     Program PWSCF     v.3.2.1  starts ...
     Today is 27Aug2007 at 23:35:27 

     Parallel version (MPI)

     Number of processors in use:      16
     R & G space division:  proc/pool =   16

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

     gamma-point specific algorithms are used


     Planes per process (thick) : nr3 =120 npp =   8 ncplane =62500

     Planes per process (smooth): nr3s= 72 npps=   5 ncplanes=25600
 
 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1      8   2616 192404    5   1046  48654  262   6090
  2      8   2616 192404    5   1046  48662  262   6090
  3      8   2616 192404    5   1046  48666  262   6090
  4      8   2616 192404    5   1046  48694  262   6090
  5      8   2616 192404    5   1046  48694  262   6090
  6      8   2616 192404    5   1046  48682  262   6090
  7      8   2616 192404    5   1048  48688  262   6090
  8      8   2617 192403    5   1047  48699  261   6087
  9      7   2618 192406    4   1048  48688  262   6086
 10      7   2618 192406    4   1046  48670  262   6086
 11      7   2618 192406    4   1046  48670  262   6086
 12      7   2618 192406    4   1046  48666  262   6086
 13      7   2620 192404    4   1046  48678  262   6086
 14      7   2618 192402    4   1046  48670  262   6086
 15      7   2618 192402    4   1046  48678  260   6084
 16      7   2618 192402    4   1046  48662  262   6086
  0    120  418753078465   72  16741 778821 4189  97403
 


     bravais-lattice index     =            0
     lattice parameter (a_0)   =       1.0000  a.u.
     unit-cell volume          =   35088.0583 (a.u.)^3
     number of atoms/cell      =          114
     number of atomic types    =            1
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-06
     beta                      =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     nstep                     =           50

     celldm(1)=   1.000000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( 45.000000  0.000000  0.000000 )  
               a(2) = ( 22.500000 38.971143  0.000000 )  
               a(3) = (  0.000000  0.000000 20.008000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  0.022222 -0.012830  0.000000 )  
               b(2) = (  0.000000  0.025660  0.000000 )  
               b(3) = (  0.000000  0.000000  0.049980 )  


     PSEUDO 1 is Si (US)    zval =  4.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   899 points
     The pseudopotential has  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Si             4.00     1.00000     Si( 1.00)

     No symmetry!

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Si  tau(  1) = (   5.1482800   5.1482800  -0.1276180  )
         2           Si  tau(  2) = (  20.5133000  20.5133000  -0.1276180  )
         3           Si  tau(  3) = (  20.5198000  10.3527000   0.1641470  )
         4           Si  tau(  4) = (  10.3527000  20.5198000   0.1641470  )
         5           Si  tau(  5) = (  15.3089000   5.1418000   0.1641470  )
         6           Si  tau(  6) = (   5.1418000  15.3089000   0.1641470  )
         7           Si  tau(  7) = (  15.4050000  15.4050000   0.1860570  )
         8           Si  tau(  8) = (  10.2566000  10.2566000   0.1860570  )
         9           Si  tau(  9) = (   9.3953400   0.1053360   0.9568340  )
        10           Si  tau( 10) = (   0.1053360   9.3953400   0.9568340  )
        11           Si  tau( 11) = (  25.5563000  16.2663000   0.9568340  )
        12           Si  tau( 12) = (  16.2663000  25.5563000   0.9568340  )
        13           Si  tau( 13) = (  19.5908000   0.2637920   1.2804000  )
        14           Si  tau( 14) = (   0.2637920  19.5908000   1.2804000  )
        15           Si  tau( 15) = (  25.3978000   6.0708300   1.2804000  )
        16           Si  tau( 16) = (   6.0708300  25.3978000   1.2804000  )
        17           Si  tau( 17) = (   2.5940600   2.5940600   2.3566000  )
        18           Si  tau( 18) = (  23.0676000  23.0676000   2.3566000  )
        19           Si  tau( 19) = (   7.6558000   7.6558000   2.6501500  )
        20           Si  tau( 20) = (  18.0058000  18.0058000   2.6501500  )
        21           Si  tau( 21) = (  12.8308000  12.8308000   2.6852100  )
        22           Si  tau( 22) = (  12.8308000   2.4556200   2.6852100  )
        23           Si  tau( 23) = (   2.4556200  12.8308000   2.6852100  )
        24           Si  tau( 24) = (  23.2060000  12.8308000   2.6852100  )
        25           Si  tau( 25) = (  12.8308000  23.2060000   2.6852100  )
        26           Si  tau( 26) = (  18.0058000   7.6558000   2.7202800  )
        27           Si  tau( 27) = (   7.6558000  18.0058000   2.7202800  )
        28           Si  tau( 28) = (  23.0676000   2.5940500   3.0138200  )
        29           Si  tau( 29) = (   2.5940500  23.0676000   3.0138200  )
        30           Si  tau( 30) = (  25.3978000  19.5908000   4.0900300  )
        31           Si  tau( 31) = (  19.5908000  25.3978000   4.0900300  )
        32           Si  tau( 32) = (   6.0708300   0.2637940   4.0900300  )
        33           Si  tau( 33) = (   0.2637940   6.0708300   4.0900300  )
        34           Si  tau( 34) = (  25.5563000   9.3953400   4.4135900  )
        35           Si  tau( 35) = (   9.3953400  25.5563000   4.4135900  )
        36           Si  tau( 36) = (  16.2663000   0.1053350   4.4135900  )
        37           Si  tau( 37) = (   0.1053350  16.2663000   4.4135900  )
        38           Si  tau( 38) = (  15.4050000  10.2566000   5.1843700  )
        39           Si  tau( 39) = (  10.2566000  15.4050000   5.1843700  )
        40           Si  tau( 40) = (  20.5198000  15.3089000   5.2062800  )
        41           Si  tau( 41) = (  15.3089000  20.5198000   5.2062800  )
        42           Si  tau( 42) = (  10.3527000   5.1418000   5.2062800  )
        43           Si  tau( 43) = (   5.1418000  10.3527000   5.2062800  )
        44           Si  tau( 44) = (  20.5133000   5.1482800   5.4980400  )
        45           Si  tau( 45) = (   5.1482800  20.5133000   5.4980400  )
        46           Si  tau( 46) = (   7.7584100   2.4823600   7.5862500  )
        47           Si  tau( 47) = (   2.4823600   7.7584100   7.5862500  )
        48           Si  tau( 48) = (  23.1793000  17.9032000   7.5862500  )
        49           Si  tau( 49) = (  17.9032000  23.1793000   7.5862500  )
        50           Si  tau( 50) = (  17.9224000  12.8308000   7.7191900  )
        51           Si  tau( 51) = (  12.8308000  17.9224000   7.7191900  )
        52           Si  tau( 52) = (  12.8308000   7.7392600   7.7191900  )
        53           Si  tau( 53) = (   7.7392600  12.8308000   7.7191900  )
        54           Si  tau( 54) = (  23.1793000   7.7584100   7.8521300  )
        55           Si  tau( 55) = (   7.7584100  23.1793000   7.8521300  )
        56           Si  tau( 56) = (  17.9032000   2.4823600   7.8521300  )
        57           Si  tau( 57) = (   2.4823600  17.9032000   7.8521300  )
        58           Si  tau( 58) = (   5.1482800   5.1482800   9.9403400  )
        59           Si  tau( 59) = (  20.5133000  20.5133000   9.9403400  )
        60           Si  tau( 60) = (  20.5198000  10.3527000  10.2321000  )
        61           Si  tau( 61) = (  10.3527000  20.5198000  10.2321000  )
        62           Si  tau( 62) = (  15.3089000   5.1418000  10.2321000  )
        63           Si  tau( 63) = (   5.1418000  15.3089000  10.2321000  )
        64           Si  tau( 64) = (  15.4050000  15.4050000  10.2540000  )
        65           Si  tau( 65) = (  10.2566000  10.2566000  10.2540000  )
        66           Si  tau( 66) = (   9.3953400   0.1053360  11.0248000  )
        67           Si  tau( 67) = (   0.1053360   9.3953400  11.0248000  )
        68           Si  tau( 68) = (  25.5563000  16.2663000  11.0248000  )
        69           Si  tau( 69) = (  16.2663000  25.5563000  11.0248000  )
        70           Si  tau( 70) = (  19.5908000   0.2637920  11.3484000  )
        71           Si  tau( 71) = (   0.2637920  19.5908000  11.3484000  )
        72           Si  tau( 72) = (  25.3978000   6.0708300  11.3484000  )
        73           Si  tau( 73) = (   6.0708300  25.3978000  11.3484000  )
        74           Si  tau( 74) = (   2.5940600   2.5940600  12.4246000  )
        75           Si  tau( 75) = (  23.0676000  23.0676000  12.4246000  )
        76           Si  tau( 76) = (   7.6558000   7.6558000  12.7181000  )
        77           Si  tau( 77) = (  18.0058000  18.0058000  12.7181000  )
        78           Si  tau( 78) = (  12.8308000  12.8308000  12.7532000  )
        79           Si  tau( 79) = (  12.8308000   2.4556200  12.7532000  )
        80           Si  tau( 80) = (   2.4556200  12.8308000  12.7532000  )
        81           Si  tau( 81) = (  23.2060000  12.8308000  12.7532000  )
        82           Si  tau( 82) = (  12.8308000  23.2060000  12.7532000  )
        83           Si  tau( 83) = (  18.0058000   7.6558000  12.7882000  )
        84           Si  tau( 84) = (   7.6558000  18.0058000  12.7882000  )
        85           Si  tau( 85) = (  23.0676000   2.5940500  13.0818000  )
        86           Si  tau( 86) = (   2.5940500  23.0676000  13.0818000  )
        87           Si  tau( 87) = (  25.3978000  19.5908000  14.1580000  )
        88           Si  tau( 88) = (  19.5908000  25.3978000  14.1580000  )
        89           Si  tau( 89) = (   6.0708300   0.2637940  14.1580000  )
        90           Si  tau( 90) = (   0.2637940   6.0708300  14.1580000  )
        91           Si  tau( 91) = (  25.5563000   9.3953400  14.4816000  )
        92           Si  tau( 92) = (   9.3953400  25.5563000  14.4816000  )
        93           Si  tau( 93) = (  16.2663000   0.1053350  14.4816000  )
        94           Si  tau( 94) = (   0.1053350  16.2663000  14.4816000  )
        95           Si  tau( 95) = (  15.4050000  10.2566000  15.2523000  )
        96           Si  tau( 96) = (  10.2566000  15.4050000  15.2523000  )
        97           Si  tau( 97) = (  20.5198000  15.3089000  15.2742000  )
        98           Si  tau( 98) = (  15.3089000  20.5198000  15.2742000  )
        99           Si  tau( 99) = (  10.3527000   5.1418000  15.2742000  )
       100           Si  tau(100) = (   5.1418000  10.3527000  15.2742000  )
       101           Si  tau(101) = (  20.5133000   5.1482800  15.5660000  )
       102           Si  tau(102) = (   5.1482800  20.5133000  15.5660000  )
       103           Si  tau(103) = (   7.7584100   2.4823600  17.6542000  )
       104           Si  tau(104) = (   2.4823600   7.7584100  17.6542000  )
       105           Si  tau(105) = (  23.1793000  17.9032000  17.6542000  )
       106           Si  tau(106) = (  17.9032000  23.1793000  17.6542000  )
       107           Si  tau(107) = (  17.9224000  12.8308000  17.7872000  )
       108           Si  tau(108) = (  12.8308000  17.9224000  17.7872000  )
       109           Si  tau(109) = (  12.8308000   7.7392600  17.7872000  )
       110           Si  tau(110) = (   7.7392600  12.8308000  17.7872000  )
       111           Si  tau(111) = (  23.1793000   7.7584100  17.9201000  )
       112           Si  tau(112) = (   7.7584100  23.1793000  17.9201000  )
       113           Si  tau(113) = (  17.9032000   2.4823600  17.9201000  )
       114           Si  tau(114) = (   2.4823600  17.9032000  17.9201000  )

     number of k points=    1  gaussian broad. (Ry)=  0.0200     ngauss =  -1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     G cutoff =    7.5991  (1539233 G-vectors)     FFT grid: (250,250,120)
     G cutoff =    3.0396  ( 389411 G-vectors)  smooth grid: (160,160, 72)

     nbndx  =  1096  nbnd   =   274  natomwfc =   456  npwx   =    3045
     nelec  = 456.00  nkb   =  2052  ngl    =   43107

     Initial potential from superposition of free atoms
     Check: negative starting charge=   -0.005769

     starting charge  455.92349, renormalised to  456.00000

     negative rho (up, down):  0.577E-02 0.000E+00
     Starting wfc are atomic

     total cpu time spent up to now is    302.49 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     negative rho (up, down):  0.758E-02 0.000E+00

     total cpu time spent up to now is    850.93 secs

     total energy              = -1088.25383327 Ry
     Harris-Foulkes estimate   = -1091.10153574 Ry
     estimated scf accuracy    <     5.21155795 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-03,  avg # of iterations =  6.0

     negative rho (up, down):  0.665E-02 0.000E+00

     total cpu time spent up to now is   1475.07 secs

     total energy              = -1075.73727293 Ry
     Harris-Foulkes estimate   = -1098.14336717 Ry
     estimated scf accuracy    <   159.90042253 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-03,  avg # of iterations =  6.0

     negative rho (up, down):  0.522E-02 0.000E+00

     total cpu time spent up to now is   2118.58 secs

     total energy              = -1087.36433314 Ry
     Harris-Foulkes estimate   = -1092.09661645 Ry
     estimated scf accuracy    <    35.13393847 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.14E-03,  avg # of iterations =  5.0

     negative rho (up, down):  0.536E-02 0.000E+00

     total cpu time spent up to now is   2652.71 secs

     total energy              = -1089.55117964 Ry
     Harris-Foulkes estimate   = -1090.58140712 Ry
     estimated scf accuracy    <     3.72692192 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.17E-04,  avg # of iterations =  4.0

     negative rho (up, down):  0.567E-02 0.000E+00

     total cpu time spent up to now is   3150.08 secs

     total energy              = -1089.26586934 Ry
     Harris-Foulkes estimate   = -1091.09604043 Ry
     estimated scf accuracy    <    17.80862293 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.17E-04,  avg # of iterations =  4.0

     negative rho (up, down):  0.580E-02 0.000E+00

     total cpu time spent up to now is 
     total cpu time spent up to now is  30836.97 secs

     total energy              = -1090.03756968 Ry
     Harris-Foulkes estimate   = -1090.23243776 Ry
     estimated scf accuracy    <     2.13223552 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.67E-04,  avg # of iterations =  1.0

     negative rho (up, down):  0.635E-02 0.000E+00

     total cpu time spent up to now is  33938.23 secs

     total energy              = -1090.10520736 Ry
     Harris-Foulkes estimate   = -1090.14805926 Ry
     estimated scf accuracy    <     0.40844055 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.96E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.639E-02 0.000E+00

     total cpu time spent up to now is  37057.74 secs

     total energy              = -1090.10259067 Ry
     Harris-Foulkes estimate   = -1090.15497046 Ry
     estimated scf accuracy    <     0.88169384 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.96E-05,  avg # of iterations =  1.0

     negative rho (up, down):  0.695E-02 0.000E+00

     total cpu time spent up to now is  39706.93 secs

     total energy              = -1090.12579030 Ry
     Harris-Foulkes estimate   = -1090.14080549 Ry
     estimated scf accuracy    <     0.09298641 Ry

     iteration # 12     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-05,  avg # of iterations =  3.0

     negative rho (up, down):  0.700E-02 0.000E+00

     total cpu time spent up to now is  42959.54 secs

     total energy              = -1090.12455217 Ry
     Harris-Foulkes estimate   = -1090.13672382 Ry
     estimated scf accuracy    <     0.03861216 Ry

     iteration # 13     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.47E-06,  avg # of iterations =  9.0

     negative rho (up, down):  0.702E-02 0.000E+00

     total cpu time spent up to now is  46359.04 secs

     total energy              = -1090.11554411 Ry
     Harris-Foulkes estimate   = -1090.15164460 Ry
     estimated scf accuracy    <     0.24974025 Ry

     iteration # 14     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.47E-06,  avg # of iterations =  5.0

     negative rho (up, down):  0.702E-02 0.000E+00

     total cpu time spent up to now is  49690.35 secs

     total energy              = -1090.12729340 Ry
     Harris-Foulkes estimate   = -1090.13689805 Ry
     estimated scf accuracy    <     0.10744172 Ry

     iteration # 15     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.47E-06,  avg # of iterations =  5.0

     negative rho (up, down):  0.702E-02 0.000E+00

     total cpu time spent up to now is  52957.28 secs

     total energy              = -1090.12696404 Ry
     Harris-Foulkes estimate   = -1090.13854193 Ry
     estimated scf accuracy    <     0.16692145 Ry

     iteration # 16     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.47E-06,  avg # of iterations =  2.0

     negative rho (up, down):  0.704E-02 0.000E+00

     total cpu time spent up to now is  55760.32 secs

     total energy              = -1090.13160332 Ry
     Harris-Foulkes estimate   = -1090.13471261 Ry
     estimated scf accuracy    <     0.03336028 Ry

     iteration # 17     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.32E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.705E-02 0.000E+00

     total cpu time spent up to now is  57794.18 secs

     total energy              = -1090.13233058 Ry
     Harris-Foulkes estimate   = -1090.13422554 Ry
     estimated scf accuracy    <     0.01991772 Ry

     iteration # 18     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.37E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.706E-02 0.000E+00

     total cpu time spent up to now is  59827.25 secs

     total energy              = -1090.13191602 Ry
     Harris-Foulkes estimate   = -1090.13463468 Ry
     estimated scf accuracy    <     0.03787859 Ry

     iteration # 19     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.37E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.707E-02 0.000E+00

     total cpu time spent up to now is  61935.10 secs

     total energy              = -1090.13275444 Ry
     Harris-Foulkes estimate   = -1090.13393134 Ry
     estimated scf accuracy    <     0.01257766 Ry

     iteration # 20     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.76E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.707E-02 0.000E+00

     total cpu time spent up to now is  63966.15 secs

     total energy              = -1090.13272621 Ry
     Harris-Foulkes estimate   = -1090.13402028 Ry
     estimated scf accuracy    <     0.02483373 Ry

     iteration # 21     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.76E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.709E-02 0.000E+00

     total cpu time spent up to now is  65995.23 secs

     total energy              = -1090.13326717 Ry
     Harris-Foulkes estimate   = -1090.13351552 Ry
     estimated scf accuracy    <     0.00200698 Ry

     iteration # 22     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.40E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.709E-02 0.000E+00

     total cpu time spent up to now is  68117.85 secs

     total energy              = -1090.13308034 Ry
     Harris-Foulkes estimate   = -1090.13378872 Ry
     estimated scf accuracy    <     0.00533015 Ry

     iteration # 23     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.40E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  70198.70 secs

     total energy              = -1090.13331980 Ry
     Harris-Foulkes estimate   = -1090.13349796 Ry
     estimated scf accuracy    <     0.00095772 Ry

     iteration # 24     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  72354.37 secs

     total energy              = -1090.13321394 Ry
     Harris-Foulkes estimate   = -1090.13360010 Ry
     estimated scf accuracy    <     0.00370816 Ry

     iteration # 25     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  74444.69 secs

     total energy              = -1090.13319769 Ry
     Harris-Foulkes estimate   = -1090.13364976 Ry
     estimated scf accuracy    <     0.00726191 Ry

     iteration # 26     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  76551.51 secs

     total energy              = -1090.13326700 Ry
     Harris-Foulkes estimate   = -1090.13357132 Ry
     estimated scf accuracy    <     0.00322612 Ry

     iteration # 27     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  78658.14 secs

     total energy              = -1090.13325124 Ry
     Harris-Foulkes estimate   = -1090.13360362 Ry
     estimated scf accuracy    <     0.00449523 Ry

     iteration # 28     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  80763.74 secs

     total energy              = -1090.13325169 Ry
     Harris-Foulkes estimate   = -1090.13358797 Ry
     estimated scf accuracy    <     0.00464658 Ry

     iteration # 29     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  82814.92 secs

     total energy              = -1090.13331117 Ry
     Harris-Foulkes estimate   = -1090.13353026 Ry
     estimated scf accuracy    <     0.00251600 Ry

     iteration # 30     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  84892.89 secs

     total energy              = -1090.13304552 Ry
     Harris-Foulkes estimate   = -1090.13375151 Ry
     estimated scf accuracy    <     0.01304825 Ry

     iteration # 31     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  87009.35 secs

     total energy              = -1090.13312058 Ry
     Harris-Foulkes estimate   = -1090.13374819 Ry
     estimated scf accuracy    <     0.00758286 Ry

     iteration # 32     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is  89139.59 secs

     total energy              = -1090.13333323 Ry
     Harris-Foulkes estimate   = -1090.13350272 Ry
     estimated scf accuracy    <     0.00111800 Ry

     iteration # 33     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is  91282.78 secs

     total energy              = -1090.13319014 Ry
     Harris-Foulkes estimate   = -1090.13367452 Ry
     estimated scf accuracy    <     0.00379489 Ry

     iteration # 34     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is  93440.45 secs

     total energy              = -1090.13330096 Ry
     Harris-Foulkes estimate   = -1090.13352931 Ry
     estimated scf accuracy    <     0.00208489 Ry

     iteration # 35     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  95516.34 secs

     total energy              = -1090.13316527 Ry
     Harris-Foulkes estimate   = -1090.13367539 Ry
     estimated scf accuracy    <     0.00819015 Ry

     iteration # 36     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  97662.82 secs

     total energy              = -1090.13310973 Ry
     Harris-Foulkes estimate   = -1090.13372165 Ry
     estimated scf accuracy    <     0.00666717 Ry

     iteration # 37     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  99813.68 secs

     total energy              = -1090.13312892 Ry
     Harris-Foulkes estimate   = -1090.13370621 Ry
     estimated scf accuracy    <     0.00741841 Ry

     iteration # 38     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 102005.15 secs

     total energy              = -1090.13276372 Ry
     Harris-Foulkes estimate   = -1090.13402739 Ry
     estimated scf accuracy    <     0.01852320 Ry

     iteration # 39     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 104176.35 secs

     total energy              = -1090.13295974 Ry
     Harris-Foulkes estimate   = -1090.13387968 Ry
     estimated scf accuracy    <     0.01183337 Ry

     iteration # 40     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 106350.00 secs

     total energy              = -1090.13295392 Ry
     Harris-Foulkes estimate   = -1090.13387865 Ry
     estimated scf accuracy    <     0.01788765 Ry

     iteration # 41     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 108418.11 secs

     total energy              = -1090.13322547 Ry
     Harris-Foulkes estimate   = -1090.13355995 Ry
     estimated scf accuracy    <     0.00307257 Ry

     iteration # 42     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 110628.57 secs

     total energy              = -1090.13288097 Ry
     Harris-Foulkes estimate   = -1090.13399243 Ry
     estimated scf accuracy    <     0.00986233 Ry

     iteration # 43     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 112842.98 secs

     total energy              = -1090.13316237 Ry
     Harris-Foulkes estimate   = -1090.13362186 Ry
     estimated scf accuracy    <     0.00296688 Ry

     iteration # 44     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 115112.87 secs

     total energy              = -1090.13263838 Ry
     Harris-Foulkes estimate   = -1090.13409898 Ry
     estimated scf accuracy    <     0.01508241 Ry

     iteration # 45     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is 117342.34 secs

     total energy              = -1090.13244779 Ry
     Harris-Foulkes estimate   = -1090.13437948 Ry
     estimated scf accuracy    <     0.03239692 Ry

     iteration # 46     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 119592.90 secs

     total energy              = -1090.13272845 Ry
     Harris-Foulkes estimate   = -1090.13404669 Ry
     estimated scf accuracy    <     0.01477949 Ry

     iteration # 47     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 121811.65 secs

     total energy              = -1090.13282065 Ry
     Harris-Foulkes estimate   = -1090.13400956 Ry
     estimated scf accuracy    <     0.01497645 Ry

     iteration # 48     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 124056.13 secs

     total energy              = -1090.13264222 Ry
     Harris-Foulkes estimate   = -1090.13414074 Ry
     estimated scf accuracy    <     0.02173251 Ry

     iteration # 49     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 127286.46 secs

     total energy              = -1090.13279820 Ry
     Harris-Foulkes estimate   = -1090.13397074 Ry
     estimated scf accuracy    <     0.01470452 Ry

     iteration # 50     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  4.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 130324.31 secs

     total energy              = -1090.13119781 Ry
     Harris-Foulkes estimate   = -1090.13528628 Ry
     estimated scf accuracy    <     0.07914625 Ry

     iteration # 51     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  5.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 133977.91 secs

     total energy              = -1090.13159517 Ry
     Harris-Foulkes estimate   = -1090.13526787 Ry
     estimated scf accuracy    <     0.04260459 Ry

     iteration # 52     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 137166.91 secs

     total energy              = -1090.13271472 Ry
     Harris-Foulkes estimate   = -1090.13392962 Ry
     estimated scf accuracy    <     0.00869019 Ry

     iteration # 53     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 140610.80 secs

     total energy              = -1090.13162246 Ry
     Harris-Foulkes estimate   = -1090.13519752 Ry
     estimated scf accuracy    <     0.02943279 Ry

     iteration # 54     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  4.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is 144492.67 secs

     total energy              = -1090.13226089 Ry
     Harris-Foulkes estimate   = -1090.13435478 Ry
     estimated scf accuracy    <     0.02115470 Ry

     iteration # 55     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  4.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is 147808.17 secs

     total energy              = -1090.13132206 Ry
     Harris-Foulkes estimate   = -1090.13538887 Ry
     estimated scf accuracy    <     0.06679942 Ry

     iteration # 56     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  4.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 151610.03 secs

     total energy              = -1090.13098619 Ry
     Harris-Foulkes estimate   = -1090.13558945 Ry
     estimated scf accuracy    <     0.05200237 Ry

     iteration # 57     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  4.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 155183.33 secs

     total energy              = -1090.13093147 Ry
     Harris-Foulkes estimate   = -1090.13563972 Ry
     estimated scf accuracy    <     0.06048745 Ry

     iteration # 58     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  9.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 158688.20 secs

     total energy              = -1090.12720812 Ry
     Harris-Foulkes estimate   = -1090.13894133 Ry
     estimated scf accuracy    <     0.17738766 Ry

     iteration # 59     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  8.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 162406.96 secs

     total energy              = -1090.12856123 Ry
     Harris-Foulkes estimate   = -1090.13790280 Ry
     estimated scf accuracy    <     0.11563233 Ry

     iteration # 60     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  6.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 166136.92 secs

     total energy              = -1090.12697329 Ry
     Harris-Foulkes estimate   = -1090.13958886 Ry
     estimated scf accuracy    <     0.25292552 Ry

     iteration # 61     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  9.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 169547.79 secs

     total energy              = -1090.13117733 Ry
     Harris-Foulkes estimate   = -1090.13487440 Ry
     estimated scf accuracy    <     0.03376667 Ry

     iteration # 62     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  7.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 173711.21 secs

     total energy              = -1090.12717279 Ry
     Harris-Foulkes estimate   = -1090.13975728 Ry
     estimated scf accuracy    <     0.11521287 Ry

     iteration # 63     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  7.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 177685.53 secs

     total energy              = -1090.13056195 Ry
     Harris-Foulkes estimate   = -1090.13547132 Ry
     estimated scf accuracy    <     0.03304641 Ry

     iteration # 64     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  6.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is 181555.21 secs

     total energy              = -1090.12487747 Ry
     Harris-Foulkes estimate   = -1090.14034922 Ry
     estimated scf accuracy    <     0.16570331 Ry

     iteration # 65     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  9.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is 185381.01 secs

     total energy              = -1090.12080147 Ry
     Harris-Foulkes estimate   = -1090.14555628 Ry
     estimated scf accuracy    <     0.40757460 Ry

     iteration # 66     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  8.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is 189409.08 secs

     total energy              = -1090.12132434 Ry
     Harris-Foulkes estimate   = -1090.14436878 Ry
     estimated scf accuracy    <     0.27476086 Ry

     iteration # 67     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  9.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is 193209.10 secs

     total energy              = -1090.12411315 Ry
     Harris-Foulkes estimate   = -1090.14231718 Ry
     estimated scf accuracy    <     0.22164231 Ry

     iteration # 68     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  8.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 197431.74 secs

     total energy              = -1090.12175331 Ry
     Harris-Foulkes estimate   = -1090.14426140 Ry
     estimated scf accuracy    <     0.34137293 Ry

     iteration # 69     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  8.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 201287.71 secs

     total energy              = -1090.12637317 Ry
     Harris-Foulkes estimate   = -1090.13937361 Ry
     estimated scf accuracy    <     0.15336741 Ry

