[QE-users] vc-relax produces weird result with PAW pseudopotentials

mkondrin mkondrin at hppi.troitsk.ru
Thu Sep 24 09:39:59 CEST 2020


Dear developers and users,

I have encountered strange results while trying to relax simple 
sphalerite structure of ZnSe using PAW pseudopotentials from official 
site. I am starting from experimental lattice constant at zero pressure 
but the calculated stress was large and negative. The subsequent 
calculation converges to zero pressure but the final step also produces 
the large negative stress.

$grep stress bulk1.out
      Computing stress (Cartesian axis) and pressure
           total   stress  (Ry/bohr**3)                   (kbar) P= -368.58
      Computing stress (Cartesian axis) and pressure
           total   stress  (Ry/bohr**3)                   (kbar) P=  112.26
      Computing stress (Cartesian axis) and pressure
           total   stress  (Ry/bohr**3)                   (kbar) P=   23.80
      Computing stress (Cartesian axis) and pressure
           total   stress  (Ry/bohr**3)                   (kbar) P=   -3.11
      Computing stress (Cartesian axis) and pressure
           total   stress  (Ry/bohr**3)                   (kbar) P=    3.52
      Computing stress (Cartesian axis) and pressure
           total   stress  (Ry/bohr**3)                   (kbar) P=   -5.37
      Computing stress (Cartesian axis) and pressure
           total   stress  (Ry/bohr**3)                   (kbar) P=    2.61
      Computing stress (Cartesian axis) and pressure
           total   stress  (Ry/bohr**3)                   (kbar) P=   -0.40
      Computing stress (Cartesian axis) and pressure
           total   stress  (Ry/bohr**3)                   (kbar) P= -268.92

I have also tried ONCV pseudopotential (with larger cutoffs 70 Ry of 
course) and the result is quite different -- the calculated total stress 
is small (22 kbar) and it rapidly and monotonically converges to zero.

I am using QE-6.4.

Sincerely yours,
M. V. Kondrin
-------------- next part --------------

     Program PWSCF v.6.4 starts on 24Sep2020 at 10:13:18 

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
         "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
          URL http://www.quantum-espresso.org", 
     in publications or presentations arising from this work. More details at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     8 processors
     R & G space division:  proc/nbgrp/npool/nimage =       8
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3
     Message from routine volume:
     axis vectors are left-handed
               file Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF: wavefunction(s)  4S 3D renormalized
               file Se.pbe-dn-kjpaw_psl.1.0.0.UPF: wavefunction(s)  4S 4P 3D renormalized

     Subspace diagonalization in iterative solution of the eigenvalue problem:
     one sub-group per band group will be used
     scalapack distributed-memory algorithm (size of sub-group:  2*  2 procs)


     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         147      79     24                 3351     1309     227
     Max         148      80     25                 3352     1312     230
     Sum        1177     637    199                26813    10489    1837



     bravais-lattice index     =            0
     lattice parameter (alat)  =      10.7100  a.u.
     unit-cell volume          =     307.1222 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =        28.00
     number of Kohn-Sham states=           18
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-05
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA PW PBX PBC ( 1  4  3  4 0 0)
     nstep                     =           50


     celldm(1)=  10.710023  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 alat)
               a(1) = (   0.500000   0.500000   0.000000 )  
               a(2) = (   0.500000   0.000000   0.500000 )  
               a(3) = (   0.000000   0.500000   0.500000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  1.000000 -1.000000 )  
               b(2) = (  1.000000 -1.000000  1.000000 )  
               b(3) = ( -1.000000  1.000000  1.000000 )  


     PseudoPot. # 1 for Zn read from file:
     ../../../QE/pseudo/Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
     MD5 check sum: c608214d9520ac179f507641260889e3
     Pseudo is Projector augmented-wave + core cor, Zval = 12.0
     Generated using "atomic" code by A. Dal Corso v.6.2.2
     Shape of augmentation charge: PSQ
     Using radial grid of 1201 points,  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 0 coefficients 


     PseudoPot. # 2 for Se read from file:
     ../../../QE/pseudo/Se.pbe-dn-kjpaw_psl.1.0.0.UPF
     MD5 check sum: ac240dd2bae32a30e0bf3a38df9c8785
     Pseudo is Projector augmented-wave + core cor, Zval = 16.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1211 points,  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 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Zn            12.00    65.38000     Zn( 1.00)
        Se            16.00    78.96000     Se( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Zn  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Se  tau(   2) = (   0.2500000   0.2500000   0.2500000  )

     number of k points=    29  Methfessel-Paxton smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0039063
        k(    2) = (  -0.1250000   0.1250000   0.1250000), wk =   0.0312500
        k(    3) = (  -0.2500000   0.2500000   0.2500000), wk =   0.0312500
        k(    4) = (  -0.3750000   0.3750000   0.3750000), wk =   0.0312500
        k(    5) = (   0.5000000  -0.5000000  -0.5000000), wk =   0.0156250
        k(    6) = (   0.0000000   0.0000000   0.2500000), wk =   0.0234375
        k(    7) = (  -0.1250000   0.1250000   0.3750000), wk =   0.0937500
        k(    8) = (  -0.2500000   0.2500000   0.5000000), wk =   0.0937500
        k(    9) = (   0.6250000  -0.6250000  -0.3750000), wk =   0.0937500
        k(   10) = (   0.5000000  -0.5000000  -0.2500000), wk =   0.0937500
        k(   11) = (   0.3750000  -0.3750000  -0.1250000), wk =   0.0937500
        k(   12) = (   0.2500000  -0.2500000   0.0000000), wk =   0.0468750
        k(   13) = (   0.0000000   0.0000000   0.5000000), wk =   0.0234375
        k(   14) = (  -0.1250000   0.1250000   0.6250000), wk =   0.0937500
        k(   15) = (   0.7500000  -0.7500000  -0.2500000), wk =   0.0937500
        k(   16) = (   0.6250000  -0.6250000  -0.1250000), wk =   0.0937500
        k(   17) = (   0.5000000  -0.5000000   0.0000000), wk =   0.0468750
        k(   18) = (   0.0000000   0.0000000   0.7500000), wk =   0.0234375
        k(   19) = (   0.8750000  -0.8750000  -0.1250000), wk =   0.0937500
        k(   20) = (   0.7500000  -0.7500000   0.0000000), wk =   0.0468750
        k(   21) = (   0.0000000   0.0000000  -1.0000000), wk =   0.0117188
        k(   22) = (   0.0000000   0.2500000   0.5000000), wk =   0.0937500
        k(   23) = (   0.8750000  -0.6250000  -0.3750000), wk =   0.1875000
        k(   24) = (   0.7500000  -0.5000000  -0.2500000), wk =   0.0937500
        k(   25) = (   1.0000000  -0.7500000  -0.2500000), wk =   0.0937500
        k(   26) = (   0.8750000  -0.6250000  -0.1250000), wk =   0.1875000
        k(   27) = (   0.7500000  -0.5000000   0.0000000), wk =   0.0937500
        k(   28) = (   0.0000000   0.2500000  -1.0000000), wk =   0.0468750
        k(   29) = (   0.0000000   0.5000000  -1.0000000), wk =   0.0234375

     Dense  grid:    26813 G-vectors     FFT dimensions: (  45,  45,  45)

     Smooth grid:    10489 G-vectors     FFT dimensions: (  32,  32,  32)

     Estimated max dynamical RAM per process >      23.51 MB

     Estimated total dynamical RAM >     188.07 MB

     Check: negative core charge=   -0.000003

     Initial potential from superposition of free atoms

     starting charge   27.99620, renormalised to   28.00000
     Starting wfcs are   18 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is        4.2 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.6

     Threshold (ethr) on eigenvalues was too large:
     Diagonalizing with lowered threshold

     Davidson diagonalization with overlap
     ethr =  1.32E-04,  avg # of iterations =  2.4

     total cpu time spent up to now is        6.4 secs

     total energy              =    -645.52730704 Ry
     Harris-Foulkes estimate   =    -645.54811753 Ry
     estimated scf accuracy    <       0.03863848 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.38E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is        7.5 secs

     total energy              =    -645.53233483 Ry
     Harris-Foulkes estimate   =    -645.54018548 Ry
     estimated scf accuracy    <       0.01304264 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.66E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        8.5 secs

     total energy              =    -645.53607139 Ry
     Harris-Foulkes estimate   =    -645.53759340 Ry
     estimated scf accuracy    <       0.00311172 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.11E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is        9.6 secs

     total energy              =    -645.53678495 Ry
     Harris-Foulkes estimate   =    -645.53681270 Ry
     estimated scf accuracy    <       0.00010301 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.68E-07,  avg # of iterations =  2.4

     total cpu time spent up to now is       10.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1363 PWs)   bands (ev):

   -40.6543 -40.6543 -40.6543 -40.6266 -40.6266  -6.7561   0.0362   0.0362
     0.0362   0.4141   0.4141   6.5208   6.5208   6.5208   7.7830  12.3149
    12.3149  12.3150

          k =-0.1250 0.1250 0.1250 (  1315 PWs)   bands (ev):

   -40.6209 -40.6119 -40.6119 -40.6025 -40.6025  -6.6555   0.0420   0.0523
     0.0523   0.4128   0.4128   5.2000   6.3685   6.3685   8.7731  12.2564
    12.5694  12.5694

          k =-0.2500 0.2500 0.2500 (  1329 PWs)   bands (ev):

   -40.6305 -40.6225 -40.6225 -40.6144 -40.6144  -6.3942   0.0877   0.0877
     0.0946   0.4144   0.4144   3.4743   6.0426   6.0426   9.2473  12.9488
    12.9488  13.0723

          k =-0.3750 0.3750 0.3750 (  1314 PWs)   bands (ev):

   -40.6249 -40.6249 -40.5953 -40.5953 -40.5935  -6.1006   0.1162   0.1162
     0.2881   0.4253   0.4253   2.0336   5.7587   5.7587   9.1285  12.9652
    12.9652  14.5304

          k = 0.5000-0.5000-0.5000 (  1308 PWs)   bands (ev):

   -40.6141 -40.6141 -40.6015 -40.5866 -40.5866  -5.9671   0.1254   0.1254
     0.4332   0.4332   0.5727   1.2809   5.6500   5.6500   9.0446  12.8973
    12.8973  15.0825

          k = 0.0000 0.0000 0.2500 (  1315 PWs)   bands (ev):

   -40.6139 -40.6138 -40.6133 -40.6133 -40.6000  -6.6219   0.0264   0.0666
     0.0666   0.4026   0.4214   5.1982   6.0957   6.0957   9.2182  11.5695
    12.9822  12.9822

          k =-0.1250 0.1250 0.3750 (  1325 PWs)   bands (ev):

   -40.6322 -40.6207 -40.6175 -40.6157 -40.6059  -6.4133   0.0420   0.1041
     0.1073   0.3971   0.4279   3.9121   5.7144   5.7616   9.9263  11.5115
    13.4166  13.5640

          k =-0.2500 0.2500 0.5000 (  1306 PWs)   bands (ev):

   -40.6160 -40.6127 -40.6060 -40.5880 -40.5856  -6.1262   0.1006   0.1375
     0.2099   0.4166   0.4355   2.5001   5.3223   5.4503   9.9310  12.2579
    13.6697  13.6871

          k = 0.6250-0.6250-0.3750 (  1314 PWs)   bands (ev):

   -40.6189 -40.6115 -40.6103 -40.5962 -40.5931  -5.9320   0.1260   0.1491
     0.3874   0.4352   0.5516   1.5083   4.9666   5.4185   9.8326  12.3949
    13.4420  14.9275

          k = 0.5000-0.5000-0.2500 (  1311 PWs)   bands (ev):

   -40.6172 -40.6164 -40.6015 -40.5949 -40.5913  -5.9768   0.1292   0.1394
     0.3716   0.4186   0.4765   1.7620   4.8487   5.6290   9.8731  12.5699
    13.2730  14.7096

          k = 0.3750-0.3750-0.1250 (  1322 PWs)   bands (ev):

   -40.6232 -40.6210 -40.6172 -40.6167 -40.5948  -6.2244   0.1097   0.1125
     0.1532   0.4024   0.4345   2.9398   5.0473   5.9915   9.9695  12.7055
    13.1144  13.3810

          k = 0.2500-0.2500 0.0000 (  1321 PWs)   bands (ev):

   -40.6214 -40.6208 -40.6198 -40.6109 -40.6017  -6.5006   0.0545   0.0717
     0.0868   0.4029   0.4217   4.2827   5.6312   6.3167   9.5770  12.0737
    12.7276  13.2450

          k = 0.0000 0.0000 0.5000 (  1299 PWs)   bands (ev):

   -40.6055 -40.6019 -40.6019 -40.5946 -40.5861  -6.2725   0.0199   0.1489
     0.1489   0.3880   0.4390   3.6432   5.2684   5.2684  10.4305  10.5334
    14.5401  14.5401

          k =-0.1250 0.1250 0.6250 (  1307 PWs)   bands (ev):

   -40.6254 -40.6054 -40.6022 -40.6021 -40.5813  -6.0376   0.0599   0.1922
     0.2072   0.4183   0.4465   2.7545   4.7248   4.9613  10.2834  10.9645
    14.0797  15.0609

          k = 0.7500-0.7500-0.2500 (  1314 PWs)   bands (ev):

   -40.6232 -40.6057 -40.6049 -40.6037 -40.5972  -5.8419   0.1179   0.2088
     0.3081   0.4421   0.5523   1.9203   4.0749   4.9262  10.2596  12.1033
    14.0536  14.8491

          k = 0.6250-0.6250-0.1250 (  1309 PWs)   bands (ev):

   -40.6225 -40.6029 -40.6027 -40.5956 -40.5905  -5.8197   0.1354   0.1949
     0.3801   0.4207   0.6020   1.7660   3.7155   5.1770  10.4526  12.6710
    14.4192  14.6591

          k = 0.5000-0.5000 0.0000 (  1312 PWs)   bands (ev):

   -40.6223 -40.6096 -40.6087 -40.5986 -40.5935  -5.9865   0.1364   0.1552
     0.2886   0.4023   0.4621   2.3783   3.9784   5.6083  10.6460  12.8886
    13.3268  13.8282

          k = 0.0000 0.0000 0.7500 (  1303 PWs)   bands (ev):

   -40.6189 -40.6016 -40.5974 -40.5903 -40.5903  -5.8786   0.0437   0.2475
     0.2475   0.4533   0.4564   2.3780   4.5873   4.5873   9.7406  10.2586
    16.0160  16.4410

          k = 0.8750-0.8750-0.1250 (  1307 PWs)   bands (ev):

   -40.6265 -40.6086 -40.6012 -40.5921 -40.5829  -5.7428   0.0818   0.2700
     0.2872   0.4549   0.5743   1.9264   4.0435   4.4953   9.8310  10.6239
    15.8204  16.6455

          k = 0.7500-0.7500 0.0000 (  1306 PWs)   bands (ev):

   -40.6224 -40.6022 -40.5978 -40.5931 -40.5892  -5.7192   0.1220   0.2494
     0.3377   0.4363   0.6781   1.7970   3.4301   4.7233  10.0941  12.1063
    15.5562  15.7856

          k = 0.0000 0.0000-1.0000 (  1298 PWs)   bands (ev):

   -40.6212 -40.5982 -40.5863 -40.5863 -40.5851  -5.6989   0.0583   0.2945
     0.2945   0.4637   0.5914   1.7723   4.3288   4.3288   9.4949   9.9708
    17.2341  17.7596

          k = 0.0000 0.2500 0.5000 (  1315 PWs)   bands (ev):

   -40.6223 -40.6185 -40.6102 -40.6030 -40.5944  -6.1897   0.0747   0.1399
     0.1658   0.3994   0.4394   3.1294   4.7839   5.5935  10.6418  11.3952
    13.2366  14.2936

          k = 0.8750-0.6250-0.3750 (  1310 PWs)   bands (ev):

   -40.6152 -40.6137 -40.5994 -40.5972 -40.5950  -5.9445   0.1312   0.1645
     0.2947   0.4267   0.4760   2.1727   4.2441   5.2336  10.7646  12.0665
    13.2132  14.7611

          k = 0.7500-0.5000-0.2500 (  1316 PWs)   bands (ev):

   -40.6195 -40.6165 -40.6077 -40.5999 -40.5946  -5.8354   0.1405   0.1792
     0.3810   0.4212   0.6222   1.6187   4.1091   5.0531  10.7328  12.0612
    13.9195  15.1814

          k = 1.0000-0.7500-0.2500 (  1314 PWs)   bands (ev):

   -40.6279 -40.6130 -40.6048 -40.6011 -40.5906  -5.8483   0.1011   0.2166
     0.2769   0.4449   0.5035   2.2235   4.1578   4.6062  10.6601  10.9392
    13.9752  16.4386

          k = 0.8750-0.6250-0.1250 (  1305 PWs)   bands (ev):

   -40.6117 -40.6067 -40.6001 -40.5910 -40.5879  -5.7375   0.1389   0.2307
     0.3453   0.4236   0.6576   1.8384   3.6369   4.4557  10.8793  12.1069
    13.7878  15.5933

          k = 0.7500-0.5000 0.0000 (  1306 PWs)   bands (ev):

