scf.out

     Program PWSCF v.6.3 starts on 13Apr2020 at 14:55:47 

     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    16 processors

     MPI processes distributed on     2 nodes
     R & G space division:  proc/nbgrp/npool/nimage =      16
     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
               file Mg.pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s)  2P renormalized
               file Ca.pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s)  3S 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          62      62     18                 1490     1490     242
     Max          63      63     19                 1493     1493     247
     Sum         997     997    293                23847    23847    3911
 


     bravais-lattice index     =            0
     lattice parameter (alat)  =       6.2772  a.u.
     unit-cell volume          =     247.3371 (a.u.)^3
     number of atoms/cell      =           14
     number of atomic types    =            3
     number of electrons       =        32.00
     number of Kohn-Sham states=           20
     kinetic-energy cutoff     =      80.0000  Ry
     charge density cutoff     =     320.0000  Ry
     convergence threshold     =      1.0E-08
     mixing beta               =       0.7000
     number of iterations used =            8  plain     mixing
     Exchange-correlation      = PBE ( 1  4  3  4 0 0)

     celldm(1)=   6.277158  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) = (   1.000000   0.000000   0.000000 )  
               a(2) = (   0.000000   1.000000   0.000000 )  
               a(3) = (   0.000000   0.000000   1.000000 )  

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000  0.000000  0.000000 )  
               b(2) = (  0.000000  1.000000  0.000000 )  
               b(3) = (  0.000000  0.000000  1.000000 )  


     PseudoPot. # 1 for Mg read from file:
     pseudo/Mg.pbe-spnl-rrkjus_psl.1.0.0.UPF
     MD5 check sum: 9996ca2d31208a261ae42168ce6c5fae
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated using "atomic" code by A. Dal Corso v.6.3
     Using radial grid of 1129 points,  4 beta functions with: 
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients 


     PseudoPot. # 2 for Ca read from file:
     pseudo/Ca.pbe-spn-rrkjus_psl.1.0.0.UPF
     MD5 check sum: be476cbee6758b394af5fd17922f3fca
     Pseudo is Ultrasoft + core correction, Zval = 10.0
     Generated using "atomic" code by A. Dal Corso v.6.2.2
     Using radial grid of 1169 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. # 3 for H  read from file:
     pseudo/H.pbe-rrkjus_psl.1.0.0.UPF
     MD5 check sum: 3f4114867bd07edc7f1424d066fc1888
     Pseudo is Ultrasoft, Zval =  1.0
     Generated using "atomic" code by A. Dal Corso v.6.3MaX
     Using radial grid of  929 points,  2 beta functions with: 
                l(1) =   0
                l(2) =   0
     Q(r) pseudized with 0 coefficients 


     atomic species   valence    mass     pseudopotential
        Mg            10.00    24.30500     Mg( 1.00)
        Ca            10.00    40.07800     Ca( 1.00)
        H              1.00     1.00800     H ( 1.00)

     48 Sym. Ops., with inversion, found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Mg  tau(   1) = (   0.0000000   0.0000000   0.0000000  )
         2           Ca  tau(   2) = (   0.5000000   0.5000000   0.5000000  )
         3           H   tau(   3) = (   0.0000000   0.5000000   0.7492361  )
         4           H   tau(   4) = (   0.0000000   0.5000000   0.2507639  )
         5           H   tau(   5) = (   0.7492361   0.0000000   0.5000000  )
         6           H   tau(   6) = (   0.2507639   0.0000000   0.5000000  )
         7           H   tau(   7) = (   0.5000000   0.7492361   0.0000000  )
         8           H   tau(   8) = (   0.5000000   0.2507639   0.0000000  )
         9           H   tau(   9) = (   0.5000000   0.0000000   0.2507639  )
        10           H   tau(  10) = (   0.5000000   0.0000000   0.7492361  )
        11           H   tau(  11) = (   0.0000000   0.7492361   0.5000000  )
        12           H   tau(  12) = (   0.0000000   0.2507639   0.5000000  )
        13           H   tau(  13) = (   0.7492361   0.5000000   0.0000000  )
        14           H   tau(  14) = (   0.2507639   0.5000000   0.0000000  )