     iteration # 70     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  7.0

     negative rho (up, down):  0.712E-02 0.000E+00

     total cpu time spent up to now is 205282.58 secs

     total energy              = -1090.11034747 Ry
     Harris-Foulkes estimate   = -1090.15258012 Ry
     estimated scf accuracy    <     0.81749044 Ry

     iteration # 71     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  7.0

     negative rho (up, down):  0.712E-02 0.000E+00

     total cpu time spent up to now is 209763.64 secs

     total energy              = -1090.11266849 Ry
     Harris-Foulkes estimate   = -1090.15417233 Ry
     estimated scf accuracy    <     0.45246798 Ry

     iteration # 72     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  8.0

     negative rho (up, down):  0.713E-02 0.000E+00

     total cpu time spent up to now is 213910.86 secs

     total energy              = -1090.12324113 Ry
     Harris-Foulkes estimate   = -1090.14019193 Ry
     estimated scf accuracy    <     0.12095031 Ry

     iteration # 73     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  7.0

     negative rho (up, down):  0.712E-02 0.000E+00

     total cpu time spent up to now is 217928.57 secs

     total energy              = -1090.10445591 Ry
     Harris-Foulkes estimate   = -1090.16174286 Ry
     estimated scf accuracy    <     0.47889438 Ry

     iteration # 74     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  6.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 222483.21 secs

     total energy              = -1090.11266407 Ry
     Harris-Foulkes estimate   = -1090.15041773 Ry
     estimated scf accuracy    <     0.41465405 Ry

     iteration # 75     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  8.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 226787.51 secs

     total energy              = -1090.10608537 Ry
     Harris-Foulkes estimate   = -1090.15956350 Ry
     estimated scf accuracy    <     0.84530725 Ry

     iteration # 76     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  7.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 231193.80 secs

     total energy              = -1090.10607466 Ry
     Harris-Foulkes estimate   = -1090.15787332 Ry
     estimated scf accuracy    <     0.59251506 Ry

     iteration # 77     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  8.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is 235576.82 secs

     total energy              = -1090.10459361 Ry
     Harris-Foulkes estimate   = -1090.15949755 Ry
     estimated scf accuracy    <     0.68350934 Ry

     iteration # 78     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  8.0

     negative rho (up, down):  0.712E-02 0.000E+00

     total cpu time spent up to now is 238742.64 secs

     total energy              = -1090.06024824 Ry
     Harris-Foulkes estimate   = -1090.20000751 Ry
     estimated scf accuracy    <     2.07986905 Ry

     iteration # 79     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  7.0

     negative rho (up, down):  0.713E-02 0.000E+00

     total cpu time spent up to now is 241876.20 secs

     total energy              = -1090.06436786 Ry
     Harris-Foulkes estimate   = -1090.19559949 Ry
     estimated scf accuracy    <     1.51726701 Ry

     iteration # 80     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.715E-02 0.000E+00

     total cpu time spent up to now is 245080.76 secs

     total energy              = -1090.03087829 Ry
     Harris-Foulkes estimate   = -1090.23973335 Ry
     estimated scf accuracy    <     3.97359541 Ry

     iteration # 81     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations = 10.0

     negative rho (up, down):  0.715E-02 0.000E+00

     total cpu time spent up to now is 249092.34 secs

     total energy              = -1090.09972159 Ry
     Harris-Foulkes estimate   = -1090.15530349 Ry
     estimated scf accuracy    <     0.48305585 Ry

     iteration # 82     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  8.0

     negative rho (up, down):  0.717E-02 0.000E+00

     total cpu time spent up to now is 253197.91 secs

     total energy              = -1090.04707295 Ry
     Harris-Foulkes estimate   = -1090.22310011 Ry
     estimated scf accuracy    <     1.58610976 Ry

     iteration # 83     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  7.0

     negative rho (up, down):  0.714E-02 0.000E+00

     total cpu time spent up to now is 257450.26 secs

     total energy              = -1090.10028502 Ry
     Harris-Foulkes estimate   = -1090.15803514 Ry
     estimated scf accuracy    <     0.39777231 Ry

     iteration # 84     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  9.0

     negative rho (up, down):  0.713E-02 0.000E+00

     total cpu time spent up to now is 261533.01 secs

     total energy              = -1090.04059568 Ry
     Harris-Foulkes estimate   = -1090.20955141 Ry
     estimated scf accuracy    <     1.81092823 Ry

     iteration # 85     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     2 eigenvalues not converged
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.714E-02 0.000E+00

     total cpu time spent up to now is 265514.61 secs

     total energy              = -1089.99184970 Ry
     Harris-Foulkes estimate   = -1090.27366700 Ry
     estimated scf accuracy    <     4.28704474 Ry

     iteration # 86     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.714E-02 0.000E+00

     total cpu time spent up to now is 270084.41 secs

     total energy              = -1089.96297586 Ry
     Harris-Foulkes estimate   = -1090.30141129 Ry
     estimated scf accuracy    <     3.87664086 Ry

     iteration # 87     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     3 eigenvalues not converged
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.713E-02 0.000E+00

     total cpu time spent up to now is 274600.74 secs

     total energy              = -1090.00698412 Ry
     Harris-Foulkes estimate   = -1090.25957297 Ry
     estimated scf accuracy    <     2.73481372 Ry

     iteration # 88     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  9.0

     negative rho (up, down):  0.716E-02 0.000E+00

     total cpu time spent up to now is 278931.20 secs

     total energy              = -1089.97575197 Ry
     Harris-Foulkes estimate   = -1090.29404137 Ry
     estimated scf accuracy    <     4.54619353 Ry

     iteration # 89     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations =  7.0

     negative rho (up, down):  0.715E-02 0.000E+00

     total cpu time spent up to now is 283062.32 secs

     total energy              = -1090.04818751 Ry
     Harris-Foulkes estimate   = -1090.20898683 Ry
     estimated scf accuracy    <     1.77207805 Ry

     iteration # 90     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.719E-02 0.000E+00

     total cpu time spent up to now is 287376.22 secs

     total energy              = -1089.93145963 Ry
     Harris-Foulkes estimate   = -1090.31633059 Ry
     estimated scf accuracy    <     6.71463394 Ry

     iteration # 91     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations = 16.0

     negative rho (up, down):  0.722E-02 0.000E+00

     total cpu time spent up to now is 291635.51 secs

     total energy              = -1089.94320143 Ry
     Harris-Foulkes estimate   = -1090.33825307 Ry
     estimated scf accuracy    <     3.92775537 Ry

     iteration # 92     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations = 18.0

     negative rho (up, down):  0.722E-02 0.000E+00

     total cpu time spent up to now is 295064.52 secs

     total energy              = -1090.02856645 Ry
     Harris-Foulkes estimate   = -1090.20098283 Ry
     estimated scf accuracy    <     1.19396266 Ry

     iteration # 93     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.723E-02 0.000E+00

     total cpu time spent up to now is 298626.51 secs

     total energy              = -1089.84117650 Ry
     Harris-Foulkes estimate   = -1090.43434263 Ry
     estimated scf accuracy    <     4.53711531 Ry

     iteration # 94     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.721E-02 0.000E+00

     total cpu time spent up to now is 302310.51 secs

     total energy              = -1089.86207274 Ry
     Harris-Foulkes estimate   = -1090.37632790 Ry
     estimated scf accuracy    <     5.52972361 Ry

     iteration # 95     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.721E-02 0.000E+00

     total cpu time spent up to now is 305862.90 secs

     total energy              = -1089.84994291 Ry
     Harris-Foulkes estimate   = -1090.44070479 Ry
     estimated scf accuracy    <     8.34510521 Ry

     iteration # 96     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations = 19.0

     negative rho (up, down):  0.719E-02 0.000E+00

     total cpu time spent up to now is 309393.06 secs

     total energy              = -1089.91723409 Ry
     Harris-Foulkes estimate   = -1090.34094414 Ry
     estimated scf accuracy    <     4.48741715 Ry

     iteration # 97     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.718E-02 0.000E+00

     total cpu time spent up to now is 312885.05 secs

     total energy              = -1089.91714912 Ry
     Harris-Foulkes estimate   = -1090.34321048 Ry
     estimated scf accuracy    <     4.56982397 Ry

     iteration # 98     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.725E-02 0.000E+00

     total cpu time spent up to now is 316509.34 secs

     total energy              = -1089.66385565 Ry
     Harris-Foulkes estimate   = -1090.61475702 Ry
     estimated scf accuracy    <    12.14853295 Ry

     iteration # 99     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     1 eigenvalues not converged
     ethr =  2.10E-07,  avg # of iterations = 20.0

     negative rho (up, down):  0.726E-02 0.000E+00

     total cpu time spent up to now is 320303.82 secs

     total energy              = -1089.65199158 Ry
     Harris-Foulkes estimate   = -1090.60368559 Ry
     estimated scf accuracy    <     9.52102121 Ry

     iteration #100     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.10E-07,  avg # of iterations = 14.0

     negative rho (up, down):  0.734E-02 0.000E+00

     total cpu time spent up to now is 324181.81 secs

     total energy              = -1089.52408861 Ry
     Harris-Foulkes estimate   = -1090.94440434 Ry
     estimated scf accuracy    <    21.12247489 Ry

     End of self-consistent calculation

     convergence NOT achieved, stopping

     Writing output data file pwscf.save
 
     PWSCF        :     3d   18h 3m CPU time,        6d    8h 3m wall time

     init_run     :  2183.08s CPU
     electrons    :321998.67s CPU
 
 
     electrons    :321998.67s CPU
     c_bands      :169781.26s CPU (     100 calls,1697.813 s avg)
     sum_band     : 70284.52s CPU (     100 calls, 702.845 s avg)
     v_of_rho     :  1516.01s CPU (     101 calls,  15.010 s avg)
     v_h          :   137.68s CPU (     101 calls,   1.363 s avg)
     v_xc         :  1378.58s CPU (     101 calls,  13.649 s avg)
     newd         : 81139.26s CPU (     101 calls, 803.359 s avg)
     mix_rho      :    29.55s CPU (     100 calls,   0.295 s avg)
 
     c_bands      :169781.26s CPU (     100 calls,1697.813 s avg)
     init_us_2    :   205.15s CPU (     201 calls,   1.021 s avg)
     cegterg      :168938.52s CPU (     100 calls,1689.385 s avg)
 
     sum_band     : 70284.52s CPU (     100 calls, 702.845 s avg)
     becsum       :     3.76s CPU (     100 calls,   0.038 s avg)
     addusdens    : 54194.41s CPU (     100 calls, 541.944 s avg)
 
     cegterg      :168938.52s CPU (     100 calls,1689.385 s avg)
     h_psi        : 92004.67s CPU (     769 calls, 119.642 s avg)
     g_psi        :   111.81s CPU (     668 calls,   0.167 s avg)
     diaghg       :  1165.13s CPU (     768 calls,   1.517 s avg)
     update       : 11303.70s CPU (     668 calls,  16.922 s avg)
     last         :  8294.86s CPU (     124 calls,  66.894 s avg)
 
     h_psi        : 92004.67s CPU (     769 calls, 119.642 s avg)
     init         :    37.73s CPU (     769 calls,   0.049 s avg)
     add_vuspsi   : 41347.67s CPU (     769 calls,  53.768 s avg)
     s_psi        : 37853.26s CPU (     769 calls,  49.224 s avg)
 
     General routines
     ccalbec      : 12999.56s CPU (     100 calls, 129.996 s avg)
     cft3         :  1574.09s CPU (    1414 calls,   1.113 s avg)
     cft3s        : 12269.31s CPU (  100333 calls,   0.122 s avg)
     interpolate  :   280.51s CPU (     201 calls,   1.396 s avg)
     davcio       :     0.02s CPU (     101 calls,   0.000 s avg)
 
     Parallel routines
     reduce       :     7.48s CPU (    8051 calls,   0.001 s avg)
     fft_scatter  :  1296.73s CPU (  101747 calls,   0.013 s avg)
  h_psi        : 16077.19s CPU (     769 calls,  20.907 s avg)
     init         :    10.48s CPU (     769 calls,   0.014 s avg)
     add_vuspsi   :  7212.60s CPU (     769 calls,   9.379 s avg)
     s_psi        :  7216.50s CPU (     769 calls,   9.384 s avg)
 
     General routines
     ccalbec      :  2244.51s CPU (     100 calls,  22.445 s avg)
     cft3         :   221.16s CPU (    1414 calls,   0.156 s avg)
     cft3s        :  1287.60s CPU (  100327 calls,   0.013 s avg)
     interpolate  :    38.92s CPU (     201 calls,   0.194 s avg)
     davcio       :     0.01s CPU (     101 calls,   0.000 s avg)
 
     Parallel routines
     reduce       :    14.21s CPU (    8051 calls,   0.002 s avg)
     fft_scatter  :   169.07s CPU (  101741 calls,   0.002 s avg)

     Program PWSCF     v.3.2.1  starts ...
     Today is  1Sep2007 at  5:29: 7 

     Parallel version (MPI)

     Number of processors in use:      16
     R & G space division:  proc/pool =   16

     Ultrasoft (Vanderbilt) Pseudopotentials

     Current dimensions of program pwscf are:

     ntypx = 10   npk = 40000  lmax =  3
     nchix =  6  ndmx =  2000  nbrx = 14  nqfx =  8

     Starting configuration read from file       pwscf.save

     gamma-point specific algorithms are used


     Planes per process (thick) : nr3 =120 npp =   8 ncplane =62500

     Planes per process (smooth): nr3s= 72 npps=   5 ncplanes=25600
 
 Proc/  planes cols    G   planes cols    G    columns  G
 Pool       (dense grid)      (smooth grid)   (wavefct grid)
  1      8   2616 192404    5   1046  48654  262   6090
  2      8   2616 192404    5   1046  48662  262   6090
  3      8   2616 192404    5   1046  48666  262   6090
  4      8   2616 192404    5   1046  48694  262   6090
  5      8   2616 192404    5   1046  48694  262   6090
  6      8   2616 192404    5   1046  48682  262   6090
  7      8   2616 192404    5   1048  48688  262   6090
  8      8   2617 192403    5   1047  48699  261   6087
  9      7   2618 192406    4   1048  48688  262   6086
 10      7   2618 192406    4   1046  48670  262   6086
 11      7   2618 192406    4   1046  48670  262   6086
 12      7   2618 192406    4   1046  48666  262   6086
 13      7   2620 192404    4   1046  48678  262   6086
 14      7   2618 192402    4   1046  48670  262   6086
 15      7   2618 192402    4   1046  48678  260   6084
 16      7   2618 192402    4   1046  48662  262   6086
  0    120  418753078465   72  16741 778821 4189  97403
 


     bravais-lattice index     =            0
     lattice parameter (a_0)   =       1.0000  a.u.
     unit-cell volume          =   35088.0583 (a.u.)^3
     number of atoms/cell      =          114
     number of atomic types    =            1
     kinetic-energy cutoff     =      30.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-06
     beta                      =       0.7000
     number of iterations used =           12  local-TF  mixing
     Exchange-correlation      =  SLA  PW   PBE  PBE (1434)
     nstep                     =           50

     celldm(1)=   1.000000  celldm(2)=   0.000000  celldm(3)=   0.000000
     celldm(4)=   0.000000  celldm(5)=   0.000000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of a_0)
               a(1) = ( 45.000000  0.000000  0.000000 )  
               a(2) = ( 22.500000 38.971143  0.000000 )  
               a(3) = (  0.000000  0.000000 20.008000 )  

     reciprocal axes: (cart. coord. in units 2 pi/a_0)
               b(1) = (  0.022222 -0.012830  0.000000 )  
               b(2) = (  0.000000  0.025660  0.000000 )  
               b(3) = (  0.000000  0.000000  0.049980 )  


     PSEUDO 1 is Si (US)    zval =  4.0   lmax= 2   lloc= 0
     Version   0  0  0 of US pseudo code
     Using log mesh of   899 points
     The pseudopotential has  6 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
                l(5) =   2
                l(6) =   2
     Q(r) pseudized with  8 coefficients,  rinner =    0.900   0.900   0.900
                                                       0.900   0.900

     atomic species   valence    mass     pseudopotential
        Si             4.00     1.00000     Si( 1.00)

     No symmetry!

   Cartesian axes

     site n.     atom                  positions (a_0 units)
         1           Si  tau(  1) = (   5.1482800   5.1482800  -0.1276180  )
         2           Si  tau(  2) = (  20.5133000  20.5133000  -0.1276180  )
         3           Si  tau(  3) = (  20.5198000  10.3527000   0.1641470  )
         4           Si  tau(  4) = (  10.3527000  20.5198000   0.1641470  )
         5           Si  tau(  5) = (  15.3089000   5.1418000   0.1641470  )
         6           Si  tau(  6) = (   5.1418000  15.3089000   0.1641470  )
         7           Si  tau(  7) = (  15.4050000  15.4050000   0.1860570  )
         8           Si  tau(  8) = (  10.2566000  10.2566000   0.1860570  )
         9           Si  tau(  9) = (   9.3953400   0.1053360   0.9568340  )
        10           Si  tau( 10) = (   0.1053360   9.3953400   0.9568340  )
        11           Si  tau( 11) = (  25.5563000  16.2663000   0.9568340  )
        12           Si  tau( 12) = (  16.2663000  25.5563000   0.9568340  )
        13           Si  tau( 13) = (  19.5908000   0.2637920   1.2804000  )
        14           Si  tau( 14) = (   0.2637920  19.5908000   1.2804000  )
        15           Si  tau( 15) = (  25.3978000   6.0708300   1.2804000  )
        16           Si  tau( 16) = (   6.0708300  25.3978000   1.2804000  )
        17           Si  tau( 17) = (   2.5940600   2.5940600   2.3566000  )
        18           Si  tau( 18) = (  23.0676000  23.0676000   2.3566000  )
        19           Si  tau( 19) = (   7.6558000   7.6558000   2.6501500  )
        20           Si  tau( 20) = (  18.0058000  18.0058000   2.6501500  )
        21           Si  tau( 21) = (  12.8308000  12.8308000   2.6852100  )
        22           Si  tau( 22) = (  12.8308000   2.4556200   2.6852100  )
        23           Si  tau( 23) = (   2.4556200  12.8308000   2.6852100  )
        24           Si  tau( 24) = (  23.2060000  12.8308000   2.6852100  )
        25           Si  tau( 25) = (  12.8308000  23.2060000   2.6852100  )
        26           Si  tau( 26) = (  18.0058000   7.6558000   2.7202800  )
        27           Si  tau( 27) = (   7.6558000  18.0058000   2.7202800  )
        28           Si  tau( 28) = (  23.0676000   2.5940500   3.0138200  )
        29           Si  tau( 29) = (   2.5940500  23.0676000   3.0138200  )
        30           Si  tau( 30) = (  25.3978000  19.5908000   4.0900300  )
        31           Si  tau( 31) = (  19.5908000  25.3978000   4.0900300  )
        32           Si  tau( 32) = (   6.0708300   0.2637940   4.0900300  )
        33           Si  tau( 33) = (   0.2637940   6.0708300   4.0900300  )
        34           Si  tau( 34) = (  25.5563000   9.3953400   4.4135900  )
        35           Si  tau( 35) = (   9.3953400  25.5563000   4.4135900  )
        36           Si  tau( 36) = (  16.2663000   0.1053350   4.4135900  )
        37           Si  tau( 37) = (   0.1053350  16.2663000   4.4135900  )
        38           Si  tau( 38) = (  15.4050000  10.2566000   5.1843700  )
        39           Si  tau( 39) = (  10.2566000  15.4050000   5.1843700  )
        40           Si  tau( 40) = (  20.5198000  15.3089000   5.2062800  )
        41           Si  tau( 41) = (  15.3089000  20.5198000   5.2062800  )
        42           Si  tau( 42) = (  10.3527000   5.1418000   5.2062800  )
        43           Si  tau( 43) = (   5.1418000  10.3527000   5.2062800  )
        44           Si  tau( 44) = (  20.5133000   5.1482800   5.4980400  )
        45           Si  tau( 45) = (   5.1482800  20.5133000   5.4980400  )
        46           Si  tau( 46) = (   7.7584100   2.4823600   7.5862500  )
        47           Si  tau( 47) = (   2.4823600   7.7584100   7.5862500  )
        48           Si  tau( 48) = (  23.1793000  17.9032000   7.5862500  )
        49           Si  tau( 49) = (  17.9032000  23.1793000   7.5862500  )
        50           Si  tau( 50) = (  17.9224000  12.8308000   7.7191900  )
        51           Si  tau( 51) = (  12.8308000  17.9224000   7.7191900  )
        52           Si  tau( 52) = (  12.8308000   7.7392600   7.7191900  )
        53           Si  tau( 53) = (   7.7392600  12.8308000   7.7191900  )
        54           Si  tau( 54) = (  23.1793000   7.7584100   7.8521300  )
        55           Si  tau( 55) = (   7.7584100  23.1793000   7.8521300  )
        56           Si  tau( 56) = (  17.9032000   2.4823600   7.8521300  )
        57           Si  tau( 57) = (   2.4823600  17.9032000   7.8521300  )
        58           Si  tau( 58) = (   5.1482800   5.1482800   9.9403400  )
        59           Si  tau( 59) = (  20.5133000  20.5133000   9.9403400  )
        60           Si  tau( 60) = (  20.5198000  10.3527000  10.2321000  )
        61           Si  tau( 61) = (  10.3527000  20.5198000  10.2321000  )
        62           Si  tau( 62) = (  15.3089000   5.1418000  10.2321000  )
        63           Si  tau( 63) = (   5.1418000  15.3089000  10.2321000  )
        64           Si  tau( 64) = (  15.4050000  15.4050000  10.2540000  )
        65           Si  tau( 65) = (  10.2566000  10.2566000  10.2540000  )
        66           Si  tau( 66) = (   9.3953400   0.1053360  11.0248000  )
        67           Si  tau( 67) = (   0.1053360   9.3953400  11.0248000  )
        68           Si  tau( 68) = (  25.5563000  16.2663000  11.0248000  )
        69           Si  tau( 69) = (  16.2663000  25.5563000  11.0248000  )
        70           Si  tau( 70) = (  19.5908000   0.2637920  11.3484000  )
        71           Si  tau( 71) = (   0.2637920  19.5908000  11.3484000  )
        72           Si  tau( 72) = (  25.3978000   6.0708300  11.3484000  )
        73           Si  tau( 73) = (   6.0708300  25.3978000  11.3484000  )
        74           Si  tau( 74) = (   2.5940600   2.5940600  12.4246000  )
        75           Si  tau( 75) = (  23.0676000  23.0676000  12.4246000  )
        76           Si  tau( 76) = (   7.6558000   7.6558000  12.7181000  )
        77           Si  tau( 77) = (  18.0058000  18.0058000  12.7181000  )
        78           Si  tau( 78) = (  12.8308000  12.8308000  12.7532000  )
        79           Si  tau( 79) = (  12.8308000   2.4556200  12.7532000  )
        80           Si  tau( 80) = (   2.4556200  12.8308000  12.7532000  )
        81           Si  tau( 81) = (  23.2060000  12.8308000  12.7532000  )
        82           Si  tau( 82) = (  12.8308000  23.2060000  12.7532000  )
        83           Si  tau( 83) = (  18.0058000   7.6558000  12.7882000  )
        84           Si  tau( 84) = (   7.6558000  18.0058000  12.7882000  )
        85           Si  tau( 85) = (  23.0676000   2.5940500  13.0818000  )
        86           Si  tau( 86) = (   2.5940500  23.0676000  13.0818000  )
        87           Si  tau( 87) = (  25.3978000  19.5908000  14.1580000  )
        88           Si  tau( 88) = (  19.5908000  25.3978000  14.1580000  )
        89           Si  tau( 89) = (   6.0708300   0.2637940  14.1580000  )
        90           Si  tau( 90) = (   0.2637940   6.0708300  14.1580000  )
        91           Si  tau( 91) = (  25.5563000   9.3953400  14.4816000  )
        92           Si  tau( 92) = (   9.3953400  25.5563000  14.4816000  )
        93           Si  tau( 93) = (  16.2663000   0.1053350  14.4816000  )
        94           Si  tau( 94) = (   0.1053350  16.2663000  14.4816000  )
        95           Si  tau( 95) = (  15.4050000  10.2566000  15.2523000  )
        96           Si  tau( 96) = (  10.2566000  15.4050000  15.2523000  )
        97           Si  tau( 97) = (  20.5198000  15.3089000  15.2742000  )
        98           Si  tau( 98) = (  15.3089000  20.5198000  15.2742000  )
        99           Si  tau( 99) = (  10.3527000   5.1418000  15.2742000  )
       100           Si  tau(100) = (   5.1418000  10.3527000  15.2742000  )
       101           Si  tau(101) = (  20.5133000   5.1482800  15.5660000  )
       102           Si  tau(102) = (   5.1482800  20.5133000  15.5660000  )
       103           Si  tau(103) = (   7.7584100   2.4823600  17.6542000  )
       104           Si  tau(104) = (   2.4823600   7.7584100  17.6542000  )
       105           Si  tau(105) = (  23.1793000  17.9032000  17.6542000  )
       106           Si  tau(106) = (  17.9032000  23.1793000  17.6542000  )
       107           Si  tau(107) = (  17.9224000  12.8308000  17.7872000  )
       108           Si  tau(108) = (  12.8308000  17.9224000  17.7872000  )
       109           Si  tau(109) = (  12.8308000   7.7392600  17.7872000  )
       110           Si  tau(110) = (   7.7392600  12.8308000  17.7872000  )
       111           Si  tau(111) = (  23.1793000   7.7584100  17.9201000  )
       112           Si  tau(112) = (   7.7584100  23.1793000  17.9201000  )
       113           Si  tau(113) = (  17.9032000   2.4823600  17.9201000  )
       114           Si  tau(114) = (   2.4823600  17.9032000  17.9201000  )

     number of k points=    1  gaussian broad. (Ry)=  0.0200     ngauss =  -1
                       cart. coord. in units 2pi/a_0
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     G cutoff =    7.5991  (1539233 G-vectors)     FFT grid: (250,250,120)
     G cutoff =    3.0396  ( 389411 G-vectors)  smooth grid: (160,160, 72)

     nbndx  =  1096  nbnd   =   274  natomwfc =   456  npwx   =    3045
     nelec  = 456.00  nkb   =  2052  ngl    =   43107
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120
         250         250         120         250         250         120

     The initial density is read from file :
     pwscf.save/charge-density.xml


     negative rho (up, down):  0.713E-02 0.000E+00
     Starting wfc from file

     total cpu time spent up to now is    157.54 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     WARNING:     2 eigenvalues not converged
     ethr =  1.00E-05,  avg # of iterations = 20.0

     negative rho (up, down):  0.939E-02 0.000E+00

     total cpu time spent up to now is    915.75 secs

     total energy              = -1089.99904775 Ry
     Harris-Foulkes estimate   = -1090.27352152 Ry
     estimated scf accuracy    <     4.28659569 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.40E-04,  avg # of iterations =  1.0

     negative rho (up, down):  0.546E-02 0.000E+00

     total cpu time spent up to now is   1368.37 secs

     total energy              = -1090.12595968 Ry
     Harris-Foulkes estimate   = -1090.14945309 Ry
     estimated scf accuracy    <     0.16608705 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.64E-05,  avg # of iterations =  7.0

     negative rho (up, down):  0.374E-02 0.000E+00

     total cpu time spent up to now is   1841.82 secs

     total energy              = -1090.12985529 Ry
     Harris-Foulkes estimate   = -1090.13713874 Ry
     estimated scf accuracy    <     0.09301138 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.04E-05,  avg # of iterations =  8.0

     negative rho (up, down):  0.336E-02 0.000E+00

     total cpu time spent up to now is   2308.54 secs

     total energy              = -1090.13264205 Ry
     Harris-Foulkes estimate   = -1090.13328832 Ry
     estimated scf accuracy    <     0.00598207 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-06,  avg # of iterations = 20.0

     negative rho (up, down):  0.356E-02 0.000E+00

     total cpu time spent up to now is   2891.73 secs

     total energy              = -1090.13335682 Ry
     Harris-Foulkes estimate   = -1090.13348116 Ry
     estimated scf accuracy    <     0.00105761 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.32E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.421E-02 0.000E+00

     total cpu time spent up to now is   3346.65 secs

     total energy              = -1090.13338198 Ry
     Harris-Foulkes estimate   = -1090.13340689 Ry
     estimated scf accuracy    <     0.00041368 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.07E-08,  avg # of iterations =  2.0

     negative rho (up, down):  0.479E-02 0.000E+00

     total cpu time spent up to now is   3821.48 secs

     total energy              = -1090.13342631 Ry
     Harris-Foulkes estimate   = -1090.13342089 Ry
     estimated scf accuracy    <     0.00011064 Ry

     iteration #  8     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.43E-08,  avg # of iterations =  1.0

     negative rho (up, down):  0.623E-02 0.000E+00

     total cpu time spent up to now is   4273.30 secs

     total energy              = -1090.13343267 Ry
     Harris-Foulkes estimate   = -1090.13343061 Ry
     estimated scf accuracy    <     0.00004690 Ry

     iteration #  9     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.03E-08,  avg # of iterations =  3.0

     negative rho (up, down):  0.662E-02 0.000E+00

     total cpu time spent up to now is   4773.05 secs

     total energy              = -1090.13343620 Ry
     Harris-Foulkes estimate   = -1090.13344061 Ry
     estimated scf accuracy    <     0.00003213 Ry

     iteration # 10     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.05E-09,  avg # of iterations =  2.0

     negative rho (up, down):  0.690E-02 0.000E+00

     total cpu time spent up to now is   5231.07 secs

     total energy              = -1090.13343776 Ry
     Harris-Foulkes estimate   = -1090.13343809 Ry
     estimated scf accuracy    <     0.00000155 Ry

     iteration # 11     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.39E-10,  avg # of iterations =  3.0

     negative rho (up, down):  0.704E-02 0.000E+00

     total cpu time spent up to now is   5779.03 secs

     total energy              = -1090.13343795 Ry
     Harris-Foulkes estimate   = -1090.13343828 Ry
     estimated scf accuracy    <     0.00000151 Ry

     iteration # 12     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-10,  avg # of iterations =  1.0

     negative rho (up, down):  0.711E-02 0.000E+00

     total cpu time spent up to now is   6217.06 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 48702 PWs)   bands (ev):