   -40.6107 -40.6088 -40.5963 -40.5928 -40.5920  -5.7799   0.1497   0.2038
     0.3714   0.4096   0.6118   1.9210   3.5267   4.7616  11.1578  12.5228
    13.2453  15.6855

          k = 0.0000 0.2500-1.0000 (  1302 PWs)   bands (ev):

   -40.6190 -40.6035 -40.5938 -40.5882 -40.5857  -5.6963   0.1072   0.2685
     0.3129   0.4447   0.6546   1.7963   4.0334   4.0753  10.3846  10.7941
    15.7279  15.8113

          k = 0.0000 0.5000-1.0000 (  1316 PWs)   bands (ev):

   -40.6141 -40.6119 -40.6088 -40.6087 -40.5922  -5.6938   0.1528   0.2485
     0.3782   0.3844   0.7147   1.8266   3.7589   3.8489  11.9931  12.0562
    13.4782  14.2242

     the Fermi energy is     6.6037 ev

!    total energy              =    -645.53680675 Ry
     Harris-Foulkes estimate   =    -645.53680771 Ry
     estimated scf accuracy    <       0.00000309 Ry

     total all-electron energy =     -8452.306802 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -301.86984639 Ry
     hartree contribution      =     168.40902897 Ry
     xc contribution           =     -75.68149983 Ry
     ewald contribution        =    -199.98913826 Ry
     one-center paw contrib.   =    -236.40548028 Ry
     smearing contrib. (-TS)   =       0.00012904 Ry

     convergence has been achieved in   5 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P= -368.58
  -0.00250559  -0.00000000   0.00000000       -368.58     -0.00      0.00
  -0.00000000  -0.00250559  -0.00000000         -0.00   -368.58     -0.00
   0.00000000  -0.00000000  -0.00250559          0.00     -0.00   -368.58


     BFGS Geometry Optimization

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

     enthalpy new            =    -645.5368067490 Ry

     new trust radius        =       0.2195510407 bohr
     Message from routine volume:
     axis vectors are left-handed
     new conv_thr            =       0.0000100000 Ry

     new unit-cell volume =    252.94775 a.u.^3 (    37.48299 Ang^3 )
     density =      6.39443 g/cm^3

CELL_PARAMETERS (alat= 10.71002286)
   0.468680133   0.468680133   0.000000000
   0.468680133  -0.000000000   0.468680133
   0.000000000   0.468680133   0.468680133

ATOMIC_POSITIONS (crystal)
Zn      -0.000000000   0.000000000   0.000000000
Se       0.250000000   0.250000000   0.250000000



     Writing output data file ref0.save/
     NEW-OLD atomic charge density approx. for the potential

     Check: negative core charge=   -0.000001
     extrapolated charge   22.00398, renormalised to   28.00000

     total cpu time spent up to now is       13.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  6.8

     total cpu time spent up to now is       16.2 secs

     total energy              =    -638.94390373 Ry
     Harris-Foulkes estimate   =    -704.23033613 Ry
     estimated scf accuracy    <       4.86295519 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.3

     total cpu time spent up to now is       17.8 secs

     total energy              =    -640.14438908 Ry
     Harris-Foulkes estimate   =    -652.64462611 Ry
     estimated scf accuracy    <      44.17784594 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  3.0

     total cpu time spent up to now is       19.2 secs

     total energy              =    -645.66678473 Ry
     Harris-Foulkes estimate   =    -646.82331345 Ry
     estimated scf accuracy    <       2.23652593 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.99E-03,  avg # of iterations =  1.9

     total cpu time spent up to now is       20.2 secs

     total energy              =    -645.70677891 Ry
     Harris-Foulkes estimate   =    -645.87973339 Ry
     estimated scf accuracy    <       0.52110135 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.86E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is       21.0 secs

     total energy              =    -645.53935177 Ry
     Harris-Foulkes estimate   =    -645.73061401 Ry
     estimated scf accuracy    <       0.24927678 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.90E-04,  avg # of iterations =  2.8

     total cpu time spent up to now is       22.3 secs

     total energy              =    -645.58007191 Ry
     Harris-Foulkes estimate   =    -645.58946392 Ry
     estimated scf accuracy    <       0.02672232 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.54E-05,  avg # of iterations =  1.9

     total cpu time spent up to now is       23.3 secs

     total energy              =    -645.57661483 Ry
     Harris-Foulkes estimate   =    -645.58146035 Ry
     estimated scf accuracy    <       0.00826115 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.95E-05,  avg # of iterations =  2.2

     total cpu time spent up to now is       24.4 secs

     total energy              =    -645.57772021 Ry
     Harris-Foulkes estimate   =    -645.57791982 Ry
     estimated scf accuracy    <       0.00065136 Ry

     iteration #  9     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.33E-06,  avg # of iterations =  2.4

     total cpu time spent up to now is       25.5 secs

     total energy              =    -645.57773445 Ry
     Harris-Foulkes estimate   =    -645.57777346 Ry
     estimated scf accuracy    <       0.00015246 Ry

     iteration # 10     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.45E-07,  avg # of iterations =  1.3

     total cpu time spent up to now is       26.4 secs

     total energy              =    -645.57772729 Ry
     Harris-Foulkes estimate   =    -645.57774217 Ry
     estimated scf accuracy    <       0.00005173 Ry

     iteration # 11     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-07,  avg # of iterations =  1.3

     total cpu time spent up to now is       27.2 secs

     total energy              =    -645.57772197 Ry
     Harris-Foulkes estimate   =    -645.57772988 Ry
     estimated scf accuracy    <       0.00001437 Ry

     iteration # 12     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.13E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       28.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1363 PWs)   bands (ev):

   -38.0055 -38.0055 -38.0055 -37.9919 -37.9919  -5.3009   2.0360   2.0360
     2.0360   2.6194   2.6194   9.4390   9.4390   9.4390  11.5430  15.1047
    15.1047  15.1047

          k =-0.1334 0.1334 0.1334 (  1315 PWs)   bands (ev):

   -37.9988 -37.9965 -37.9965 -37.9869 -37.9869  -5.1587   2.0262   2.0607
     2.0607   2.6168   2.6168   7.9669   9.2207   9.2207  12.4480  15.2453
    15.4355  15.4355

          k =-0.2667 0.2667 0.2667 (  1329 PWs)   bands (ev):

   -38.0010 -37.9990 -37.9990 -37.9893 -37.9893  -4.7818   2.0422   2.1135
     2.1135   2.6185   2.6185   5.8496   8.7699   8.7699  12.6405  15.8778
    15.8778  16.5964

          k =-0.4001 0.4001 0.4001 (  1314 PWs)   bands (ev):

   -37.9973 -37.9973 -37.9928 -37.9869 -37.9869  -4.3407   2.1547   2.1547
     2.2262   2.6371   2.6371   4.0420   8.3872   8.3872  12.3978  15.8174
    15.8174  18.0934

          k = 0.5334-0.5334-0.5334 (  1308 PWs)   bands (ev):

   -37.9958 -37.9958 -37.9942 -37.9840 -37.9840  -4.1321   2.1673   2.1673
     2.6509   2.6509   2.7431   2.9007   8.2419   8.2419  12.2908  15.7063
    15.7063  18.3564

          k = 0.0000 0.0000 0.2667 (  1315 PWs)   bands (ev):

   -37.9972 -37.9972 -37.9972 -37.9892 -37.9863  -5.1112   2.0006   2.0807
     2.0807   2.5990   2.6315   8.0819   8.8267   8.8267  13.0026  14.2893
    15.9924  15.9924

          k =-0.1334 0.1334 0.4001 (  1325 PWs)   bands (ev):

   -38.0008 -37.9979 -37.9976 -37.9912 -37.9877  -4.8111   1.9877   2.1338
     2.1365   2.5882   2.6417   6.4618   8.3056   8.4144  13.5011  14.4509
    16.4554  16.7052

          k =-0.2667 0.2667 0.5334 (  1306 PWs)   bands (ev):

   -37.9978 -37.9947 -37.9941 -37.9858 -37.9838  -4.3833   2.0713   2.1864
     2.2077   2.6157   2.6542   4.6520   7.8543   7.9561  13.2803  15.2160
    16.7339  16.9090

          k = 0.6668-0.6668-0.4001 (  1314 PWs)   bands (ev):

   -37.9970 -37.9956 -37.9951 -37.9863 -37.9861  -4.0817   2.1543   2.2037
     2.4812   2.6538   2.7605   3.2734   7.3951   7.9205  13.1613  15.1704
    16.3908  18.5738

          k = 0.5334-0.5334-0.2667 (  1311 PWs)   bands (ev):

   -37.9970 -37.9959 -37.9945 -37.9856 -37.9855  -4.1521   2.1639   2.1909
     2.3788   2.6254   2.6837   3.6718   7.2261   8.2105  13.2483  15.3469
    16.1849  18.4361

          k = 0.4001-0.4001-0.1334 (  1322 PWs)   bands (ev):

   -37.9995 -37.9977 -37.9963 -37.9904 -37.9865  -4.5313   2.0815   2.1483
     2.1538   2.5975   2.6515   5.2215   7.4432   8.7080  13.4726  15.7138
    16.0539  16.6925

          k = 0.2667-0.2667 0.0000 (  1321 PWs)   bands (ev):

   -37.9989 -37.9985 -37.9984 -37.9885 -37.9869  -4.9372   2.0162   2.0912
     2.1075   2.5991   2.6313   6.9152   8.1760   9.1587  13.2802  15.0736
    15.6126  16.3278

          k = 0.0000 0.0000 0.5334 (  1299 PWs)   bands (ev):

   -37.9958 -37.9945 -37.9945 -37.9851 -37.9832  -4.6061   1.9255   2.2041
     2.2041   2.5688   2.6599   6.2603   7.7023   7.7023  13.0442  13.9537
    17.9486  17.9486

          k =-0.1334 0.1334 0.6668 (  1307 PWs)   bands (ev):

   -38.0002 -37.9949 -37.9938 -37.9867 -37.9829  -4.2536   1.9455   2.2710
     2.2784   2.6073   2.6721   5.0978   7.0088   7.2958  12.9867  14.1328
    17.4545  18.5040

          k = 0.8001-0.8001-0.2667 (  1314 PWs)   bands (ev):

   -37.9992 -37.9947 -37.9943 -37.9878 -37.9856  -3.9487   2.0684   2.2972
     2.3990   2.6645   2.7852   3.8918   6.2128   7.2533  13.0618  15.4690
    17.3583  18.1364

          k = 0.6668-0.6668-0.1334 (  1309 PWs)   bands (ev):

   -37.9978 -37.9943 -37.9938 -37.9862 -37.9848  -3.9124   2.1386   2.2769
     2.5322   2.6277   2.8242   3.6158   5.7564   7.5938  13.3823  16.1051
    17.6104  18.2687

          k = 0.5334-0.5334 0.0000 (  1312 PWs)   bands (ev):

   -37.9973 -37.9964 -37.9961 -37.9864 -37.9855  -4.1718   2.1618   2.2176
     2.2685   2.5966   2.6803   4.5601   6.0347   8.1800  13.9180  16.1455
    16.6922  16.9387

          k = 0.0000 0.0000 0.8001 (  1303 PWs)   bands (ev):

   -37.9991 -37.9915 -37.9915 -37.9868 -37.9855  -4.0106   1.8792   2.3598
     2.3598   2.6471   2.6882   4.6625   6.7969   6.7969  12.1970  13.1431
    20.2899  20.2899

          k = 0.9335-0.9335-0.1334 (  1307 PWs)   bands (ev):

   -38.0007 -37.9926 -37.9898 -37.9885 -37.9854  -3.7964   1.9365   2.3967
     2.4173   2.6851   2.8309   4.0109   6.0732   6.6753  12.3597  13.5448
    19.7749  20.4190

          k = 0.8001-0.8001 0.0000 (  1306 PWs)   bands (ev):

   -37.9993 -37.9932 -37.9912 -37.9872 -37.9844  -3.7573   2.0586   2.3636
     2.4915   2.6531   3.0328   3.6771   5.2949   6.9831  12.7460  15.4063
    19.1848  19.3146

          k = 0.0000 0.0000-1.0668 (  1298 PWs)   bands (ev):

   -37.9998 -37.9905 -37.9905 -37.9865 -37.9827  -3.7265   1.8740   2.4378
     2.4378   2.7000   2.8690   3.8075   6.4509   6.4509  11.9019  12.7493
    21.7498  22.0717

          k = 0.0000 0.2667 0.5334 (  1315 PWs)   bands (ev):

   -37.9994 -37.9963 -37.9962 -37.9872 -37.9862  -4.4814   2.0030   2.1831
     2.2107   2.5883   2.6601   5.5425   7.0566   8.1679  14.2033  14.3545
    16.0692  17.6583

          k = 0.9335-0.6668-0.4001 (  1310 PWs)   bands (ev):

   -37.9976 -37.9963 -37.9936 -37.9862 -37.9850  -4.1073   2.1224   2.2121
     2.3391   2.6312   2.6895   4.2544   6.4226   7.6674  14.1671  14.9758
    16.3400  18.1254

          k = 0.8001-0.5334-0.2667 (  1316 PWs)   bands (ev):

   -37.9973 -37.9966 -37.9951 -37.9866 -37.9864  -3.9355   2.1608   2.2402
     2.5235   2.6252   2.9187   3.3451   6.2965   7.4138  14.1718  14.7464
    17.3188  18.7000

          k = 1.0668-0.8001-0.2667 (  1314 PWs)   bands (ev):

   -38.0008 -37.9938 -37.9938 -37.9892 -37.9849  -3.9617   1.9962   2.3030
     2.3862   2.6661   2.7192   4.4145   6.2400   6.8161  13.3256  14.1091
    17.3347  20.3080

          k = 0.9335-0.6668-0.1334 (  1305 PWs)   bands (ev):

   -37.9966 -37.9938 -37.9920 -37.9865 -37.9844  -3.7864   2.1036   2.3280
     2.4893   2.6269   2.9748   3.7558   5.5884   6.6120  13.7450  15.4889
    17.0057  19.0852

          k = 0.8001-0.5334 0.0000 (  1306 PWs)   bands (ev):

   -37.9961 -37.9951 -37.9920 -37.9859 -37.9848  -3.8524   2.1534   2.2770
     2.5233   2.6018   2.8516   3.8993   5.4495   7.0258  14.2381  15.8690
    16.4692  18.9696

          k = 0.0000 0.2667-1.0668 (  1302 PWs)   bands (ev):

   -37.9990 -37.9907 -37.9906 -37.9874 -37.9846  -3.7224   1.9940   2.3993
     2.4504   2.6657   2.9872   3.7671   6.0632   6.1044  12.9919  13.8280
    19.4206  19.6038

          k = 0.0000 0.5334-1.0668 (  1316 PWs)   bands (ev):

   -37.9960 -37.9959 -37.9915 -37.9897 -37.9881  -3.7183   2.1386   2.3706
     2.5052   2.5761   3.1088   3.7143   5.7144   5.8008  14.8653  15.8490
    16.7923  17.0748

     the Fermi energy is    11.3335 ev

!    total energy              =    -645.57772501 Ry
     Harris-Foulkes estimate   =    -645.57772509 Ry
     estimated scf accuracy    <       0.00000009 Ry

     total all-electron energy =     -8452.347720 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -279.79957929 Ry
     hartree contribution      =     159.86322393 Ry
     xc contribution           =     -75.89996887 Ry
     ewald contribution        =    -213.35354785 Ry
     one-center paw contrib.   =    -236.38785737 Ry
     smearing contrib. (-TS)   =       0.00000445 Ry

     convergence has been achieved in  12 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=  112.26
   0.00076311   0.00000000   0.00000000        112.26      0.00      0.00
   0.00000000   0.00076311   0.00000000          0.00    112.26      0.00
   0.00000000   0.00000000   0.00076311          0.00      0.00    112.26


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

     enthalpy old            =    -645.5368067490 Ry
     enthalpy new            =    -645.5777250092 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0448740022 bohr
     Message from routine volume:
     axis vectors are left-handed
     new conv_thr            =       0.0000001000 Ry

     new unit-cell volume =    263.80485 a.u.^3 (    39.09185 Ang^3 )
     density =      6.13126 g/cm^3

CELL_PARAMETERS (alat= 10.71002286)
   0.475292028   0.475292028   0.000000000
   0.475292028  -0.000000000   0.475292028
   0.000000000   0.475292028   0.475292028

ATOMIC_POSITIONS (crystal)
Zn      -0.000000000   0.000000000   0.000000000
Se       0.250000000   0.250000000   0.250000000