     number of k points=    35  Methfessel-Paxton smearing, width (Ry)=  0.0200
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   0.0039062
        k(    2) = (   0.0000000   0.0000000   0.1250000), wk =   0.0234375
        k(    3) = (   0.0000000   0.0000000   0.2500000), wk =   0.0234375
        k(    4) = (   0.0000000   0.0000000   0.3750000), wk =   0.0234375
        k(    5) = (   0.0000000   0.0000000  -0.5000000), wk =   0.0117188
        k(    6) = (   0.0000000   0.1250000   0.1250000), wk =   0.0468750
        k(    7) = (   0.0000000   0.1250000   0.2500000), wk =   0.0937500
        k(    8) = (   0.0000000   0.1250000   0.3750000), wk =   0.0937500
        k(    9) = (   0.0000000   0.1250000  -0.5000000), wk =   0.0468750
        k(   10) = (   0.0000000   0.2500000   0.2500000), wk =   0.0468750
        k(   11) = (   0.0000000   0.2500000   0.3750000), wk =   0.0937500
        k(   12) = (   0.0000000   0.2500000  -0.5000000), wk =   0.0468750
        k(   13) = (   0.0000000   0.3750000   0.3750000), wk =   0.0468750
        k(   14) = (   0.0000000   0.3750000  -0.5000000), wk =   0.0468750
        k(   15) = (   0.0000000  -0.5000000  -0.5000000), wk =   0.0117188
        k(   16) = (   0.1250000   0.1250000   0.1250000), wk =   0.0312500
        k(   17) = (   0.1250000   0.1250000   0.2500000), wk =   0.0937500
        k(   18) = (   0.1250000   0.1250000   0.3750000), wk =   0.0937500
        k(   19) = (   0.1250000   0.1250000  -0.5000000), wk =   0.0468750
        k(   20) = (   0.1250000   0.2500000   0.2500000), wk =   0.0937500
        k(   21) = (   0.1250000   0.2500000   0.3750000), wk =   0.1875000
        k(   22) = (   0.1250000   0.2500000  -0.5000000), wk =   0.0937500
        k(   23) = (   0.1250000   0.3750000   0.3750000), wk =   0.0937500
        k(   24) = (   0.1250000   0.3750000  -0.5000000), wk =   0.0937500
        k(   25) = (   0.1250000  -0.5000000  -0.5000000), wk =   0.0234375
        k(   26) = (   0.2500000   0.2500000   0.2500000), wk =   0.0312500
        k(   27) = (   0.2500000   0.2500000   0.3750000), wk =   0.0937500
        k(   28) = (   0.2500000   0.2500000  -0.5000000), wk =   0.0468750
        k(   29) = (   0.2500000   0.3750000   0.3750000), wk =   0.0937500
        k(   30) = (   0.2500000   0.3750000  -0.5000000), wk =   0.0937500
        k(   31) = (   0.2500000  -0.5000000  -0.5000000), wk =   0.0234375
        k(   32) = (   0.3750000   0.3750000   0.3750000), wk =   0.0312500
        k(   33) = (   0.3750000   0.3750000  -0.5000000), wk =   0.0468750
        k(   34) = (   0.3750000  -0.5000000  -0.5000000), wk =   0.0234375
        k(   35) = (  -0.5000000  -0.5000000  -0.5000000), wk =   0.0039062

     Dense  grid:    23847 G-vectors     FFT dimensions: (  36,  36,  36)

     Estimated max dynamical RAM per process >      11.98 MB

     Estimated total dynamical RAM >     191.67 MB

     Check: negative/imaginary core charge=   -0.000011    0.000000

     Initial potential from superposition of free atoms

     starting charge   31.99411, renormalised to   32.00000
     Starting wfcs are   25 randomized atomic wfcs

     total cpu time spent up to now is        1.4 secs

     Self-consistent Calculation

     iteration #  1     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.00E-02,  avg # of iterations =  5.1

     total cpu time spent up to now is        2.2 secs

     total energy              =    -214.20643974 Ry
     Harris-Foulkes estimate   =    -214.39589225 Ry
     estimated scf accuracy    <       0.34016947 Ry