   -11.8299 -11.4623 -11.4615 -11.1118 -10.8593 -10.8544 -10.7401 -10.6884
   -10.4944 -10.4742 -10.4407 -10.4363 -10.3262 -10.3208 -10.1456 -10.0681
   -10.0546 -10.0312 -10.0237  -9.9772  -9.9301  -9.8247  -9.7840  -9.7732
    -9.7474  -9.5074  -9.3928  -9.3741  -9.3456  -9.1707  -9.0971  -9.0658
    -9.0295  -8.9436  -8.9158  -8.9150  -8.9091  -8.8891  -8.8662  -8.8398
    -8.6605  -8.5378  -8.5187  -8.5050  -8.3624  -8.2452  -8.2237  -8.2065
    -7.9726  -7.9509  -7.8497  -7.8242  -7.8205  -7.6666  -7.6665  -7.6171
    -7.5296  -7.5283  -7.4565  -7.4500  -7.4246  -7.3083  -7.2310  -7.2282
    -6.8169  -6.8069  -6.7958  -6.7650  -6.6069  -6.5980  -6.5730  -6.5082
    -6.4808  -6.3602  -6.3049  -6.2824  -6.2800  -6.2767  -6.2012  -6.1360
    -6.1270  -6.1049  -5.9352  -5.8852  -5.7729  -5.7537  -5.7505  -5.7423
    -5.7146  -5.6851  -5.4194  -5.4009  -5.2634  -5.2510  -5.1958  -5.0402
    -4.9065  -4.9062  -4.8801  -4.8290  -4.6669  -4.5992  -4.3486  -4.1522
    -4.1508  -4.1454  -4.0469  -4.0025  -4.0023  -3.9634  -3.9568  -3.9503
    -3.8530  -3.8508  -3.8326  -3.8178  -3.8116  -3.8041  -3.7931  -3.7102
    -3.6952  -3.6272  -3.5837  -3.3851  -3.3792  -3.3566  -3.3559  -3.2799
    -3.2732  -3.2078  -3.1789  -3.1618  -3.1400  -3.1283  -3.1281  -3.1246
    -3.0984  -3.0880  -3.0685  -3.0497  -3.0483  -3.0226  -2.9700  -2.9405
    -2.9351  -2.7987  -2.6897  -2.6711  -2.6532  -2.6424  -2.6402  -2.5428
    -2.5384  -2.5302  -2.5281  -2.3618  -2.3301  -2.3217  -2.3152  -2.3141
    -2.2890  -2.2733  -2.2646  -2.2447  -2.1566  -2.1480  -2.1459  -2.1250
    -2.1237  -2.1174  -2.1099  -1.9945  -1.9464  -1.8372  -1.8347  -1.8249
    -1.8195  -1.7989  -1.7943  -1.7735  -1.7643  -1.6638  -1.6466  -1.5887
    -1.5465  -1.5290  -1.5288  -1.5211  -1.5206  -1.4994  -1.4752  -1.4041
    -1.3723  -1.3664  -1.3636  -1.3502  -1.3494  -1.3301  -1.2982  -1.2429
    -1.0750  -1.0719  -1.0454  -1.0386  -1.0365  -1.0181  -0.8414  -0.8110
    -0.8090  -0.7974  -0.7742  -0.7620  -0.3912  -0.3752  -0.3656  -0.2984
    -0.2648  -0.2244  -0.2230  -0.2170  -0.2107  -0.1927  -0.1491  -0.0267
     0.0178   0.0860   0.1035   0.1119   0.1740   0.1770   0.1806   0.1859
     0.2104   0.2250   0.2750   0.2904   0.3123   0.3642   0.4483   0.4579
     0.4716   0.5372   0.5688   0.6033   0.6147   0.6857   0.7063   0.7385
     1.2613   1.2959   1.3335   1.4110   1.4431   1.6055   1.6178   1.8828
     1.8844   1.8895   1.8987   2.0200   2.0614   2.1840   2.1851   2.2122
     2.2176   2.2495   2.3166   2.3413   2.3708   2.3825   2.4567   2.4708
     2.4728   2.4789

     the Fermi energy is     0.1080 ev

!    total energy              = -1090.13343774 Ry
     Harris-Foulkes estimate   = -1090.13343802 Ry
     estimated scf accuracy    <     0.00000024 Ry

     The total energy is the sum of the following terms:

     one-electron contribution = -5544.56366103 Ry
     hartree contribution      =  2879.58077611 Ry
     xc contribution           =  -486.15539326 Ry
     ewald contribution        =  2061.01825915 Ry
     smearing contrib. (-TS)   =    -0.01341872 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.711E-02 0.000E+00
     atom   1 type  1   force =    -0.00794790   -0.00793844    0.01012107
     atom   2 type  1   force =     0.00795695    0.00794967    0.01011994
     atom   3 type  1   force =     0.01229487    0.00076549    0.02154751
     atom   4 type  1   force =     0.00078166    0.01228661    0.02153903
     atom   5 type  1   force =    -0.00079183   -0.01227597    0.02153903
     atom   6 type  1   force =    -0.01228804   -0.00076383    0.02154181
     atom   7 type  1   force =    -0.00155636   -0.00153927    0.02216707
     atom   8 type  1   force =     0.00155239    0.00154273    0.02217335
     atom   9 type  1   force =    -0.00674375   -0.00354951    0.01822978
     atom  10 type  1   force =    -0.00351973   -0.00675914    0.01823713
     atom  11 type  1   force =     0.00351958    0.00675893    0.01824344
     atom  12 type  1   force =     0.00673599    0.00354678    0.01823010
     atom  13 type  1   force =     0.00721004    0.01251619    0.03034650
     atom  14 type  1   force =     0.01257468    0.00722333    0.03035949
     atom  15 type  1   force =    -0.01256050   -0.00721990    0.03036531
     atom  16 type  1   force =    -0.00720749   -0.01252252    0.03034813
     atom  17 type  1   force =     0.00993303    0.00994678    0.02607590
     atom  18 type  1   force =    -0.00993769   -0.00995991    0.02606119
     atom  19 type  1   force =    -0.00337829   -0.00338117    0.00436965
     atom  20 type  1   force =     0.00337486    0.00338312    0.00437131
     atom  21 type  1   force =    -0.00000129    0.00000609    0.00249494
     atom  22 type  1   force =    -0.00040892   -0.00623105    0.00092538
     atom  23 type  1   force =    -0.00625921   -0.00040526    0.00091974
     atom  24 type  1   force =     0.00626209    0.00041821    0.00091751
     atom  25 type  1   force =     0.00041202    0.00621900    0.00092154
     atom  26 type  1   force =     0.00325494   -0.00326337   -0.00073868
     atom  27 type  1   force =    -0.00325692    0.00326706   -0.00073808
     atom  28 type  1   force =    -0.01081121    0.01082258   -0.02477583
     atom  29 type  1   force =     0.01081204   -0.01083650   -0.02477191
     atom  30 type  1   force =    -0.02194841    0.00195687   -0.01665262
     atom  31 type  1   force =     0.00195274   -0.02190570   -0.01663963
     atom  32 type  1   force =    -0.00195247    0.02190261   -0.01663780
     atom  33 type  1   force =     0.02194198   -0.00195370   -0.01664830
     atom  34 type  1   force =    -0.00490057   -0.01302476   -0.00586465
     atom  35 type  1   force =    -0.01300959   -0.00487405   -0.00586441
     atom  36 type  1   force =     0.01300718    0.00487196   -0.00586751
     atom  37 type  1   force =     0.00491122    0.01302530   -0.00586584
     atom  38 type  1   force =    -0.00180472    0.00179913   -0.00246276
     atom  39 type  1   force =     0.00180672   -0.00178608   -0.00246398
     atom  40 type  1   force =     0.01193927   -0.00101760   -0.00420084
     atom  41 type  1   force =    -0.00105253    0.01193612   -0.00419047
     atom  42 type  1   force =     0.00105268   -0.01192700   -0.00418878
     atom  43 type  1   force =    -0.01193064    0.00103045   -0.00419949
     atom  44 type  1   force =     0.00781202   -0.00779011    0.00329841
     atom  45 type  1   force =    -0.00779513    0.00780251    0.00330359
     atom  46 type  1   force =    -0.00310636   -0.01584752    0.00220629
     atom  47 type  1   force =    -0.01585529   -0.00310836    0.00221206
     atom  48 type  1   force =     0.01584442    0.00311124    0.00221147
     atom  49 type  1   force =     0.00310337    0.01582701    0.00220554
     atom  50 type  1   force =    -0.00745856    0.00012862   -0.00017869
     atom  51 type  1   force =     0.00012442   -0.00743990   -0.00017531
     atom  52 type  1   force =    -0.00012762    0.00742726   -0.00017606
     atom  53 type  1   force =     0.00743895   -0.00011948   -0.00017675
     atom  54 type  1   force =     0.01536002   -0.00341414   -0.00240547
     atom  55 type  1   force =    -0.00340950    0.01533467   -0.00239969
     atom  56 type  1   force =     0.00340621   -0.01536410   -0.00239061
     atom  57 type  1   force =    -0.01535942    0.00341289   -0.00239814
     atom  58 type  1   force =    -0.00837461   -0.00837229   -0.00211807
     atom  59 type  1   force =     0.00838739    0.00838412   -0.00211775
     atom  60 type  1   force =     0.01183146    0.00066414    0.00458070
     atom  61 type  1   force =     0.00068967    0.01183095    0.00456768
     atom  62 type  1   force =    -0.00069863   -0.01181906    0.00456616
     atom  63 type  1   force =    -0.01182503   -0.00066127    0.00457419
     atom  64 type  1   force =    -0.00174528   -0.00172773    0.00292065
     atom  65 type  1   force =     0.00174063    0.00173407    0.00292491
     atom  66 type  1   force =    -0.01259701    0.00510163    0.00576790
     atom  67 type  1   force =     0.00513013   -0.01260940    0.00576496
     atom  68 type  1   force =    -0.00513200    0.01260738    0.00576842
     atom  69 type  1   force =     0.01258672   -0.00510425    0.00577093
     atom  70 type  1   force =     0.00141383    0.02157838    0.01687515
     atom  71 type  1   force =     0.02163207    0.00142383    0.01688283
     atom  72 type  1   force =    -0.02161484   -0.00142153    0.01688588
     atom  73 type  1   force =    -0.00141147   -0.02158786    0.01687731
     atom  74 type  1   force =     0.01037297    0.01038053    0.02442970
     atom  75 type  1   force =    -0.01037733   -0.01039428    0.02441465
     atom  76 type  1   force =    -0.00308563   -0.00308878    0.00234899
     atom  77 type  1   force =     0.00308081    0.00308963    0.00235180
     atom  78 type  1   force =    -0.00000190    0.00000625   -0.00044467
     atom  79 type  1   force =    -0.00010448   -0.00611490   -0.00023375
     atom  80 type  1   force =    -0.00614456   -0.00009777   -0.00023239
     atom  81 type  1   force =     0.00614649    0.00010861   -0.00023607
     atom  82 type  1   force =     0.00010412    0.00610247   -0.00023748
     atom  83 type  1   force =     0.00307007   -0.00307799   -0.00273704
     atom  84 type  1   force =    -0.00307081    0.00308066   -0.00273490
     atom  85 type  1   force =    -0.01032207    0.01032715   -0.02475891
     atom  86 type  1   force =     0.01032341   -0.01034068   -0.02475685
     atom  87 type  1   force =    -0.02127493    0.00211816   -0.01792465
     atom  88 type  1   force =     0.00210411   -0.02123731   -0.01790965
     atom  89 type  1   force =    -0.00210259    0.02123118   -0.01790973
     atom  90 type  1   force =     0.02127184   -0.00211629   -0.01792119
     atom  91 type  1   force =    -0.00460742   -0.01217213   -0.00675356
     atom  92 type  1   force =    -0.01215419   -0.00458640   -0.00675037
     atom  93 type  1   force =     0.01215101    0.00458102   -0.00675309
     atom  94 type  1   force =     0.00462213    0.01217031   -0.00675485
     atom  95 type  1   force =    -0.00171041    0.00170299   -0.00483987
     atom  96 type  1   force =     0.00171275   -0.00168895   -0.00484172
     atom  97 type  1   force =     0.01227736   -0.00077549   -0.00634974
     atom  98 type  1   force =    -0.00080408    0.01226960   -0.00634672
     atom  99 type  1   force =     0.00080646   -0.01225705   -0.00634585
     atom 100 type  1   force =    -0.01226671    0.00078760   -0.00634925
     atom 101 type  1   force =     0.00846693   -0.00844272    0.00079019
     atom 102 type  1   force =    -0.00845097    0.00845743    0.00079415
     atom 103 type  1   force =    -0.00130412   -0.01404342   -0.01585339
     atom 104 type  1   force =    -0.01404718   -0.00130589   -0.01585254
     atom 105 type  1   force =     0.01403244    0.00131024   -0.01585255
     atom 106 type  1   force =     0.00130283    0.01402270   -0.01585341
     atom 107 type  1   force =    -0.00867794    0.00016460   -0.01942090
     atom 108 type  1   force =     0.00015814   -0.00866132   -0.01942312
     atom 109 type  1   force =    -0.00016174    0.00864741   -0.01942165
     atom 110 type  1   force =     0.00865871   -0.00015381   -0.01941888
     atom 111 type  1   force =     0.01451571   -0.00497192   -0.02224008
     atom 112 type  1   force =    -0.00496749    0.01449063   -0.02223542
     atom 113 type  1   force =     0.00496586   -0.01451788   -0.02222483
     atom 114 type  1   force =    -0.01451708    0.00497387   -0.02223318

     Total force =     0.202280     Total SCF correction =     0.000987

     BFGS Geometry Optimization

     number of scf cycles    =   1
     number of bfgs steps    =   0

     energy new              =   -1090.1334377428 Ry

     new trust radius        =       0.5000000000 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
Si       5.128634199   5.128657591  -0.102600513
Si      20.532968163  20.532950163  -0.102603299
Si      20.550190732  10.354592159   0.217408602
Si      10.354632133  20.550170303   0.217387655
Si      15.306942725   5.111455977   0.217387643
Si       5.111426150  15.307011954   0.217394522
Si      15.401152944  15.401195194   0.240850042
Si      10.260437229  10.260413346   0.240865567
Si       9.378670662   0.096562245   1.001894771
Si       0.096635852   9.378632618   1.001912946
Si      25.564999782  16.283006864   1.001928533
Si      16.282950161  25.565067015   1.001895560
Si      19.608621945   0.294729784   1.355411149
Si       0.294874364  19.608654796   1.355443262
Si      25.366752678   6.052983689   1.355457633
Si       6.053014363  25.366846549   1.355415178
Si       2.618612672   2.618646671   2.421054986
Si      23.043035793  23.042980865   2.421018613
Si       7.647449462   7.647442340   2.660951008
Si      18.014142065  18.014162470   2.660955111
Si      12.830796815  12.830815052   2.691377041
Si      12.829789224   2.440217961   2.687497375
Si       2.440148347  12.829798258   2.687483421
Si      23.221478773  12.831833729   2.687477931
Si      12.831818447  23.221372271   2.687487872
Si      18.013845637   7.647733539   2.718454107
Si       7.647749481  18.013875598   2.718455596
Si      23.040876604   2.620801483   2.952578568
Si       2.620775438  23.040814110   2.952588255
Si      25.343547446  19.595637032   4.048867691
Si      19.595626823  25.343652998   4.048899790
Si       6.066003848   0.317933357   4.048904331
Si       0.318030679   6.066000794   4.048878362
Si      25.544186670   9.363145115   4.399093620
Si       9.363182617  25.544252205   4.399094229
Si      16.298451429   0.117377626   4.399086568
Si       0.117474669  16.298496232   4.399090685
Si      15.400539046  10.261047129   5.178282495
Si      10.261065891  15.400585121   5.178279468
Si      20.549311762  15.306384686   5.195896282
Si      15.306298328  20.549303974   5.195921912
Si      10.355302045   5.112318577   5.195926081
Si       5.112309579  10.355247091   5.195899604
Si      20.532609934   5.129024240   5.506193088
Si       5.129011821  20.532586418   5.506205878
Si       7.750731640   2.443187759   7.591703560
Si       2.443168535   7.750726689   7.591717818
Si      23.218464579  17.910890441   7.591716352
Si      17.910870984  23.218421547   7.591701706
Si      17.903963758  12.831117915   7.718748315
Si      12.831107553  17.904009895   7.718756660
Si      12.830484538   7.757618865   7.718754816
Si       7.757647768  12.830504669   7.718753106
Si      23.217267244   7.749970847   7.846184111
Si       7.749982333  23.217204568   7.846198395
Si      17.911619552   2.444382672   7.846220837
Si       2.444394256  17.911636047   7.846202230
Si       5.127579449   5.127585186   9.935104506
Si      20.534032141  20.534024054   9.935105306
Si      20.549045274  10.354341625  10.243422683
Si      10.354404736  20.549043998  10.243390499
Si      15.307173112   5.112585387  10.243386724
Si       5.112570624  15.307265448  10.243406593
Si      15.400685983  15.400729361  10.261219337
Si      10.260902525  10.260886325  10.261229866
Si       9.364202431   0.117946309  11.039057222
Si       0.118016776   9.364171806  11.039049953
Si      25.543614621  16.297463200  11.039058516
Si      16.297412130  25.543683198  11.039064700
Si      19.594294745   0.317129920  11.390112354
Si       0.317262622  19.594319466  11.390131354
Si      25.344371954   6.067316237  11.390138895
Si       6.067341107  25.344438664  11.390117707
Si       2.619700136   2.619718816  12.484985877
Si      23.041949094  23.041907190  12.484948660
Si       7.648172868   7.648165090  12.723906274
Si      18.013415226  18.013437023  12.723913225
Si      12.830795304  12.830815455  12.752100847
Si      12.830541739   2.440505051  12.752622215
Si       2.440431753  12.830558340  12.752625569
Si      23.221193020  12.831068476  12.752616484
Si      12.831057377  23.221084208  12.752612990
Si      18.013388667   7.648191758  12.781434518
Si       7.648209503  18.013414839  12.781439815
Si      23.042085690   2.619576869  13.020600373
Si       2.619567639  23.042039669  13.020605476
Si      25.345212154  19.596035711  14.113693458
Si      19.596000985  25.345305151  14.113730526
Si       6.065632770   0.316273706  14.113730330
Si       0.316374205   6.065598915  14.113702001
Si      25.544911288   9.365252660  14.464906394
Si       9.365297013  25.544963237  14.464914282
Si      16.296335141   0.116658475  14.464907558
Si       0.116760091  16.296382842  14.464903208
Si      15.400772161  10.260809484  15.240336715
Si      10.260833612  15.400825207  15.240332125
Si      20.550147460  15.306983137  15.258504572
Si      15.306912455  20.550128264  15.258512050
Si      10.354693431   5.111502747  15.258514186
Si       5.111478865  10.354646796  15.258505781
Si      20.534228744   5.127411091  15.567953220
Si       5.127390719  20.534205256  15.567963003
Si       7.755186441   2.447647176  17.615013252
Si       2.447637866   7.755182072  17.615015333
Si      23.213985692  17.906438684  17.615015321
Si      17.906420357  23.213961607  17.615013183
Si      17.900949688  12.831206856  17.739194982
Si      12.831190883  17.900990748  17.739189510
Si      12.830400200   7.760634848  17.739193135
Si       7.760662793  12.830419804  17.739199998
Si      23.215180262   7.746120299  17.865126473
Si       7.746131238  23.215118255  17.865138007
Si      17.915474710   2.446474386  17.865164185
Si       2.446476364  17.915494519  17.865143550



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.005769

     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.005855

     negative rho (up, down):  0.715E-02 0.000E+00

     total cpu time spent up to now is   6850.76 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 12.0

     negative rho (up, down):  0.650E-02 0.000E+00

     total cpu time spent up to now is   7749.86 secs

     total energy              = -1090.20707033 Ry
     Harris-Foulkes estimate   = -1090.21076152 Ry
     estimated scf accuracy    <     0.01619689 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.55E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.605E-02 0.000E+00

     total cpu time spent up to now is   8205.31 secs

     total energy              = -1090.20709460 Ry
     Harris-Foulkes estimate   = -1090.20796142 Ry
     estimated scf accuracy    <     0.00271367 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.95E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.614E-02 0.000E+00

     total cpu time spent up to now is   8721.57 secs

     total energy              = -1090.20756197 Ry
     Harris-Foulkes estimate   = -1090.20756701 Ry
     estimated scf accuracy    <     0.00006840 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.50E-08,  avg # of iterations =  3.0

     negative rho (up, down):  0.627E-02 0.000E+00

     total cpu time spent up to now is   9238.66 secs

     total energy              = -1090.20757146 Ry
     Harris-Foulkes estimate   = -1090.20757418 Ry
     estimated scf accuracy    <     0.00002868 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.29E-09,  avg # of iterations =  1.0

     negative rho (up, down):  0.653E-02 0.000E+00

     total cpu time spent up to now is   9696.29 secs

     total energy              = -1090.20757090 Ry
     Harris-Foulkes estimate   = -1090.20757266 Ry
     estimated scf accuracy    <     0.00001374 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.01E-09,  avg # of iterations =  2.0

     negative rho (up, down):  0.684E-02 0.000E+00

     total cpu time spent up to now is  10163.29 secs

     total energy              = -1090.20757126 Ry
     Harris-Foulkes estimate   = -1090.20757175 Ry
     estimated scf accuracy    <     0.00000402 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.82E-10,  avg # of iterations =  3.0

     negative rho (up, down):  0.720E-02 0.000E+00

     total cpu time spent up to now is  10613.29 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 48702 PWs)   bands (ev):

   -11.8026 -11.4506 -11.4494 -11.1260 -10.8885 -10.8558 -10.7366 -10.6440
   -10.5039 -10.5032 -10.4739 -10.4719 -10.2596 -10.2584 -10.1954 -10.0700
   -10.0693 -10.0529 -10.0243 -10.0186  -9.9576  -9.8040  -9.8029  -9.7243
    -9.7211  -9.5530  -9.4031  -9.3731  -9.3702  -9.1552  -9.1292  -9.1259
    -9.0235  -9.0137  -8.9599  -8.9484  -8.9445  -8.8795  -8.8769  -8.8395
    -8.7650  -8.5431  -8.5180  -8.5117  -8.3182  -8.2980  -8.2939  -8.2789
    -8.0293  -7.9745  -7.8452  -7.8387  -7.8071  -7.6738  -7.6619  -7.6583
    -7.5381  -7.5344  -7.4734  -7.4680  -7.4625  -7.3272  -7.2243  -7.2238
    -6.7978  -6.7941  -6.7805  -6.7347  -6.6132  -6.5909  -6.5304  -6.4882
    -6.4861  -6.3515  -6.3166  -6.2869  -6.2861  -6.2793  -6.2332  -6.1559
    -6.1482  -6.1375  -5.9745  -5.8947  -5.7751  -5.7508  -5.7393  -5.7083
    -5.7028  -5.6979  -5.4219  -5.4195  -5.2649  -5.2618  -5.1575  -4.9810
    -4.9177  -4.9175  -4.9042  -4.7971  -4.6618  -4.5940  -4.3014  -4.1730
    -4.1529  -4.1505  -4.0651  -4.0159  -4.0145  -3.9869  -3.9360  -3.9336
    -3.8478  -3.8473  -3.8468  -3.8088  -3.8055  -3.8044  -3.7884  -3.7014
    -3.6978  -3.6523  -3.5834  -3.3869  -3.3574  -3.3547  -3.3362  -3.2484
    -3.2469  -3.2427  -3.1688  -3.1673  -3.1659  -3.1433  -3.1387  -3.1361
    -3.1356  -3.0548  -3.0374  -3.0341  -3.0340  -3.0196  -2.9495  -2.9482
    -2.9398  -2.7827  -2.6699  -2.6443  -2.6432  -2.6394  -2.6196  -2.5563
    -2.5488  -2.5236  -2.5234  -2.3927  -2.3306  -2.3195  -2.3144  -2.3030
    -2.2698  -2.2616  -2.2562  -2.2496  -2.2057  -2.2024  -2.1673  -2.1346
    -2.1263  -2.1150  -2.1126  -1.9597  -1.9491  -1.8884  -1.8866  -1.8679
    -1.8449  -1.8164  -1.7640  -1.7623  -1.7613  -1.6550  -1.6501  -1.6309
    -1.5794  -1.5539  -1.5449  -1.5238  -1.5231  -1.4909  -1.4831  -1.3974
    -1.3785  -1.3706  -1.3674  -1.3609  -1.3469  -1.3243  -1.3206  -1.2338
    -1.0777  -1.0659  -1.0639  -1.0582  -1.0364  -1.0289  -0.8604  -0.8396
    -0.8372  -0.7885  -0.7758  -0.7611  -0.3911  -0.3681  -0.3664  -0.2955
    -0.2594  -0.2246  -0.2180  -0.2044  -0.1999  -0.1831  -0.1416  -0.0276
     0.0673   0.0856   0.1238   0.1284   0.1796   0.1860   0.1876   0.2179
     0.2229   0.2575   0.3157   0.3173   0.3665   0.4045   0.5362   0.5375
     0.5523   0.5971   0.6228   0.6483   0.6568   0.7594   0.7644   0.7866
     1.2817   1.3093   1.3381   1.4361   1.4433   1.6261   1.6782   1.8736
     1.8744   1.8790   1.8803   2.0502   2.0529   2.2074   2.2123   2.2268
     2.2366   2.2470   2.3387   2.3444   2.3659   2.3840   2.4504   2.4531
     2.4611   2.4709

     the Fermi energy is     0.1271 ev

!    total energy              = -1090.20757070 Ry
     Harris-Foulkes estimate   = -1090.20757156 Ry
     estimated scf accuracy    <     0.00000078 Ry