     Writing output data file ref0.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   29.15221, renormalised to   28.00000

     total cpu time spent up to now is       31.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.6

     total cpu time spent up to now is       33.3 secs

     total energy              =    -644.45845382 Ry
     Harris-Foulkes estimate   =    -634.88625239 Ry
     estimated scf accuracy    <       0.88773972 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.17E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is       34.8 secs

     total energy              =    -645.56047528 Ry
     Harris-Foulkes estimate   =    -646.65648255 Ry
     estimated scf accuracy    <       2.62939058 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.17E-03,  avg # of iterations =  2.0

     total cpu time spent up to now is       35.9 secs

     total energy              =    -645.63230313 Ry
     Harris-Foulkes estimate   =    -645.75093440 Ry
     estimated scf accuracy    <       0.46995658 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.68E-03,  avg # of iterations =  1.3

     total cpu time spent up to now is       36.8 secs

     total energy              =    -645.61510709 Ry
     Harris-Foulkes estimate   =    -645.64894354 Ry
     estimated scf accuracy    <       0.19408322 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.93E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is       37.6 secs

     total energy              =    -645.59640889 Ry
     Harris-Foulkes estimate   =    -645.61895082 Ry
     estimated scf accuracy    <       0.10346621 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.70E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is       38.5 secs

     total energy              =    -645.58710156 Ry
     Harris-Foulkes estimate   =    -645.59879543 Ry
     estimated scf accuracy    <       0.04730149 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.69E-04,  avg # of iterations =  1.0

     total cpu time spent up to now is       39.3 secs

     total energy              =    -645.58381794 Ry
     Harris-Foulkes estimate   =    -645.58880439 Ry
     estimated scf accuracy    <       0.01754564 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.27E-05,  avg # of iterations =  1.4

     total cpu time spent up to now is       40.2 secs

     total energy              =    -645.58470514 Ry
     Harris-Foulkes estimate   =    -645.58464023 Ry
     estimated scf accuracy    <       0.00515081 Ry

     iteration #  9     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-05,  avg # of iterations =  1.3

     total cpu time spent up to now is       41.1 secs

     total energy              =    -645.58095975 Ry
     Harris-Foulkes estimate   =    -645.58474974 Ry
     estimated scf accuracy    <       0.00550010 Ry

     iteration # 10     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.84E-05,  avg # of iterations =  2.2

     total cpu time spent up to now is       42.3 secs

     total energy              =    -645.58281392 Ry
     Harris-Foulkes estimate   =    -645.58332507 Ry
     estimated scf accuracy    <       0.00109822 Ry

     iteration # 11     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.92E-06,  avg # of iterations =  2.1

     total cpu time spent up to now is       43.3 secs

     total energy              =    -645.58298814 Ry
     Harris-Foulkes estimate   =    -645.58299193 Ry
     estimated scf accuracy    <       0.00001614 Ry

     iteration # 12     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.76E-08,  avg # of iterations =  2.9

     total cpu time spent up to now is       44.5 secs

     total energy              =    -645.58299061 Ry
     Harris-Foulkes estimate   =    -645.58299106 Ry
     estimated scf accuracy    <       0.00000555 Ry

     iteration # 13     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.98E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       45.4 secs

     total energy              =    -645.58298943 Ry
     Harris-Foulkes estimate   =    -645.58299071 Ry
     estimated scf accuracy    <       0.00000483 Ry

     iteration # 14     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.72E-08,  avg # of iterations =  1.9

     total cpu time spent up to now is       46.3 secs

     total energy              =    -645.58298935 Ry
     Harris-Foulkes estimate   =    -645.58298970 Ry
     estimated scf accuracy    <       0.00000123 Ry

     iteration # 15     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       47.4 secs

     total energy              =    -645.58298943 Ry
     Harris-Foulkes estimate   =    -645.58298945 Ry
     estimated scf accuracy    <       0.00000030 Ry

     iteration # 16     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-09,  avg # of iterations =  1.1

     total cpu time spent up to now is       48.3 secs

     total energy              =    -645.58298932 Ry
     Harris-Foulkes estimate   =    -645.58298944 Ry
     estimated scf accuracy    <       0.00000025 Ry

     iteration # 17     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.02E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is       49.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1363 PWs)   bands (ev):

   -38.6054 -38.6054 -38.6054 -38.5906 -38.5906  -5.6341   1.5878   1.5878
     1.5878   2.1232   2.1232   8.7520   8.7520   8.7520  10.6661  14.4585
    14.4585  14.4585

          k =-0.1315 0.1315 0.1315 (  1315 PWs)   bands (ev):

   -38.5953 -38.5920 -38.5920 -38.5832 -38.5832  -5.5016   1.5819   1.6104
     1.6104   2.1209   2.1209   7.3192   8.5499   8.5499  11.5950  14.5448
    14.7708  14.7708

          k =-0.2630 0.2630 0.2630 (  1329 PWs)   bands (ev):

   -38.5985 -38.5956 -38.5956 -38.5868 -38.5868  -5.1517   1.6078   1.6592
     1.6592   2.1226   2.1226   5.2915   8.1291   8.1291  11.8590  15.1993
    15.1993  15.7715

          k =-0.3945 0.3945 0.3945 (  1314 PWs)   bands (ev):

   -38.5941 -38.5941 -38.5865 -38.5826 -38.5826  -4.7460   1.6975   1.6975
     1.8011   2.1392   2.1392   3.5623   7.7697   7.7697  11.6394  15.1578
    15.1578  17.2949

          k = 0.5260-0.5260-0.5260 (  1308 PWs)   bands (ev):

   -38.5915 -38.5915 -38.5887 -38.5787 -38.5787  -4.5557   1.7094   1.7094
     2.1515   2.1515   2.3186   2.4575   7.6330   7.6330  11.5361  15.0568
    15.0568  17.6259

          k = 0.0000 0.0000 0.2630 (  1315 PWs)   bands (ev):

   -38.5929 -38.5929 -38.5929 -38.5866 -38.5824  -5.4572   1.5585   1.6291
     1.6291   2.1050   2.1340   7.4036   8.1858   8.1858  12.1221  13.6571
    15.2929  15.2929

          k =-0.1315 0.1315 0.3945 (  1325 PWs)   bands (ev):

   -38.5983 -38.5941 -38.5935 -38.5895 -38.5844  -5.1785   1.5532   1.6791
     1.6807   2.0956   2.1433   5.8633   7.6979   7.7896  12.6972  13.7473
    15.7557  15.9759

          k =-0.2630 0.2630 0.5260 (  1306 PWs)   bands (ev):

   -38.5937 -38.5897 -38.5897 -38.5805 -38.5787  -4.7842   1.6368   1.7268
     1.7580   2.1209   2.1545   4.1431   7.2576   7.3682  12.5156  14.5287
    16.0248  16.1616

          k = 0.6575-0.6575-0.3945 (  1314 PWs)   bands (ev):

   -38.5931 -38.5910 -38.5904 -38.5819 -38.5818  -4.5089   1.7008   1.7429
     2.0266   2.1542   2.2686   2.8384   6.8230   7.3332  12.3955  14.5234
    15.7090  17.7406

          k = 0.5260-0.5260-0.2630 (  1311 PWs)   bands (ev):

   -38.5930 -38.5918 -38.5889 -38.5812 -38.5808  -4.5730   1.7081   1.7306
     1.9442   2.1287   2.1852   3.2106   6.6664   7.6041  12.4696  14.7019
    15.5119  17.5819

          k = 0.3945-0.3945-0.1315 (  1322 PWs)   bands (ev):

   -38.5962 -38.5939 -38.5922 -38.5885 -38.5822  -4.9203   1.6491   1.6908
     1.7001   2.1038   2.1522   4.6836   6.8802   8.0693  12.6666  15.0265
    15.3740  15.9119

          k = 0.2630-0.2630 0.0000 (  1321 PWs)   bands (ev):

   -38.5952 -38.5949 -38.5949 -38.5857 -38.5832  -5.2956   1.5776   1.6383
     1.6545   2.1051   2.1340   6.2964   7.5803   8.4898  12.4239  14.3735
    14.9444  15.6109

          k = 0.0000 0.0000 0.5260 (  1299 PWs)   bands (ev):

   -38.5907 -38.5891 -38.5891 -38.5806 -38.5779  -4.9886   1.5001   1.7429
     1.7429   2.0788   2.1597   5.6414   7.1318   7.1318  12.4481  13.1761
    17.1576  17.3020

          k =-0.1315 0.1315 0.6575 (  1307 PWs)   bands (ev):

   -38.5971 -38.5899 -38.5884 -38.5830 -38.5771  -4.6642   1.5270   1.8043
     1.8134   2.1153   2.1707   4.5441   6.4716   6.7484  12.3719  13.4111
    16.6518  17.7085

          k = 0.7890-0.7890-0.2630 (  1314 PWs)   bands (ev):

   -38.5958 -38.5895 -38.5891 -38.5843 -38.5815  -4.3860   1.6375   1.8283
     1.9320   2.1639   2.2837   3.4222   5.7075   6.7074  12.4272  14.6927
    16.5774  17.3784

          k = 0.6575-0.6575-0.1315 (  1309 PWs)   bands (ev):

   -38.5944 -38.5890 -38.5884 -38.5814 -38.5804  -4.3532   1.6925   1.8093
     2.0528   2.1311   2.3315   3.1698   5.2735   7.0266  12.7233  15.2957
    16.8743  17.4359

          k = 0.5260-0.5260 0.0000 (  1312 PWs)   bands (ev):

   -38.5939 -38.5916 -38.5915 -38.5818 -38.5814  -4.5900   1.7091   1.7546
     1.8315   2.1032   2.1802   4.0405   5.5514   7.5760  13.1875  15.3681
    15.9097  16.2195

          k = 0.0000 0.0000 0.7890 (  1303 PWs)   bands (ev):

   -38.5953 -38.5850 -38.5850 -38.5830 -38.5813  -4.4416   1.4729   1.8850
     1.8850   2.1544   2.1853   4.1208   6.2788   6.2788  11.6251  12.4903
    19.2181  19.4010

          k = 0.9205-0.9205-0.1315 (  1307 PWs)   bands (ev):

   -38.5977 -38.5868 -38.5854 -38.5824 -38.5811  -4.2466   1.5282   1.9185
     1.9385   2.1826   2.3236   3.5149   5.5972   6.1641  11.7739  12.8777
    18.8496  19.5539

          k = 0.7890-0.7890 0.0000 (  1306 PWs)   bands (ev):

   -38.5959 -38.5874 -38.5845 -38.5834 -38.5798  -4.2114   1.6308   1.8884
     2.0074   2.1540   2.5002   3.2330   4.8554   6.4529  12.1379  14.6512
    18.3274  18.5036

          k = 0.0000 0.0000-1.0520 (  1298 PWs)   bands (ev):

   -38.5962 -38.5835 -38.5835 -38.5823 -38.5773  -4.1832   1.4750   1.9555
     1.9555   2.1960   2.3567   3.3238   5.9534   5.9534  11.3390  12.1164
    20.6876  21.0750

          k = 0.0000 0.2630 0.5260 (  1315 PWs)   bands (ev):

   -38.5960 -38.5925 -38.5916 -38.5834 -38.5820  -4.8739   1.5745   1.7252
     1.7510   2.0963   2.1599   4.9724   6.5242   7.5628  13.4965  13.5572
    15.4139  16.8765

          k = 0.9205-0.6575-0.3945 (  1310 PWs)   bands (ev):

   -38.5934 -38.5920 -38.5879 -38.5820 -38.5806  -4.5309   1.6817   1.7544
     1.8819   2.1356   2.1903   3.7594   5.9089   7.0963  13.4023  14.2949
    15.6066  17.3471

          k = 0.7890-0.5260-0.2630 (  1316 PWs)   bands (ev):

   -38.5933 -38.5928 -38.5901 -38.5826 -38.5821  -4.3746   1.7098   1.7790
     2.0476   2.1294   2.4030   2.9314   5.7793   6.8604  13.3831  14.1248
    16.5313  17.8892

          k = 1.0520-0.7890-0.2630 (  1314 PWs)   bands (ev):

   -38.5979 -38.5886 -38.5883 -38.5863 -38.5802  -4.3972   1.5779   1.8352
     1.9120   2.1662   2.2207   3.8933   5.7517   6.2979  12.7057  13.3960
    16.5441  19.4142

          k = 0.9205-0.6575-0.1315 (  1305 PWs)   bands (ev):

   -38.5920 -38.5885 -38.5864 -38.5817 -38.5797  -4.2379   1.6687   1.8577
     2.0084   2.1314   2.4535   3.2988   5.1287   6.1063  13.0929  14.7120
    16.2536  18.2714

          k = 0.7890-0.5260 0.0000 (  1306 PWs)   bands (ev):

   -38.5913 -38.5904 -38.5857 -38.5815 -38.5803  -4.2981   1.7075   1.8132
     2.0423   2.1089   2.3515   3.4237   4.9966   6.4947  13.5506  15.0854
    15.7147  18.2052

          k =-0.0000 0.2630-1.0520 (  1302 PWs)   bands (ev):

   -38.5952 -38.5840 -38.5838 -38.5836 -38.5801  -4.1794   1.5788   1.9201
     1.9700   2.1656   2.4605   3.2986   5.5985   5.6176  12.3834  13.1399
    18.5724  18.7166

          k = 0.0000 0.5260-1.0520 (  1316 PWs)   bands (ev):

   -38.5912 -38.5911 -38.5872 -38.5854 -38.5851  -4.1757   1.6978   1.8935
     2.0312   2.0827   2.5651   3.2658   5.2804   5.3190  14.1963  14.9785
    16.0283  16.4117

     the Fermi energy is    10.4371 ev

!    total energy              =    -645.58298935 Ry
     Harris-Foulkes estimate   =    -645.58298935 Ry
     estimated scf accuracy    <          4.0E-09 Ry

     total all-electron energy =     -8452.352984 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -284.70502590 Ry
     hartree contribution      =     161.74767801 Ry
     xc contribution           =     -75.85240973 Ry
     ewald contribution        =    -210.38553835 Ry
     one-center paw contrib.   =    -236.38769565 Ry
     smearing contrib. (-TS)   =       0.00000227 Ry

     convergence has been achieved in  17 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   23.80
   0.00016177  -0.00000000   0.00000000         23.80     -0.00      0.00
  -0.00000000   0.00016177  -0.00000000         -0.00     23.80     -0.00
   0.00000000  -0.00000000   0.00016177          0.00     -0.00     23.80


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

     enthalpy old            =    -645.5777250092 Ry
     enthalpy new            =    -645.5829893513 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0125986078 bohr
     Message from routine volume:
     axis vectors are left-handed
     new conv_thr            =       0.0000001000 Ry

     new unit-cell volume =    266.88618 a.u.^3 (    39.54845 Ang^3 )
     density =      6.06047 g/cm^3

CELL_PARAMETERS (alat= 10.71002286)
   0.477135394   0.477135394   0.000000000
   0.477135394  -0.000000000   0.477135394
   0.000000000   0.477135394   0.477135394

ATOMIC_POSITIONS (crystal)
Zn      -0.000000000   0.000000000   0.000000000
Se       0.250000000   0.250000000   0.250000000



     Writing output data file ref0.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   28.32323, renormalised to   28.00000

     total cpu time spent up to now is       52.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  4.0

     total cpu time spent up to now is       54.1 secs

     total energy              =    -645.52378388 Ry
     Harris-Foulkes estimate   =    -642.52153646 Ry
     estimated scf accuracy    <       0.04421350 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-04,  avg # of iterations =  3.0

     total cpu time spent up to now is       55.6 secs

     total energy              =    -645.57509859 Ry
     Harris-Foulkes estimate   =    -645.64150598 Ry
     estimated scf accuracy    <       0.17266714 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.58E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is       56.7 secs

     total energy              =    -645.58639831 Ry
     Harris-Foulkes estimate   =    -645.59078542 Ry
     estimated scf accuracy    <       0.02080987 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.43E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is       57.6 secs

     total energy              =    -645.58475149 Ry
     Harris-Foulkes estimate   =    -645.58685053 Ry
     estimated scf accuracy    <       0.01062537 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.79E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is       58.4 secs

     total energy              =    -645.58413595 Ry
     Harris-Foulkes estimate   =    -645.58499660 Ry
     estimated scf accuracy    <       0.00499975 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.79E-05,  avg # of iterations =  1.0

     total cpu time spent up to now is       59.3 secs

     total energy              =    -645.58354495 Ry
     Harris-Foulkes estimate   =    -645.58421146 Ry
     estimated scf accuracy    <       0.00278116 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.93E-06,  avg # of iterations =  1.0

     total cpu time spent up to now is       60.1 secs

     total energy              =    -645.58312796 Ry
     Harris-Foulkes estimate   =    -645.58362561 Ry
     estimated scf accuracy    <       0.00113331 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.05E-06,  avg # of iterations =  2.1

     total cpu time spent up to now is       61.2 secs

     total energy              =    -645.58326627 Ry
     Harris-Foulkes estimate   =    -645.58326254 Ry
     estimated scf accuracy    <       0.00007901 Ry

     iteration #  9     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-07,  avg # of iterations =  1.7

     total cpu time spent up to now is       62.1 secs

     total energy              =    -645.58329186 Ry
     Harris-Foulkes estimate   =    -645.58326863 Ry
     estimated scf accuracy    <       0.00008888 Ry

     iteration # 10     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       63.0 secs

     total energy              =    -645.58320468 Ry
     Harris-Foulkes estimate   =    -645.58329402 Ry
     estimated scf accuracy    <       0.00015699 Ry

     iteration # 11     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.82E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is       64.1 secs

     total energy              =    -645.58323829 Ry
     Harris-Foulkes estimate   =    -645.58323833 Ry
     estimated scf accuracy    <       0.00000015 Ry

     iteration # 12     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.31E-10,  avg # of iterations =  2.6

     total cpu time spent up to now is       65.3 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1363 PWs)   bands (ev):