     iteration #  2     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  1.06E-03,  avg # of iterations =  2.2

     total cpu time spent up to now is        2.6 secs

     total energy              =    -214.25160754 Ry
     Harris-Foulkes estimate   =    -214.25564622 Ry
     estimated scf accuracy    <       0.00978018 Ry

     iteration #  3     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.06E-05,  avg # of iterations =  5.0

     total cpu time spent up to now is        3.4 secs

     total energy              =    -214.25450169 Ry
     Harris-Foulkes estimate   =    -214.25503602 Ry
     estimated scf accuracy    <       0.00081853 Ry

     iteration #  4     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  2.56E-06,  avg # of iterations =  4.4

     total cpu time spent up to now is        4.1 secs

     total energy              =    -214.25475220 Ry
     Harris-Foulkes estimate   =    -214.25481356 Ry
     estimated scf accuracy    <       0.00012157 Ry

     iteration #  5     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.80E-07,  avg # of iterations =  3.4

     total cpu time spent up to now is        4.6 secs

     total energy              =    -214.25477214 Ry
     Harris-Foulkes estimate   =    -214.25477238 Ry
     estimated scf accuracy    <       0.00000290 Ry

     iteration #  6     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  9.06E-09,  avg # of iterations =  4.0

     total cpu time spent up to now is        5.3 secs

     total energy              =    -214.25477562 Ry
     Harris-Foulkes estimate   =    -214.25477626 Ry
     estimated scf accuracy    <       0.00000106 Ry

     iteration #  7     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  3.30E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is        5.8 secs

     total energy              =    -214.25477579 Ry
     Harris-Foulkes estimate   =    -214.25477580 Ry
     estimated scf accuracy    <       0.00000002 Ry

     iteration #  8     ecut=    80.00 Ry     beta= 0.70
     Davidson diagonalization with overlap
     ethr =  5.81E-11,  avg # of iterations =  4.0

     total cpu time spent up to now is        6.5 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  2945 PWs)   bands (ev):

   -60.9806 -27.7742 -27.7742 -27.7742 -23.8030  -5.2597  -5.2597  -5.2597
    -3.1947   3.0130   3.0130  11.7695  11.7695  11.7695  15.3241  15.3241
    15.3241  16.9226  16.9226  19.0668

          k = 0.0000 0.0000 0.1250 (  2978 PWs)   bands (ev):

   -60.9805 -27.7795 -27.7738 -27.7738 -23.7815  -5.8270  -5.2357  -5.2357
    -2.6366   3.0803   3.2162  11.6386  11.6386  11.7960  13.0218  14.6503
    14.6503  17.1693  19.1706  19.5674

          k = 0.0000 0.0000 0.2500 (  2982 PWs)   bands (ev):

   -60.9801 -27.7919 -27.7729 -27.7729 -23.7288  -6.7222  -5.1770  -5.1770
    -1.6963   3.0478   3.8224  10.4484  11.2295  11.2295  12.3117  13.8546
    13.8546  17.6103  19.4439  22.7164

          k = 0.0000 0.0000 0.3750 (  2970 PWs)   bands (ev):

   -60.9797 -27.8043 -27.7719 -27.7719 -23.6754  -7.3791  -5.1168  -5.1168
    -0.8424   2.6924   4.8101   8.2606  10.7396  10.7396  13.5119  13.5119
    13.7575  17.5651  19.7591  22.1389

          k = 0.0000 0.0000-0.5000 (  2946 PWs)   bands (ev):

   -60.9796 -27.8093 -27.7715 -27.7715 -23.6529  -7.6152  -5.0915  -5.0915
    -0.4382   2.4173   5.7933   6.8757  10.5293  10.5293  13.4326  13.4326
    15.3131  16.6156  19.9062  21.2340

          k = 0.0000 0.1250 0.1250 (  2989 PWs)   bands (ev):