     The total energy is the sum of the following terms:

     one-electron contribution = -5544.56501126 Ry
     hartree contribution      =  2879.72500090 Ry
     xc contribution           =  -486.44526794 Ry
     ewald contribution        =  2061.08756670 Ry
     smearing contrib. (-TS)   =    -0.00985909 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.720E-02 0.000E+00
     atom   1 type  1   force =    -0.00478022   -0.00477420   -0.00484600
     atom   2 type  1   force =     0.00478161    0.00477557   -0.00484352
     atom   3 type  1   force =     0.00597273   -0.00028720   -0.00342688
     atom   4 type  1   force =    -0.00027567    0.00596175   -0.00342929
     atom   5 type  1   force =     0.00027982   -0.00596426   -0.00343010
     atom   6 type  1   force =    -0.00597305    0.00028934   -0.00342451
     atom   7 type  1   force =     0.00081167    0.00081196    0.00312732
     atom   8 type  1   force =    -0.00080871   -0.00081372    0.00312680
     atom   9 type  1   force =    -0.00645776   -0.00119319    0.00469420
     atom  10 type  1   force =    -0.00116832   -0.00646666    0.00469745
     atom  11 type  1   force =     0.00117059    0.00646754    0.00469414
     atom  12 type  1   force =     0.00645617    0.00119510    0.00469311
     atom  13 type  1   force =    -0.00018118    0.01351796    0.00832623
     atom  14 type  1   force =     0.01354714   -0.00018922    0.00832975
     atom  15 type  1   force =    -0.01354809    0.00018595    0.00832728
     atom  16 type  1   force =     0.00018293   -0.01351696    0.00832526
     atom  17 type  1   force =     0.00565602    0.00565776    0.01778099
     atom  18 type  1   force =    -0.00565820   -0.00565780    0.01777713
     atom  19 type  1   force =    -0.00470535   -0.00471153    0.00439185
     atom  20 type  1   force =     0.00470646    0.00471267    0.00438858
     atom  21 type  1   force =     0.00000050   -0.00000216    0.00604378
     atom  22 type  1   force =    -0.00090929   -0.01041487    0.00381273
     atom  23 type  1   force =    -0.01043442   -0.00090932    0.00381434
     atom  24 type  1   force =     0.01043003    0.00091043    0.00381355
     atom  25 type  1   force =     0.00091025    0.01042207    0.00381041
     atom  26 type  1   force =     0.00405801   -0.00405893    0.00520950
     atom  27 type  1   force =    -0.00405858    0.00406057    0.00520701
     atom  28 type  1   force =    -0.00883114    0.00882083   -0.01450386
     atom  29 type  1   force =     0.00882643   -0.00882118   -0.01450412
     atom  30 type  1   force =    -0.01752872   -0.00119128   -0.00605144
     atom  31 type  1   force =    -0.00118476   -0.01750750   -0.00604534
     atom  32 type  1   force =     0.00118407    0.01750105   -0.00604350
     atom  33 type  1   force =     0.01752938    0.00118902   -0.00605456
     atom  34 type  1   force =    -0.00236219   -0.00694294   -0.00167116
     atom  35 type  1   force =    -0.00694080   -0.00233775   -0.00167300
     atom  36 type  1   force =     0.00694051    0.00233909   -0.00167141
     atom  37 type  1   force =     0.00236413    0.00694660   -0.00167220
     atom  38 type  1   force =     0.00091743   -0.00092459   -0.00207053
     atom  39 type  1   force =    -0.00091744    0.00091960   -0.00206923
     atom  40 type  1   force =     0.00670577    0.00026018    0.00398364
     atom  41 type  1   force =     0.00025544    0.00668885    0.00398906
     atom  42 type  1   force =    -0.00025579   -0.00669418    0.00398579
     atom  43 type  1   force =    -0.00670610   -0.00026248    0.00398515
     atom  44 type  1   force =     0.00561373   -0.00561265    0.00686366
     atom  45 type  1   force =    -0.00561505    0.00560926    0.00686016
     atom  46 type  1   force =    -0.00368056   -0.00975356   -0.00037289
     atom  47 type  1   force =    -0.00976190   -0.00368395   -0.00036917
     atom  48 type  1   force =     0.00975678    0.00368591   -0.00036618
     atom  49 type  1   force =     0.00368156    0.00975676   -0.00037105
     atom  50 type  1   force =     0.00192429   -0.00000594    0.00033890
     atom  51 type  1   force =    -0.00000485    0.00191490    0.00033684
     atom  52 type  1   force =     0.00000520   -0.00191347    0.00033600
     atom  53 type  1   force =    -0.00192082    0.00000417    0.00033723
     atom  54 type  1   force =     0.01010158   -0.00325060    0.00099976
     atom  55 type  1   force =    -0.00324546    0.01010450    0.00100013
     atom  56 type  1   force =     0.00324740   -0.01009634    0.00100040
     atom  57 type  1   force =    -0.01011078    0.00325196    0.00099772
     atom  58 type  1   force =    -0.00491571   -0.00491054   -0.00639618
     atom  59 type  1   force =     0.00491698    0.00490858   -0.00639631
     atom  60 type  1   force =     0.00660804    0.00003622   -0.00310309
     atom  61 type  1   force =     0.00004309    0.00659359   -0.00310340
     atom  62 type  1   force =    -0.00003980   -0.00659808   -0.00310507
     atom  63 type  1   force =    -0.00660855   -0.00003562   -0.00309818
     atom  64 type  1   force =     0.00076621    0.00076322    0.00321018
     atom  65 type  1   force =    -0.00076288   -0.00076776    0.00321047
     atom  66 type  1   force =    -0.00734983    0.00174406    0.00374710
     atom  67 type  1   force =     0.00176921   -0.00735270    0.00375126
     atom  68 type  1   force =    -0.00176722    0.00735199    0.00374900
     atom  69 type  1   force =     0.00734856   -0.00174565    0.00374612
     atom  70 type  1   force =    -0.00110936    0.01708614    0.00773394
     atom  71 type  1   force =     0.01711481   -0.00111816    0.00774049
     atom  72 type  1   force =    -0.01711361    0.00111407    0.00773991
     atom  73 type  1   force =     0.00111235   -0.01708522    0.00773054
     atom  74 type  1   force =     0.00797186    0.00796911    0.01632152
     atom  75 type  1   force =    -0.00797280   -0.00796752    0.01631972
     atom  76 type  1   force =    -0.00388671   -0.00388831   -0.00156927
     atom  77 type  1   force =     0.00388840    0.00389160   -0.00157112
     atom  78 type  1   force =     0.00000198   -0.00000157   -0.00149131
     atom  79 type  1   force =     0.00037940   -0.00900827   -0.00076947
     atom  80 type  1   force =    -0.00902488    0.00037990   -0.00076965
     atom  81 type  1   force =     0.00902224   -0.00037875   -0.00076801
     atom  82 type  1   force =    -0.00037924    0.00901559   -0.00076922
     atom  83 type  1   force =     0.00403948   -0.00404475   -0.00060405
     atom  84 type  1   force =    -0.00404018    0.00405023   -0.00060582
     atom  85 type  1   force =    -0.00745848    0.00745363   -0.01737829
     atom  86 type  1   force =     0.00745471   -0.00745497   -0.01737924
     atom  87 type  1   force =    -0.01447770    0.00042362   -0.01200940
     atom  88 type  1   force =     0.00043214   -0.01445567   -0.01201042
     atom  89 type  1   force =    -0.00043124    0.01445350   -0.01200842
     atom  90 type  1   force =     0.01448006   -0.00042666   -0.01201185
     atom  91 type  1   force =     0.00104497   -0.00520181   -0.00834346
     atom  92 type  1   force =    -0.00519834    0.00106819   -0.00833802
     atom  93 type  1   force =     0.00519868   -0.00106694   -0.00833580
     atom  94 type  1   force =    -0.00104323    0.00520779   -0.00834392
     atom  95 type  1   force =     0.00071998   -0.00072585   -0.01002019
     atom  96 type  1   force =    -0.00072112    0.00071956   -0.01002005
     atom  97 type  1   force =     0.00583754   -0.00044947   -0.00260869
     atom  98 type  1   force =    -0.00045030    0.00582241   -0.00260397
     atom  99 type  1   force =     0.00044939   -0.00582894   -0.00260623
     atom 100 type  1   force =    -0.00583772    0.00044559   -0.00260787
     atom 101 type  1   force =     0.00488823   -0.00488626    0.00111904
     atom 102 type  1   force =    -0.00488984    0.00488374    0.00111503
     atom 103 type  1   force =    -0.00349028   -0.01081885    0.00008753
     atom 104 type  1   force =    -0.01083405   -0.00349372    0.00008789
     atom 105 type  1   force =     0.01083055    0.00349480    0.00009189
     atom 106 type  1   force =     0.00349054    0.01082372    0.00008783
     atom 107 type  1   force =     0.00224965    0.00015296    0.00081064
     atom 108 type  1   force =     0.00015638    0.00224199    0.00081276
     atom 109 type  1   force =    -0.00015267   -0.00224007    0.00081149
     atom 110 type  1   force =    -0.00224425   -0.00015791    0.00080905
     atom 111 type  1   force =     0.01007938   -0.00334290    0.00235591
     atom 112 type  1   force =    -0.00334183    0.01008299    0.00235413
     atom 113 type  1   force =     0.00334129   -0.01007388    0.00235168
     atom 114 type  1   force =    -0.01008666    0.00334509    0.00235488

     Total force =     0.119802     Total SCF correction =     0.001604

     number of scf cycles    =   2
     number of bfgs steps    =   1

     energy old              =   -1090.1334377428 Ry
     energy new              =   -1090.2075706970 Ry

     CASE: energy_new < energy_old

     new trust radius        =       0.5418372360 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
Si       5.105989536   5.106040504  -0.094039282
Si      20.555631084  20.555589258  -0.094039414
Si      20.582583581  10.355386774   0.248412594
Si      10.355476163  20.582528463   0.248372480
Si      15.306088749   5.079111610   0.248370956
Si       5.079044555  15.306224201   0.248393029
Si      15.399959718  15.400032140   0.285082601
Si      10.261629043  10.261579119   0.285108041
Si       9.355002871   0.088195421   1.042206576
Si       0.088366782   9.354921631   1.042243520
Si      25.573272807  16.306719119   1.042263901
Si      16.306601555  25.573432639   1.042205893
Si      19.620786679   0.341498521   1.423466236
Si       0.341798626  19.620827669   1.423527387
Si      25.319851231   6.040810701   1.423547257
Si       6.040857282  25.320068671   1.423471286
Si       2.646323253   2.646384321   2.499239020
Si      23.015313078  23.015220376   2.499169976
Si       7.632866397   7.632842831   2.676671523
Si      18.028721241  18.028767475   2.676672438
Si      12.830795513  12.830821612   2.706910583
Si      12.827394019   2.410100854   2.696172278
Si       2.409946153  12.827409342   2.696151528
Si      23.251677813  12.834247149   2.696140718
Si      12.834220805  23.251481860   2.696151802
Si      18.027014380   7.634548481   2.726834100
Si       7.634576269  18.027070098   2.726832009
Si      23.005755357   2.655923299   2.882725833
Si       2.655889373  23.005667503   2.882741847
Si      25.272987461  19.596820687   4.008773449
Si      19.596815411  25.273206396   4.008839364
Si       6.064814460   0.388362627   4.008850512
Si       0.388580758   6.064818448   4.008785820
Si      25.531309545   9.327687588   4.385826461
Si       9.327755371  25.531466384   4.385824070
Si      16.333873957   0.130162312   4.385813984
Si       0.130373863  16.333961489   4.385819534
Si      15.399111342  10.262451859   5.170172904
Si      10.262497029  15.399193765   5.170170168
Si      20.582447459  15.305102867   5.196000317
Si      15.304947152  20.582402820   5.196053984
Si      10.356652829   5.079225657   5.196055009
Si       5.079188234  10.356546920   5.196008782
Si      20.556564698   5.105109475   5.524640100
Si       5.105083898  20.556516410   5.524655381
Si       7.738520485   2.397624038   7.594837307
Si       2.397575848   7.738505767   7.594868477
Si      23.264028901  17.923120006   7.594871517
Si      17.923078825  23.263955657   7.594837561
Si      17.894600620  12.831329895   7.719066983
Si      12.831314286  17.894661721   7.719077353
Si      12.830272901   7.766947779   7.719072667
Si       7.766983337  12.830305246   7.719072038
Si      23.262631148   7.738023382   7.843867531
Si       7.738052461  23.262529917   7.843892509
Si      17.923547344   2.399021417   7.843931191
Si       2.399014359  17.923583859   7.843894561
Si       5.103943699   5.103963044   9.919570877
Si      20.557692393  20.557663063   9.919571993
Si      20.581812809  10.355560275  10.245610174
Si      10.355680380  20.581783853  10.245554841
Si      15.305888021   5.079857825  10.245545331
Si       5.079813298  15.306052875  10.245591916
Si      15.399080929  15.399149181  10.272236237
Si      10.262505695  10.262469097  10.272254690
Si       9.328731986   0.130025733  11.056006342
Si       0.130192271   9.328674560  11.056001695
Si      25.531439594  16.332955628  11.056012075
Si      16.332862383  25.531596279  11.056017259
Si      19.594688803   0.386227614  11.433712510
Si       0.386506567  19.594714545  11.433756991
Si      25.275160092   6.066917575  11.433768737
Si       6.066956697  25.275326248  11.433715304
Si       2.652468071   2.652494746  12.557609244
Si      23.009171869  23.009110355  12.557542583
Si       7.635615339   7.635599153  12.725068815
Si      18.025967534  18.026010546  12.725077206
Si      12.830795673  12.830823376  12.748564334
Si      12.831064161   2.413197776  12.750790012
Si       2.413042259  12.831093328  12.750795384
Si      23.248580978  12.830554429  12.750782972
Si      12.830534626  23.248383507  12.750774781
Si      18.026202512   7.635354402  12.775568868
Si       7.635393075  18.026266970  12.775574613
Si      23.010358048   2.651304338  12.945446513
Si       2.651290624  23.010286247  12.945453423
Si      25.281477766  19.600493733  14.060345092
Si      19.600450456  25.281676844  14.060406269
Si       6.061187594   0.379887354  14.060409637
Si       0.380107600   6.061138488  14.060355085
Si      25.538860813   9.334502243  14.437724659
Si       9.334584145  25.538992260  14.437748156
Si      16.327043140   0.122622440  14.437740847
Si       0.122839300  16.327141197  14.437718388
Si      15.399141822  10.262416067  15.213363536
Si      10.262465885  15.399231290  15.213355988
Si      20.582259257  15.304805097  15.242657761
Si      15.304683289  20.582198525  15.242679245
Si      10.356925035   5.079442122  15.242678686
Si       5.079385195  10.356838642  15.242661348
Si      20.557973585   5.103711871  15.571398441
Si       5.103670569  20.557925305  15.571407664
Si       7.746452834   2.403235864  17.587689076
Si       2.403191844   7.746439024  17.587693275
Si      23.258399668  17.915191265  17.587700671
Si      17.915152185  23.258346022  17.587689499
Si      17.890075772  12.831775883  17.707026425
Si      12.831755053  17.890131434  17.707021039
Si      12.829836661   7.771473594  17.707024848
Si       7.771513389  12.829860299  17.707032012
Si      23.259039123   7.731300800  17.830935657
Si       7.731321404  23.258940332  17.830951979
Si      17.930280706   2.402621955  17.830991959
Si       2.402601626  17.930321451  17.830962787



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.005855

     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.005996

     negative rho (up, down):  0.734E-02 0.000E+00

     total cpu time spent up to now is  11246.52 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  9.0

     negative rho (up, down):  0.655E-02 0.000E+00

     total cpu time spent up to now is  12136.00 secs

     total energy              = -1090.24256058 Ry
     Harris-Foulkes estimate   = -1090.24635807 Ry
     estimated scf accuracy    <     0.01721488 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.78E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.597E-02 0.000E+00

     total cpu time spent up to now is  12594.38 secs

     total energy              = -1090.24237014 Ry
     Harris-Foulkes estimate   = -1090.24340919 Ry
     estimated scf accuracy    <     0.00321578 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.05E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.614E-02 0.000E+00

     total cpu time spent up to now is  13114.07 secs

     total energy              = -1090.24295257 Ry
     Harris-Foulkes estimate   = -1090.24296461 Ry
     estimated scf accuracy    <     0.00008289 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.82E-08,  avg # of iterations =  3.0

     negative rho (up, down):  0.633E-02 0.000E+00

     total cpu time spent up to now is  13640.81 secs

     total energy              = -1090.24296489 Ry
     Harris-Foulkes estimate   = -1090.24296896 Ry
     estimated scf accuracy    <     0.00003273 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.18E-09,  avg # of iterations =  2.0

     negative rho (up, down):  0.663E-02 0.000E+00

     total cpu time spent up to now is  14101.31 secs

     total energy              = -1090.24296488 Ry
     Harris-Foulkes estimate   = -1090.24296652 Ry
     estimated scf accuracy    <     0.00001332 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.92E-09,  avg # of iterations =  2.0

     negative rho (up, down):  0.700E-02 0.000E+00

     total cpu time spent up to now is  14571.38 secs

     total energy              = -1090.24296526 Ry
     Harris-Foulkes estimate   = -1090.24296577 Ry
     estimated scf accuracy    <     0.00000414 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  9.07E-10,  avg # of iterations =  2.0

     negative rho (up, down):  0.738E-02 0.000E+00

     total cpu time spent up to now is  15021.25 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 48702 PWs)   bands (ev):

   -11.7731 -11.4479 -11.4469 -11.1575 -10.9206 -10.8643 -10.7542 -10.5716
   -10.5420 -10.5323 -10.5200 -10.5162 -10.2690 -10.1957 -10.1948 -10.1025
   -10.0834 -10.0764 -10.0633 -10.0610  -9.9407  -9.8402  -9.8096  -9.6938
    -9.6692  -9.5997  -9.4063  -9.3866  -9.3730  -9.1767  -9.1682  -9.1551
    -9.1130  -9.0107  -9.0003  -8.9858  -8.9855  -8.8833  -8.8736  -8.8668
    -8.8345  -8.5413  -8.5205  -8.5045  -8.3871  -8.3791  -8.3227  -8.2889
    -8.1100  -7.9812  -7.8549  -7.8454  -7.8013  -7.7357  -7.6509  -7.6471
    -7.5586  -7.5397  -7.5019  -7.4902  -7.4875  -7.3315  -7.2159  -7.2085
    -6.7862  -6.7737  -6.7686  -6.7144  -6.6175  -6.5830  -6.4886  -6.4846
    -6.4673  -6.3467  -6.3213  -6.2812  -6.2768  -6.2766  -6.2756  -6.2072
    -6.1721  -6.1510  -6.0101  -5.9064  -5.7926  -5.7747  -5.7262  -5.7126
    -5.6767  -5.6655  -5.4372  -5.4243  -5.2791  -5.2649  -5.1239  -4.9377
    -4.9335  -4.9328  -4.9251  -4.7695  -4.6625  -4.5977  -4.2409  -4.1912
    -4.1616  -4.1543  -4.0835  -4.0377  -4.0317  -4.0259  -3.9133  -3.9062
    -3.8998  -3.8348  -3.8304  -3.7899  -3.7898  -3.7844  -3.7659  -3.7006
    -3.6950  -3.6852  -3.5733  -3.3884  -3.3532  -3.3406  -3.3121  -3.2867
    -3.2390  -3.2219  -3.2175  -3.2151  -3.1468  -3.1414  -3.1385  -3.1365
    -3.1259  -3.0497  -3.0260  -3.0214  -3.0028  -2.9835  -2.9573  -2.9520
    -2.9228  -2.7582  -2.6444  -2.6384  -2.6338  -2.6176  -2.6021  -2.5751
    -2.5674  -2.5113  -2.5035  -2.4379  -2.3413  -2.3217  -2.3214  -2.2948
    -2.2714  -2.2701  -2.2524  -2.2506  -2.2400  -2.2310  -2.1679  -2.1409
    -2.1141  -2.1134  -2.1133  -1.9729  -1.9422  -1.9349  -1.9231  -1.9130
    -1.8866  -1.8308  -1.7774  -1.7234  -1.7222  -1.7180  -1.6356  -1.6118
    -1.5945  -1.5649  -1.5392  -1.5214  -1.5134  -1.4951  -1.4771  -1.3934
    -1.3779  -1.3761  -1.3655  -1.3631  -1.3308  -1.3217  -1.2956  -1.2235
    -1.1049  -1.0788  -1.0681  -1.0555  -1.0421  -1.0111  -0.8830  -0.8757
    -0.8681  -0.7888  -0.7847  -0.7309  -0.3950  -0.3709  -0.3658  -0.2919
    -0.2654  -0.2295  -0.2183  -0.1890  -0.1779  -0.1728  -0.1348  -0.0291
     0.0812   0.1265   0.1388   0.1428   0.1799   0.1932   0.1938   0.2201
     0.2666   0.3004   0.3569   0.3642   0.4328   0.4591   0.6381   0.6420
     0.6538   0.6755   0.6837   0.7007   0.7077   0.8331   0.8461   0.8519
     1.3042   1.3226   1.3500   1.4431   1.4592   1.6489   1.7263   1.8594
     1.8644   1.8726   1.8733   2.0372   2.0981   2.2308   2.2364   2.2369
     2.2374   2.2666   2.3333   2.3502   2.3578   2.3892   2.4255   2.4274
     2.4541   2.4792

     the Fermi energy is     0.1461 ev

!    total energy              = -1090.24296462 Ry
     Harris-Foulkes estimate   = -1090.24296558 Ry
     estimated scf accuracy    <     0.00000087 Ry

     The total energy is the sum of the following terms:

     one-electron contribution = -5543.39986994 Ry
     hartree contribution      =  2879.29949532 Ry
     xc contribution           =  -486.80981573 Ry
     ewald contribution        =  2060.67357198 Ry
     smearing contrib. (-TS)   =    -0.00634623 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.738E-02 0.000E+00
     atom   1 type  1   force =    -0.00194164   -0.00194015   -0.01502040
     atom   2 type  1   force =     0.00193271    0.00193299   -0.01502070
     atom   3 type  1   force =     0.00159684   -0.00213911   -0.01783298
     atom   4 type  1   force =    -0.00213987    0.00158336   -0.01783638
     atom   5 type  1   force =     0.00214868   -0.00159234   -0.01783272
     atom   6 type  1   force =    -0.00160074    0.00214355   -0.01782900
     atom   7 type  1   force =     0.00311540    0.00311469   -0.00987963
     atom   8 type  1   force =    -0.00311423   -0.00311270   -0.00988453
     atom   9 type  1   force =    -0.00361728   -0.00120310   -0.00669877
     atom  10 type  1   force =    -0.00117941   -0.00361562   -0.00670342
     atom  11 type  1   force =     0.00117721    0.00361551   -0.00671248
     atom  12 type  1   force =     0.00361765    0.00120341   -0.00669980
     atom  13 type  1   force =    -0.00656718    0.00912993   -0.01085705
     atom  14 type  1   force =     0.00913758   -0.00659267   -0.01085702
     atom  15 type  1   force =    -0.00914370    0.00658817   -0.01085964
     atom  16 type  1   force =     0.00656982   -0.00913494   -0.01086157
     atom  17 type  1   force =     0.00142341    0.00140913    0.00675559
     atom  18 type  1   force =    -0.00141990   -0.00139594    0.00676129
     atom  19 type  1   force =    -0.00512464   -0.00513031    0.00278214
     atom  20 type  1   force =     0.00512516    0.00513075    0.00277924
     atom  21 type  1   force =     0.00000027   -0.00000118    0.00561136
     atom  22 type  1   force =    -0.00075549   -0.01109446    0.00452360
     atom  23 type  1   force =    -0.01109646   -0.00075405    0.00452624
     atom  24 type  1   force =     0.01109709    0.00074980    0.00452750
     atom  25 type  1   force =     0.00075185    0.01110229    0.00452555
     atom  26 type  1   force =     0.00456766   -0.00456556    0.00690669
     atom  27 type  1   force =    -0.00456485    0.00456651    0.00690654
     atom  28 type  1   force =    -0.00549466    0.00546180   -0.00318475
     atom  29 type  1   force =     0.00549589   -0.00545925   -0.00318472
     atom  30 type  1   force =    -0.01048879   -0.00501241    0.00463566
     atom  31 type  1   force =    -0.00500242   -0.01048003    0.00463348
     atom  32 type  1   force =     0.00499951    0.01047669    0.00463220
     atom  33 type  1   force =     0.01048823    0.00500796    0.00463111
     atom  34 type  1   force =     0.00114380    0.00029080    0.00272459
     atom  35 type  1   force =     0.00028911    0.00115888    0.00273277
     atom  36 type  1   force =    -0.00028346   -0.00115901    0.00273453
     atom  37 type  1   force =    -0.00114771   -0.00028984    0.00272536
     atom  38 type  1   force =     0.00349188   -0.00349400    0.00015725
     atom  39 type  1   force =    -0.00349738    0.00348827    0.00015779
     atom  40 type  1   force =     0.00238046    0.00177605    0.00936115
     atom  41 type  1   force =     0.00178623    0.00236547    0.00935917
     atom  42 type  1   force =    -0.00178843   -0.00237319    0.00935781
     atom  43 type  1   force =    -0.00238911   -0.00178095    0.00935959
     atom  44 type  1   force =     0.00285761   -0.00287008    0.01030716
     atom  45 type  1   force =    -0.00287151    0.00285819    0.01030376
     atom  46 type  1   force =    -0.00342602   -0.00319178   -0.00140992
     atom  47 type  1   force =    -0.00318865   -0.00343099   -0.00141232
     atom  48 type  1   force =     0.00319515    0.00343037   -0.00140854
     atom  49 type  1   force =     0.00342869    0.00320231   -0.00140589
     atom  50 type  1   force =     0.00781305   -0.00000958    0.00079454
     atom  51 type  1   force =    -0.00001061    0.00779356    0.00079171
     atom  52 type  1   force =     0.00001098   -0.00778456    0.00079074
     atom  53 type  1   force =    -0.00779801    0.00000959    0.00079201
     atom  54 type  1   force =     0.00382118   -0.00277647    0.00326616
     atom  55 type  1   force =    -0.00276934    0.00383098    0.00325968
     atom  56 type  1   force =     0.00277831   -0.00381491    0.00325307
     atom  57 type  1   force =    -0.00382274    0.00277774    0.00325987
     atom  58 type  1   force =    -0.00187025   -0.00186199   -0.00971326
     atom  59 type  1   force =     0.00185994    0.00185360   -0.00971325
     atom  60 type  1   force =     0.00228299   -0.00132836   -0.00799492
     atom  61 type  1   force =    -0.00133508    0.00226375   -0.00799235
     atom  62 type  1   force =     0.00134310   -0.00227512   -0.00798949
     atom  63 type  1   force =    -0.00228450    0.00133154   -0.00798776
     atom  64 type  1   force =     0.00309665    0.00309204    0.00176895
     atom  65 type  1   force =    -0.00309511   -0.00309212    0.00176451
     atom  66 type  1   force =    -0.00076213   -0.00209348    0.00002332
     atom  67 type  1   force =    -0.00207745   -0.00076018    0.00003667
     atom  68 type  1   force =     0.00207597    0.00075957    0.00003058
     atom  69 type  1   force =     0.00076584    0.00209176    0.00002038
     atom  70 type  1   force =    -0.00453174    0.00997659   -0.00306203
     atom  71 type  1   force =     0.00998895   -0.00454291   -0.00305736
     atom  72 type  1   force =    -0.00999496    0.00453940   -0.00305835
     atom  73 type  1   force =     0.00452994   -0.00997991   -0.00306716
     atom  74 type  1   force =     0.00492150    0.00490603    0.00519822
     atom  75 type  1   force =    -0.00491627   -0.00489153    0.00520324
     atom  76 type  1   force =    -0.00451041   -0.00451209   -0.00450561
     atom  77 type  1   force =     0.00451434    0.00451494   -0.00450902
     atom  78 type  1   force =     0.00000120   -0.00000181   -0.00305007
     atom  79 type  1   force =     0.00067537   -0.00965894   -0.00170934
     atom  80 type  1   force =    -0.00965633    0.00067172   -0.00170683
     atom  81 type  1   force =     0.00965819   -0.00067641   -0.00170616
     atom  82 type  1   force =    -0.00067624    0.00966690   -0.00170592
     atom  83 type  1   force =     0.00475635   -0.00476042   -0.00030654
     atom  84 type  1   force =    -0.00475641    0.00476158   -0.00030867
     atom  85 type  1   force =    -0.00336244    0.00334488   -0.00726028
     atom  86 type  1   force =     0.00336121   -0.00334028   -0.00726035
     atom  87 type  1   force =    -0.00589096   -0.00283547   -0.00254461
     atom  88 type  1   force =    -0.00281873   -0.00587926   -0.00254200
     atom  89 type  1   force =     0.00281582    0.00587682   -0.00253948
     atom  90 type  1   force =     0.00589105    0.00283250   -0.00254762
     atom  91 type  1   force =     0.00613204    0.00172727   -0.00584507
     atom  92 type  1   force =     0.00172398    0.00615273   -0.00583701
     atom  93 type  1   force =    -0.00172058   -0.00615005   -0.00583674
     atom  94 type  1   force =    -0.00613695   -0.00172384   -0.00584462
     atom  95 type  1   force =     0.00303533   -0.00303319   -0.00891060
     atom  96 type  1   force =    -0.00303994    0.00302561   -0.00891023
     atom  97 type  1   force =     0.00110880    0.00096829    0.00208394
     atom  98 type  1   force =     0.00097892    0.00109411    0.00208765
     atom  99 type  1   force =    -0.00098423   -0.00110655    0.00208467
     atom 100 type  1   force =    -0.00111775   -0.00097275    0.00208375
     atom 101 type  1   force =     0.00156820   -0.00158211    0.00408252
     atom 102 type  1   force =    -0.00158034    0.00156754    0.00408041
     atom 103 type  1   force =    -0.00363205   -0.00603798    0.01056075
     atom 104 type  1   force =    -0.00604664   -0.00363212    0.01056499
     atom 105 type  1   force =     0.00605576    0.00363225    0.01056882
     atom 106 type  1   force =     0.00363328    0.00604929    0.01056416
     atom 107 type  1   force =     0.00828532    0.00086107    0.01250530
     atom 108 type  1   force =     0.00086325    0.00827187    0.01250940
     atom 109 type  1   force =    -0.00086221   -0.00826013    0.01250665
     atom 110 type  1   force =    -0.00826896   -0.00086266    0.01250388
     atom 111 type  1   force =     0.00469511   -0.00236607    0.01724722
     atom 112 type  1   force =    -0.00236027    0.00470339    0.01723702
     atom 113 type  1   force =     0.00236875   -0.00468578    0.01722960
     atom 114 type  1   force =    -0.00469535    0.00236693    0.01724145