   -38.7669 -38.7669 -38.7669 -38.7517 -38.7517  -5.7234   1.4657   1.4657
     1.4657   1.9880   1.9880   8.5685   8.5685   8.5685  10.4306  14.2845
    14.2845  14.2845

          k =-0.1310 0.1310 0.1310 (  1315 PWs)   bands (ev):

   -38.7557 -38.7521 -38.7521 -38.7435 -38.7435  -5.5935   1.4608   1.4878
     1.4878   1.9858   1.9858   7.1458   8.3707   8.3707  11.3654  14.3571
    14.5920  14.5920

          k =-0.2620 0.2620 0.2620 (  1329 PWs)   bands (ev):

   -38.7592 -38.7561 -38.7561 -38.7475 -38.7475  -5.2508   1.4894   1.5355
     1.5355   1.9875   1.9875   5.1421   7.9579   7.9579  11.6482  15.0166
    15.0166  15.5503

          k =-0.3930 0.3930 0.3930 (  1314 PWs)   bands (ev):

   -38.7546 -38.7546 -38.7460 -38.7426 -38.7426  -4.8545   1.5730   1.5730
     1.6846   2.0036   2.0036   3.4346   7.6047   7.6047  11.4353  14.9801
    14.9801  17.0771

          k = 0.5240-0.5240-0.5240 (  1308 PWs)   bands (ev):

   -38.7517 -38.7517 -38.7484 -38.7384 -38.7384  -4.6691   1.5847   1.5847
     2.0155   2.0155   2.1871   2.3547   7.4703   7.4703  11.3333  14.8818
    14.8818  17.4270

          k = 0.0000 0.0000 0.2620 (  1315 PWs)   bands (ev):

   -38.7531 -38.7531 -38.7531 -38.7473 -38.7425  -5.5500   1.4381   1.5062
     1.5062   1.9704   1.9986   7.2223   8.0145   8.0145  11.8854  13.4872
    15.1049  15.1049

          k =-0.1310 0.1310 0.3930 (  1325 PWs)   bands (ev):

   -38.7591 -38.7544 -38.7538 -38.7503 -38.7448  -5.2770   1.4348   1.5553
     1.5566   1.9614   2.0076   5.7030   7.5354   7.6228  12.4776  13.5610
    15.5669  15.7798

          k =-0.2620 0.2620 0.5240 (  1306 PWs)   bands (ev):

   -38.7539 -38.7499 -38.7496 -38.7401 -38.7385  -4.8917   1.5177   1.6016
     1.6358   1.9862   2.0185   4.0072   7.0983   7.2110  12.3086  14.3440
    15.8339  15.9606

          k = 0.6550-0.6550-0.3930 (  1314 PWs)   bands (ev):

   -38.7534 -38.7511 -38.7505 -38.7420 -38.7417  -4.6233   1.5771   1.6173
     1.9008   2.0181   2.1343   2.7244   6.6702   7.1762  12.1887  14.3498
    15.5253  17.5152

          k = 0.5240-0.5240-0.2620 (  1311 PWs)   bands (ev):

   -38.7533 -38.7521 -38.7487 -38.7412 -38.7407  -4.6857   1.5840   1.6053
     1.8245   1.9935   2.0497   3.0883   6.5169   7.4421  12.2596  14.5285
    15.3306  17.3510

          k = 0.3930-0.3930-0.1310 (  1322 PWs)   bands (ev):

   -38.7567 -38.7542 -38.7525 -38.7493 -38.7422  -5.0246   1.5309   1.5663
     1.5768   1.9694   2.0163   4.5398   6.7297   7.8987  12.4490  14.8407
    15.1909  15.7030

          k = 0.2620-0.2620 0.0000 (  1321 PWs)   bands (ev):

   -38.7556 -38.7554 -38.7554 -38.7462 -38.7434  -5.3917   1.4581   1.5149
     1.5311   1.9706   1.9986   6.1309   7.4208   8.3111  12.1931  14.1857
    14.7645  15.4183

          k = 0.0000 0.0000 0.5240 (  1299 PWs)   bands (ev):

   -38.7505 -38.7489 -38.7489 -38.7406 -38.7376  -5.0912   1.3842   1.6174
     1.6174   1.9454   2.0236   5.4761   6.9792   6.9792  12.2877  12.9641
    16.9448  17.0894

          k =-0.1310 0.1310 0.6550 (  1307 PWs)   bands (ev):

   -38.7576 -38.7498 -38.7482 -38.7433 -38.7366  -4.7742   1.4128   1.6773
     1.6869   1.9813   2.0343   4.3961   6.3281   6.6020  12.2058  13.2151
    16.4378  17.4941

          k = 0.7859-0.7859-0.2620 (  1314 PWs)   bands (ev):

   -38.7563 -38.7494 -38.7490 -38.7447 -38.7416  -4.5030   1.5196   1.7006
     1.8046   2.0277   2.1472   3.2971   5.5728   6.5615  12.2552  14.4830
    16.3689  17.1740

          k = 0.6550-0.6550-0.1310 (  1309 PWs)   bands (ev):

   -38.7549 -38.7489 -38.7482 -38.7413 -38.7405  -4.4712   1.5707   1.6821
     1.9217   1.9958   2.1966   3.0518   5.1448   6.8750  12.5442  15.0791
    16.6758  17.2116

          k = 0.5240-0.5240 0.0000 (  1312 PWs)   bands (ev):

   -38.7544 -38.7516 -38.7515 -38.7418 -38.7415  -4.7020   1.5856   1.6286
     1.7120   1.9688   2.0441   3.9021   5.4222   7.4145  12.9881  15.1613
    15.6994  16.0258

          k = 0.0000 0.0000 0.7859 (  1303 PWs)   bands (ev):

   -38.7556 -38.7444 -38.7444 -38.7432 -38.7414  -4.5570   1.3619   1.7558
     1.7558   2.0202   2.0485   3.9761   6.1403   6.1403  11.4715  12.3132
    18.9523  19.1615

          k = 0.9169-0.9169-0.1310 (  1307 PWs)   bands (ev):

   -38.7583 -38.7465 -38.7459 -38.7416 -38.7411  -4.3671   1.4165   1.7883
     1.8081   2.0459   2.1855   3.3825   5.4699   6.0274  11.6163  12.6972
    18.6013  19.3201

          k = 0.7859-0.7859 0.0000 (  1306 PWs)   bands (ev):

   -38.7564 -38.7471 -38.7439 -38.7436 -38.7397  -4.3329   1.5138   1.7590
     1.8756   2.0182   2.3555   3.1144   4.7382   6.3112  11.9738  14.4470
    18.0983  18.2847

          k = 0.0000 0.0000-1.0479 (  1298 PWs)   bands (ev):

   -38.7566 -38.7428 -38.7428 -38.7424 -38.7370  -4.3054   1.3658   1.8243
     1.8243   2.0589   2.2172   3.1947   5.8204   5.8204  11.1880  11.9450
    20.4033  20.8064

          k = 0.0000 0.2620 0.5240 (  1315 PWs)   bands (ev):

   -38.7565 -38.7528 -38.7517 -38.7436 -38.7420  -4.9792   1.4576   1.6005
     1.6258   1.9623   2.0238   4.8201   6.3817   7.4011  13.2689  13.3792
    15.2376  16.6664

          k = 0.9169-0.6550-0.3930 (  1310 PWs)   bands (ev):

   -38.7536 -38.7522 -38.7476 -38.7421 -38.7406  -4.6444   1.5611   1.6296
     1.7575   2.0006   2.0545   3.6275   5.7717   6.9436  13.1937  14.1126
    15.4102  17.1375

          k = 0.7859-0.5240-0.2620 (  1316 PWs)   bands (ev):

   -38.7536 -38.7531 -38.7501 -38.7428 -38.7422  -4.4921   1.5868   1.6533
     1.9173   1.9943   2.2624   2.8220   5.6413   6.7124  13.1700  13.9574
    16.3195  17.6706

          k = 1.0479-0.7859-0.2620 (  1314 PWs)   bands (ev):

   -38.7586 -38.7486 -38.7481 -38.7468 -38.7401  -4.5138   1.4635   1.7077
     1.7830   2.0301   2.0850   3.7543   5.6211   6.1593  12.5392  13.2020
    16.3324  19.1734

          k = 0.9169-0.6550-0.1310 (  1305 PWs)   bands (ev):

   -38.7521 -38.7485 -38.7462 -38.7414 -38.7396  -4.3586   1.5498   1.7295
     1.8774   1.9964   2.3115   3.1772   5.0060   5.9710  12.9167  14.5018
    16.0519  18.0528

          k = 0.7859-0.5240-0.0000 (  1306 PWs)   bands (ev):

   -38.7513 -38.7504 -38.7452 -38.7415 -38.7403  -4.4174   1.5857   1.6867
     1.9110   1.9747   2.2151   3.2976   4.8757   6.3527  13.3635  14.8745
    15.5128  17.9998

          k =-0.0000 0.2620-1.0479 (  1302 PWs)   bands (ev):

   -38.7555 -38.7441 -38.7433 -38.7428 -38.7401  -4.3017   1.4651   1.7897
     1.8393   2.0295   2.3172   3.1736   5.4741   5.4875  12.2200  12.9533
    18.3433  18.4786

          k = 0.0000 0.5240-1.0479 (  1316 PWs)   bands (ev):

   -38.7512 -38.7511 -38.7478 -38.7460 -38.7446  -4.2980   1.5773   1.7637
     1.9018   1.9484   2.4176   3.1464   5.1641   5.1903  14.0167  14.7435
    15.8222  16.2335

     the Fermi energy is    10.2015 ev

!    total energy              =    -645.58323837 Ry
     Harris-Foulkes estimate   =    -645.58323842 Ry
     estimated scf accuracy    <       0.00000010 Ry

     total all-electron energy =     -8452.353233 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -286.04811191 Ry
     hartree contribution      =     162.26506701 Ry
     xc contribution           =     -75.83945009 Ry
     ewald contribution        =    -209.57273412 Ry
     one-center paw contrib.   =    -236.38801152 Ry
     smearing contrib. (-TS)   =       0.00000227 Ry

     convergence has been achieved in  12 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -3.11
  -0.00002112  -0.00000000  -0.00000000         -3.11     -0.00     -0.00
  -0.00000000  -0.00002112  -0.00000000         -0.00     -3.11     -0.00
  -0.00000000  -0.00000000  -0.00002112         -0.00     -0.00     -3.11


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

     enthalpy old            =    -645.5829893513 Ry
     enthalpy new            =    -645.5832383658 Ry

     CASE: enthalpy_new < enthalpy_old

     new trust radius        =       0.0014674641 bohr
     Message from routine volume:
     axis vectors are left-handed
     new conv_thr            =       0.0000001000 Ry

     new unit-cell volume =    266.52674 a.u.^3 (    39.49519 Ang^3 )
     density =      6.06864 g/cm^3

CELL_PARAMETERS (alat= 10.71002286)
   0.476921097   0.476921097   0.000000000
   0.476921097  -0.000000000   0.476921097
   0.000000000   0.476921097   0.476921097

ATOMIC_POSITIONS (crystal)
Zn      -0.000000000   0.000000000   0.000000000
Se       0.250000000   0.250000000   0.250000000



     Writing output data file ref0.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   27.96224, renormalised to   28.00000

     total cpu time spent up to now is       68.5 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       69.8 secs

     total energy              =    -645.58252843 Ry
     Harris-Foulkes estimate   =    -645.94267582 Ry
     estimated scf accuracy    <       0.00051690 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-06,  avg # of iterations =  3.0

     total cpu time spent up to now is       71.3 secs

     total energy              =    -645.58309703 Ry
     Harris-Foulkes estimate   =    -645.58393961 Ry
     estimated scf accuracy    <       0.00227210 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.85E-06,  avg # of iterations =  2.2

     total cpu time spent up to now is       72.4 secs

     total energy              =    -645.58327492 Ry
     Harris-Foulkes estimate   =    -645.58332244 Ry
     estimated scf accuracy    <       0.00022689 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.10E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       73.3 secs

     total energy              =    -645.58325258 Ry
     Harris-Foulkes estimate   =    -645.58327992 Ry
     estimated scf accuracy    <       0.00012296 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  4.39E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       74.1 secs

     total energy              =    -645.58324354 Ry
     Harris-Foulkes estimate   =    -645.58325591 Ry
     estimated scf accuracy    <       0.00005276 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.88E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       75.0 secs

     total energy              =    -645.58323898 Ry
     Harris-Foulkes estimate   =    -645.58324505 Ry
     estimated scf accuracy    <       0.00002192 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  7.83E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       75.8 secs

     total energy              =    -645.58324218 Ry
     Harris-Foulkes estimate   =    -645.58323988 Ry
     estimated scf accuracy    <       0.00000744 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       76.7 secs

     total energy              =    -645.58323653 Ry
     Harris-Foulkes estimate   =    -645.58324247 Ry
     estimated scf accuracy    <       0.00001417 Ry

     iteration #  9     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.66E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       77.7 secs

     total energy              =    -645.58323795 Ry
     Harris-Foulkes estimate   =    -645.58323785 Ry
     estimated scf accuracy    <       0.00000158 Ry

     iteration # 10     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.65E-09,  avg # of iterations =  1.0

     total cpu time spent up to now is       78.6 secs

     total energy              =    -645.58323689 Ry
     Harris-Foulkes estimate   =    -645.58323796 Ry
     estimated scf accuracy    <       0.00000186 Ry

     iteration # 11     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.65E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is       79.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1363 PWs)   bands (ev):

   -38.7506 -38.7506 -38.7506 -38.7354 -38.7354  -5.7141   1.4792   1.4792
     1.4792   2.0032   2.0032   8.5887   8.5887   8.5887  10.4571  14.3042
    14.3042  14.3042

          k =-0.1310 0.1310 0.1310 (  1315 PWs)   bands (ev):

   -38.7395 -38.7359 -38.7359 -38.7273 -38.7273  -5.5839   1.4743   1.5014
     1.5014   2.0009   2.0009   7.1650   8.3905   8.3905  11.3912  14.3784
    14.6122  14.6122

          k =-0.2621 0.2621 0.2621 (  1329 PWs)   bands (ev):

   -38.7429 -38.7398 -38.7398 -38.7312 -38.7312  -5.2404   1.5026   1.5492
     1.5492   2.0027   2.0027   5.1587   7.9767   7.9767  11.6720  15.0373
    15.0373  15.5752

          k =-0.3931 0.3931 0.3931 (  1314 PWs)   bands (ev):

   -38.7384 -38.7384 -38.7299 -38.7264 -38.7264  -4.8431   1.5868   1.5868
     1.6976   2.0188   2.0188   3.4487   7.6228   7.6228  11.4584  15.0003
    15.0003  17.1018

          k = 0.5242-0.5242-0.5242 (  1308 PWs)   bands (ev):

   -38.7355 -38.7355 -38.7323 -38.7223 -38.7223  -4.6572   1.5986   1.5986
     2.0307   2.0307   2.2020   2.3657   7.4882   7.4882  11.3562  14.9017
    14.9017  17.4497

          k = 0.0000 0.0000 0.2621 (  1315 PWs)   bands (ev):

   -38.7369 -38.7369 -38.7369 -38.7310 -38.7263  -5.5403   1.4514   1.5198
     1.5198   1.9855   2.0137   7.2424   8.0334   8.0334  11.9120  13.5065
    15.1261  15.1261

          k =-0.1310 0.1310 0.3931 (  1325 PWs)   bands (ev):

   -38.7429 -38.7382 -38.7376 -38.7341 -38.7285  -5.2667   1.4480   1.5690
     1.5704   1.9764   2.0228   5.7208   7.5533   7.6412  12.5024  13.5820
    15.5884  15.8020

          k =-0.2621 0.2621 0.5242 (  1306 PWs)   bands (ev):

   -38.7377 -38.7337 -38.7334 -38.7240 -38.7224  -4.8803   1.5310   1.6155
     1.6494   2.0013   2.0338   4.0223   7.1159   7.2284  12.3320  14.3650
    15.8555  15.9834

          k = 0.6552-0.6552-0.3931 (  1314 PWs)   bands (ev):

   -38.7372 -38.7349 -38.7343 -38.7258 -38.7256  -4.6112   1.5909   1.6313
     1.9148   2.0334   2.1493   2.7369   6.6871   7.1935  12.2121  14.3695
    15.5462  17.5408

          k = 0.5242-0.5242-0.2621 (  1311 PWs)   bands (ev):

   -38.7371 -38.7359 -38.7325 -38.7250 -38.7245  -4.6738   1.5978   1.6192
     1.8378   2.0086   2.0648   3.1018   6.5334   7.4599  12.2833  14.5483
    15.3512  17.3771

          k = 0.3931-0.3931-0.1310 (  1322 PWs)   bands (ev):

   -38.7405 -38.7380 -38.7363 -38.7330 -38.7260  -5.0136   1.5441   1.5801
     1.5905   1.9845   2.0316   4.5557   6.7463   7.9175  12.4736  14.8618
    15.2117  15.7266

          k = 0.2621-0.2621 0.0000 (  1321 PWs)   bands (ev):