     Total force =     0.108467     Total SCF correction =     0.001698

     number of scf cycles    =   3
     number of bfgs steps    =   2

     energy old              =   -1090.2075706970 Ry
     energy new              =   -1090.2429646173 Ry

     CASE: energy_new < energy_old

     new trust radius        =       0.2215908919 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
Si       5.096693126   5.096754270  -0.107087114
Si      20.564923178  20.564874804  -0.107087566
Si      20.594786142  10.353203351   0.240120985
Si      10.353306494  20.594705436   0.240070209
Si      15.308263635   5.066930062   0.240072875
Si       5.066841750  15.308414863   0.240103196
Si      15.402969690  15.403052889   0.289040949
Si      10.258618777  10.258562561   0.289064488
Si       9.343930665   0.083941446   1.047892256
Si       0.084169913   9.343838136   1.047929564
Si      25.577467638  16.317802619   1.047942078
Si      16.317668457  25.577685767   1.047890179
Si      19.617595912   0.365493103   1.433456535
Si       0.365851571  19.617612191   1.433527647
Si      25.295800089   6.044021946   1.433547450
Si       6.044053560  25.296064029   1.433456860
Si       2.656615197   2.656668727   2.530893266
Si      23.005021545  23.004943162   2.530819962
Si       7.622802952   7.622768526   2.684447702
Si      18.038783365  18.038844015   2.684445132
Si      12.830795133  12.830823585   2.717406990
Si      12.825900310   2.388971423   2.703554532
Si       2.388788879  12.825919845   2.703533710
Si      23.272836366  12.835740568   2.703522677
Si      12.835712494  23.272615043   2.703533076
Si      18.036104465   7.625454964   2.736451963
Si       7.625488091  18.036167808   2.736449288
Si      22.988872360   2.672770563   2.857371131
Si       2.672772890  22.988813832   2.857389752
Si      25.239654786  19.591645573   4.001196300
Si      19.591651804  25.239920180   4.001270320
Si       6.069974478   0.421640574   4.001281751
Si       0.421908618   6.069989543   4.001205030
Si      25.528621454   9.316975785   4.384638931
Si       9.317052462  25.528822563   4.384646066
Si      16.344582023   0.132805001   4.384636549
Si       0.133065023  16.344676018   4.384631795
Si      15.402446823  10.259107689   5.168024891
Si      10.259156188  15.402538145   5.168022408
Si      20.595603926  15.306664659   5.205870114
Si      15.306496205  20.595533363   5.205930140
Si      10.355101082   5.066090125   5.205929581
Si       5.066026961  10.354987085   5.205878075
Si      20.567157555   5.094516585   5.541669776
Si       5.094485087  20.567102083   5.541683274
Si       7.731045294   2.379843572   7.594488166
Si       2.379791228   7.731022061   7.594521522
Si      23.281812426  17.930605548   7.594529734
Si      17.930555583  23.281736137   7.594493416
Si      17.899710543  12.831403188   7.720025136
Si      12.831383844  17.899757443   7.720033662
Si      12.830201747   7.761854953   7.720027017
Si       7.761879626  12.830237564   7.720027870
Si      23.280962818   7.731272111   7.846548856
Si       7.731314695  23.280857351   7.846569958
Si      17.930294457   2.380696349   7.846606806
Si       2.380678197  17.930336272   7.846572503
Si       5.094401747   5.094434417   9.904215079
Si      20.567230825  20.567188816   9.904216393
Si      20.594745741  10.354401959  10.237949407
Si      10.354533360  20.594688279  10.237888301
Si      15.307039826   5.066946109  10.237880705
Si       5.066882705  15.307217197  10.237937075
Si      15.401925561  15.401999083  10.277412982
Si      10.259660877  10.259621906  10.277428988
Si       9.316893242   0.131490615  11.061154744
Si       0.131704158   9.316828884  11.061165740
Si      25.529925293  16.344798962  11.061170295
Si      16.344698286  25.530127007  11.061163802
Si      19.589759276   0.418541627  11.443906773
Si       0.418881278  19.589775298  11.443964279
Si      25.242790087   6.071852772  11.443976695
Si       6.071886599  25.243002082  11.443903673
Si       2.668076066   2.668088088  12.585776965
Si      22.993566999  22.993525905  12.585705666
Si       7.626765318   7.626744439  12.720652979
Si      18.034819639  18.034870376  12.720658502
Si      12.830796496  12.830824876  12.744060122
Si      12.831940432   2.394355244  12.748297815
Si       2.394177460  12.831969854  12.748307099
Si      23.267448492  12.829679895  12.748293558
Si      12.829657107  23.267229717  12.748284301
Si      18.035391593   7.626153297  12.773148753
Si       7.626203190  18.035473083  12.773152773
Si      22.996852008   2.664790828  12.914198479
Si       2.664794847  22.996795779  12.914206389
Si      25.255199072  19.598607565  14.041213811
Si      19.598577973  25.255445018  14.041287961
Si       6.063057841   0.406111357  14.041295005
Si       0.406385082   6.063021310  14.041221662
Si      25.543561711   9.326685295  14.423315520
Si       9.326776453  25.543740149  14.423352769
Si      16.334852952   0.117874589  14.423344684
Si       0.118142923  16.334963041  14.423308773
Si      15.401920194  10.259633370  15.195964416
Si      10.259683099  15.402012188  15.195956120
Si      20.593811095  15.305314518  15.240055787
Si      15.305186078  20.593722274  15.240085380
Si      10.356417087   5.067909550  15.240081038
Si       5.067829576  10.356330695  15.240059738
Si      20.567200835   5.094484669  15.577272931
Si       5.094438785  20.567143865  15.577280952
Si       7.740006412   2.382858158  17.589875939
Si       2.382796085   7.739990205  17.589885990
Si      23.278795433  17.921643540  17.589899358
Si      17.921599308  23.278725091  17.589880591
Si      17.895043466  12.832986408  17.709408468
Si      12.832964981  17.895091463  17.709407274
Si      12.828626769   7.766519092  17.709408303
Si       7.766554397  12.828653509  17.709413171
Si      23.277858113   7.723966970  17.837695990
Si       7.723997985  23.277753637  17.837702455
Si      17.937613170   2.383814659  17.837739747
Si       2.383779041  17.937658361  17.837720415



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.005996

     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.006101

     negative rho (up, down):  0.752E-02 0.000E+00

     total cpu time spent up to now is  15656.86 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.0

     negative rho (up, down):  0.721E-02 0.000E+00

     total cpu time spent up to now is  16405.71 secs

     total energy              = -1090.25551277 Ry
     Harris-Foulkes estimate   = -1090.25611493 Ry
     estimated scf accuracy    <     0.00285483 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.26E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.698E-02 0.000E+00

     total cpu time spent up to now is  16864.88 secs

     total energy              = -1090.25551100 Ry
     Harris-Foulkes estimate   = -1090.25568588 Ry
     estimated scf accuracy    <     0.00063246 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.39E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.710E-02 0.000E+00

     total cpu time spent up to now is  17382.40 secs

     total energy              = -1090.25562837 Ry
     Harris-Foulkes estimate   = -1090.25563240 Ry
     estimated scf accuracy    <     0.00001755 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.85E-09,  avg # of iterations =  3.0

     negative rho (up, down):  0.719E-02 0.000E+00

     total cpu time spent up to now is  17979.40 secs

     total energy              = -1090.25563536 Ry
     Harris-Foulkes estimate   = -1090.25563604 Ry
     estimated scf accuracy    <     0.00000391 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  8.58E-10,  avg # of iterations =  2.0

     negative rho (up, down):  0.751E-02 0.000E+00

     total cpu time spent up to now is  18434.90 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 48702 PWs)   bands (ev):

   -11.7593 -11.4500 -11.4494 -11.1756 -10.9269 -10.8676 -10.7497 -10.5569
   -10.5497 -10.5479 -10.5290 -10.5264 -10.2934 -10.1852 -10.1836 -10.1285
   -10.0853 -10.0790 -10.0697 -10.0666  -9.9379  -9.8473  -9.8195  -9.6852
    -9.6676  -9.6066  -9.3994  -9.3841  -9.3713  -9.1922  -9.1866  -9.1600
    -9.1403  -9.0175  -9.0090  -8.9971  -8.9946  -8.9085  -8.8857  -8.8705
    -8.8284  -8.5338  -8.5136  -8.5005  -8.4151  -8.4062  -8.3381  -8.2926
    -8.1341  -7.9869  -7.8532  -7.8424  -7.8001  -7.7545  -7.6437  -7.6408
    -7.5633  -7.5477  -7.5086  -7.4943  -7.4885  -7.3304  -7.2145  -7.2093
    -6.7828  -6.7727  -6.7673  -6.7066  -6.6151  -6.5810  -6.4786  -6.4711
    -6.4624  -6.3522  -6.3125  -6.2970  -6.2733  -6.2713  -6.2676  -6.2171
    -6.1885  -6.1533  -6.0174  -5.9138  -5.8007  -5.7774  -5.7391  -5.7197
    -5.6689  -5.6631  -5.4432  -5.4310  -5.2807  -5.2680  -5.1185  -4.9491
    -4.9383  -4.9361  -4.9112  -4.7626  -4.6717  -4.6025  -4.2188  -4.1899
    -4.1606  -4.1568  -4.0847  -4.0450  -4.0402  -4.0379  -3.9227  -3.8989
    -3.8960  -3.8263  -3.8221  -3.7808  -3.7787  -3.7768  -3.7490  -3.7003
    -3.6971  -3.6875  -3.5660  -3.3896  -3.3458  -3.3389  -3.3019  -3.2964
    -3.2577  -3.2439  -3.2071  -3.2060  -3.1528  -3.1419  -3.1393  -3.1236
    -3.1234  -3.0583  -3.0168  -3.0141  -3.0031  -2.9693  -2.9614  -2.9609
    -2.9186  -2.7449  -2.6376  -2.6375  -2.6293  -2.6147  -2.5963  -2.5768
    -2.5727  -2.5034  -2.4978  -2.4614  -2.3515  -2.3228  -2.3195  -2.2922
    -2.2819  -2.2789  -2.2556  -2.2444  -2.2402  -2.2322  -2.1663  -2.1383
    -2.1171  -2.1091  -2.1040  -1.9795  -1.9555  -1.9496  -1.9228  -1.9163
    -1.8996  -1.8260  -1.7770  -1.7347  -1.7129  -1.7121  -1.6339  -1.6191
    -1.5851  -1.5642  -1.5366  -1.5150  -1.5089  -1.4920  -1.4809  -1.3962
    -1.3851  -1.3687  -1.3660  -1.3625  -1.3205  -1.3045  -1.2857  -1.2284
    -1.1217  -1.0716  -1.0610  -1.0559  -1.0386  -1.0155  -0.8910  -0.8899
    -0.8836  -0.7873  -0.7794  -0.7316  -0.4010  -0.3753  -0.3708  -0.2923
    -0.2732  -0.2329  -0.2214  -0.1809  -0.1715  -0.1697  -0.1310  -0.0319
     0.0774   0.1413   0.1465   0.1499   0.1759   0.1933   0.1937   0.2165
     0.2824   0.3179   0.3754   0.3821   0.4617   0.4836   0.6811   0.6812
     0.6962   0.7051   0.7086   0.7205   0.7268   0.8689   0.8709   0.8824
     1.3142   1.3302   1.3547   1.4477   1.4651   1.6580   1.7299   1.8643
     1.8661   1.8696   1.8757   2.0364   2.1212   2.2330   2.2406   2.2423
     2.2442   2.2731   2.3324   2.3448   2.3539   2.3852   2.4191   2.4201
     2.4581   2.4754

     the Fermi energy is     0.1514 ev

!    total energy              = -1090.25563488 Ry
     Harris-Foulkes estimate   = -1090.25563569 Ry
     estimated scf accuracy    <     0.00000086 Ry

     The total energy is the sum of the following terms:

     one-electron contribution = -5540.69075027 Ry
     hartree contribution      =  2877.99870094 Ry
     xc contribution           =  -486.94835750 Ry
     ewald contribution        =  2059.39008806 Ry
     smearing contrib. (-TS)   =    -0.00531610 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.751E-02 0.000E+00
     atom   1 type  1   force =    -0.00164324   -0.00164031   -0.01389536
     atom   2 type  1   force =     0.00163522    0.00163535   -0.01389480
     atom   3 type  1   force =     0.00155073   -0.00181285   -0.01470363
     atom   4 type  1   force =    -0.00181790    0.00154184   -0.01470270
     atom   5 type  1   force =     0.00182523   -0.00154877   -0.01470049
     atom   6 type  1   force =    -0.00155361    0.00181648   -0.01469905
     atom   7 type  1   force =     0.00331760    0.00331179   -0.00862798
     atom   8 type  1   force =    -0.00331614   -0.00331165   -0.00863218
     atom   9 type  1   force =    -0.00159163   -0.00267028   -0.00736035
     atom  10 type  1   force =    -0.00264669   -0.00158546   -0.00736240
     atom  11 type  1   force =     0.00264593    0.00158379   -0.00736848
     atom  12 type  1   force =     0.00159264    0.00267070   -0.00736006
     atom  13 type  1   force =    -0.00730234    0.00548798   -0.01226419
     atom  14 type  1   force =     0.00549051   -0.00732094   -0.01225911
     atom  15 type  1   force =    -0.00549616    0.00731658   -0.01226159
     atom  16 type  1   force =     0.00730152   -0.00548976   -0.01226561
     atom  17 type  1   force =     0.00061054    0.00059473    0.00193246
     atom  18 type  1   force =    -0.00060668   -0.00058201    0.00193642
     atom  19 type  1   force =    -0.00460676   -0.00460893    0.00131388
     atom  20 type  1   force =     0.00460787    0.00460902    0.00131219
     atom  21 type  1   force =     0.00000099   -0.00000118    0.00273260
     atom  22 type  1   force =    -0.00037379   -0.00798200    0.00301509
     atom  23 type  1   force =    -0.00797805   -0.00037373    0.00301741
     atom  24 type  1   force =     0.00797942    0.00036848    0.00301833
     atom  25 type  1   force =     0.00037072    0.00798959    0.00301723
     atom  26 type  1   force =     0.00454342   -0.00453993    0.00456806
     atom  27 type  1   force =    -0.00453986    0.00454021    0.00456782
     atom  28 type  1   force =    -0.00434112    0.00431652   -0.00017017
     atom  29 type  1   force =     0.00434305   -0.00431026   -0.00017180
     atom  30 type  1   force =    -0.00694878   -0.00597958    0.00578576
     atom  31 type  1   force =    -0.00597009   -0.00694571    0.00578167
     atom  32 type  1   force =     0.00596826    0.00694232    0.00578221
     atom  33 type  1   force =     0.00694885    0.00597339    0.00578208
     atom  34 type  1   force =     0.00280375    0.00191149    0.00337992
     atom  35 type  1   force =     0.00190839    0.00281764    0.00338882
     atom  36 type  1   force =    -0.00190384   -0.00281769    0.00339156
     atom  37 type  1   force =    -0.00280704   -0.00191150    0.00337953
     atom  38 type  1   force =     0.00373524   -0.00373237    0.00146094
     atom  39 type  1   force =    -0.00373878    0.00372732    0.00146143
     atom  40 type  1   force =     0.00195009    0.00181546    0.00814591
     atom  41 type  1   force =     0.00182743    0.00194109    0.00814283
     atom  42 type  1   force =    -0.00182810   -0.00194618    0.00814219
     atom  43 type  1   force =    -0.00195757   -0.00182097    0.00814435
     atom  44 type  1   force =     0.00191519   -0.00192299    0.01053765
     atom  45 type  1   force =    -0.00192516    0.00191404    0.01053503
     atom  46 type  1   force =    -0.00229309   -0.00109107    0.00025601
     atom  47 type  1   force =    -0.00108615   -0.00229559    0.00025289
     atom  48 type  1   force =     0.00109390    0.00229261    0.00025471
     atom  49 type  1   force =     0.00229380    0.00109965    0.00025938
     atom  50 type  1   force =     0.00696996    0.00004010    0.00086362
     atom  51 type  1   force =     0.00003951    0.00695256    0.00086150
     atom  52 type  1   force =    -0.00003993   -0.00694581    0.00086158
     atom  53 type  1   force =    -0.00695739   -0.00004112    0.00086202
     atom  54 type  1   force =     0.00144696   -0.00194044    0.00188042
     atom  55 type  1   force =    -0.00193537    0.00145854    0.00187411
     atom  56 type  1   force =     0.00194180   -0.00144343    0.00186864
     atom  57 type  1   force =    -0.00144890    0.00194098    0.00187435
     atom  58 type  1   force =    -0.00130412   -0.00129638   -0.00950287
     atom  59 type  1   force =     0.00129411    0.00129112   -0.00950164
     atom  60 type  1   force =     0.00182637   -0.00157932   -0.00679751
     atom  61 type  1   force =    -0.00158683    0.00181386   -0.00679363
     atom  62 type  1   force =     0.00159285   -0.00182127   -0.00679152
     atom  63 type  1   force =    -0.00183049    0.00158029   -0.00679115
     atom  64 type  1   force =     0.00342031    0.00341383    0.00039556
     atom  65 type  1   force =    -0.00341927   -0.00341306    0.00039220
     atom  66 type  1   force =     0.00152282   -0.00350415   -0.00178124
     atom  67 type  1   force =    -0.00348517    0.00152693   -0.00177037
     atom  68 type  1   force =     0.00348567   -0.00152693   -0.00177387
     atom  69 type  1   force =    -0.00151978    0.00350145   -0.00178263
     atom  70 type  1   force =    -0.00541685    0.00639083   -0.00528439
     atom  71 type  1   force =     0.00639675   -0.00542547   -0.00528184
     atom  72 type  1   force =    -0.00640421    0.00542472   -0.00528328
     atom  73 type  1   force =     0.00541688   -0.00639358   -0.00528678
     atom  74 type  1   force =     0.00367481    0.00365979    0.00064384
     atom  75 type  1   force =    -0.00366837   -0.00364639    0.00064616
     atom  76 type  1   force =    -0.00451530   -0.00451511   -0.00425041
     atom  77 type  1   force =     0.00451975    0.00451528   -0.00425330
     atom  78 type  1   force =     0.00000133   -0.00000116   -0.00325943
     atom  79 type  1   force =     0.00058099   -0.00751459   -0.00203690
     atom  80 type  1   force =    -0.00750846    0.00057848   -0.00203626
     atom  81 type  1   force =     0.00750879   -0.00058171   -0.00203451
     atom  82 type  1   force =    -0.00058087    0.00752134   -0.00203392
     atom  83 type  1   force =     0.00467616   -0.00467488   -0.00110257
     atom  84 type  1   force =    -0.00467437    0.00467548   -0.00110420
     atom  85 type  1   force =    -0.00176907    0.00175254   -0.00288647
     atom  86 type  1   force =     0.00176573   -0.00174440   -0.00288762
     atom  87 type  1   force =    -0.00277243   -0.00436797    0.00169925
     atom  88 type  1   force =    -0.00435328   -0.00276482    0.00170211
     atom  89 type  1   force =     0.00434903    0.00276231    0.00170399
     atom  90 type  1   force =     0.00277181    0.00436345    0.00169679
     atom  91 type  1   force =     0.00651083    0.00265950   -0.00181142
     atom  92 type  1   force =     0.00265589    0.00653185   -0.00180557
     atom  93 type  1   force =    -0.00265296   -0.00653053   -0.00180414
     atom  94 type  1   force =    -0.00651540   -0.00265954   -0.00181037
     atom  95 type  1   force =     0.00330508   -0.00330002   -0.00446713
     atom  96 type  1   force =    -0.00330743    0.00329430   -0.00446622
     atom  97 type  1   force =     0.00124427    0.00173660    0.00324707
     atom  98 type  1   force =     0.00174662    0.00123622    0.00324802
     atom  99 type  1   force =    -0.00174879   -0.00124450    0.00324669
     atom 100 type  1   force =    -0.00125286   -0.00174022    0.00324710
     atom 101 type  1   force =     0.00107033   -0.00108015    0.00597079
     atom 102 type  1   force =    -0.00107953    0.00106909    0.00597038
     atom 103 type  1   force =    -0.00252195   -0.00360302    0.00960514
     atom 104 type  1   force =    -0.00360622   -0.00252164    0.00960547
     atom 105 type  1   force =     0.00361390    0.00251884    0.00960745
     atom 106 type  1   force =     0.00252101    0.00361312    0.00960795
     atom 107 type  1   force =     0.00718469    0.00008936    0.01029136
     atom 108 type  1   force =     0.00009094    0.00716984    0.01029326
     atom 109 type  1   force =    -0.00009088   -0.00716218    0.01029179
     atom 110 type  1   force =    -0.00717342   -0.00009131    0.01029072
     atom 111 type  1   force =     0.00331129   -0.00153775    0.01303710
     atom 112 type  1   force =    -0.00153503    0.00332003    0.01303191
     atom 113 type  1   force =     0.00154213   -0.00330553    0.01302558
     atom 114 type  1   force =    -0.00331216    0.00153942    0.01303278

     Total force =     0.092119     Total SCF correction =     0.001301

     number of scf cycles    =   4
     number of bfgs steps    =   3

     energy old              =   -1090.2429646173 Ry
     energy new              =   -1090.2556348782 Ry

     CASE: energy_new < energy_old

     new trust radius        =       0.6647726756 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
Si       5.069782041   5.069878507  -0.176082407
Si      20.591802779  20.591738449  -0.176080704
Si      20.628946587  10.343308345   0.183603248
Si      10.343424591  20.628785471   0.183535654
Si      15.318176537   5.032822633   0.183552503
Si       5.032674254  15.318336434   0.183603555
Si      15.419906446  15.419991874   0.276611264
Si      10.241685896  10.241631329   0.276619485
Si       9.315463533   0.063815066   1.040293356
Si       0.064249126   9.315367474   1.040329878
Si      25.597383571  16.346266267   1.040310738
Si      16.346126413  25.597811447   1.040290669
Si      19.588284593   0.434020061   1.421594369
Si       0.434520755  19.588199095   1.421711872
Si      25.227120280   6.073412680   1.421724754
Si       6.073370739  25.227512495   1.421583988
Si       2.682296374   2.682285021   2.606454695
Si      22.979352677  22.979379196   2.606379261
Si       7.586087036   7.586025310   2.704915234
Si      18.075500066  18.075592433   2.704901244
Si      12.830798106  12.830825078   2.746329463
Si      12.821782628   2.319714677   2.727736434
Si       2.319484041  12.821810500   2.727721421
Si      23.342149261  12.839843319   2.727711888
Si      12.839817523  23.341901879   2.727718798
Si      18.071017040   7.590545880   2.769170711
Si       7.590591230  18.071086908   2.769165756
Si      22.937154105   2.724345441   2.799379240
Si       2.724498791  22.937246508   2.799397097
Si      25.144018179  19.560804427   4.000512599
Si      19.560864590  25.144397174   4.000592176
Si       6.100749481   0.517133707   4.000608619
Si       0.517534659   6.100800850   4.000503476
Si      25.532402835   9.298533646   4.392155498
Si       9.298621239  25.532749393   4.392211849
Si      16.363036847   0.128875405   4.392212897
Si       0.129282948  16.363123370   4.392144979
Si      15.421409449  10.240139392   5.168833335
Si      10.240173591  15.421493830   5.168832789
Si      20.632627899  15.315611684   5.250903343
Si      15.315448178  20.632477864   5.250968705
Si      10.346143018   5.029123200   5.250963566
Si       5.028972160  10.346028487   5.250905751
Si      20.597014406   5.064645075   5.613144217
Si       5.064591904  20.596935444   5.613147189
Si       7.708073959   2.336449550   7.596913295
Si       2.336403387   7.708026701   7.596942221
Si      23.325221067  17.953593466   7.596965189
Si      17.953529679  23.325151182   7.596939158
Si      17.930375375  12.831770692   7.724887940
Si      12.831741303  17.930342119   7.724887103
Si      12.829838021   7.731292723   7.724877496
Si       7.731261274  12.829879305   7.724881955
Si      23.326280201   7.710602229   7.856225602
Si       7.710688881  23.326199488   7.856219926
Si      17.950957187   2.335400821   7.856238787
Si       2.335343698  17.951009348   7.856224385
Si       5.068248003   5.068334090   9.840405167
Si      20.593348515  20.593272223   9.840412240
Si      20.630836339  10.346777930  10.202062185
Si      10.346914875  20.630684478  10.201999807
Si      15.314683778   5.030917444  10.202001589
Si       5.030782292  15.314855232  10.202080909
Si      15.418931609  15.418997014  10.289095140
Si      10.242656560  10.242633993  10.289097507
Si       9.295631343   0.123141147  11.066035890
Si       0.123527407   9.295564804  11.066111673
Si      25.538100593  16.366058218  11.066096185
Si      16.365960653  25.538456703  11.066038918
Si      19.561216392   0.510055090  11.450755551
Si       0.510550027  19.561188396  11.450848829
Si      25.151109788   6.100431870  11.450858135
Si       6.100433359  25.151457044  11.450735519
Si       2.714663072   2.714598037  12.649616250
Si      22.947007460  22.947073426  12.649535872
Si       7.592475422   7.592446452  12.698372151
Si      18.069127892  18.069177284  12.698363394
Si      12.830802453  12.830826285  12.723613652
Si      12.835562926   2.330518469  12.736007520
Si       2.330308573  12.835587734  12.736025278
Si      23.331322512  12.826060125  12.736015522
Si      12.826033404  23.331092531  12.736005855
Si      18.070829923   7.590697318  12.762922033
Si       7.590770758  18.070942175  12.762918015
Si      22.961261457   2.700288987  12.836280259
Si       2.700368309  22.961316040  12.836285720
Si      25.187848114  19.579452149  14.005577830
Si      19.579493953  25.188223863  14.005692029
Si       6.082122486   0.473306254  14.005712320
Si       0.473730278   6.082153487  14.005574393
Si      25.573817148   9.316367916  14.389150559
Si       9.316471154  25.574169905  14.389234399
Si      16.345170865   0.087446536  14.389230219
Si       0.087886322  16.345287015  14.389146480
Si      15.418358957  10.243202597  15.147689617
Si      10.243230460  15.418425357  15.147682825
Si      20.625804434  15.312583752  15.244514812
Si      15.312466087  20.625634516  15.244562702
Si      10.349123248   5.035958980  15.244547912
Si       5.035803591  10.349056230  15.244520098
Si      20.592038092   5.069626442  15.611217809
Si       5.069569289  20.591955465  15.611224306
Si       7.718877626   2.326607700  17.620551907
Si       2.326500773   7.718856962  17.620571180
Si      23.335109936  17.942772927  17.620601868
Si      17.942723844  23.335005299  17.620573844
Si      17.925567789  12.835005522  17.740546576
Si      12.834986185  17.925553341  17.740557565
Si      12.826604402   7.736085838  17.740549664
Si       7.736075044  12.826637445  17.740548517
Si      23.331096111   7.702984308  17.884138592
Si       7.703043602  23.331002935  17.884114193
Si      17.958607342   2.330615857  17.884128917
Si       2.330528739  17.958654512  17.884146586



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.006101

     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.006397

     negative rho (up, down):  0.796E-02 0.000E+00

     total cpu time spent up to now is  19067.01 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations = 11.0

     negative rho (up, down):  0.713E-02 0.000E+00

     total cpu time spent up to now is  20020.46 secs

     total energy              = -1090.27024153 Ry
     Harris-Foulkes estimate   = -1090.27529872 Ry
     estimated scf accuracy    <     0.02342543 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.14E-06,  avg # of iterations =  1.0

     negative rho (up, down):  0.655E-02 0.000E+00

     total cpu time spent up to now is  20478.33 secs

     total energy              = -1090.27014554 Ry
     Harris-Foulkes estimate   = -1090.27140694 Ry
     estimated scf accuracy    <     0.00461193 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.01E-06,  avg # of iterations =  2.0

     negative rho (up, down):  0.672E-02 0.000E+00

     total cpu time spent up to now is  20979.58 secs

     total energy              = -1090.27083979 Ry
     Harris-Foulkes estimate   = -1090.27084858 Ry
     estimated scf accuracy    <     0.00007697 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-08,  avg # of iterations =  3.0

     negative rho (up, down):  0.691E-02 0.000E+00

     total cpu time spent up to now is  21519.20 secs

     total energy              = -1090.27085593 Ry
     Harris-Foulkes estimate   = -1090.27085872 Ry
     estimated scf accuracy    <     0.00002425 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.32E-09,  avg # of iterations =  2.0

     negative rho (up, down):  0.719E-02 0.000E+00

     total cpu time spent up to now is  21973.18 secs

     total energy              = -1090.27085598 Ry
     Harris-Foulkes estimate   = -1090.27085724 Ry
     estimated scf accuracy    <     0.00000984 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.16E-09,  avg # of iterations =  2.0

     negative rho (up, down):  0.751E-02 0.000E+00

     total cpu time spent up to now is  22446.40 secs

     total energy              = -1090.27085632 Ry
     Harris-Foulkes estimate   = -1090.27085679 Ry
     estimated scf accuracy    <     0.00000337 Ry

     iteration #  7     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  7.39E-10,  avg # of iterations =  2.0

     negative rho (up, down):  0.786E-02 0.000E+00

     total cpu time spent up to now is  22892.77 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 48702 PWs)   bands (ev):

   -11.7263 -11.4667 -11.4660 -11.2339 -10.9253 -10.8793 -10.7190 -10.5955
   -10.5950 -10.5368 -10.5361 -10.5161 -10.3406 -10.2097 -10.1946 -10.1942
   -10.0829 -10.0818 -10.0619 -10.0500  -9.9578  -9.8533  -9.8483  -9.7068
    -9.6822  -9.5947  -9.3757  -9.3735  -9.3603  -9.2201  -9.2189  -9.1798
    -9.1776  -9.0647  -9.0110  -9.0055  -9.0026  -8.9738  -8.9033  -8.8978
    -8.8036  -8.4963  -8.4840  -8.4788  -8.4608  -8.4550  -8.3711  -8.3369
    -8.1655  -8.0092  -7.8305  -7.8271  -7.7958  -7.7877  -7.6212  -7.6176
    -7.5831  -7.5735  -7.5048  -7.5029  -7.4813  -7.3141  -7.2204  -7.2158
    -6.7854  -6.7798  -6.7782  -6.6845  -6.5983  -6.5800  -6.4486  -6.4461
    -6.4397  -6.3805  -6.3536  -6.2705  -6.2597  -6.2481  -6.2428  -6.2402
    -6.2199  -6.1551  -6.0219  -5.9398  -5.8192  -5.8064  -5.7729  -5.7406
    -5.6704  -5.6570  -5.4638  -5.4565  -5.2803  -5.2767  -5.1209  -4.9712
    -4.9447  -4.9370  -4.8922  -4.7516  -4.7120  -4.6164  -4.1749  -4.1679
    -4.1661  -4.1554  -4.0775  -4.0741  -4.0610  -4.0600  -3.9883  -3.8670
    -3.8475  -3.8016  -3.8014  -3.7498  -3.7459  -3.7395  -3.7183  -3.6948
    -3.6928  -3.6695  -3.5372  -3.3943  -3.3436  -3.3203  -3.2984  -3.2970
    -3.2881  -3.2744  -3.1907  -3.1888  -3.1844  -3.1533  -3.1426  -3.1213
    -3.0836  -3.0763  -3.0250  -3.0113  -2.9903  -2.9887  -2.9815  -2.9333
    -2.9200  -2.7064  -2.6389  -2.6291  -2.6253  -2.6247  -2.5858  -2.5796
    -2.5675  -2.5324  -2.4868  -2.4805  -2.3911  -2.3098  -2.2991  -2.2907
    -2.2885  -2.2807  -2.2688  -2.2383  -2.2372  -2.2340  -2.1486  -2.1276
    -2.1107  -2.0881  -2.0758  -1.9983  -1.9777  -1.9690  -1.9221  -1.9138
    -1.8937  -1.8145  -1.7559  -1.7482  -1.7018  -1.6992  -1.6466  -1.6322
    -1.5761  -1.5501  -1.5316  -1.5029  -1.4978  -1.4859  -1.4817  -1.4097
    -1.3970  -1.3853  -1.3752  -1.3172  -1.2854  -1.2632  -1.2582  -1.2386
    -1.1709  -1.0515  -1.0400  -1.0337  -1.0269  -1.0095  -0.9315  -0.9242
    -0.9128  -0.8047  -0.7513  -0.7372  -0.4282  -0.3979  -0.3948  -0.3080
    -0.2930  -0.2466  -0.2379  -0.1662  -0.1625  -0.1600  -0.1182  -0.0478
     0.0628   0.1372   0.1410   0.1530   0.1877   0.1947   0.1988   0.2069
     0.3176   0.3661   0.4201   0.4229   0.5404   0.5445   0.7513   0.7625
     0.7633   0.7777   0.7961   0.8018   0.8123   0.9344   0.9588   0.9711
     1.3396   1.3534   1.3620   1.4712   1.4734   1.6811   1.7038   1.8603
     1.8646   1.8923   1.9036   2.0322   2.1857   2.2164   2.2521   2.2566
     2.2676   2.2813   2.3252   2.3314   2.3359   2.3553   2.3996   2.4093
     2.4573   2.4807

     the Fermi energy is     0.1571 ev

!    total energy              = -1090.27085564 Ry
     Harris-Foulkes estimate   = -1090.27085655 Ry
     estimated scf accuracy    <     0.00000083 Ry

     The total energy is the sum of the following terms:

     one-electron contribution = -5526.78042496 Ry
     hartree contribution      =  2871.21306376 Ry
     xc contribution           =  -487.26534183 Ry
     ewald contribution        =  2052.56502088 Ry
     smearing contrib. (-TS)   =    -0.00317350 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.786E-02 0.000E+00
     atom   1 type  1   force =    -0.00209881   -0.00209981   -0.00092450
     atom   2 type  1   force =     0.00210130    0.00210004   -0.00092111
     atom   3 type  1   force =     0.00369326    0.00004493    0.00717959
     atom   4 type  1   force =     0.00004275    0.00370410    0.00718734
     atom   5 type  1   force =    -0.00003996   -0.00369868    0.00718170
     atom   6 type  1   force =    -0.00369141   -0.00004656    0.00717705
     atom   7 type  1   force =     0.00209403    0.00207766    0.00453324
     atom   8 type  1   force =    -0.00209154   -0.00208003    0.00453536
     atom   9 type  1   force =     0.00532240   -0.00875000   -0.00062173
     atom  10 type  1   force =    -0.00873718    0.00533111   -0.00060641
     atom  11 type  1   force =     0.00874054   -0.00533377   -0.00060195
     atom  12 type  1   force =    -0.00532222    0.00875275   -0.00061755
     atom  13 type  1   force =    -0.00376494   -0.00729993    0.00030542
     atom  14 type  1   force =    -0.00729677   -0.00373096    0.00032588
     atom  15 type  1   force =     0.00729208    0.00373881    0.00032365
     atom  16 type  1   force =     0.00376738    0.00730163    0.00031101
     atom  17 type  1   force =    -0.00032742   -0.00033756   -0.01012516
     atom  18 type  1   force =     0.00033878    0.00033621   -0.01012892
     atom  19 type  1   force =    -0.00214128   -0.00213224   -0.00296582
     atom  20 type  1   force =     0.00214061    0.00213191   -0.00296445
     atom  21 type  1   force =     0.00000132   -0.00000076   -0.00653392
     atom  22 type  1   force =    -0.00022337    0.00415782   -0.00300328
     atom  23 type  1   force =     0.00417519   -0.00022959   -0.00300528
     atom  24 type  1   force =    -0.00417671    0.00022671   -0.00300427
     atom  25 type  1   force =     0.00022929   -0.00416431   -0.00300398
     atom  26 type  1   force =     0.00361642   -0.00361423   -0.00530930
     atom  27 type  1   force =    -0.00361572    0.00361203   -0.00531001
     atom  28 type  1   force =    -0.00252430    0.00254280    0.00409172
     atom  29 type  1   force =     0.00251766   -0.00253907    0.00408721
     atom  30 type  1   force =     0.00288925   -0.00630938    0.00053876
     atom  31 type  1   force =    -0.00633458    0.00286469    0.00053967
     atom  32 type  1   force =     0.00632700   -0.00286989    0.00053876
     atom  33 type  1   force =    -0.00289236    0.00631450    0.00054616
     atom  34 type  1   force =     0.00714652    0.00311914    0.00173758
     atom  35 type  1   force =     0.00311485    0.00716027    0.00173643
     atom  36 type  1   force =    -0.00312073   -0.00715637    0.00173865
     atom  37 type  1   force =    -0.00715065   -0.00312431    0.00173653
     atom  38 type  1   force =     0.00216892   -0.00214991    0.00333049
     atom  39 type  1   force =    -0.00216112    0.00215261    0.00332862
     atom  40 type  1   force =     0.00266498    0.00079115   -0.00146494
     atom  41 type  1   force =     0.00078766    0.00267203   -0.00146779
     atom  42 type  1   force =    -0.00078522   -0.00266590   -0.00146503
     atom  43 type  1   force =    -0.00266119   -0.00078932   -0.00146290
     atom  44 type  1   force =     0.00007978   -0.00006575    0.00663352
     atom  45 type  1   force =    -0.00007043    0.00007251    0.00663811
     atom  46 type  1   force =     0.00329647    0.00306636    0.00844367
     atom  47 type  1   force =     0.00306783    0.00331266    0.00843747
     atom  48 type  1   force =    -0.00307227   -0.00331453    0.00843524
     atom  49 type  1   force =    -0.00329995   -0.00306678    0.00843574
     atom  50 type  1   force =    -0.00062814    0.00018436    0.00071872
     atom  51 type  1   force =     0.00018895   -0.00063388    0.00072068
     atom  52 type  1   force =    -0.00018560    0.00062778    0.00072565
     atom  53 type  1   force =     0.00061675   -0.00018833    0.00072126
     atom  54 type  1   force =    -0.00390282    0.00254969   -0.00710779
     atom  55 type  1   force =     0.00253809   -0.00389245   -0.00710751
     atom  56 type  1   force =    -0.00254117    0.00389263   -0.00709818
     atom  57 type  1   force =     0.00390171   -0.00255031   -0.00710245
     atom  58 type  1   force =    -0.00086440   -0.00086695   -0.00456254
     atom  59 type  1   force =     0.00086782    0.00086556   -0.00455907
     atom  60 type  1   force =     0.00249107   -0.00130324    0.00198337
     atom  61 type  1   force =    -0.00129719    0.00249896    0.00198671
     atom  62 type  1   force =     0.00129877   -0.00249243    0.00198250
     atom  63 type  1   force =    -0.00248976    0.00130209    0.00197718
     atom  64 type  1   force =     0.00264075    0.00262901   -0.00317188
     atom  65 type  1   force =    -0.00263542   -0.00262872   -0.00316866
     atom  66 type  1   force =     0.00619353   -0.00710940   -0.00524349
     atom  67 type  1   force =    -0.00709337    0.00619797   -0.00525006
     atom  68 type  1   force =     0.00709794   -0.00619946   -0.00524579
     atom  69 type  1   force =    -0.00619462    0.00711189   -0.00524122
     atom  70 type  1   force =    -0.00573185   -0.00394335   -0.00345562
     atom  71 type  1   force =    -0.00396241   -0.00571288   -0.00345387
     atom  72 type  1   force =     0.00396024    0.00571305   -0.00345194
     atom  73 type  1   force =     0.00573354    0.00394804   -0.00344731
     atom  74 type  1   force =     0.00042276    0.00041747   -0.00961768
     atom  75 type  1   force =    -0.00041356   -0.00041926   -0.00961759
     atom  76 type  1   force =    -0.00362847   -0.00361992   -0.00041261
     atom  77 type  1   force =     0.00362512    0.00361720   -0.00041062
     atom  78 type  1   force =     0.00000037   -0.00000212   -0.00148227
     atom  79 type  1   force =     0.00009768    0.00193636   -0.00187353
     atom  80 type  1   force =     0.00195107    0.00009542   -0.00187806
     atom  81 type  1   force =    -0.00195335   -0.00010067   -0.00187750
     atom  82 type  1   force =    -0.00009393   -0.00194304   -0.00187376
     atom  83 type  1   force =     0.00317770   -0.00317270   -0.00315771
     atom  84 type  1   force =    -0.00317704    0.00316861   -0.00315704
     atom  85 type  1   force =     0.00172573   -0.00172581    0.00818740
     atom  86 type  1   force =    -0.00172819    0.00173184    0.00819128
     atom  87 type  1   force =     0.00404732   -0.00750275    0.01071454
     atom  88 type  1   force =    -0.00752483    0.00404221    0.01071183
     atom  89 type  1   force =     0.00752046   -0.00404822    0.01071311
     atom  90 type  1   force =    -0.00405435    0.00750721    0.01072024
     atom  91 type  1   force =     0.00548829    0.00217459    0.01062022
     atom  92 type  1   force =     0.00216881    0.00550983    0.01060962
     atom  93 type  1   force =    -0.00217507   -0.00550492    0.01061451
     atom  94 type  1   force =    -0.00549234   -0.00217760    0.01061924
     atom  95 type  1   force =     0.00233339   -0.00232558    0.00935659
     atom  96 type  1   force =    -0.00232872    0.00232937    0.00935572
     atom  97 type  1   force =     0.00409202    0.00284471    0.00327709
     atom  98 type  1   force =     0.00284054    0.00410151    0.00327008
     atom  99 type  1   force =    -0.00283473   -0.00409233    0.00327466
     atom 100 type  1   force =    -0.00408806   -0.00284447    0.00327820
     atom 101 type  1   force =     0.00155049   -0.00153663    0.00894491
     atom 102 type  1   force =    -0.00154316    0.00154989    0.00894498
     atom 103 type  1   force =     0.00192987    0.00288738   -0.00131712
     atom 104 type  1   force =     0.00290677    0.00193518   -0.00134239
     atom 105 type  1   force =    -0.00290930   -0.00193682   -0.00134703
     atom 106 type  1   force =    -0.00193420   -0.00288982   -0.00132273
     atom 107 type  1   force =    -0.00083272   -0.00189020   -0.00564107
     atom 108 type  1   force =    -0.00189019   -0.00084388   -0.00565213
     atom 109 type  1   force =     0.00189000    0.00083458   -0.00564749
     atom 110 type  1   force =     0.00082281    0.00188796   -0.00564039
     atom 111 type  1   force =    -0.00091364    0.00333634   -0.01621315
     atom 112 type  1   force =     0.00332428   -0.00090490   -0.01619779
     atom 113 type  1   force =    -0.00332990    0.00090001   -0.01618940
     atom 114 type  1   force =     0.00091171   -0.00334046   -0.01621017

     Total force =     0.085641     Total SCF correction =     0.001664

     number of scf cycles    =   5
     number of bfgs steps    =   4

     energy old              =   -1090.2556348782 Ry
     energy new              =   -1090.2708556412 Ry

     CASE: energy_new < energy_old

     new trust radius        =       0.1742167710 bohr
     new conv_thr            =       0.0000010000 Ry


ATOMIC_POSITIONS (bohr)
Si       5.075013103   5.075099869  -0.167391022
Si      20.586576377  20.586516109  -0.167387285
Si      20.622497140  10.344781626   0.193023333
Si      10.344889847  20.622359699   0.192965789
Si      15.316710443   5.039254355   0.192976429
Si       5.039124478  15.316857055   0.193019762
Si      15.418890025  15.418959748   0.276260820
Si      10.242704124  10.242660077   0.276271606
Si       9.326030744   0.061899986   1.036429709
Si       0.062299808   9.325945469   1.036475199
Si      25.599335763  16.335687698   1.036462959
Si      16.335562752  25.599729126   1.036430025
Si      19.588814012   0.413532129   1.416026063
Si       0.413995615  19.588767083   1.416146689
Si      25.247640364   6.072853708   1.416157911
Si       6.072841963  25.248006641   1.416020783
Si       2.675005581   2.674994368   2.579271481
Si      22.986651083  22.986663330   2.579197780
Si       7.591791578   7.591741780   2.698094902
Si      18.069795505  18.069874334   2.698083542
Si      12.830798720  12.830823031   2.735983217
Si      12.822423909   2.336295636   2.721149850
Si       2.336093442  12.822445156   2.721133627
Si      23.325537006  12.839204615   2.721125251
Si      12.839181806  23.325313301   2.721132162
Si      18.066713185   7.594852625   2.759854936
Si       7.594893380  18.066775946   2.759849956
Si      22.947131902   2.714402132   2.818848799
Si       2.714514940  22.947194030   2.818862827
Si      25.168404788  19.561089660   4.005369393
Si      19.561122613  25.168735444   4.005445371
Si       6.100487700   0.492797936   4.005459378
Si       0.493148863   6.100524147   4.005367858
Si      25.538173020   9.307405773   4.393631664
Si       9.307484798  25.538497050   4.393678955
Si      16.354165785   0.123131447   4.393680303
Si       0.123507002  16.354246226   4.393621510
Si      15.420152517  10.241412519   5.171727706
Si      10.241438820  15.420222071   5.171725627
Si      20.625018675  15.314915701   5.243130564
Si      15.314757237  20.624888476   5.243190122
Si      10.346836519   5.036718766   5.243187587
Si       5.036587116  10.346725027   5.243134941
Si      20.589858675   5.071807535   5.604654232
Si       5.071756059  20.589781234   5.604661334
Si       7.715244591   2.350302471   7.601988928
Si       2.350258718   7.715213713   7.602012394
Si      23.311361849  17.946405840   7.602031435
Si      17.946356954  23.311299336   7.602005599
Si      17.926526649  12.831807507   7.724607295
Si      12.831784006  17.926498625   7.724608753
Si      12.829799703   7.735131207   7.724603393
Si       7.735098562  12.829836181   7.724604192
Si      23.311615984   7.716918310   7.850060656
Si       7.716987775  23.311544258   7.850058215
Si      17.944650884   2.350054782   7.850084604
Si       2.350010755  17.944692571   7.850065956
Si       5.074335563   5.074409891   9.848750273
Si      20.587266294  20.587195063   9.848758685
Si      20.623293470  10.346965466  10.208521826
Si      10.347099366  20.623163568  10.208465026
Si      15.314498358   5.038445540  10.208462783
Si       5.038326733  15.314664152  10.208531992
Si      15.418336972  15.418391486  10.284028970
Si      10.243255716  10.243236859  10.284034769
Si       9.307074360   0.118129648  11.059915102
Si       0.118489282   9.307014323  11.059975943
Si      25.543142263  16.354608847  11.059965911
Si      16.354519437  25.543474286  11.059919930
Si      19.561653114   0.485713911  11.442678297
Si       0.486154426  19.561644538  11.442764809
Si      25.175501751   6.099976535  11.442775474
Si       6.099996077  25.175809022  11.442666591
Si       2.704187934   2.704130225  12.625249096
Si      22.957485751  22.957533627  12.625174509
Si       7.596614729   7.596594025  12.701331526
Si      18.064983935  18.065026141  12.701326042
Si      12.830801972  12.830823036  12.726210040
Si      12.835035524   2.344552224  12.736854872
Si       2.344366619  12.835057588  12.736867870
Si      23.317261981  12.826583765  12.736858436
Si      12.826563690  23.317051939  12.736851991
Si      18.066168851   7.595366515  12.763132659
Si       7.595431264  18.066266699  12.763130053
Si      22.971373406   2.690191464  12.862146529
Si       2.690257795  22.971417696  12.862155057
Si      25.207993491  19.576807512  14.024146742
Si      19.576823929  25.208333453  14.024248753
Si       6.084792280   0.453198269  14.024267724
Si       0.453581279   6.084805408  14.024148732
Si      25.573765109   9.322932502  14.404433106
Si       9.323024906  25.574097462  14.404500426
Si      16.338611178   0.087523723  14.404499453
Si       0.087931836  16.338719544  14.404428106
Si      15.417636709  10.243931131  15.164027038
Si      10.243957651  15.417699526  15.164019690
Si      20.619997803  15.313575013  15.247759940
Si      15.313459446  20.619850610  15.247798882
Si      10.348135484   5.041753017  15.247788962
Si       5.041616020  10.348063372  15.247765594
Si      20.586647015   5.075024642  15.611564559
Si       5.074967032  20.586571010  15.611570523
Si       7.724287064   2.342089160  17.618381260
Si       2.342005504   7.724271762  17.618380716
Si      23.319604215  17.937356911  17.618405014
Si      17.937312555  23.319521719  17.618396244
Si      17.921892784  12.833346911  17.736088745
Si      12.833328533  17.921877520  17.736090212
Si      12.828262770   7.739753815  17.736086795
Si       7.739740125  12.828291873  17.736091193
Si      23.317358784   7.710314938  17.870162355
Si       7.710359958  23.317275719  17.870152686
Si      17.951280865   2.344337146  17.870174920
Si       2.344267828  17.951317775  17.870173502



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.006397

     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.006311

     negative rho (up, down):  0.775E-02 0.000E+00

     total cpu time spent up to now is  23525.52 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  5.0

     negative rho (up, down):  0.814E-02 0.000E+00

     total cpu time spent up to now is  24251.03 secs

     total energy              = -1090.27682815 Ry
     Harris-Foulkes estimate   = -1090.27720907 Ry
     estimated scf accuracy    <     0.00163367 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.58E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.842E-02 0.000E+00

     total cpu time spent up to now is  24719.45 secs

     total energy              = -1090.27686805 Ry
     Harris-Foulkes estimate   = -1090.27695789 Ry
     estimated scf accuracy    <     0.00027265 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  5.98E-08,  avg # of iterations =  3.0

     negative rho (up, down):  0.835E-02 0.000E+00

     total cpu time spent up to now is  25243.98 secs

     total energy              = -1090.27692809 Ry
     Harris-Foulkes estimate   = -1090.27692940 Ry
     estimated scf accuracy    <     0.00001245 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.73E-09,  avg # of iterations =  3.0

     negative rho (up, down):  0.825E-02 0.000E+00

     total cpu time spent up to now is  25796.99 secs

     total energy              = -1090.27693079 Ry
     Harris-Foulkes estimate   = -1090.27693165 Ry
     estimated scf accuracy    <     0.00000655 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.44E-09,  avg # of iterations =  2.0

     negative rho (up, down):  0.805E-02 0.000E+00

     total cpu time spent up to now is  26256.08 secs

     total energy              = -1090.27693110 Ry
     Harris-Foulkes estimate   = -1090.27693119 Ry
     estimated scf accuracy    <     0.00000282 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  6.20E-10,  avg # of iterations =  2.0

     negative rho (up, down):  0.776E-02 0.000E+00

     total cpu time spent up to now is  26706.23 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 48702 PWs)   bands (ev):

   -11.7287 -11.4589 -11.4585 -11.2161 -10.9162 -10.8727 -10.7118 -10.5813
   -10.5798 -10.5277 -10.5206 -10.5199 -10.3142 -10.2006 -10.2003 -10.1872
   -10.0767 -10.0763 -10.0524 -10.0439  -9.9553  -9.8401  -9.8398  -9.7028
    -9.6869  -9.5858  -9.3709  -9.3690  -9.3610  -9.2086  -9.2067  -9.1700
    -9.1574  -9.0588  -9.0002  -8.9967  -8.9957  -8.9471  -8.8991  -8.8964
    -8.8041  -8.4987  -8.4815  -8.4797  -8.4379  -8.4339  -8.3569  -8.3307
    -8.1452  -8.0001  -7.8307  -7.8282  -7.7874  -7.7729  -7.6249  -7.6204
    -7.5726  -7.5688  -7.4980  -7.4966  -7.4795  -7.3164  -7.2169  -7.2138
    -6.7836  -6.7821  -6.7772  -6.6876  -6.5978  -6.5797  -6.4523  -6.4435
    -6.4399  -6.3725  -6.3333  -6.2724  -6.2598  -6.2538  -6.2482  -6.2212
    -6.2141  -6.1481  -6.0167  -5.9305  -5.8157  -5.7894  -5.7739  -5.7297
    -5.6680  -5.6604  -5.4563  -5.4524  -5.2739  -5.2735  -5.1220  -4.9616
    -4.9382  -4.9329  -4.8995  -4.7556  -4.7008  -4.6106  -4.1881  -4.1662
    -4.1606  -4.1533  -4.0675  -4.0625  -4.0515  -4.0487  -3.9671  -3.8720
    -3.8581  -3.8046  -3.8034  -3.7524  -3.7498  -3.7414  -3.7085  -3.7051
    -3.6916  -3.6715  -3.5410  -3.3919  -3.3354  -3.3222  -3.2880  -3.2795
    -3.2773  -3.2723  -3.1944  -3.1941  -3.1810  -3.1510  -3.1438  -3.1198
    -3.0854  -3.0719  -3.0195  -3.0112  -2.9924  -2.9798  -2.9756  -2.9400
    -2.9266  -2.7133  -2.6392  -2.6318  -2.6276  -2.6254  -2.5891  -2.5721
    -2.5660  -2.5170  -2.4880  -2.4844  -2.3804  -2.3065  -2.2984  -2.2835
    -2.2790  -2.2754  -2.2650  -2.2394  -2.2336  -2.2309  -2.1493  -2.1171
    -2.1123  -2.0891  -2.0813  -1.9909  -1.9635  -1.9602  -1.9165  -1.9109
    -1.8865  -1.8159  -1.7528  -1.7370  -1.7073  -1.7054  -1.6327  -1.6291
    -1.5810  -1.5550  -1.5297  -1.4977  -1.4973  -1.4862  -1.4822  -1.4029
    -1.3937  -1.3813  -1.3756  -1.3264  -1.2924  -1.2613  -1.2604  -1.2510
    -1.1558  -1.0471  -1.0365  -1.0314  -1.0296  -1.0176  -0.9166  -0.9131
    -0.9070  -0.8016  -0.7518  -0.7431  -0.4229  -0.3956  -0.3934  -0.3019
    -0.2921  -0.2432  -0.2338  -0.1694  -0.1665  -0.1652  -0.1196  -0.0456
     0.0686   0.1387   0.1431   0.1556   0.1880   0.1958   0.1970   0.1993
     0.3037   0.3494   0.4051   0.4077   0.5215   0.5246   0.7334   0.7445
     0.7459   0.7507   0.7689   0.7722   0.7814   0.9132   0.9392   0.9441
     1.3355   1.3499   1.3593   1.4711   1.4726   1.6773   1.7034   1.8653
     1.8666   1.8910   1.8973   2.0416   2.1739   2.2234   2.2510   2.2528
     2.2614   2.2820   2.3347   2.3352   2.3401   2.3611   2.4082   2.4154
     2.4658   2.4776

     the Fermi energy is     0.1555 ev

!    total energy              = -1090.27693129 Ry
     Harris-Foulkes estimate   = -1090.27693128 Ry
     estimated scf accuracy    <     0.00000050 Ry