   -38.7394 -38.7391 -38.7391 -38.7300 -38.7272  -5.3816   1.4714   1.5286
     1.5448   1.9857   2.0138   6.1493   7.4384   8.3308  12.2191  14.2069
    14.7849  15.4401

          k = 0.0000 0.0000 0.5242 (  1299 PWs)   bands (ev):

   -38.7344 -38.7328 -38.7328 -38.7244 -38.7215  -5.0804   1.3970   1.6313
     1.6313   1.9603   2.0388   5.4945   6.9960   6.9960  12.3059  12.9881
    16.9689  17.1135

          k =-0.1310 0.1310 0.6552 (  1307 PWs)   bands (ev):

   -38.7414 -38.7336 -38.7321 -38.7271 -38.7205  -4.7626   1.4254   1.6914
     1.7009   1.9963   2.0496   4.4125   6.3439   6.6182  12.2247  13.2373
    16.4620  17.5184

          k = 0.7863-0.7863-0.2621 (  1314 PWs)   bands (ev):

   -38.7400 -38.7333 -38.7328 -38.7285 -38.7254  -4.4907   1.5327   1.7148
     1.8188   2.0429   2.1624   3.3109   5.5876   6.5775  12.2748  14.5067
    16.3925  17.1972

          k = 0.6552-0.6552-0.1310 (  1309 PWs)   bands (ev):

   -38.7386 -38.7327 -38.7320 -38.7251 -38.7243  -4.4587   1.5842   1.6962
     1.9364   2.0110   2.2117   3.0648   5.1590   6.8917  12.5646  15.1035
    16.6983  17.2370

          k = 0.5242-0.5242 0.0000 (  1312 PWs)   bands (ev):

   -38.7382 -38.7354 -38.7354 -38.7256 -38.7253  -4.6902   1.5994   1.6426
     1.7253   1.9838   2.0593   3.9174   5.4365   7.4323  13.0107  15.1846
    15.7232  16.0478

          k = 0.0000 0.0000 0.7863 (  1303 PWs)   bands (ev):

   -38.7394 -38.7283 -38.7283 -38.7270 -38.7252  -4.5448   1.3742   1.7702
     1.7702   2.0352   2.0638   3.9922   6.1555   6.1555  11.4890  12.3334
    18.9823  19.1886

          k = 0.9173-0.9173-0.1310 (  1307 PWs)   bands (ev):

   -38.7421 -38.7304 -38.7297 -38.7255 -38.7249  -4.3544   1.4289   1.8028
     1.8226   2.0612   2.2009   3.3972   5.4839   6.0425  11.6343  12.7177
    18.6294  19.3466

          k = 0.7863-0.7863 0.0000 (  1306 PWs)   bands (ev):

   -38.7401 -38.7310 -38.7278 -38.7274 -38.7236  -4.3201   1.5268   1.7734
     1.8903   2.0334   2.3717   3.1275   4.7511   6.3268  11.9925  14.4701
    18.1242  18.3095

          k = 0.0000 0.0000-1.0484 (  1298 PWs)   bands (ev):

   -38.7403 -38.7267 -38.7267 -38.7262 -38.7209  -4.2924   1.3779   1.8389
     1.8389   2.0742   2.2328   3.2089   5.8350   5.8350  11.2053  11.9646
    20.4354  20.8368

          k =-0.0000 0.2621 0.5242 (  1315 PWs)   bands (ev):

   -38.7403 -38.7366 -38.7355 -38.7274 -38.7258  -4.9681   1.4706   1.6144
     1.6397   1.9773   2.0390   4.8370   6.3974   7.4190  13.2947  13.3992
    15.2577  16.6901

          k = 0.9173-0.6552-0.3931 (  1310 PWs)   bands (ev):

   -38.7374 -38.7360 -38.7314 -38.7259 -38.7244  -4.6324   1.5745   1.6435
     1.7713   2.0157   2.0697   3.6420   5.7869   6.9604  13.2173  14.1333
    15.4324  17.1613

          k = 0.7863-0.5242-0.2621 (  1316 PWs)   bands (ev):

   -38.7374 -38.7369 -38.7339 -38.7266 -38.7260  -4.4797   1.6005   1.6673
     1.9318   2.0095   2.2781   2.8340   5.6565   6.7287  13.1941  13.9765
    16.3434  17.6954

          k = 1.0484-0.7863-0.2621 (  1314 PWs)   bands (ev):

   -38.7423 -38.7324 -38.7319 -38.7306 -38.7240  -4.5015   1.4762   1.7219
     1.7973   2.0453   2.1001   3.7696   5.6355   6.1746  12.5581  13.2241
    16.3564  19.2006

          k = 0.9173-0.6552-0.1310 (  1305 PWs)   bands (ev):

   -38.7359 -38.7323 -38.7300 -38.7253 -38.7234  -4.3459   1.5630   1.7438
     1.8920   2.0115   2.3274   3.1906   5.0196   5.9859  12.9367  14.5256
    16.0748  18.0776

          k = 0.7863-0.5242-0.0000 (  1306 PWs)   bands (ev):

   -38.7352 -38.7343 -38.7291 -38.7253 -38.7241  -4.4048   1.5993   1.7008
     1.9257   1.9897   2.2304   3.3114   4.8891   6.3683  13.3848  14.8983
    15.5357  18.0232

          k =-0.0000 0.2621-1.0484 (  1302 PWs)   bands (ev):

   -38.7393 -38.7279 -38.7272 -38.7267 -38.7239  -4.2888   1.4777   1.8042
     1.8538   2.0447   2.3333   3.1874   5.4878   5.5018  12.2386  12.9745
    18.3693  18.5055

          k = 0.0000 0.5242-1.0484 (  1316 PWs)   bands (ev):

   -38.7350 -38.7349 -38.7316 -38.7297 -38.7285  -4.2851   1.5907   1.7782
     1.9163   1.9634   2.4341   3.1595   5.1769   5.2046  14.0370  14.7700
    15.8457  16.2538

     the Fermi energy is    10.2281 ev

!    total energy              =    -645.58323731 Ry
     Harris-Foulkes estimate   =    -645.58323732 Ry
     estimated scf accuracy    <          9.0E-09 Ry

     total all-electron energy =     -8452.353232 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -285.89393613 Ry
     hartree contribution      =     162.20658055 Ry
     xc contribution           =     -75.84104761 Ry
     ewald contribution        =    -209.66690233 Ry
     one-center paw contrib.   =    -236.38793407 Ry
     smearing contrib. (-TS)   =       0.00000227 Ry

     convergence has been achieved in  11 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000   -0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    3.52
   0.00002392  -0.00000000  -0.00000000          3.52     -0.00     -0.00
  -0.00000000   0.00002392   0.00000000         -0.00      3.52      0.00
   0.00000000  -0.00000000   0.00002392          0.00     -0.00      3.52


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

     enthalpy old            =    -645.5832383658 Ry
     enthalpy new            =    -645.5832373124 Ry

     CASE: enthalpy_new > enthalpy_old

     new trust radius        =       0.0006442013 bohr
     Message from routine volume:
     axis vectors are left-handed
     new conv_thr            =       0.0000001000 Ry

     new unit-cell volume =    266.72832 a.u.^3 (    39.52506 Ang^3 )
     density =      6.06406 g/cm^3

CELL_PARAMETERS (alat= 10.71002286)
   0.477041299   0.477041299   0.000000000
   0.477041299  -0.000000000   0.477041299
   0.000000000   0.477041299   0.477041299

ATOMIC_POSITIONS (crystal)
Zn      -0.000000000   0.000000000   0.000000000
Se       0.250000000   0.250000000   0.250000000



     Writing output data file ref0.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   28.02116, renormalised to   28.00000

     total cpu time spent up to now is       82.8 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       83.9 secs

     total energy              =    -645.58300920 Ry
     Harris-Foulkes estimate   =    -645.38193612 Ry
     estimated scf accuracy    <       0.00016909 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       85.4 secs

     total energy              =    -645.58319486 Ry
     Harris-Foulkes estimate   =    -645.58346628 Ry
     estimated scf accuracy    <       0.00072654 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.04E-07,  avg # of iterations =  2.1

     total cpu time spent up to now is       86.5 secs

     total energy              =    -645.58325107 Ry
     Harris-Foulkes estimate   =    -645.58326628 Ry
     estimated scf accuracy    <       0.00007401 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.64E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       87.3 secs

     total energy              =    -645.58324388 Ry
     Harris-Foulkes estimate   =    -645.58325266 Ry
     estimated scf accuracy    <       0.00004011 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.43E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       88.2 secs

     total energy              =    -645.58324120 Ry
     Harris-Foulkes estimate   =    -645.58324494 Ry
     estimated scf accuracy    <       0.00001738 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.21E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       89.0 secs

     total energy              =    -645.58323957 Ry
     Harris-Foulkes estimate   =    -645.58324162 Ry
     estimated scf accuracy    <       0.00000792 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.83E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is       89.9 secs

     total energy              =    -645.58323799 Ry
     Harris-Foulkes estimate   =    -645.58323985 Ry
     estimated scf accuracy    <       0.00000297 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is       91.0 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1363 PWs)   bands (ev):

   -38.7585 -38.7585 -38.7585 -38.7434 -38.7434  -5.7194   1.4730   1.4730
     1.4730   1.9963   1.9963   8.5776   8.5776   8.5776  10.4423  14.2932
    14.2932  14.2932

          k =-0.1310 0.1310 0.1310 (  1315 PWs)   bands (ev):

   -38.7474 -38.7438 -38.7438 -38.7352 -38.7352  -5.5893   1.4681   1.4951
     1.4951   1.9940   1.9940   7.1544   8.3796   8.3796  11.3768  14.3665
    14.6009  14.6009

          k =-0.2620 0.2620 0.2620 (  1329 PWs)   bands (ev):

   -38.7509 -38.7478 -38.7478 -38.7391 -38.7391  -5.2463   1.4964   1.5429
     1.5429   1.9957   1.9957   5.1497   7.9663   7.9663  11.6587  15.0258
    15.0258  15.5613

          k =-0.3930 0.3930 0.3930 (  1314 PWs)   bands (ev):

   -38.7463 -38.7463 -38.7377 -38.7343 -38.7343  -4.8495   1.5805   1.5805
     1.6914   2.0119   2.0119   3.4413   7.6128   7.6128  11.4456  14.9891
    14.9891  17.0879

          k = 0.5241-0.5241-0.5241 (  1308 PWs)   bands (ev):

   -38.7434 -38.7434 -38.7402 -38.7302 -38.7302  -4.6639   1.5922   1.5922
     2.0238   2.0238   2.1950   2.3597   7.4783   7.4783  11.3435  14.8906
    14.8906  17.4369

          k = 0.0000 0.0000 0.2620 (  1315 PWs)   bands (ev):

   -38.7448 -38.7448 -38.7448 -38.7390 -38.7342  -5.5458   1.4452   1.5135
     1.5135   1.9786   2.0068   7.2314   8.0230   8.0230  11.8971  13.4958
    15.1143  15.1143

          k =-0.1310 0.1310 0.3930 (  1325 PWs)   bands (ev):

   -38.7508 -38.7461 -38.7455 -38.7420 -38.7365  -5.2725   1.4418   1.5627
     1.5640   1.9696   2.0159   5.7112   7.5434   7.6311  12.4885  13.5703
    15.5764  15.7897

          k =-0.2620 0.2620 0.5241 (  1306 PWs)   bands (ev):

   -38.7456 -38.7416 -38.7413 -38.7319 -38.7303  -4.8867   1.5248   1.6091
     1.6431   1.9944   2.0268   4.0142   7.1062   7.2188  12.3189  14.3533
    15.8435  15.9706

          k = 0.6551-0.6551-0.3930 (  1314 PWs)   bands (ev):

   -38.7451 -38.7428 -38.7422 -38.7337 -38.7335  -4.6180   1.5845   1.6249
     1.9083   2.0264   2.1423   2.7303   6.6778   7.1840  12.1991  14.3585
    15.5346  17.5264

          k = 0.5241-0.5241-0.2620 (  1311 PWs)   bands (ev):

   -38.7450 -38.7438 -38.7404 -38.7329 -38.7324  -4.6805   1.5914   1.6128
     1.8315   2.0017   2.0579   3.0947   6.5243   7.4501  12.2702  14.5372
    15.3397  17.3625

          k = 0.3930-0.3930-0.1310 (  1322 PWs)   bands (ev):

   -38.7484 -38.7459 -38.7442 -38.7410 -38.7339  -5.0198   1.5379   1.5738
     1.5842   1.9776   2.0246   4.5472   6.7372   7.9071  12.4599  14.8500
    15.2001  15.7134

          k = 0.2620-0.2620 0.0000 (  1321 PWs)   bands (ev):

   -38.7473 -38.7471 -38.7470 -38.7379 -38.7351  -5.3873   1.4652   1.5223
     1.5385   1.9788   2.0068   6.1393   7.4288   8.3200  12.2046  14.1951
    14.7735  15.4279

          k = 0.0000 0.0000 0.5241 (  1299 PWs)   bands (ev):

   -38.7423 -38.7406 -38.7406 -38.7323 -38.7293  -5.0865   1.3910   1.6249
     1.6249   1.9535   2.0318   5.4846   6.9867   6.9867  12.2958  12.9747
    16.9555  17.1001

          k =-0.1310 0.1310 0.6551 (  1307 PWs)   bands (ev):

   -38.7493 -38.7415 -38.7400 -38.7350 -38.7283  -4.7692   1.4194   1.6849
     1.6944   1.9894   2.0426   4.4037   6.3352   6.6093  12.2142  13.2250
    16.4485  17.5049

          k = 0.7861-0.7861-0.2620 (  1314 PWs)   bands (ev):

   -38.7479 -38.7411 -38.7407 -38.7364 -38.7333  -4.4976   1.5266   1.7083
     1.8122   2.0359   2.1553   3.3036   5.5795   6.5687  12.2639  14.4935
    16.3794  17.1843

          k = 0.6551-0.6551-0.1310 (  1309 PWs)   bands (ev):

   -38.7466 -38.7406 -38.7399 -38.7330 -38.7322  -4.4657   1.5780   1.6897
     1.9297   2.0040   2.2046   3.0578   5.1512   6.8825  12.5532  15.0898
    16.6858  17.2228

          k = 0.5241-0.5241 0.0000 (  1312 PWs)   bands (ev):

   -38.7461 -38.7433 -38.7432 -38.7335 -38.7332  -4.6968   1.5930   1.6361
     1.7190   1.9769   2.0523   3.9092   5.4287   7.4225  12.9981  15.1715
    15.7099  16.0355

          k = 0.0000 0.0000 0.7861 (  1303 PWs)   bands (ev):

   -38.7473 -38.7361 -38.7361 -38.7349 -38.7331  -4.5516   1.3684   1.7635
     1.7635   2.0283   2.0568   3.9837   6.1471   6.1471  11.4792  12.3222
    18.9655  19.1735

          k = 0.9171-0.9171-0.1310 (  1307 PWs)   bands (ev):

   -38.7500 -38.7382 -38.7376 -38.7334 -38.7328  -4.3615   1.4230   1.7962
     1.8160   2.0542   2.1937   3.3895   5.4762   6.0341  11.6243  12.7063
    18.6137  19.3318

          k = 0.7861-0.7861 0.0000 (  1306 PWs)   bands (ev):

   -38.7481 -38.7388 -38.7356 -38.7353 -38.7314  -4.3272   1.5207   1.7668
     1.8836   2.0264   2.3641   3.1204   4.7440   6.3182  11.9821  14.4572
    18.1097  18.2956

          k = 0.0000 0.0000-1.0481 (  1298 PWs)   bands (ev):

   -38.7483 -38.7345 -38.7345 -38.7341 -38.7287  -4.2997   1.3721   1.8322
     1.8322   2.0672   2.2255   3.2015   5.8269   5.8269  11.1956  11.9538
    20.4174  20.8199

          k =-0.0000 0.2620 0.5241 (  1315 PWs)   bands (ev):

   -38.7482 -38.7445 -38.7434 -38.7353 -38.7337  -4.9743   1.4645   1.6080
     1.6333   1.9704   2.0321   4.8279   6.3888   7.4091  13.2803  13.3880
    15.2465  16.6769

          k = 0.9171-0.6551-0.3930 (  1310 PWs)   bands (ev):

   -38.7453 -38.7439 -38.7393 -38.7338 -38.7323  -4.6391   1.5683   1.6371
     1.7649   2.0087   2.0627   3.6343   5.7785   6.9511  13.2042  14.1217
    15.4200  17.1480

          k = 0.7861-0.5241-0.2620 (  1316 PWs)   bands (ev):

   -38.7453 -38.7448 -38.7418 -38.7345 -38.7339  -4.4867   1.5941   1.6608
     1.9251   2.0025   2.2708   2.8274   5.6482   6.7197  13.1807  13.9658
    16.3300  17.6815

          k = 1.0481-0.7861-0.2620 (  1314 PWs)   bands (ev):

   -38.7503 -38.7403 -38.7398 -38.7385 -38.7319  -4.5084   1.4702   1.7154
     1.7907   2.0383   2.0931   3.7615   5.6275   6.1661  12.5475  13.2118
    16.3430  19.1854

          k = 0.9171-0.6551-0.1310 (  1305 PWs)   bands (ev):