     The total energy is the sum of the following terms:

     one-electron contribution = -5526.75975543 Ry
     hartree contribution      =  2871.11085433 Ry
     xc contribution           =  -487.14465747 Ry
     ewald contribution        =  2052.52095553 Ry
     smearing contrib. (-TS)   =    -0.00432825 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.776E-02 0.000E+00
     atom   1 type  1   force =    -0.00197579   -0.00197254   -0.00237239
     atom   2 type  1   force =     0.00197665    0.00197491   -0.00236931
     atom   3 type  1   force =     0.00343186   -0.00025391    0.00363749
     atom   4 type  1   force =    -0.00025332    0.00343570    0.00364302
     atom   5 type  1   force =     0.00025667   -0.00343199    0.00363989
     atom   6 type  1   force =    -0.00343187    0.00025267    0.00363663
     atom   7 type  1   force =     0.00187504    0.00186387    0.00247555
     atom   8 type  1   force =    -0.00187298   -0.00186476    0.00247637
     atom   9 type  1   force =     0.00369641   -0.00723702   -0.00086714
     atom  10 type  1   force =    -0.00721654    0.00369933   -0.00085727
     atom  11 type  1   force =     0.00721980   -0.00370281   -0.00085521
     atom  12 type  1   force =    -0.00369515    0.00723874   -0.00086466
     atom  13 type  1   force =    -0.00333169   -0.00319639   -0.00067422
     atom  14 type  1   force =    -0.00319194   -0.00331526   -0.00066346
     atom  15 type  1   force =     0.00318568    0.00331984   -0.00066457
     atom  16 type  1   force =     0.00333196    0.00319761   -0.00067171
     atom  17 type  1   force =     0.00020263    0.00020058   -0.00535632
     atom  18 type  1   force =    -0.00019650   -0.00019666   -0.00535958
     atom  19 type  1   force =    -0.00253160   -0.00252505   -0.00143599
     atom  20 type  1   force =     0.00253070    0.00252414   -0.00143536
     atom  21 type  1   force =     0.00000073   -0.00000057   -0.00328084
     atom  22 type  1   force =    -0.00031489    0.00123695   -0.00152396
     atom  23 type  1   force =     0.00125005   -0.00031693   -0.00152616
     atom  24 type  1   force =    -0.00125036    0.00031420   -0.00152508
     atom  25 type  1   force =     0.00031884   -0.00124147   -0.00152515
     atom  26 type  1   force =     0.00347442   -0.00347256   -0.00289036
     atom  27 type  1   force =    -0.00347297    0.00347140   -0.00289065
     atom  28 type  1   force =    -0.00334655    0.00335234    0.00109844
     atom  29 type  1   force =     0.00334212   -0.00334676    0.00109668
     atom  30 type  1   force =    -0.00092728   -0.00495661    0.00041176
     atom  31 type  1   force =    -0.00496967   -0.00094100    0.00041079
     atom  32 type  1   force =     0.00496673    0.00093786    0.00041305
     atom  33 type  1   force =     0.00092446    0.00495736    0.00041492
     atom  34 type  1   force =     0.00575129    0.00239893    0.00105944
     atom  35 type  1   force =     0.00239560    0.00576689    0.00106174
     atom  36 type  1   force =    -0.00239828   -0.00576431    0.00106441
     atom  37 type  1   force =    -0.00575431   -0.00240157    0.00105954
     atom  38 type  1   force =     0.00184679   -0.00183461    0.00162093
     atom  39 type  1   force =    -0.00184314    0.00183478    0.00161986
     atom  40 type  1   force =     0.00250727    0.00071228   -0.00045758
     atom  41 type  1   force =     0.00071151    0.00251038   -0.00045992
     atom  42 type  1   force =    -0.00070903   -0.00250663   -0.00045805
     atom  43 type  1   force =    -0.00250609   -0.00071326   -0.00045607
     atom  44 type  1   force =     0.00052667   -0.00051748    0.00590049
     atom  45 type  1   force =    -0.00052233    0.00052158    0.00590222
     atom  46 type  1   force =     0.00210803    0.00088214    0.00545959
     atom  47 type  1   force =     0.00088308    0.00211740    0.00545517
     atom  48 type  1   force =    -0.00088398   -0.00212026    0.00545442
     atom  49 type  1   force =    -0.00211035   -0.00088234    0.00545658
     atom  50 type  1   force =     0.00048263    0.00012652    0.00054998
     atom  51 type  1   force =     0.00012896    0.00047680    0.00055082
     atom  52 type  1   force =    -0.00012704   -0.00047959    0.00055354
     atom  53 type  1   force =    -0.00048788   -0.00012957    0.00055068
     atom  54 type  1   force =    -0.00129843    0.00182044   -0.00467002
     atom  55 type  1   force =     0.00181443   -0.00129249   -0.00467082
     atom  56 type  1   force =    -0.00181529    0.00129426   -0.00466713
     atom  57 type  1   force =     0.00129761   -0.00182142   -0.00466809
     atom  58 type  1   force =    -0.00101054   -0.00100848   -0.00455689
     atom  59 type  1   force =     0.00101133    0.00100924   -0.00455451
     atom  60 type  1   force =     0.00242507   -0.00090278    0.00089638
     atom  61 type  1   force =    -0.00089720    0.00242885    0.00090055
     atom  62 type  1   force =     0.00089859   -0.00242388    0.00089909
     atom  63 type  1   force =    -0.00242601    0.00090074    0.00089432
     atom  64 type  1   force =     0.00219905    0.00219051   -0.00158199
     atom  65 type  1   force =    -0.00219673   -0.00219065   -0.00158019
     atom  66 type  1   force =     0.00415976   -0.00620252   -0.00278787
     atom  67 type  1   force =    -0.00618430    0.00416156   -0.00278856
     atom  68 type  1   force =     0.00618711   -0.00416527   -0.00278633
     atom  69 type  1   force =    -0.00416082    0.00620381   -0.00278841
     atom  70 type  1   force =    -0.00455688   -0.00027672   -0.00176712
     atom  71 type  1   force =    -0.00028734   -0.00454526   -0.00176439
     atom  72 type  1   force =     0.00028406    0.00454679   -0.00176304
     atom  73 type  1   force =     0.00455920    0.00027824   -0.00176306
     atom  74 type  1   force =     0.00151551    0.00151325   -0.00461502
     atom  75 type  1   force =    -0.00150994   -0.00151248   -0.00461749
     atom  76 type  1   force =    -0.00347949   -0.00347464   -0.00038621
     atom  77 type  1   force =     0.00347864    0.00347306   -0.00038444
     atom  78 type  1   force =     0.00000137   -0.00000134   -0.00085113
     atom  79 type  1   force =     0.00028857   -0.00005808   -0.00121675
     atom  80 type  1   force =    -0.00004709    0.00028669   -0.00122014
     atom  81 type  1   force =     0.00004560   -0.00028920   -0.00121951
     atom  82 type  1   force =    -0.00028569    0.00005432   -0.00121723
     atom  83 type  1   force =     0.00314281   -0.00313907   -0.00192375
     atom  84 type  1   force =    -0.00314171    0.00313676   -0.00192390
     atom  85 type  1   force =     0.00027737   -0.00028112    0.00401050
     atom  86 type  1   force =    -0.00028106    0.00028446    0.00401295
     atom  87 type  1   force =     0.00113654   -0.00509994    0.00543344
     atom  88 type  1   force =    -0.00511123    0.00113534    0.00543542
     atom  89 type  1   force =     0.00510855   -0.00113920    0.00543742
     atom  90 type  1   force =    -0.00114172    0.00510125    0.00543696
     atom  91 type  1   force =     0.00549894    0.00207180    0.00570675
     atom  92 type  1   force =     0.00207007    0.00552193    0.00570443
     atom  93 type  1   force =    -0.00207148   -0.00551911    0.00570843
     atom  94 type  1   force =    -0.00550254   -0.00207259    0.00570560
     atom  95 type  1   force =     0.00197685   -0.00196970    0.00456155
     atom  96 type  1   force =    -0.00197382    0.00197075    0.00456115
     atom  97 type  1   force =     0.00347130    0.00183698    0.00174953
     atom  98 type  1   force =     0.00183558    0.00347620    0.00174492
     atom  99 type  1   force =    -0.00183165   -0.00347105    0.00174891
     atom 100 type  1   force =    -0.00347036   -0.00183734    0.00175024
     atom 101 type  1   force =     0.00161019   -0.00160330    0.00643824
     atom 102 type  1   force =    -0.00160760    0.00161096    0.00643841
     atom 103 type  1   force =     0.00134269    0.00059998    0.00113360
     atom 104 type  1   force =     0.00061022    0.00134707    0.00112105
     atom 105 type  1   force =    -0.00061153   -0.00134812    0.00111845
     atom 106 type  1   force =    -0.00134537   -0.00060102    0.00113103
     atom 107 type  1   force =     0.00037931   -0.00106145   -0.00270846
     atom 108 type  1   force =    -0.00106045    0.00036937   -0.00271423
     atom 109 type  1   force =     0.00106127   -0.00037539   -0.00271116
     atom 110 type  1   force =    -0.00038319    0.00105856   -0.00270848
     atom 111 type  1   force =     0.00079962    0.00201572   -0.00883771
     atom 112 type  1   force =     0.00200862    0.00080535   -0.00883292
     atom 113 type  1   force =    -0.00201048   -0.00080686   -0.00882981
     atom 114 type  1   force =    -0.00080094   -0.00201706   -0.00883551

     Total force =     0.055669     Total SCF correction =     0.001337

     number of scf cycles    =   6
     number of bfgs steps    =   5

     energy old              =   -1090.2708556412 Ry
     energy new              =   -1090.2769312939 Ry

     CASE: energy_new < energy_old

     new trust radius        =       0.1241773558 bohr
     new conv_thr            =       0.0000008838 Ry


ATOMIC_POSITIONS (bohr)
Si       5.072328888   5.072418336  -0.174346537
Si      20.589260554  20.589198527  -0.174336678
Si      20.627281681  10.344043388   0.196206687
Si      10.344149723  20.627154345   0.196161153
Si      15.317459592   5.034464980   0.196165225
Si       5.034338963  15.317592788   0.196201660
Si      15.423101144  15.423144975   0.277194610
Si      10.238497841  10.238472646   0.277206006
Si       9.334675856   0.047782117   1.031300389
Si       0.048215498   9.334600444   1.031365392
Si      25.613426037  16.327026499   1.031355867
Si      16.326920962  25.613851225   1.031305879
Si      19.580560517   0.404470007   1.409342941
Si       0.404932835  19.580547932   1.409485133
Si      25.256688321   6.081082569   1.409492610
Si       6.081097542  25.257071155   1.409342470
Si       2.673622460   2.673601152   2.563352172
Si      22.988049549  22.988065517   2.563275233
Si       7.587158477   7.587122169   2.694297495
Si      18.074427275  18.074492102   2.694287011
Si      12.830800409  12.830820804   2.728644332
Si      12.821774985   2.339806314   2.717919017
Si       2.339635789  12.821790379   2.717899605
Si      23.321993081  12.839851651   2.717893944
Si      12.839838474  23.321795042   2.717899947
Si      18.073315643   7.588255209   2.754126039
Si       7.588293851  18.073370205   2.754120328
Si      22.942245670   2.719299015   2.825920555
Si       2.719391331  22.942309050   2.825929818
Si      25.170776631  19.550304467   4.009250009
Si      19.550307627  25.171069631   4.009322767
Si       6.111294451   0.490457252   4.009339071
Si       0.490772078   6.111312358   4.009255358
Si      25.550772931   9.314529266   4.397056347
Si       9.314598905  25.551123355   4.397107227
Si      16.347046141   0.110511113   4.397114033
Si       0.110898291  16.347116540   4.397046565
Si      15.424395588  10.237196220   5.175777622
Si      10.237203446  15.424437165   5.175773276
Si      20.628096724  15.316635124   5.243292922
Si      15.316480234  20.627972863   5.243345802
Si      10.345117881   5.033640286   5.243346929
Si       5.033510153  10.345002540   5.243300152
Si      20.589644432   5.072036233   5.616512575
Si       5.071976163  20.589558254   5.616523110
Si       7.720074999   2.355189753   7.613185161
Si       2.355149440   7.720065055   7.613197994
Si      23.306470019  17.941549239   7.613215733
Si      17.941522640  23.306416106   7.613194363
Si      17.928966557  12.832047533   7.725822095
Si      12.832030240  17.928922294   7.725824824
Si      12.829558671   7.732703935   7.725825596
Si       7.732650520  12.829588508   7.725820432
Si      23.305915380   7.721153071   7.840702314
Si       7.721208311  23.305861533   7.840697252
Si      17.940429516   2.355746314   7.840730975
Si       2.355709894  17.940456440   7.840711225
Si       5.073697832   5.073774551   9.839562485
Si      20.587903711  20.587827749   9.839575699
Si      20.626194586  10.344874833  10.209260173
Si      10.345015348  20.626071405  10.209213394
Si      15.316587692   5.035544594  10.209207875
Si       5.035424222  15.316751389  10.209266153
Si      15.423282522  15.423316076  10.280118181
Si      10.238316888  10.238311028  10.280126824
Si       9.317931666   0.104674551  11.052761937
Si       0.105064173   9.317877966  11.052820984
Si      25.556573269  16.343738765  11.052814587
Si      16.343662199  25.556933140  11.052765682
Si      19.551833529   0.481045712  11.435770660
Si       0.481454011  19.551848406  11.435861625
Si      25.180193130   6.109773957  11.435874812
Si       6.109818895  25.180482707  11.435767431
Si       2.705393406   2.705327732  12.610890274
Si      22.956293613  22.956340126  12.610815447
Si       7.589975754   7.589966181  12.699863290
Si      18.071621046  18.071651043  12.699860681
Si      12.830804605  12.830818749  12.724265683
Si      12.835611486   2.345395784  12.734217833
Si       2.345238512  12.835627913  12.734224064
Si      23.316387139  12.826004737  12.734216144
Si      12.825993558  23.316202332  12.734215039
Si      18.072123540   7.589419567  12.759489456
Si       7.589478226  18.072207883  12.759486304
Si      22.973870871   2.687685879  12.874994676
Si       2.687753899  22.973932617  12.875008701
Si      25.214321522  19.565529765  14.039236384
Si      19.565522934  25.214652218  14.039338127
Si       6.096087158   0.446871902  14.039361124
Si       0.447242752   6.096087108  14.039245461
Si      25.585801610   9.329232721  14.417751231
Si       9.329316788  25.586176221  14.417811035
Si      16.332315436   0.075452868  14.417818481
Si       0.075884984  16.332418152  14.417744068
Si      15.422110975  10.239472263  15.174437414
Si      10.239488817  15.422158469  15.174429249
Si      20.624926929  15.317640207  15.252834308
Si      15.317526438  20.624790438  15.252863382
Si      10.344075500   5.036821268  15.252860991
Si       5.036687521  10.343995288  15.252841358
Si      20.588469640   5.073212363  15.624987362
Si       5.073147219  20.588396560  15.624992504
Si       7.727027844   2.345917126  17.623297562
Si       2.345856752   7.727022040  17.623268100
Si      23.315753469  17.934604397  17.623286993
Si      17.934566663  23.315695439  17.623306575
Si      17.924382406  12.831138456  17.734162870
Si      12.831122949  17.924343816  17.734151869
Si      12.830470401   7.737278339  17.734154494
Si       7.737245872  12.830493177  17.734164959
Si      23.316123920   7.715466928  17.855481343
Si       7.715496230  23.316057984  17.855482608
Si      17.946140611   2.345556733  17.855510706
Si       2.345500519  17.946161392  17.855495317



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.006311

     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.006261

     negative rho (up, down):  0.773E-02 0.000E+00

     total cpu time spent up to now is  27339.66 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     negative rho (up, down):  0.778E-02 0.000E+00

     total cpu time spent up to now is  28015.06 secs

     total energy              = -1090.28195689 Ry
     Harris-Foulkes estimate   = -1090.28232736 Ry
     estimated scf accuracy    <     0.00182336 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.00E-07,  avg # of iterations =  2.0

     negative rho (up, down):  0.778E-02 0.000E+00

     total cpu time spent up to now is  28476.21 secs

     total energy              = -1090.28210808 Ry
     Harris-Foulkes estimate   = -1090.28213072 Ry
     estimated scf accuracy    <     0.00011194 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.45E-08,  avg # of iterations =  3.0

     negative rho (up, down):  0.775E-02 0.000E+00

     total cpu time spent up to now is  29022.52 secs

     total energy              = -1090.28213432 Ry
     Harris-Foulkes estimate   = -1090.28213563 Ry
     estimated scf accuracy    <     0.00001015 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-09,  avg # of iterations =  3.0

     negative rho (up, down):  0.774E-02 0.000E+00

     total cpu time spent up to now is  29505.03 secs

     total energy              = -1090.28213550 Ry
     Harris-Foulkes estimate   = -1090.28213574 Ry
     estimated scf accuracy    <     0.00000183 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  4.02E-10,  avg # of iterations =  3.0

     negative rho (up, down):  0.770E-02 0.000E+00

     total cpu time spent up to now is  30017.06 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 48702 PWs)   bands (ev):

   -11.7257 -11.4578 -11.4575 -11.2138 -10.9053 -10.8714 -10.7004 -10.5777
   -10.5760 -10.5328 -10.5093 -10.5083 -10.2997 -10.2119 -10.2110 -10.1839
   -10.0695 -10.0688 -10.0451 -10.0394  -9.9530  -9.8357  -9.8350  -9.7078
    -9.6941  -9.5755  -9.3672  -9.3661  -9.3514  -9.1986  -9.1966  -9.1641
    -9.1405  -9.0688  -8.9942  -8.9928  -8.9821  -8.9332  -8.9024  -8.9001
    -8.7997  -8.4931  -8.4735  -8.4732  -8.4236  -8.4218  -8.3523  -8.3323
    -8.1289  -7.9952  -7.8294  -7.8293  -7.7755  -7.7685  -7.6253  -7.6194
    -7.5690  -7.5687  -7.4948  -7.4911  -7.4786  -7.3156  -7.2145  -7.2125
    -6.7875  -6.7860  -6.7813  -6.6880  -6.5954  -6.5817  -6.4526  -6.4325
    -6.4318  -6.3705  -6.3242  -6.2671  -6.2596  -6.2591  -6.2515  -6.2123
    -6.2098  -6.1418  -6.0166  -5.9268  -5.8192  -5.7823  -5.7793  -5.7225
    -5.6654  -5.6631  -5.4565  -5.4529  -5.2721  -5.2709  -5.1233  -4.9606
    -4.9357  -4.9322  -4.9026  -4.7616  -4.6968  -4.6084  -4.1976  -4.1594
    -4.1581  -4.1548  -4.0585  -4.0563  -4.0478  -4.0437  -3.9610  -3.8732
    -3.8624  -3.8022  -3.8007  -3.7460  -3.7440  -3.7346  -3.7088  -3.7069
    -3.6886  -3.6724  -3.5408  -3.3934  -3.3291  -3.3221  -3.2790  -3.2742
    -3.2682  -3.2637  -3.1980  -3.1970  -3.1893  -3.1561  -3.1505  -3.1158
    -3.0866  -3.0637  -3.0163  -3.0123  -2.9944  -2.9777  -2.9762  -2.9393
    -2.9340  -2.7141  -2.6440  -2.6337  -2.6332  -2.6306  -2.5931  -2.5638
    -2.5628  -2.5203  -2.4885  -2.4872  -2.3789  -2.2995  -2.2951  -2.2768
    -2.2714  -2.2682  -2.2616  -2.2423  -2.2280  -2.2251  -2.1446  -2.1092
    -2.1064  -2.0861  -2.0850  -1.9869  -1.9529  -1.9527  -1.9160  -1.9038
    -1.8755  -1.8199  -1.7449  -1.7284  -1.7133  -1.7113  -1.6215  -1.6213
    -1.5853  -1.5610  -1.5286  -1.4976  -1.4960  -1.4828  -1.4823  -1.4000
    -1.3932  -1.3806  -1.3781  -1.3267  -1.2942  -1.2685  -1.2570  -1.2537
    -1.1522  -1.0392  -1.0350  -1.0239  -1.0229  -1.0223  -0.9123  -0.9113
    -0.9108  -0.8072  -0.7575  -0.7420  -0.4271  -0.4041  -0.4016  -0.3082
    -0.2920  -0.2467  -0.2365  -0.1787  -0.1723  -0.1687  -0.1217  -0.0504
     0.0695   0.1356   0.1396   0.1500   0.1857   0.1944   0.1952   0.1955
     0.2926   0.3413   0.3930   0.3958   0.5112   0.5184   0.7194   0.7294
     0.7324   0.7422   0.7563   0.7681   0.7728   0.8990   0.9367   0.9389
     1.3352   1.3489   1.3558   1.4726   1.4745   1.6790   1.6962   1.8649
     1.8662   1.8898   1.8928   2.0471   2.1755   2.2262   2.2479   2.2493
     2.2579   2.2846   2.3350   2.3394   2.3399   2.3560   2.4103   2.4163
     2.4737   2.4761

     the Fermi energy is     0.1517 ev

!    total energy              = -1090.28213580 Ry
     Harris-Foulkes estimate   = -1090.28213586 Ry
     estimated scf accuracy    <     0.00000016 Ry

     The total energy is the sum of the following terms:

     one-electron contribution = -5521.32914863 Ry
     hartree contribution      =  2868.41663358 Ry
     xc contribution           =  -487.07283927 Ry
     ewald contribution        =  2049.70836265 Ry
     smearing contrib. (-TS)   =    -0.00514412 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.770E-02 0.000E+00
     atom   1 type  1   force =    -0.00143939   -0.00143538   -0.00166642
     atom   2 type  1   force =     0.00144117    0.00143878   -0.00166445
     atom   3 type  1   force =     0.00282408   -0.00046359    0.00220456
     atom   4 type  1   force =    -0.00045907    0.00282289    0.00220658
     atom   5 type  1   force =     0.00046067   -0.00282090    0.00220781
     atom   6 type  1   force =    -0.00282355    0.00046164    0.00220467
     atom   7 type  1   force =     0.00128372    0.00127947    0.00142755
     atom   8 type  1   force =    -0.00128302   -0.00127988    0.00142778
     atom   9 type  1   force =     0.00343080   -0.00656804   -0.00034983
     atom  10 type  1   force =    -0.00654839    0.00342618   -0.00034377
     atom  11 type  1   force =     0.00655043   -0.00342915   -0.00034304
     atom  12 type  1   force =    -0.00343025    0.00657117   -0.00034956
     atom  13 type  1   force =    -0.00225747   -0.00104937   -0.00012000
     atom  14 type  1   force =    -0.00104577   -0.00225208   -0.00012136
     atom  15 type  1   force =     0.00104165    0.00225396   -0.00012105
     atom  16 type  1   force =     0.00225726    0.00104980   -0.00012012
     atom  17 type  1   force =    -0.00010803   -0.00010294   -0.00226005
     atom  18 type  1   force =     0.00011100    0.00010900   -0.00226433
     atom  19 type  1   force =    -0.00232894   -0.00232602   -0.00034255
     atom  20 type  1   force =     0.00232859    0.00232542   -0.00034199
     atom  21 type  1   force =     0.00000081   -0.00000068   -0.00051829
     atom  22 type  1   force =    -0.00058278   -0.00050673   -0.00059798
     atom  23 type  1   force =    -0.00049865   -0.00058261   -0.00059843
     atom  24 type  1   force =     0.00049866    0.00058087   -0.00059824
     atom  25 type  1   force =     0.00058537    0.00050639   -0.00059794
     atom  26 type  1   force =     0.00276021   -0.00275881   -0.00123583
     atom  27 type  1   force =    -0.00275933    0.00275863   -0.00123684
     atom  28 type  1   force =    -0.00372373    0.00371807   -0.00126294
     atom  29 type  1   force =     0.00371997   -0.00371612   -0.00126197
     atom  30 type  1   force =    -0.00340964   -0.00354660   -0.00055758
     atom  31 type  1   force =    -0.00355461   -0.00342362   -0.00056078
     atom  32 type  1   force =     0.00355527    0.00341868   -0.00055738
     atom  33 type  1   force =     0.00340563    0.00354533   -0.00055648
     atom  34 type  1   force =     0.00497062    0.00241992   -0.00016017
     atom  35 type  1   force =     0.00241964    0.00498396   -0.00015630
     atom  36 type  1   force =    -0.00241878   -0.00498182   -0.00015379
     atom  37 type  1   force =    -0.00497167   -0.00242081   -0.00015982
     atom  38 type  1   force =     0.00111848   -0.00111368   -0.00057654
     atom  39 type  1   force =    -0.00111704    0.00111241   -0.00057712
     atom  40 type  1   force =     0.00180687    0.00042665   -0.00095673
     atom  41 type  1   force =     0.00042564    0.00180756   -0.00095915
     atom  42 type  1   force =    -0.00042308   -0.00180643   -0.00095766
     atom  43 type  1   force =    -0.00180737   -0.00042815   -0.00095619
     atom  44 type  1   force =     0.00042016   -0.00041428    0.00341828
     atom  45 type  1   force =    -0.00041867    0.00041764    0.00341781
     atom  46 type  1   force =     0.00205422   -0.00089482    0.00307888
     atom  47 type  1   force =    -0.00089527    0.00205899    0.00307408
     atom  48 type  1   force =     0.00089417   -0.00206048    0.00307348
     atom  49 type  1   force =    -0.00205478    0.00089278    0.00308031
     atom  50 type  1   force =     0.00070372    0.00003461    0.00021427
     atom  51 type  1   force =     0.00003596    0.00069785    0.00021424
     atom  52 type  1   force =    -0.00003385   -0.00069948    0.00021474
     atom  53 type  1   force =    -0.00070467   -0.00003613    0.00021441
     atom  54 type  1   force =     0.00086272    0.00216919   -0.00312788
     atom  55 type  1   force =     0.00216530    0.00086204   -0.00313236
     atom  56 type  1   force =    -0.00216464   -0.00086139   -0.00313175
     atom  57 type  1   force =    -0.00086328   -0.00217020   -0.00312887
     atom  58 type  1   force =    -0.00072125   -0.00071584   -0.00302315
     atom  59 type  1   force =     0.00072264    0.00071874   -0.00302201
     atom  60 type  1   force =     0.00186579   -0.00029955    0.00100310
     atom  61 type  1   force =    -0.00029377    0.00186802    0.00100534
     atom  62 type  1   force =     0.00029375   -0.00186468    0.00100690
     atom  63 type  1   force =    -0.00186828    0.00029764    0.00100230
     atom  64 type  1   force =     0.00139791    0.00139350    0.00010615
     atom  65 type  1   force =    -0.00139756   -0.00139355    0.00010700
     atom  66 type  1   force =     0.00309557   -0.00609222   -0.00030390
     atom  67 type  1   force =    -0.00607763    0.00309582   -0.00029838
     atom  68 type  1   force =     0.00607871   -0.00309986   -0.00029762
     atom  69 type  1   force =    -0.00309759    0.00609450   -0.00030490
     atom  70 type  1   force =    -0.00332260    0.00182340    0.00059464
     atom  71 type  1   force =     0.00181454   -0.00331235    0.00059441
     atom  72 type  1   force =    -0.00181728    0.00331563    0.00059383
     atom  73 type  1   force =     0.00332374   -0.00182441    0.00059462
     atom  74 type  1   force =     0.00175189    0.00175426   -0.00064086
     atom  75 type  1   force =    -0.00175051   -0.00174985   -0.00064665
     atom  76 type  1   force =    -0.00276620   -0.00276497    0.00040472
     atom  77 type  1   force =     0.00276625    0.00276452    0.00040622
     atom  78 type  1   force =     0.00000126   -0.00000035    0.00048808
     atom  79 type  1   force =     0.00041906   -0.00084945   -0.00008575
     atom  80 type  1   force =    -0.00084270    0.00041827   -0.00008749
     atom  81 type  1   force =     0.00084158   -0.00041957   -0.00008679
     atom  82 type  1   force =    -0.00041771    0.00084927   -0.00008583
     atom  83 type  1   force =     0.00247148   -0.00246888   -0.00020657
     atom  84 type  1   force =    -0.00247013    0.00246784   -0.00020605
     atom  85 type  1   force =    -0.00036213    0.00036033    0.00153796
     atom  86 type  1   force =     0.00035807   -0.00035797    0.00154067
     atom  87 type  1   force =    -0.00055111   -0.00276783    0.00072523
     atom  88 type  1   force =    -0.00277401   -0.00055554    0.00072876
     atom  89 type  1   force =     0.00277278    0.00055262    0.00073114
     atom  90 type  1   force =     0.00054764    0.00276628    0.00072685
     atom  91 type  1   force =     0.00588001    0.00269840    0.00145009
     atom  92 type  1   force =     0.00270053    0.00589783    0.00145594
     atom  93 type  1   force =    -0.00269824   -0.00589660    0.00145866
     atom  94 type  1   force =    -0.00588288   -0.00269917    0.00144887
     atom  95 type  1   force =     0.00131689   -0.00131156    0.00038795
     atom  96 type  1   force =    -0.00131505    0.00131054    0.00038712
     atom  97 type  1   force =     0.00251921    0.00057920   -0.00027717
     atom  98 type  1   force =     0.00058032    0.00252097   -0.00027877
     atom  99 type  1   force =    -0.00057765   -0.00251977   -0.00027729
     atom 100 type  1   force =    -0.00251930   -0.00058135   -0.00027729
     atom 101 type  1   force =     0.00143257   -0.00143118    0.00306874
     atom 102 type  1   force =    -0.00143343    0.00143315    0.00306876
     atom 103 type  1   force =     0.00162130   -0.00097377    0.00267043
     atom 104 type  1   force =    -0.00097024    0.00162426    0.00266903
     atom 105 type  1   force =     0.00096945   -0.00162392    0.00266857
     atom 106 type  1   force =    -0.00162110    0.00097301    0.00267221
     atom 107 type  1   force =     0.00085235   -0.00006273   -0.00106077
     atom 108 type  1   force =    -0.00006031    0.00084759   -0.00106143
     atom 109 type  1   force =     0.00006227   -0.00084980   -0.00105930
     atom 110 type  1   force =    -0.00085467    0.00006095   -0.00106129
     atom 111 type  1   force =     0.00158064    0.00170043   -0.00391062
     atom 112 type  1   force =     0.00169623    0.00158399   -0.00391646
     atom 113 type  1   force =    -0.00169617   -0.00158429   -0.00391507
     atom 114 type  1   force =    -0.00158197   -0.00169962   -0.00390884

     Total force =     0.040161     Total SCF correction =     0.000612

     number of scf cycles    =   7
     number of bfgs steps    =   6

     energy old              =   -1090.2769312939 Ry
     energy new              =   -1090.2821357969 Ry

     CASE: energy_new < energy_old

     new trust radius        =       0.3725320675 bohr
     new conv_thr            =       0.0000006571 Ry


ATOMIC_POSITIONS (bohr)
Si       5.055649515   5.055760267  -0.206623142
Si      20.605939719  20.605863274  -0.206595850
Si      20.653999484  10.339255311   0.198990566
Si      10.339375085  20.653872025   0.198968635
Si      15.322261916   5.007757838   0.198965582
Si       5.007621396  15.322377204   0.198985370
Si      15.438562760  15.438545711   0.283824419
Si      10.223048143  10.223067774   0.283835519
Si       9.353384426  -0.002981534   1.021519162
Si      -0.002385139   9.353315298   1.021642399
Si      25.664042013  16.308291530   1.021634156
Si      16.308215704  25.664632342   1.021535946
Si      19.552478204   0.400429152   1.398651644
Si       0.400942471  19.552535258   1.398849748
Si      25.260640060   6.109116174   1.398848799
Si       6.109188029  25.261110807   1.398659248
Si       2.677910140   2.677863175   2.546230706
Si      22.983805809  22.983843347   2.546133532
Si       7.562888202   7.562878907   2.690917478
Si      18.098694208  18.098732467   2.690907726
Si      12.830806825  12.830815318   2.719012619
Si      12.817811273   2.328856993   2.715450844
Si       2.328754215  12.817814976   2.715425755
Si      23.332872187  12.843807752   2.715425671
Si      12.843822801  23.332734541   2.715430259
Si      18.102293546   7.559290431   2.746605791
Si       7.559326330  18.102330693   2.746594756
Si      22.909225655   2.752298336   2.820181467
Si       2.752381783  22.909334476   2.820182720
Si      25.142031569  19.512179778   4.012434336
Si      19.512106794  25.142239102   4.012497418
Si       6.149474294   0.519251754   4.012525373
Si       0.519493165   6.149436783   4.012455236
Si      25.589126093   9.328610429   4.404466464
Si       9.328665779  25.589599981   4.404542874
Si      16.332974220   0.072052041   4.404568433
Si       0.072525756  16.333020863   4.404456549
Si      15.440004852  10.221652321   5.182622619
Si      10.221611318  15.439975290   5.182612165
Si      20.649519658  15.323117996   5.250896561
Si      15.322961280  20.649390883   5.250932764
Si      10.338650131   5.012232797   5.250944289
Si       5.012083372  10.338510982   5.250909952
Si      20.598514800   5.063210888   5.666381879
Si       5.063117236  20.598397100   5.666397593
Si       7.729570371   2.350605069   7.645587741
Si       2.350569855   7.729612102   7.645565587
Si      23.311044090  17.931988742   7.645582022
Si      17.932018476  23.311006176   7.645587725
Si      17.941391936  12.832723254   7.729961943
Si      12.832720468  17.941282481   7.729965685
Si      12.828883878   7.720334246   7.729980135
Si       7.720211943  12.828896763   7.729962833
Si      23.309036577   7.730080660   7.814883522
Si       7.730105160  23.309021155   7.814855937
Si      17.931540251   2.352612543   7.814906572
Si       2.352579492  17.931524825   7.814894012
Si       5.063118455   5.063223885   9.798238022
Si      20.598481697  20.598375603   9.798265352
Si      20.647141927  10.338132182  10.205792018
Si      10.338305974  20.647015794  10.205767157
Si      15.323312994   5.014615581  10.205759586
Si       5.014468396  15.323487603  10.205791409
Si      15.440590096  15.440569588  10.275426226
Si      10.221026009  10.221057874  10.275440705
Si       9.341184747   0.060842277  11.038917691
Si       0.061370672   9.341143529  11.038999705
Si      25.600281425  16.320450639  11.038998702
Si      16.320402738  25.600775240  11.038917729
Si      19.516769230   0.500182511  11.427568130
Si       0.500544093  19.516852433  11.427675769
Si      25.161079127   6.144777521  11.427692016
Si       6.144892480  25.161347726  11.427579544
Si       2.724494591   2.724400096  12.597885757
Si      22.937230008  22.937298180  12.597793666
Si       7.561092484   7.561107481  12.693014840
Si      18.100502499  18.100505224  12.693018477
Si      12.830813340  12.830809714  12.716532103
Si      12.838580686   2.329395603  12.725612185
Si       2.329300319  12.838583411  12.725602678
Si      23.332317591  12.823027053  12.725599863
Si      12.823039096  23.332194224  12.725612231
Si      18.099114430   7.562444560  12.748567806
Si       7.562494498  18.099171590  12.748563973
Si      22.968404146   2.693114129  12.883588076
Si       2.693194892  22.968532953  12.883621144
Si      25.207227641  19.530789242  14.061801639
Si      19.530728712  25.207561870  14.061918909
Si       6.130860975   0.453930945  14.061958803
Si       0.454304526   6.130828350  14.061827647
Si      25.631325985   9.344352758  14.440447117
Si       9.344428473  25.631871974  14.440514202
Si      16.317201322   0.029777567  14.440546175
Si       0.030334122  16.317294428  14.440433025
Si      15.438126006  10.223501041  15.185221391
Si      10.223486695  15.438125572  15.185208952
Si      20.650810784  15.329098397  15.262761882
Si      15.328988619  20.650680226  15.262771865
Si      10.332631475   5.010943757  15.262784859
Si       5.010800572  10.332525473  15.262771872
Si      20.603000342   5.058707398  15.668365096
Si       5.058616571  20.602925716  15.668367835
Si       7.731492187   2.336185758  17.643699035
Si       2.336173140   7.731511412  17.643603691
Si      23.325437984  17.930111713  17.643614412
Si      17.930091524  23.325432404  17.643703616
Si      17.937192315  12.826856525  17.731199185
Si      12.826852574  17.937082864  17.731161886
Si      12.834749089   7.724520072  17.731180673
Si       7.724425847  12.834759072  17.731198998
Si      23.331824729   7.725098418  17.820844987
Si       7.725090242  23.331803278  17.820851378
Si      17.936545447   2.329821942  17.820894455
Si       2.329787888  17.936524779  17.820866106



     Writing output data file pwscf.save
     Check: negative starting charge=   -0.006261

     NEW-OLD atomic charge density approx. for the potential
     Check: negative starting charge=   -0.006222

     negative rho (up, down):  0.776E-02 0.000E+00

     total cpu time spent up to now is  30649.72 secs

     Self-consistent Calculation

     iteration #  1     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.0

     negative rho (up, down):  0.770E-02 0.000E+00

     total cpu time spent up to now is  31451.56 secs

     total energy              = -1090.28997870 Ry
     Harris-Foulkes estimate   = -1090.29296634 Ry
     estimated scf accuracy    <     0.01435343 Ry

     iteration #  2     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  3.15E-06,  avg # of iterations =  2.0

     negative rho (up, down):  0.770E-02 0.000E+00

     total cpu time spent up to now is  31909.64 secs

     total energy              = -1090.29118645 Ry
     Harris-Foulkes estimate   = -1090.29128389 Ry
     estimated scf accuracy    <     0.00086157 Ry

     iteration #  3     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  1.89E-07,  avg # of iterations =  3.0

     negative rho (up, down):  0.773E-02 0.000E+00

     total cpu time spent up to now is  32415.69 secs

     total energy              = -1090.29130271 Ry
     Harris-Foulkes estimate   = -1090.29131287 Ry
     estimated scf accuracy    <     0.00012345 Ry

     iteration #  4     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.71E-08,  avg # of iterations =  3.0

     negative rho (up, down):  0.775E-02 0.000E+00

     total cpu time spent up to now is  32895.18 secs

     total energy              = -1090.29131517 Ry
     Harris-Foulkes estimate   = -1090.29131623 Ry
     estimated scf accuracy    <     0.00001291 Ry

     iteration #  5     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.83E-09,  avg # of iterations =  3.0

     negative rho (up, down):  0.774E-02 0.000E+00

     total cpu time spent up to now is  33475.93 secs

     total energy              = -1090.29131912 Ry
     Harris-Foulkes estimate   = -1090.29131926 Ry
     estimated scf accuracy    <     0.00000102 Ry

     iteration #  6     ecut=    30.00 Ry     beta=0.70
     Davidson diagonalization with overlap
     ethr =  2.23E-10,  avg # of iterations =  3.0

     negative rho (up, down):  0.766E-02 0.000E+00

     total cpu time spent up to now is  33955.05 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 ( 48702 PWs)   bands (ev):

   -11.7075 -11.4596 -11.4589 -11.2248 -10.8740 -10.8718 -10.6707 -10.5802
   -10.5789 -10.5243 -10.4920 -10.4903 -10.2854 -10.2315 -10.2298 -10.1973
   -10.0546 -10.0456 -10.0442 -10.0328  -9.9145  -9.8319  -9.8307  -9.7202
    -9.6999  -9.5533  -9.3564  -9.3555  -9.3137  -9.1763  -9.1749  -9.1469
    -9.1138  -9.0999  -8.9903  -8.9875  -8.9429  -8.9217  -8.9065  -8.9031
    -8.7804  -8.4694  -8.4466  -8.4427  -8.4090  -8.4064  -8.3552  -8.3328
    -8.1003  -7.9868  -7.8268  -7.8213  -7.7733  -7.7401  -7.6150  -7.6079
    -7.5718  -7.5643  -7.4888  -7.4790  -7.4722  -7.3031  -7.2059  -7.2049
    -6.7964  -6.7902  -6.7900  -6.6796  -6.5841  -6.5826  -6.4367  -6.4025
    -6.3964  -6.3671  -6.3160  -6.2623  -6.2533  -6.2485  -6.2423  -6.2102
    -6.1904  -6.1276  -6.0198  -5.9226  -5.8311  -5.7910  -5.7729  -5.7082
    -5.6597  -5.6526  -5.4622  -5.4568  -5.2681  -5.2639  -5.1180  -4.9705
    -4.9346  -4.9334  -4.8943  -4.7717  -4.6896  -4.6042  -4.1997  -4.1585
    -4.1581  -4.1331  -4.0520  -4.0449  -4.0378  -4.0340  -3.9652  -3.8691
    -3.8596  -3.7829  -3.7821  -3.7201  -3.7140  -3.7124  -3.7036  -3.6937
    -3.6758  -3.6683  -3.5318  -3.3981  -3.3137  -3.3120  -3.2584  -3.2547
    -3.2537  -3.2536  -3.2161  -3.1962  -3.1936  -3.1713  -3.1671  -3.0978
    -3.0747  -3.0463  -3.0062  -3.0037  -2.9955  -2.9872  -2.9730  -2.9407
    -2.9213  -2.7021  -2.6559  -2.6450  -2.6405  -2.6261  -2.5959  -2.5494
    -2.5477  -2.5405  -2.4863  -2.4829  -2.3801  -2.2797  -2.2767  -2.2671
    -2.2549  -2.2499  -2.2499  -2.2410  -2.2064  -2.2021  -2.1245  -2.0902
    -2.0849  -2.0790  -2.0719  -1.9781  -1.9377  -1.9312  -1.9094  -1.8844
    -1.8493  -1.8282  -1.7189  -1.7179  -1.7166  -1.7146  -1.5977  -1.5945
    -1.5826  -1.5680  -1.5232  -1.4984  -1.4911  -1.4754  -1.4706  -1.3950
    -1.3917  -1.3789  -1.3761  -1.3091  -1.2935  -1.2862  -1.2420  -1.2345
    -1.1549  -1.0257  -1.0184  -1.0122  -1.0058  -0.9903  -0.9314  -0.9138
    -0.9108  -0.8246  -0.7680  -0.7231  -0.4440  -0.4320  -0.4272  -0.3337
    -0.2866  -0.2598  -0.2466  -0.2057  -0.1794  -0.1704  -0.1243  -0.0668
     0.0680   0.1264   0.1288   0.1330   0.1786   0.1833   0.1975   0.2092
     0.2813   0.3412   0.3754   0.3795   0.4973   0.5386   0.7018   0.7030
     0.7071   0.7620   0.7706   0.7885   0.7964   0.8838   0.9539   0.9712
     1.3456   1.3512   1.3528   1.4785   1.4881   1.6834   1.6957   1.8573
     1.8643   1.8893   1.8913   2.0556   2.2033   2.2308   2.2403   2.2480
     2.2557   2.2970   2.3325   2.3329   2.3361   2.3464   2.4081   2.4139
     2.4810   2.4953

     the Fermi energy is     0.1455 ev

!    total energy              = -1090.29131927 Ry
     Harris-Foulkes estimate   = -1090.29131928 Ry
     estimated scf accuracy    <     0.00000024 Ry

     The total energy is the sum of the following terms:

     one-electron contribution = -5501.29861591 Ry
     hartree contribution      =  2858.42508912 Ry
     xc contribution           =  -486.97657260 Ry
     ewald contribution        =  2039.56475807 Ry
     smearing contrib. (-TS)   =    -0.00597796 Ry

     convergence has been achieved

     Forces acting on atoms (Ry/au):


     negative rho (up, down):  0.766E-02 0.000E+00
     atom   1 type  1   force =     0.00026984    0.00027035    0.00145301
     atom   2 type  1   force =    -0.00026539   -0.00026710    0.00145248
     atom   3 type  1   force =     0.00067388   -0.00063202    0.00043098
     atom   4 type  1   force =    -0.00062303    0.00066780    0.00042466
     atom   5 type  1   force =     0.00061866   -0.00067049    0.00043261
     atom   6 type  1   force =    -0.00067504    0.00062937    0.00043083
     atom   7 type  1   force =    -0.00026837   -0.00025936   -0.00029518
     atom   8 type  1   force =     0.00026558    0.00026077   -0.00029471
     atom   9 type  1   force =     0.00412868   -0.00630227    0.00073301
     atom  10 type  1   force =    -0.00627796    0.00410540    0.00073332
     atom  11 type  1   force =     0.00627945   -0.00410483    0.00073139
     atom  12 type  1   force =    -0.00413011    0.00630531    0.00072891
     atom  13 type  1   force =     0.00006646    0.00100996    0.00100893
     atom  14 type  1   force =     0.00100754    0.00005902    0.00098615
     atom  15 type  1   force =    -0.00100758   -0.00005982    0.00098786
     atom  16 type  1   force =    -0.00006985   -0.00101223    0.00100461
     atom  17 type  1   force =    -0.00218663   -0.00217599    0.00166546
     atom  18 type  1   force =     0.00218839    0.00218412    0.00166137
     atom  19 type  1   force =    -0.00099742   -0.00100173    0.00106497
     atom  20 type  1   force =     0.00099820    0.00100346    0.00106537
     atom  21 type  1   force =     0.00000095   -0.00000078    0.00381475
     atom  22 type  1   force =    -0.00118681   -0.00282051    0.00065752
     atom  23 type  1   force =    -0.00282182   -0.00118251    0.00066138
     atom  24 type  1   force =     0.00282057    0.00118285    0.00066101
     atom  25 type  1   force =     0.00118599    0.00282666    0.00065965
     atom  26 type  1   force =     0.00054006   -0.00053811    0.00129934
     atom  27 type  1   force =    -0.00053972    0.00054125    0.00129901
     atom  28 type  1   force =    -0.00353890    0.00351650   -0.00476445
     atom  29 type  1   force =     0.00354237   -0.00352166   -0.00476018
     atom  30 type  1   force =    -0.00669603   -0.00105961   -0.00282850
     atom  31 type  1   force =    -0.00106422   -0.00672750   -0.00283807
     atom  32 type  1   force =     0.00107116    0.00671888   -0.00283640
     atom  33 type  1   force =     0.00668967    0.00105610   -0.00282753
     atom  34 type  1   force =     0.00420553    0.00351694   -0.00272312
     atom  35 type  1   force =     0.00352973    0.00421680   -0.00271531
     atom  36 type  1   force =    -0.00352654   -0.00421602   -0.00271712
     atom  37 type  1   force =    -0.00420606   -0.00351771   -0.00272176
     atom  38 type  1   force =    -0.00052944    0.00051896   -0.00474744
     atom  39 type  1   force =     0.00052643   -0.00052137   -0.00474523
     atom  40 type  1   force =    -0.00048971   -0.00035394   -0.00288113
     atom  41 type  1   force =    -0.00035465   -0.00049085   -0.00288028
     atom  42 type  1   force =     0.00035722    0.00048779   -0.00288285
     atom  43 type  1   force =     0.00048756    0.00035075   -0.00288185
     atom  44 type  1   force =    -0.00053525    0.00053255   -0.00303372
     atom  45 type  1   force =     0.00053075   -0.00053230   -0.00303955
     atom  46 type  1   force =     0.00317305   -0.00386206   -0.00102089
     atom  47 type  1   force =    -0.00386824    0.00317000   -0.00102807
     atom  48 type  1   force =     0.00386601   -0.00316989   -0.00102644
     atom  49 type  1   force =    -0.00317041    0.00385880   -0.00101260
     atom  50 type  1   force =     0.00039303   -0.00018858   -0.00065602
     atom  51 type  1   force =    -0.00018983    0.00039277   -0.00065572
     atom  52 type  1   force =     0.00019231   -0.00039050   -0.00065882
     atom  53 type  1   force =    -0.00038764    0.00019161   -0.00065595
     atom  54 type  1   force =     0.00459282    0.00392122   -0.00053226
     atom  55 type  1   force =     0.00391999    0.00458057   -0.00054328
     atom  56 type  1   force =    -0.00391827   -0.00458241   -0.00054805
     atom  57 type  1   force =    -0.00459277   -0.00391991   -0.00053579
     atom  58 type  1   force =     0.00051079    0.00051895    0.00148199
     atom  59 type  1   force =    -0.00050826   -0.00051463    0.00148191
     atom  60 type  1   force =    -0.00014323    0.00099166    0.00197147
     atom  61 type  1   force =     0.00099778   -0.00014153    0.00196924
     atom  62 type  1   force =    -0.00100126    0.00014029    0.00197509
     atom  63 type  1   force =     0.00014140   -0.00099325    0.00197371
     atom  64 type  1   force =    -0.00054313   -0.00053854    0.00334496
     atom  65 type  1   force =     0.00054065    0.00053926    0.00334396
     atom  66 type  1   force =     0.00226381   -0.00682792    0.00412727
     atom  67 type  1   force =    -0.00681372    0.00225501    0.00414438
     atom  68 type  1   force =     0.00681582   -0.00225537    0.00414240
     atom  69 type  1   force =    -0.00226555    0.00683171    0.00412558
     atom  70 type  1   force =    -0.00108898    0.00417794    0.00507809
     atom  71 type  1   force =     0.00416230   -0.00108110    0.00506629
     atom  72 type  1   force =    -0.00415975    0.00108211    0.00506376
     atom  73 type  1   force =     0.00108593   -0.00418341    0.00507312
     atom  74 type  1   force =     0.00089356    0.00089685    0.00561579
     atom  75 type  1   force =    -0.00089590   -0.00088719    0.00560655
     atom  76 type  1   force =    -0.00053428   -0.00054178    0.00239855
     atom  77 type  1   force =     0.00053582    0.00054133    0.00239695
     atom  78 type  1   force =     0.00000019    0.00000196    0.00321969
     atom  79 type  1   force =     0.00052654   -0.00141988    0.00249683
     atom  80 type  1   force =    -0.00142110    0.00053223    0.00249743
     atom  81 type  1   force =     0.00142069   -0.00053009    0.00249666
     atom  82 type  1   force =    -0.00052923    0.00142500    0.00249716
     atom  83 type  1   force =     0.00036899   -0.00036861    0.00343770
     atom  84 type  1   force =    -0.00036857    0.00037182    0.00343711
     atom  85 type  1   force =    -0.00025497    0.00025763   -0.00118773
     atom  86 type  1   force =     0.00025066   -0.00025446   -0.00118527
     atom  87 type  1   force =    -0.00226022    0.00145022   -0.00726281
     atom  88 type  1   force =     0.00144666   -0.00227764   -0.00726066
     atom  89 type  1   force =    -0.00144494    0.00227281   -0.00725816
     atom  90 type  1   force =     0.00225744   -0.00145598   -0.00726304
     atom  91 type  1   force =     0.00731972    0.00487632   -0.00576088
     atom  92 type  1   force =     0.00489082    0.00733192   -0.00573957
     atom  93 type  1   force =    -0.00488541   -0.00733070   -0.00574590
     atom  94 type  1   force =    -0.00731977   -0.00487754   -0.00576016
     atom  95 type  1   force =    -0.00024340    0.00024167   -0.00625781
     atom  96 type  1   force =     0.00024223   -0.00024719   -0.00625747
     atom  97 type  1   force =    -0.00004757   -0.00194469   -0.00413322
     atom  98 type  1   force =    -0.00194232   -0.00004809   -0.00412695
     atom  99 type  1   force =     0.00194186    0.00004238   -0.00413058
     atom 100 type  1   force =     0.00004608    0.00194284   -0.00413500
     atom 101 type  1   force =     0.00060768   -0.00061139   -0.00402057
     atom 102 type  1   force =    -0.00060973    0.00060502   -0.00402038
     atom 103 type  1   force =     0.00313846   -0.00327100    0.00506511
     atom 104 type  1   force =    -0.00328141    0.00313975    0.00507841
     atom 105 type  1   force =     0.00327968   -0.00314019    0.00508314
     atom 106 type  1   force =    -0.00313496    0.00327220    0.00507171
     atom 107 type  1   force =     0.00129733    0.00173972    0.00148918
     atom 108 type  1   force =     0.00174350    0.00130533    0.00149734
     atom 109 type  1   force =    -0.00173963   -0.00130009    0.00149712
     atom 110 type  1   force =    -0.00129628   -0.00173988    0.00148825
     atom 111 type  1   force =     0.00221944    0.00192908    0.00426646
     atom 112 type  1   force =     0.00193183    0.00221878    0.00424148
     atom 113 type  1   force =    -0.00192968   -0.00221879    0.00423959
     atom 114 type  1   force =    -0.00221858   -0.00192535    0.00426436

     Total force =     0.054769     Total SCF correction =     0.000691

     number of scf cycles    =   8
     number of bfgs steps    =   7

     energy old              =   -1090.2821357969 Ry
     energy new              =   -1090.2913192741 Ry

     CASE: energy_new < energy_old

     new trust radius        =       0.3532946874 bohr
     new conv_thr            =       0.0000007332 Ry


ATOMIC_POSITIONS (bohr)
Si       5.038926827   5.039056911  -0.234948454
Si      20.622666005  20.622574227  -0.234908412
Si      20.680870012  10.334081861   0.199678284
Si      10.334224468  20.680728464   0.199663894
Si      15.327429594   4.980904689   0.199664574
Si       4.980749734  15.327548503   0.199672908
Si      15.451617929  15.451566165   0.291484551
Si      10.209998694  10.210046789   0.291496044
Si       9.368330105  -0.052128018   1.017314363
Si      -0.051352186   9.368236875   1.017485532
Si      25.713022512  16.293355848   1.017474010
Si      16.293267914  25.713794462   1.017335507
Si      19.529022084   0.407120917   1.395911324
Si       0.407694912  19.529122038   1.396137684
Si      25.253860062   6.132543904   1.396131363
Si       6.132647582  25.254411668   1.395920553
Si       2.682856138   2.682790644   2.546769536
Si      22.978898966  22.978956428   2.546650289
Si       7.538870460   7.538873394   2.692119229
Si      18.122710118  18.122739561   2.692109459
Si      12.830813156  12.830811225   2.718681917
Si      12.812900274   2.309151954   2.716826563
Si       2.309089023  12.812899951   2.716801947
Si      23.352534115  12.848709930   2.716805754
Si      12.848747854  23.352440189   2.716807078
Si      18.129293234   7.532302529   2.745355237
Si       7.532336258  18.129320878   2.745340007
Si      22.872755465   2.788718557   2.800439005
Si       2.788835601  22.872925081   2.800437823
Si      25.099106800  19.478355774   4.008533683
Si      19.478219960  25.099225961   4.008581679
Si       6.183349862   0.562222805   4.008618791
Si       0.562390485   6.183255553   4.008568595
Si      25.623000987   9.339186913   4.407021636
Si       9.339251791  25.623603120   4.407130755
Si      16.322387677   0.038062727   4.407167720
Si       0.038635910  16.322431516   4.407012198
Si      15.453181535  10.208513101   5.182658769
Si      10.208443585  15.453109096   5.182646697
Si      20.671400180  15.328449555   5.257551484
Si      15.328284920  20.671257998   5.257579656
Si      10.333338627   4.990369727   5.257594783
Si       4.990196745  10.333170518   5.257568736
Si      20.609210068   5.052549201   5.709465136
Si       5.052425464  20.609066859   5.709478141
Si       7.737736516   2.335626754   7.670656148
Si       2.335586543   7.737813146   7.670599007
Si      23.326019620  17.923777401   7.670618210
Si      17.923848126  23.325985084   7.670658628
Si      17.953083278  12.833086205   7.732883007
Si      12.833091802  17.952919364   7.732888245
Si      12.828526252   7.708692882   7.732910009
Si       7.708516522  12.828527745   7.732886117
Si      23.323764082   7.738693195   7.794686817
Si       7.738696862  23.323765015   7.794628199
Si      17.922958626   2.337886862   7.794687738
Si       2.337842447  17.922911956   7.794694851
Si       5.051365497   5.051505689   9.761166094
Si      20.610235261  20.610094613   9.761205467
Si      20.668894852  10.333289684  10.202367634
Si      10.333500476  20.668758774  10.202354001
Si      15.328128128   4.992880575  10.202350704
Si       4.992708813  15.328325897  10.202366266
Si      15.454787343  15.454732083  10.277099733
Si      10.206839661  10.206898683  10.277117074
Si       9.357491879   0.019459382  11.033826437
Si       0.020135833   9.357446744  11.033950119
Si      25.641531528  16.304131515  11.033949812
Si      16.304087955  25.642167243  11.033822662
Si      19.485499573   0.532468895  11.430353483
Si       0.532799406  19.485641550  11.430463667
Si      25.128811913   6.175992046  11.430480176
Si       6.176165841  25.129052788  11.430370998
Si       2.746561311   2.746436966  12.604384578
Si      22.915194196  22.915298272  12.604267475
Si       7.534282668   7.534306921  12.688369125
Si      18.127313246  18.127302051  12.688373469
Si      12.830819990  12.830806025  12.711601964
Si      12.841717272   2.307837704  12.720327705
Si       2.307779601  12.841718051  12.720307499
Si      23.353832391  12.819879092  12.720307132
Si      12.819910311  23.353751774  12.720331079
Si      18.124433432   7.537134887  12.742234855
Si       7.537181298  18.124478708  12.742228623
Si      22.958775761   2.702707884  12.876909713
Si       2.702797572  22.958966302  12.876960036
Si      25.188872513  19.503433042  14.065212123
Si      19.503328567  25.189208325  14.065347112
Si       6.158245150   0.472249299  14.065403710
Si       0.472629860   6.158177442  14.065251023
Si      25.676931904   9.358175756  14.447603384
Si       9.358266143  25.677646458  14.447703145
Si      16.303365797  -0.015978951  14.447744694
Si      -0.015289167  16.303467084  14.447585787
Si      15.451631994  10.210024462  15.181494788
Si      10.209988146  15.451593325  15.181479948
Si      20.676196438  15.336563077  15.265531191
Si      15.336453597  20.676061125  15.265536630
Si      10.325178833   4.985564388  15.265555952
Si       4.985410013  10.325052417  15.265541800
Si      20.618938015   5.042790768  15.701331888
Si       5.042678837  20.618852907  15.701333354
Si       7.736041264   2.316842315  17.664807568
Si       2.316850040   7.736080383  17.664671920
Si      23.344758421  17.925538552  17.664683738
Si      17.925536182  23.344782035  17.664816003
Si      17.950064044  12.825512304  17.730072441
Si      12.825519967  17.949905571  17.730023515
Si      12.836091395   7.711688973  17.730053705
Si       7.711548173  12.836092779  17.730069835
Si      23.354320008   7.731844410  17.798638450
Si       7.731813812  23.354330322  17.798621933
Si      17.929825839   2.307303196  17.798674903
Si       2.307283020  17.929779780  17.798660876