   -38.7438 -38.7402 -38.7379 -38.7332 -38.7313  -4.3530   1.5568   1.7372
     1.8853   2.0046   2.3199   3.1834   5.0121   5.9777  12.9255  14.5123
    16.0620  18.0638

          k = 0.7861-0.5241-0.0000 (  1306 PWs)   bands (ev):

   -38.7430 -38.7421 -38.7369 -38.7332 -38.7320  -4.4118   1.5930   1.6943
     1.9190   1.9828   2.2232   3.3040   4.8817   6.3597  13.3730  14.8850
    15.5229  18.0101

          k =-0.0000 0.2620-1.0481 (  1302 PWs)   bands (ev):

   -38.7472 -38.7358 -38.7351 -38.7346 -38.7318  -4.2960   1.4718   1.7976
     1.8471   2.0378   2.3258   3.1801   5.4801   5.4939  12.2282  12.9628
    18.3548  18.4904

          k = 0.0000 0.5241-1.0481 (  1316 PWs)   bands (ev):

   -38.7429 -38.7428 -38.7395 -38.7376 -38.7363  -4.2923   1.5845   1.7715
     1.9095   1.9566   2.4264   3.1523   5.1697   5.1969  14.0256  14.7552
    15.8326  16.2425

     the Fermi energy is    10.2132 ev

!    total energy              =    -645.58323878 Ry
     Harris-Foulkes estimate   =    -645.58323885 Ry
     estimated scf accuracy    <       0.00000007 Ry

     total all-electron energy =     -8452.353234 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -285.97780789 Ry
     hartree contribution      =     162.23613282 Ry
     xc contribution           =     -75.83948100 Ry
     ewald contribution        =    -209.61407184 Ry
     one-center paw contrib.   =    -236.38801315 Ry
     smearing contrib. (-TS)   =       0.00000227 Ry

     convergence has been achieved in   8 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -5.37
  -0.00003653   0.00000000   0.00000000         -5.37      0.00      0.00
   0.00000000  -0.00003653   0.00000000          0.00     -5.37      0.00
   0.00000000   0.00000000  -0.00003653          0.00      0.00     -5.37


     number of scf cycles    =   6
     number of bfgs steps    =   4

     enthalpy old            =    -645.5832383658 Ry
     enthalpy new            =    -645.5832387793 Ry

     CASE: enthalpy_new < enthalpy_old


     WARNING: bfgs curvature condition failed, Theta= 0.301
     new trust radius        =       0.0009664237 bohr
     Message from routine volume:
     axis vectors are left-handed
     new conv_thr            =       0.0000001000 Ry

     new unit-cell volume =    266.49164 a.u.^3 (    39.48999 Ang^3 )
     density =      6.06944 g/cm^3

CELL_PARAMETERS (alat= 10.71002286)
   0.476900156   0.476900156   0.000000000
   0.476900156  -0.000000000   0.476900156
   0.000000000   0.476900156   0.476900156

ATOMIC_POSITIONS (crystal)
Zn      -0.000000000   0.000000000   0.000000000
Se       0.250000000   0.250000000   0.250000000



     Writing output data file ref0.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   27.97514, renormalised to   28.00000

     total cpu time spent up to now is       94.1 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is       95.2 secs

     total energy              =    -645.58291386 Ry
     Harris-Foulkes estimate   =    -645.81989705 Ry
     estimated scf accuracy    <       0.00024221 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.65E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is       96.7 secs

     total energy              =    -645.58316898 Ry
     Harris-Foulkes estimate   =    -645.58355632 Ry
     estimated scf accuracy    <       0.00103554 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.65E-07,  avg # of iterations =  2.2

     total cpu time spent up to now is       97.8 secs

     total energy              =    -645.58325342 Ry
     Harris-Foulkes estimate   =    -645.58327372 Ry
     estimated scf accuracy    <       0.00009880 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.53E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       98.7 secs

     total energy              =    -645.58324408 Ry
     Harris-Foulkes estimate   =    -645.58325552 Ry
     estimated scf accuracy    <       0.00005403 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.93E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is       99.5 secs

     total energy              =    -645.58324004 Ry
     Harris-Foulkes estimate   =    -645.58324541 Ry
     estimated scf accuracy    <       0.00002437 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  8.70E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      100.4 secs

     total energy              =    -645.58323748 Ry
     Harris-Foulkes estimate   =    -645.58324065 Ry
     estimated scf accuracy    <       0.00001087 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.88E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      101.2 secs

     total energy              =    -645.58323682 Ry
     Harris-Foulkes estimate   =    -645.58323797 Ry
     estimated scf accuracy    <       0.00000338 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.21E-08,  avg # of iterations =  2.0

     total cpu time spent up to now is      102.2 secs

     total energy              =    -645.58323771 Ry
     Harris-Foulkes estimate   =    -645.58323706 Ry
     estimated scf accuracy    <       0.00000071 Ry

     iteration #  9     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.55E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      103.3 secs

     total energy              =    -645.58323666 Ry
     Harris-Foulkes estimate   =    -645.58323788 Ry
     estimated scf accuracy    <       0.00000301 Ry

     iteration # 10     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.55E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      104.4 secs

     total energy              =    -645.58323674 Ry
     Harris-Foulkes estimate   =    -645.58323694 Ry
     estimated scf accuracy    <       0.00000035 Ry

     iteration # 11     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.26E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      105.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1363 PWs)   bands (ev):

   -38.7481 -38.7481 -38.7481 -38.7330 -38.7330  -5.7129   1.4810   1.4810
     1.4810   2.0051   2.0051   8.5910   8.5910   8.5910  10.4599  14.3063
    14.3063  14.3063

          k =-0.1311 0.1311 0.1311 (  1315 PWs)   bands (ev):

   -38.7371 -38.7335 -38.7335 -38.7248 -38.7248  -5.5827   1.4760   1.5032
     1.5032   2.0028   2.0028   7.1671   8.3927   8.3927  11.3939  14.3806
    14.6144  14.6144

          k =-0.2621 0.2621 0.2621 (  1329 PWs)   bands (ev):

   -38.7405 -38.7374 -38.7374 -38.7288 -38.7288  -5.2391   1.5042   1.5510
     1.5510   2.0046   2.0046   5.1605   7.9788   7.9788  11.6745  15.0395
    15.0395  15.5778

          k =-0.3932 0.3932 0.3932 (  1314 PWs)   bands (ev):

   -38.7360 -38.7360 -38.7275 -38.7240 -38.7240  -4.8417   1.5886   1.5886
     1.6992   2.0207   2.0207   3.4504   7.6249   7.6249  11.4608  15.0024
    15.0024  17.1043

          k = 0.5242-0.5242-0.5242 (  1308 PWs)   bands (ev):

   -38.7331 -38.7331 -38.7299 -38.7199 -38.7199  -4.6557   1.6004   1.6004
     2.0326   2.0326   2.2039   2.3670   7.4902   7.4902  11.3586  14.9037
    14.9037  17.4519

          k = 0.0000 0.0000 0.2621 (  1315 PWs)   bands (ev):

   -38.7345 -38.7345 -38.7345 -38.7286 -38.7239  -5.5391   1.4531   1.5216
     1.5216   1.9874   2.0156   7.2447   8.0355   8.0355  11.9148  13.5085
    15.1284  15.1284

          k =-0.1311 0.1311 0.3932 (  1325 PWs)   bands (ev):

   -38.7404 -38.7358 -38.7352 -38.7316 -38.7261  -5.2654   1.4496   1.5708
     1.5721   1.9783   2.0247   5.7228   7.5553   7.6433  12.5050  13.5842
    15.5906  15.8044

          k =-0.2621 0.2621 0.5242 (  1306 PWs)   bands (ev):

   -38.7353 -38.7313 -38.7310 -38.7216 -38.7200  -4.8789   1.5327   1.6173
     1.6511   2.0032   2.0357   4.0240   7.1179   7.2303  12.3344  14.3671
    15.8578  15.9857

          k = 0.6553-0.6553-0.3932 (  1314 PWs)   bands (ev):

   -38.7348 -38.7325 -38.7319 -38.7234 -38.7232  -4.6097   1.5926   1.6331
     1.9166   2.0353   2.1512   2.7384   6.6890   7.1955  12.2145  14.3716
    15.5483  17.5434

          k = 0.5242-0.5242-0.2621 (  1311 PWs)   bands (ev):

   -38.7347 -38.7335 -38.7301 -38.7226 -38.7221  -4.6723   1.5995   1.6210
     1.8395   2.0105   2.0667   3.1033   6.5352   7.4619  12.2859  14.5503
    15.3533  17.3798

          k = 0.3932-0.3932-0.1311 (  1322 PWs)   bands (ev):

   -38.7380 -38.7356 -38.7339 -38.7306 -38.7236  -5.0122   1.5457   1.5819
     1.5922   1.9864   2.0335   4.5575   6.7482   7.9196  12.4762  14.8639
    15.2138  15.7291

          k = 0.2621-0.2621 0.0000 (  1321 PWs)   bands (ev):

   -38.7369 -38.7367 -38.7367 -38.7275 -38.7248  -5.3803   1.4730   1.5304
     1.5466   1.9876   2.0157   6.1513   7.4404   8.3330  12.2218  14.2091
    14.7870  15.4424

          k = 0.0000 0.0000 0.5242 (  1299 PWs)   bands (ev):

   -38.7320 -38.7303 -38.7303 -38.7220 -38.7191  -5.0791   1.3986   1.6331
     1.6331   1.9622   2.0407   5.4965   6.9979   6.9979  12.3078  12.9906
    16.9714  17.1160

          k =-0.1311 0.1311 0.6553 (  1307 PWs)   bands (ev):

   -38.7389 -38.7312 -38.7297 -38.7247 -38.7181  -4.7612   1.4270   1.6932
     1.7027   1.9982   2.0515   4.4143   6.3457   6.6200  12.2267  13.2396
    16.4645  17.5209

          k = 0.7863-0.7863-0.2621 (  1314 PWs)   bands (ev):

   -38.7376 -38.7309 -38.7304 -38.7260 -38.7230  -4.4892   1.5344   1.7166
     1.8206   2.0448   2.1643   3.3125   5.5893   6.5793  12.2768  14.5092
    16.3950  17.1996

          k = 0.6553-0.6553-0.1311 (  1309 PWs)   bands (ev):

   -38.7362 -38.7303 -38.7296 -38.7227 -38.7219  -4.4572   1.5860   1.6980
     1.9382   2.0129   2.2136   3.0663   5.1606   6.8936  12.5667  15.1060
    16.7007  17.2396

          k = 0.5242-0.5242 0.0000 (  1312 PWs)   bands (ev):

   -38.7357 -38.7330 -38.7329 -38.7232 -38.7229  -4.6888   1.6011   1.6443
     1.7270   1.9857   2.0613   3.9192   5.4381   7.4343  13.0131  15.1870
    15.7257  16.0501

          k = 0.0000 0.0000 0.7863 (  1303 PWs)   bands (ev):

   -38.7370 -38.7259 -38.7259 -38.7246 -38.7228  -4.5433   1.3758   1.7720
     1.7720   2.0371   2.0657   3.9940   6.1572   6.1572  11.4907  12.3355
    18.9854  19.1914

          k = 0.9174-0.9174-0.1311 (  1307 PWs)   bands (ev):

   -38.7396 -38.7279 -38.7272 -38.7231 -38.7225  -4.3528   1.4305   1.8047
     1.8245   2.0631   2.2029   3.3989   5.4855   6.0441  11.6361  12.7198
    18.6323  19.3494

          k = 0.7863-0.7863 0.0000 (  1306 PWs)   bands (ev):

   -38.7377 -38.7286 -38.7254 -38.7250 -38.7211  -4.3185   1.5284   1.7752
     1.8922   2.0353   2.3737   3.1290   4.7526   6.3285  11.9944  14.4725
    18.1269  18.3121

          k = 0.0000 0.0000-1.0484 (  1298 PWs)   bands (ev):

   -38.7379 -38.7243 -38.7243 -38.7238 -38.7185  -4.2909   1.3795   1.8407
     1.8407   2.0761   2.2347   3.2106   5.8366   5.8366  11.2070  11.9666
    20.4387  20.8400

          k =-0.0000 0.2621 0.5242 (  1315 PWs)   bands (ev):

   -38.7379 -38.7342 -38.7331 -38.7250 -38.7234  -4.9667   1.4722   1.6161
     1.6415   1.9792   2.0410   4.8389   6.3992   7.4210  13.2974  13.4013
    15.2597  16.6926

          k = 0.9174-0.6553-0.3932 (  1310 PWs)   bands (ev):

   -38.7350 -38.7336 -38.7290 -38.7235 -38.7220  -4.6310   1.5762   1.6452
     1.7731   2.0176   2.0716   3.6437   5.7886   6.9623  13.2198  14.1354
    15.4347  17.1638

          k = 0.7863-0.5242-0.2621 (  1316 PWs)   bands (ev):

   -38.7350 -38.7345 -38.7315 -38.7242 -38.7236  -4.4782   1.6022   1.6691
     1.9337   2.0114   2.2801   2.8353   5.6583   6.7305  13.1966  13.9784
    16.3459  17.6979

          k = 1.0484-0.7863-0.2621 (  1314 PWs)   bands (ev):

   -38.7399 -38.7300 -38.7295 -38.7282 -38.7216  -4.5000   1.4778   1.7237
     1.7992   2.0472   2.1020   3.7714   5.6371   6.1763  12.5600  13.2264
    16.3588  19.2035

          k = 0.9174-0.6553-0.1311 (  1305 PWs)   bands (ev):

   -38.7335 -38.7299 -38.7276 -38.7229 -38.7210  -4.3443   1.5647   1.7456
     1.8938   2.0134   2.3294   3.1921   5.0211   5.9876  12.9387  14.5281
    16.0771  18.0802

          k = 0.7863-0.5242 0.0000 (  1306 PWs)   bands (ev):

   -38.7327 -38.7318 -38.7266 -38.7229 -38.7217  -4.4032   1.6010   1.7026
     1.9276   1.9916   2.2322   3.3130   4.8906   6.3701  13.3870  14.9008
    15.5380  18.0256

          k =-0.0000 0.2621-1.0484 (  1302 PWs)   bands (ev):

   -38.7369 -38.7254 -38.7248 -38.7243 -38.7215  -4.2872   1.4793   1.8061
     1.8557   2.0466   2.3353   3.1890   5.4893   5.5034  12.2405  12.9768
    18.3720  18.5083

          k = 0.0000 0.5242-1.0484 (  1316 PWs)   bands (ev):

   -38.7326 -38.7325 -38.7292 -38.7273 -38.7261  -4.2835   1.5924   1.7800
     1.9181   1.9653   2.4361   3.1610   5.1783   5.2062  14.0391  14.7728
    15.8481  16.2559

     the Fermi energy is    10.2308 ev

!    total energy              =    -645.58323682 Ry
     Harris-Foulkes estimate   =    -645.58323682 Ry
     estimated scf accuracy    <          3.9E-10 Ry

     total all-electron energy =     -8452.353232 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -285.87819190 Ry
     hartree contribution      =     162.20010256 Ry
     xc contribution           =     -75.84110517 Ry
     ewald contribution        =    -209.67610900 Ry
     one-center paw contrib.   =    -236.38793558 Ry
     smearing contrib. (-TS)   =       0.00000227 Ry

     convergence has been achieved in  11 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=    2.61
   0.00001777   0.00000000   0.00000000          2.61      0.00      0.00
   0.00000000   0.00001777   0.00000000          0.00      2.61      0.00
   0.00000000   0.00000000   0.00001777          0.00      0.00      2.61


     number of scf cycles    =   7
     number of bfgs steps    =   5

     enthalpy old            =    -645.5832387793 Ry
     enthalpy new            =    -645.5832368156 Ry

     CASE: enthalpy_new > enthalpy_old

     new trust radius        =       0.0003937293 bohr
     Message from routine volume:
     axis vectors are left-handed
     new conv_thr            =       0.0000001000 Ry

     new unit-cell volume =    266.63186 a.u.^3 (    39.51076 Ang^3 )
     density =      6.06625 g/cm^3

CELL_PARAMETERS (alat= 10.71002286)
   0.476983788   0.476983788   0.000000000
   0.476983788  -0.000000000   0.476983788
   0.000000000   0.476983788   0.476983788

ATOMIC_POSITIONS (crystal)
Zn      -0.000000000   0.000000000   0.000000000
Se       0.250000000   0.250000000   0.250000000



     Writing output data file ref0.save/
     NEW-OLD atomic charge density approx. for the potential
     extrapolated charge   28.01472, renormalised to   28.00000

     total cpu time spent up to now is      108.6 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      109.7 secs

     total energy              =    -645.58312817 Ry
     Harris-Foulkes estimate   =    -645.44315661 Ry
     estimated scf accuracy    <       0.00008081 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.89E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      111.2 secs

     total energy              =    -645.58321736 Ry
     Harris-Foulkes estimate   =    -645.58334772 Ry
     estimated scf accuracy    <       0.00034966 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.89E-07,  avg # of iterations =  2.1

     total cpu time spent up to now is      112.2 secs

     total energy              =    -645.58324433 Ry
     Harris-Foulkes estimate   =    -645.58325166 Ry
     estimated scf accuracy    <       0.00003577 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.28E-07,  avg # of iterations =  1.0

     total cpu time spent up to now is      113.1 secs

     total energy              =    -645.58324088 Ry
     Harris-Foulkes estimate   =    -645.58324510 Ry
     estimated scf accuracy    <       0.00001944 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  6.94E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      114.0 secs

     total energy              =    -645.58323957 Ry
     Harris-Foulkes estimate   =    -645.58324139 Ry
     estimated scf accuracy    <       0.00000850 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.04E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      114.8 secs

     total energy              =    -645.58323873 Ry
     Harris-Foulkes estimate   =    -645.58323978 Ry
     estimated scf accuracy    <       0.00000391 Ry

     iteration #  7     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.40E-08,  avg # of iterations =  1.0

     total cpu time spent up to now is      115.7 secs

     total energy              =    -645.58323805 Ry
     Harris-Foulkes estimate   =    -645.58323888 Ry
     estimated scf accuracy    <       0.00000141 Ry

     iteration #  8     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.02E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      116.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1363 PWs)   bands (ev):

   -38.7547 -38.7547 -38.7547 -38.7395 -38.7395  -5.7169   1.4758   1.4758
     1.4758   1.9993   1.9993   8.5829   8.5829   8.5829  10.4494  14.2985
    14.2985  14.2985

          k =-0.1310 0.1310 0.1310 (  1315 PWs)   bands (ev):

   -38.7436 -38.7401 -38.7401 -38.7314 -38.7314  -5.5867   1.4708   1.4980
     1.4980   1.9971   1.9971   7.1594   8.3848   8.3848  11.3837  14.3722
    14.6064  14.6064

          k =-0.2621 0.2621 0.2621 (  1329 PWs)   bands (ev):

   -38.7471 -38.7440 -38.7440 -38.7353 -38.7353  -5.2435   1.4992   1.5457
     1.5457   1.9988   1.9988   5.1540   7.9713   7.9713  11.6651  15.0313
    15.0313  15.5679

          k =-0.3931 0.3931 0.3931 (  1314 PWs)   bands (ev):

   -38.7425 -38.7425 -38.7339 -38.7305 -38.7305  -4.8464   1.5833   1.5833
     1.6942   2.0150   2.0150   3.4448   7.6176   7.6176  11.4517  14.9944
    14.9944  17.0945

          k = 0.5241-0.5241-0.5241 (  1308 PWs)   bands (ev):

   -38.7396 -38.7396 -38.7364 -38.7264 -38.7264  -4.6607   1.5951   1.5951
     2.0269   2.0269   2.1982   2.3626   7.4830   7.4830  11.3496  14.8959
    14.8959  17.4430

          k = 0.0000 0.0000 0.2621 (  1315 PWs)   bands (ev):

   -38.7410 -38.7410 -38.7410 -38.7352 -38.7305  -5.5432   1.4480   1.5163
     1.5163   1.9817   2.0099   7.2366   8.0279   8.0279  11.9042  13.5009
    15.1200  15.1200

          k =-0.1310 0.1310 0.3931 (  1325 PWs)   bands (ev):

   -38.7470 -38.7423 -38.7417 -38.7382 -38.7327  -5.2697   1.4446   1.5655
     1.5669   1.9726   2.0190   5.7157   7.5481   7.6359  12.4952  13.5759
    15.5821  15.7956

          k =-0.2621 0.2621 0.5241 (  1306 PWs)   bands (ev):

   -38.7418 -38.7378 -38.7375 -38.7281 -38.7265  -4.8837   1.5276   1.6120
     1.6459   1.9975   2.0299   4.0180   7.1108   7.2234  12.3252  14.3588
    15.8492  15.9767

          k = 0.6552-0.6552-0.3931 (  1314 PWs)   bands (ev):

   -38.7413 -38.7390 -38.7384 -38.7299 -38.7297  -4.6147   1.5874   1.6278
     1.9112   2.0295   2.1455   2.7334   6.6822   7.1885  12.2053  14.3638
    15.5401  17.5333

          k = 0.5241-0.5241-0.2621 (  1311 PWs)   bands (ev):

   -38.7412 -38.7400 -38.7366 -38.7291 -38.7286  -4.6773   1.5943   1.6157
     1.8343   2.0048   2.0610   3.0980   6.5286   7.4547  12.2765  14.5425
    15.3452  17.3695

          k = 0.3931-0.3931-0.1310 (  1322 PWs)   bands (ev):

   -38.7446 -38.7421 -38.7404 -38.7372 -38.7301  -5.0168   1.5407   1.5766
     1.5870   1.9807   2.0277   4.5512   6.7415   7.9120  12.4665  14.8556
    15.2056  15.7197

          k = 0.2621-0.2621 0.0000 (  1321 PWs)   bands (ev):

   -38.7435 -38.7433 -38.7432 -38.7341 -38.7313  -5.3845   1.4680   1.5252
     1.5413   1.9819   2.0099   6.1440   7.4334   8.3251  12.2115  14.2007
    14.7789  15.4337

          k = 0.0000 0.0000 0.5241 (  1299 PWs)   bands (ev):

   -38.7385 -38.7369 -38.7369 -38.7285 -38.7256  -5.0835   1.3937   1.6278
     1.6278   1.9565   2.0350   5.4893   6.9911   6.9911  12.3006  12.9811
    16.9619  17.1065

          k =-0.1310 0.1310 0.6552 (  1307 PWs)   bands (ev):

   -38.7455 -38.7377 -38.7362 -38.7312 -38.7246  -4.7660   1.4222   1.6878
     1.6974   1.9925   2.0457   4.4078   6.3394   6.6135  12.2192  13.2309
    16.4549  17.5113

          k = 0.7862-0.7862-0.2621 (  1314 PWs)   bands (ev):

   -38.7441 -38.7374 -38.7369 -38.7326 -38.7295  -4.4943   1.5294   1.7112
     1.8152   2.0391   2.1585   3.3071   5.5834   6.5729  12.2691  14.4998
    16.3857  17.1905

          k = 0.6552-0.6552-0.1310 (  1309 PWs)   bands (ev):

   -38.7428 -38.7368 -38.7361 -38.7292 -38.7284  -4.4624   1.5808   1.6926
     1.9327   2.0071   2.2078   3.0611   5.1549   6.8869  12.5587  15.0964
    16.6918  17.2296

          k = 0.5241-0.5241 0.0000 (  1312 PWs)   bands (ev):

   -38.7423 -38.7395 -38.7395 -38.7297 -38.7295  -4.6937   1.5959   1.6390
     1.7219   1.9800   2.0555   3.9131   5.4324   7.4272  13.0041  15.1778
    15.7163  16.0414

          k = 0.0000 0.0000 0.7862 (  1303 PWs)   bands (ev):

   -38.7435 -38.7324 -38.7324 -38.7311 -38.7294  -4.5483   1.3710   1.7665
     1.7665   2.0314   2.0599   3.9877   6.1511   6.1511  11.4838  12.3275
    18.9735  19.1807

          k = 0.9172-0.9172-0.1310 (  1307 PWs)   bands (ev):

   -38.7462 -38.7344 -38.7338 -38.7296 -38.7290  -4.3581   1.4257   1.7992
     1.8190   2.0573   2.1970   3.3931   5.4799   6.0381  11.6290  12.7117
    18.6212  19.3389

          k = 0.7862-0.7862 0.0000 (  1306 PWs)   bands (ev):

   -38.7443 -38.7351 -38.7319 -38.7315 -38.7277  -4.3238   1.5234   1.7698
     1.8866   2.0295   2.3675   3.1237   4.7474   6.3223  11.9870  14.4633
    18.1166  18.3023

          k = 0.0000 0.0000-1.0483 (  1298 PWs)   bands (ev):

   -38.7445 -38.7308 -38.7308 -38.7303 -38.7250  -4.2962   1.3748   1.8352
     1.8352   2.0703   2.2288   3.2050   5.8307   5.8307  11.2002  11.9589
    20.4260  20.8280

          k =-0.0000 0.2621 0.5241 (  1315 PWs)   bands (ev):

   -38.7444 -38.7407 -38.7396 -38.7315 -38.7299  -4.9713   1.4673   1.6109
     1.6362   1.9735   2.0352   4.8322   6.3929   7.4138  13.2872  13.3934
    15.2518  16.6832

          k = 0.9172-0.6552-0.3931 (  1310 PWs)   bands (ev):

   -38.7415 -38.7401 -38.7355 -38.7300 -38.7285  -4.6359   1.5711   1.6399
     1.7678   2.0118   2.0659   3.6379   5.7825   6.9556  13.2104  14.1273
    15.4259  17.1544

          k = 0.7862-0.5241-0.2621 (  1316 PWs)   bands (ev):

   -38.7415 -38.7410 -38.7381 -38.7307 -38.7301  -4.4834   1.5970   1.6637
     1.9281   2.0056   2.2741   2.8305   5.6522   6.7240  13.1871  13.9709
    16.3364  17.6881

          k = 1.0483-0.7862-0.2621 (  1314 PWs)   bands (ev):

   -38.7465 -38.7365 -38.7360 -38.7347 -38.7281  -4.5051   1.4730   1.7183
     1.7937   2.0415   2.0963   3.7653   5.6313   6.1701  12.5526  13.2177
    16.3494  19.1927

          k = 0.9172-0.6552-0.1310 (  1305 PWs)   bands (ev):

   -38.7400 -38.7364 -38.7341 -38.7294 -38.7275  -4.3496   1.5596   1.7402
     1.8883   2.0077   2.3233   3.1868   5.0157   5.9816  12.9308  14.5187
    16.0681  18.0704

          k = 0.7862-0.5241 0.0000 (  1306 PWs)   bands (ev):

   -38.7393 -38.7384 -38.7331 -38.7294 -38.7282  -4.4084   1.5958   1.6972
     1.9220   1.9859   2.2264   3.3075   4.8852   6.3638  13.3786  14.8914
    15.5290  18.0164

          k =-0.0000 0.2621-1.0483 (  1302 PWs)   bands (ev):

   -38.7434 -38.7320 -38.7313 -38.7308 -38.7280  -4.2925   1.4745   1.8006
     1.8501   2.0409   2.3292   3.1835   5.4838   5.4977  12.2332  12.9684
    18.3617  18.4976

          k = 0.0000 0.5241-1.0483 (  1316 PWs)   bands (ev):

   -38.7391 -38.7390 -38.7357 -38.7338 -38.7326  -4.2889   1.5873   1.7745
     1.9126   1.9597   2.4298   3.1557   5.1731   5.2005  14.0310  14.7623
    15.8388  16.2479

     the Fermi energy is    10.2203 ev

!    total energy              =    -645.58323839 Ry
     Harris-Foulkes estimate   =    -645.58323839 Ry
     estimated scf accuracy    <          4.2E-09 Ry

     total all-electron energy =     -8452.353233 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -285.93818512 Ry
     hartree contribution      =     162.22261953 Ry
     xc contribution           =     -75.84035432 Ry
     ewald contribution        =    -209.63934562 Ry
     one-center paw contrib.   =    -236.38797512 Ry
     smearing contrib. (-TS)   =       0.00000227 Ry

     convergence has been achieved in   8 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =     0.00000000    0.00000000    0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P=   -0.40
  -0.00000270   0.00000000   0.00000000         -0.40      0.00      0.00
   0.00000000  -0.00000270   0.00000000          0.00     -0.40      0.00
   0.00000000   0.00000000  -0.00000270          0.00      0.00     -0.40

     Message from routine volume:
     axis vectors are left-handed

     bfgs converged in   8 scf cycles and   5 bfgs steps
     (criteria: energy <  1.0E-04 Ry, force <  1.0E-03Ry/Bohr, cell <  5.0E-01kbar)

     End of BFGS Geometry Optimization

     Final enthalpy =    -645.5832383887 Ry
Begin final coordinates
     new unit-cell volume =    266.63186 a.u.^3 (    39.51076 Ang^3 )
     density =      6.06625 g/cm^3

CELL_PARAMETERS (alat= 10.71002286)
   0.476983788   0.476983788   0.000000000
   0.476983788  -0.000000000   0.476983788
   0.000000000   0.476983788   0.476983788

ATOMIC_POSITIONS (crystal)
Zn      -0.000000000   0.000000000   0.000000000
Se       0.250000000   0.250000000   0.250000000
End final coordinates



     Writing output data file ref0.save/

     A final scf calculation at the relaxed structure.
     The G-vectors are recalculated for the final unit cell
     Results may differ from those at the preceding step.

     Parallelization info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Min         133      72     23                 2924     1147     204
     Max         134      73     24                 2928     1149     206
     Sum        1069     583    187                23409     9185    1639



     bravais-lattice index     =            0
     lattice parameter (alat)  =      10.7100  a.u.
     unit-cell volume          =     266.6319 (a.u.)^3
     number of atoms/cell      =            2
     number of atomic types    =            2
     number of electrons       =        28.00
     number of Kohn-Sham states=           18
     kinetic-energy cutoff     =      40.0000  Ry
     charge density cutoff     =     300.0000  Ry
     convergence threshold     =      1.0E-07
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = SLA PW PBX PBC ( 1  4  3  4 0 0)

     celldm(1)=  10.710023  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 alat)
               a(1) = (   0.476984   0.476984   0.000000 )  
               a(2) = (   0.476984  -0.000000   0.476984 )  
               a(3) = (   0.000000   0.476984   0.476984 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.048254  1.048254 -1.048254 )  
               b(2) = (  1.048254 -1.048254  1.048254 )  
               b(3) = ( -1.048254  1.048254  1.048254 )  


     PseudoPot. # 1 for Zn read from file:
     ../../../QE/pseudo/Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
     MD5 check sum: c608214d9520ac179f507641260889e3
     Pseudo is Projector augmented-wave + core cor, Zval = 12.0
     Generated using "atomic" code by A. Dal Corso v.6.2.2
     Shape of augmentation charge: PSQ
     Using radial grid of 1201 points,  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 0 coefficients 


     PseudoPot. # 2 for Se read from file:
     ../../../QE/pseudo/Se.pbe-dn-kjpaw_psl.1.0.0.UPF
     MD5 check sum: ac240dd2bae32a30e0bf3a38df9c8785
     Pseudo is Projector augmented-wave + core cor, Zval = 16.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Shape of augmentation charge: PSQ
     Using radial grid of 1211 points,  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 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Zn            12.00    65.38000     Zn( 1.00)
        Se            16.00    78.96000     Se( 1.00)

     24 Sym. Ops. (no inversion) found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Zn  tau(   1) = (   0.0000000  -0.0000000   0.0000000  )
         2           Se  tau(   2) = (   0.2384919   0.2384919   0.2384919  )

     number of k points=    29  Methfessel-Paxton smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0039063
        k(    2) = (  -0.1310317   0.1310317   0.1310317), wk =   0.0312500
        k(    3) = (  -0.2620634   0.2620634   0.2620634), wk =   0.0312500
        k(    4) = (  -0.3930951   0.3930951   0.3930951), wk =   0.0312500
        k(    5) = (   0.5241268  -0.5241268  -0.5241268), wk =   0.0156250
        k(    6) = (   0.0000000   0.0000000   0.2620634), wk =   0.0234375
        k(    7) = (  -0.1310317   0.1310317   0.3930951), wk =   0.0937500
        k(    8) = (  -0.2620634   0.2620634   0.5241268), wk =   0.0937500
        k(    9) = (   0.6551585  -0.6551585  -0.3930951), wk =   0.0937500
        k(   10) = (   0.5241268  -0.5241268  -0.2620634), wk =   0.0937500
        k(   11) = (   0.3930951  -0.3930951  -0.1310317), wk =   0.0937500
        k(   12) = (   0.2620634  -0.2620634   0.0000000), wk =   0.0468750
        k(   13) = (   0.0000000   0.0000000   0.5241268), wk =   0.0234375
        k(   14) = (  -0.1310317   0.1310317   0.6551585), wk =   0.0937500
        k(   15) = (   0.7861902  -0.7861902  -0.2620634), wk =   0.0937500
        k(   16) = (   0.6551585  -0.6551585  -0.1310317), wk =   0.0937500
        k(   17) = (   0.5241268  -0.5241268   0.0000000), wk =   0.0468750
        k(   18) = (   0.0000000   0.0000000   0.7861902), wk =   0.0234375
        k(   19) = (   0.9172220  -0.9172220  -0.1310317), wk =   0.0937500
        k(   20) = (   0.7861902  -0.7861902   0.0000000), wk =   0.0468750
        k(   21) = (   0.0000000   0.0000000  -1.0482537), wk =   0.0117188
        k(   22) = (  -0.0000000   0.2620634   0.5241268), wk =   0.0937500
        k(   23) = (   0.9172220  -0.6551585  -0.3930951), wk =   0.1875000
        k(   24) = (   0.7861902  -0.5241268  -0.2620634), wk =   0.0937500
        k(   25) = (   1.0482537  -0.7861902  -0.2620634), wk =   0.0937500
        k(   26) = (   0.9172220  -0.6551585  -0.1310317), wk =   0.1875000
        k(   27) = (   0.7861902  -0.5241268   0.0000000), wk =   0.0937500
        k(   28) = (  -0.0000000   0.2620634  -1.0482537), wk =   0.0468750
        k(   29) = (   0.0000000   0.5241268  -1.0482537), wk =   0.0234375

     Dense  grid:    23409 G-vectors     FFT dimensions: (  40,  40,  40)

     Smooth grid:     9185 G-vectors     FFT dimensions: (  30,  30,  30)

     Estimated max dynamical RAM per process >      21.59 MB

     Estimated total dynamical RAM >     172.75 MB

     Check: negative core charge=   -0.000002

     Initial potential from superposition of free atoms

     starting charge   27.99620, renormalised to   28.00000
     Starting wfcs are   18 randomized atomic wfcs
     Checking if some PAW data can be deallocated... 

     total cpu time spent up to now is      119.9 secs

     Self-consistent Calculation

     iteration #  1     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-06,  avg # of iterations =  9.7

     total cpu time spent up to now is      122.9 secs

     total energy              =    -645.50828023 Ry
     Harris-Foulkes estimate   =    -645.52628881 Ry
     estimated scf accuracy    <       0.03678687 Ry

     iteration #  2     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.31E-04,  avg # of iterations =  2.0

     total cpu time spent up to now is      124.0 secs

     total energy              =    -645.51200042 Ry
     Harris-Foulkes estimate   =    -645.51776460 Ry
     estimated scf accuracy    <       0.00923323 Ry

     iteration #  3     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-05,  avg # of iterations =  2.2

     total cpu time spent up to now is      125.1 secs

     total energy              =    -645.51465144 Ry
     Harris-Foulkes estimate   =    -645.51640777 Ry
     estimated scf accuracy    <       0.00356260 Ry

     iteration #  4     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.27E-05,  avg # of iterations =  2.0

     total cpu time spent up to now is      126.2 secs

     total energy              =    -645.51545847 Ry
     Harris-Foulkes estimate   =    -645.51548602 Ry
     estimated scf accuracy    <       0.00008864 Ry

     iteration #  5     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.17E-07,  avg # of iterations =  2.1

     total cpu time spent up to now is      127.4 secs

     total energy              =    -645.51547921 Ry
     Harris-Foulkes estimate   =    -645.51547922 Ry
     estimated scf accuracy    <       0.00000271 Ry

     iteration #  6     ecut=    40.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.67E-09,  avg # of iterations =  2.0

     total cpu time spent up to now is      128.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  1139 PWs)   bands (ev):

   -38.8990 -38.8990 -38.8990 -38.8930 -38.8930  -5.7195   1.4757   1.4757
     1.4757   1.9990   1.9990   8.5816   8.5816   8.5816  10.4420  14.2951
    14.2951  14.2951

          k =-0.1310 0.1310 0.1310 (  1143 PWs)   bands (ev):

   -38.9101 -38.9100 -38.9100 -38.8915 -38.8915  -5.5895   1.4704   1.4975
     1.4975   1.9966   1.9966   7.1573   8.3834   8.3834  11.3774  14.3685
    14.6030  14.6030

          k =-0.2621 0.2621 0.2621 (  1146 PWs)   bands (ev):

   -38.9256 -38.9256 -38.8991 -38.8991 -38.8947  -5.2464   1.4987   1.5452
     1.5452   1.9983   1.9983   5.1522   7.9698   7.9698  11.6597  15.0281
    15.0281  15.5631

          k =-0.3931 0.3931 0.3931 (  1143 PWs)   bands (ev):

   -38.9247 -38.9207 -38.9207 -38.8916 -38.8916  -4.8496   1.5828   1.5828
     1.6935   2.0145   2.0145   3.4435   7.6162   7.6162  11.4466  14.9914
    14.9914  17.0898

          k = 0.5241-0.5241-0.5241 (  1158 PWs)   bands (ev):

   -38.9457 -38.9236 -38.9236 -38.9133 -38.9133  -4.6640   1.5946   1.5946
     2.0264   2.0264   2.1974   2.3616   7.4816   7.4816  11.3445  14.8929
    14.8929  17.4390

          k = 0.0000 0.0000 0.2621 (  1155 PWs)   bands (ev):

   -38.9205 -38.9205 -38.9180 -38.9083 -38.9052  -5.5460   1.4475   1.5158
     1.5158   1.9812   2.0093   7.2342   8.0265   8.0265  11.8981  13.4975
    15.1164  15.1164

          k =-0.1310 0.1310 0.3931 (  1134 PWs)   bands (ev):

   -38.9101 -38.9048 -38.8996 -38.8934 -38.8818  -5.2727   1.4441   1.5651
     1.5663   1.9722   2.0185   5.7138   7.5468   7.6344  12.4900  13.5721
    15.5786  15.7921

          k =-0.2621 0.2621 0.5241 (  1141 PWs)   bands (ev):

   -38.9163 -38.9127 -38.9056 -38.9032 -38.8978  -4.8869   1.5270   1.6115
     1.6453   1.9969   2.0294   4.0166   7.1093   7.2221  12.3205  14.3555
    15.8461  15.9725

          k = 0.6552-0.6552-0.3931 (  1135 PWs)   bands (ev):

   -38.9161 -38.9075 -38.9037 -38.8983 -38.8920  -4.6181   1.5869   1.6273
     1.9107   2.0291   2.1449   2.7324   6.6808   7.1873  12.2006  14.3607
    15.5372  17.5289

          k = 0.5241-0.5241-0.2621 (  1140 PWs)   bands (ev):

   -38.9215 -38.9105 -38.9059 -38.9048 -38.8982  -4.6806   1.5938   1.6152
     1.8337   2.0043   2.0605   3.0969   6.5272   7.4534  12.2717  14.5394
    15.3423  17.3646

          k = 0.3931-0.3931-0.1310 (  1134 PWs)   bands (ev):

   -38.9082 -38.9061 -38.8993 -38.8965 -38.8892  -5.0199   1.5401   1.5762
     1.5865   1.9802   2.0272   4.5496   6.7401   7.9107  12.4615  14.8521
    15.2026  15.7152

          k = 0.2621-0.2621 0.0000 (  1151 PWs)   bands (ev):

   -38.9195 -38.9161 -38.9154 -38.9108 -38.9017  -5.3874   1.4674   1.5247
     1.5408   1.9813   2.0094   6.1418   7.4319   8.3237  12.2057  14.1970
    14.7757  15.4300

          k = 0.0000 0.0000 0.5241 (  1118 PWs)   bands (ev):

   -38.8921 -38.8830 -38.8830 -38.8827 -38.8763  -5.0866   1.3931   1.6272
     1.6272   1.9559   2.0344   5.4873   6.9900   6.9900  12.2970  12.9768
    16.9583  16.9583

          k =-0.1310 0.1310 0.6552 (  1131 PWs)   bands (ev):

   -38.9122 -38.9008 -38.8957 -38.8893 -38.8890  -4.7693   1.4216   1.6873
     1.6968   1.9918   2.0452   4.4063   6.3381   6.6123  12.2156  13.2271
    16.4507  17.5079

          k = 0.7862-0.7862-0.2621 (  1141 PWs)   bands (ev):

   -38.9186 -38.9144 -38.9097 -38.9067 -38.8945  -4.4977   1.5289   1.7107
     1.8146   2.0386   2.1579   3.3059   5.5820   6.5717  12.2655  14.4960
    16.3814  17.1872

          k = 0.6552-0.6552-0.1310 (  1139 PWs)   bands (ev):

   -38.9172 -38.9116 -38.9112 -38.9025 -38.9005  -4.4659   1.5803   1.6921
     1.9321   2.0066   2.2071   3.0600   5.1536   6.8856  12.5550  15.0921
    16.6886  17.2250

          k = 0.5241-0.5241 0.0000 (  1135 PWs)   bands (ev):

   -38.9135 -38.9077 -38.8997 -38.8981 -38.8981  -4.6970   1.5954   1.6385
     1.7213   1.9795   2.0550   3.9117   5.4312   7.4258  13.0001  15.1735
    15.7119  16.0383

          k = 0.0000 0.0000 0.7862 (  1142 PWs)   bands (ev):

   -38.9164 -38.9108 -38.9108 -38.9092 -38.8920  -4.5518   1.3705   1.7659
     1.7659   2.0307   2.0594   3.9864   6.1500   6.1500  11.4803  12.3242
    18.9678  19.1768

          k = 0.9172-0.9172-0.1310 (  1139 PWs)   bands (ev):

   -38.9201 -38.9147 -38.9057 -38.9029 -38.8940  -4.3616   1.4252   1.7986
     1.8184   2.0569   2.1962   3.3920   5.4787   6.0370  11.6255  12.7084
    18.6162  19.3352

          k = 0.7862-0.7862 0.0000 (  1136 PWs)   bands (ev):

   -38.9141 -38.9121 -38.9096 -38.9031 -38.8962  -4.3274   1.5229   1.7692
     1.8860   2.0290   2.3668   3.1227   4.7463   6.3211  11.9836  14.4597
    18.1118  18.2988

          k = 0.0000 0.0000-1.0483 (  1138 PWs)   bands (ev):

   -38.9141 -38.9141 -38.9085 -38.9017 -38.8944  -4.2998   1.3742   1.8346
     1.8346   2.0699   2.2279   3.2041   5.8297   5.8297  11.1966  11.9558
    20.4198  20.8242

          k =-0.0000 0.2621 0.5241 (  1131 PWs)   bands (ev):

   -38.9084 -38.9019 -38.9007 -38.8882 -38.8849  -4.9744   1.4667   1.6103
     1.6357   1.9729   2.0347   4.8305   6.3916   7.4124  13.2828  13.3893
    15.2484  16.6797

          k = 0.9172-0.6552-0.3931 (  1140 PWs)   bands (ev):

   -38.9231 -38.9117 -38.9041 -38.9020 -38.8978  -4.6393   1.5706   1.6394
     1.7672   2.0113   2.0653   3.6366   5.7812   6.9542  13.2063  14.1238
    15.4220  17.1508

          k = 0.7862-0.5241-0.2621 (  1128 PWs)   bands (ev):

   -38.9123 -38.9067 -38.8960 -38.8916 -38.8813  -4.4868   1.5965   1.6633
     1.9276   2.0052   2.2735   2.8295   5.6508   6.7228  13.1829  13.9677
    16.3327  17.6841

          k = 1.0483-0.7862-0.2621 (  1142 PWs)   bands (ev):

   -38.9158 -38.9135 -38.9113 -38.9052 -38.8969  -4.5086   1.4725   1.7178
     1.7932   2.0410   2.0957   3.7640   5.6301   6.1689  12.5490  13.2142
    16.3452  19.1891

          k = 0.9172-0.6552-0.1310 (  1141 PWs)   bands (ev):

   -38.9187 -38.9150 -38.9094 -38.9056 -38.8990  -4.3532   1.5591   1.7396
     1.8877   2.0072   2.3226   3.1857   5.0145   5.9804  12.9274  14.5149
    16.0641  18.0663

          k = 0.7862-0.5241 0.0000 (  1138 PWs)   bands (ev):

   -38.9164 -38.9159 -38.9062 -38.9046 -38.8920  -4.4119   1.5954   1.6967
     1.9214   1.9854   2.2258   3.3063   4.8841   6.3625  13.3752  14.8872
    15.5250  18.0127

          k =-0.0000 0.2621-1.0483 (  1142 PWs)   bands (ev):

   -38.9168 -38.9152 -38.9130 -38.9129 -38.8959  -4.2962   1.4739   1.7999
     1.8496   2.0404   2.3283   3.1826   5.4825   5.4967  12.2296  12.9651
    18.3578  18.4928

          k = 0.0000 0.5241-1.0483 (  1144 PWs)   bands (ev):

   -38.9245 -38.9144 -38.9142 -38.9067 -38.9058  -4.2925   1.5868   1.7739
     1.9122   1.9591   2.4291   3.1547   5.1718   5.1995  14.0278  14.7585
    15.8347  16.2441

     the Fermi energy is    10.2129 ev

!    total energy              =    -645.51547993 Ry
     Harris-Foulkes estimate   =    -645.51547984 Ry
     estimated scf accuracy    <       0.00000006 Ry

     total all-electron energy =     -8452.285475 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -285.72517007 Ry
     hartree contribution      =     162.08358716 Ry
     xc contribution           =     -75.81270923 Ry
     ewald contribution        =    -209.63934562 Ry
     one-center paw contrib.   =    -236.42184443 Ry
     smearing contrib. (-TS)   =       0.00000227 Ry

     convergence has been achieved in   6 iterations

     Forces acting on atoms (cartesian axes, Ry/au):

     atom    1 type  1   force =     0.00000000    0.00000000    0.00000000
     atom    2 type  2   force =    -0.00000000    0.00000000   -0.00000000

     Total force =     0.000000     Total SCF correction =     0.000000


     Computing stress (Cartesian axis) and pressure

          total   stress  (Ry/bohr**3)                   (kbar)     P= -268.92
  -0.00182807   0.00000000  -0.00000000       -268.92      0.00     -0.00
   0.00000000  -0.00182807  -0.00000000          0.00   -268.92     -0.00
  -0.00000000  -0.00000000  -0.00182807         -0.00     -0.00   -268.92


     Writing output data file ref0.save/

     init_run     :      2.47s CPU      3.03s WALL (       2 calls)
     electrons    :     67.68s CPU     99.80s WALL (       9 calls)
     update_pot   :      6.45s CPU      6.57s WALL (       7 calls)
     forces       :      4.22s CPU      4.35s WALL (       9 calls)
     stress       :     10.87s CPU     10.98s WALL (       9 calls)

     Called by init_run:
     wfcinit      :      0.40s CPU      0.82s WALL (       2 calls)
     potinit      :      0.44s CPU      0.47s WALL (       2 calls)
     hinit0       :      1.53s CPU      1.63s WALL (       2 calls)

     Called by electrons:
     c_bands      :     44.01s CPU     72.63s WALL (      91 calls)
     sum_band     :      8.99s CPU     11.01s WALL (      91 calls)
     v_of_rho     :      1.36s CPU      1.47s WALL (      99 calls)
     newd         :      2.83s CPU      2.87s WALL (      99 calls)
     PAW_pot      :     12.33s CPU     13.06s WALL (     106 calls)
     mix_rho      :      0.18s CPU      0.25s WALL (      91 calls)

     Called by c_bands:
     init_us_2    :      0.68s CPU      0.82s WALL (    6061 calls)
     cegterg      :     42.47s CPU     70.64s WALL (    2639 calls)

     Called by sum_band:
     sum_band:bec :      0.03s CPU      0.04s WALL (    2842 calls)
     addusdens    :      2.85s CPU      2.88s WALL (      91 calls)

     Called by *egterg:
     h_psi        :     26.07s CPU     35.05s WALL (    7976 calls)
     s_psi        :      0.29s CPU      0.37s WALL (    7976 calls)
     g_psi        :      0.12s CPU      0.17s WALL (    5279 calls)
     cdiaghg      :     12.45s CPU     28.65s WALL (    7686 calls)

     Called by h_psi:
     h_psi:pot    :     25.94s CPU     34.92s WALL (    7976 calls)
     h_psi:calbec :      0.90s CPU      1.42s WALL (    7976 calls)
     vloc_psi     :     24.70s CPU     33.06s WALL (    7976 calls)
     add_vuspsi   :      0.32s CPU      0.40s WALL (    7976 calls)

     General routines
     calbec       :      1.43s CPU      2.20s WALL (   12123 calls)
     fft          :      0.91s CPU      1.09s WALL (    1502 calls)
     ffts         :      0.03s CPU      0.04s WALL (     190 calls)
     fftw         :     27.70s CPU     37.26s WALL (  284172 calls)
     interpolate  :      0.10s CPU      0.11s WALL (      99 calls)

     Parallel routines
     fft_scatt_xy :      2.18s CPU      2.68s WALL (  285864 calls)
     fft_scatt_yz :      9.35s CPU     14.66s WALL (  285864 calls)

     PWSCF        :   1m35.26s CPU   2m14.61s WALL


   This run was terminated on:  10:15:33  24Sep2020            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=
-------------- next part --------------
&control
calculation='vc-relax',
prefix='ref0',
tstress=.true.,
tprnfor=.true.,
disk_io='low',
pseudo_dir = '../../../QE/pseudo',
outdir='./tmp'
/
&system
ibrav=0,
  A =   5.6675
  nat = 2
  ntyp = 2
ecutwfc=40,
ecutrho=300,
occupations='smearing',
smearing='methfessel-paxton', 
degauss=0.02,
tot_charge=0
/
&electrons
    mixing_beta = 0.7,
    conv_thr =  1.0d-5
/
&ions
/
&cell
/

CELL_PARAMETERS {alat}
  0.500000000000000   0.500000000000000   0.000000000000000 
  0.500000000000000   0.000000000000000   0.500000000000000 
  0.000000000000000   0.500000000000000   0.500000000000000

ATOMIC_SPECIES
  Zn   65.38000  Zn.pbe-dnl-kjpaw_psl.1.0.0.UPF
  Se   78.96000  Se.pbe-dn-kjpaw_psl.1.0.0.UPF

K_POINTS {automatic}
8 8 8 0 0 0

ATOMIC_POSITIONS {crystal}
Zn   0.000000000000000   0.000000000000000   0.000000000000000 
Se   0.250000000000000   0.250000000000000   0.250000000000000 


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