   -60.9803 -27.7798 -27.7781 -27.7735 -23.7606  -5.9444  -5.5776  -5.2117
    -2.1463   3.2217   3.3159  10.6674  11.5568  12.1559  12.4583  14.0639
    14.2886  18.6472  18.9169  19.8401

          k = 0.0000 0.1250 0.2500 (  2985 PWs)   bands (ev):

   -60.9800 -27.7912 -27.7775 -27.7725 -23.7098  -6.6773  -5.5995  -5.1529
    -1.2478   3.1818   3.8272   9.2720  11.1186  11.2420  13.0437  13.2980
    13.9054  18.7345  20.3036  21.5555

          k = 0.0000 0.1250 0.3750 (  2974 PWs)   bands (ev):

   -60.9796 -27.8031 -27.7763 -27.7716 -23.6582  -7.3066  -5.5144  -5.0927
    -0.3895   2.7421   4.7258   7.5492  10.7912  11.0233  12.8575  12.9829
    14.7678  18.6586  20.6275  22.3112

          k = 0.0000 0.1250-0.5000 (  2970 PWs)   bands (ev):

   -60.9794 -27.8080 -27.7758 -27.7712 -23.6366  -7.5367  -5.4756  -5.0674
     0.0442   2.4002   5.8776   6.0839  10.5861  11.0997  12.6235  12.9209
    16.1429  17.6562  20.7784  21.5821

          k = 0.0000 0.2500 0.2500 (  3003 PWs)   bands (ev):

   -60.9796 -27.7907 -27.7874 -27.7716 -23.6635  -6.6826  -6.2435  -5.0940
    -0.3610   3.5599   3.5864   7.9054  10.7992  11.1972  12.4099  12.7581
    15.5499  20.0188  21.7501  21.8691

          k = 0.0000 0.2500 0.3750 (  2981 PWs)   bands (ev):

   -60.9792 -27.8003 -27.7868 -27.7707 -23.6163  -7.1249  -6.2653  -5.0337
     0.5474   2.8608   4.2245   6.6382  10.9176  11.1320  12.0164  12.5432
    16.9038  20.4402  22.0532  22.2576

          k = 0.0000 0.2500-0.5000 (  3004 PWs)   bands (ev):

   -60.9791 -27.8049 -27.7861 -27.7703 -23.5966  -7.3361  -6.2131  -5.0083
     1.1138   2.3008   4.8420   5.7734  10.7308  11.9078  11.9392  11.9692
    18.3969  19.0612  22.1950  22.3122

          k = 0.0000 0.3750 0.3750 (  3000 PWs)   bands (ev):

   -60.9789 -27.7982 -27.7966 -27.7698 -23.5738  -6.9804  -6.8085  -4.9733
     1.4757   2.7854   3.8086   5.6914  10.9982  11.3267  11.6517  12.6701
    18.9100  20.8446  21.3910  22.2634

          k = 0.0000 0.3750-0.5000 (  2994 PWs)   bands (ev):

   -60.9787 -27.8018 -27.7962 -27.7694 -23.5559  -7.1176  -6.8033  -4.9479
     2.0577   2.3744   4.0771   4.9738  10.8877  11.2272  12.3107  12.5087
    19.8980  20.7171  20.9951  21.5684

          k = 0.0000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -60.9786 -27.8005 -27.8005 -27.7691 -23.5389  -7.0207  -7.0207  -4.9224
     1.8973   3.5574   3.8686   3.8686  10.9569  10.9569  12.7533  12.7533
    20.1361  20.2281  20.5763  21.1202

          k = 0.1250 0.1250 0.1250 (  2984 PWs)   bands (ev):

   -60.9802 -27.7799 -27.7776 -27.7776 -23.7405  -6.0255  -5.5440  -5.5440
    -1.6994   3.3819   3.3819  10.1439  11.1970  11.1970  13.0864  13.0864
    15.9273  18.5083  18.5083  20.1313

          k = 0.1250 0.1250 0.2500 (  2988 PWs)   bands (ev):

   -60.9798 -27.7904 -27.7775 -27.7766 -23.6912  -6.6338  -5.6487  -5.4613
    -0.8384   3.3062   3.8615   9.1036   9.5436  11.1819  12.9022  14.0077
    15.2479  18.6925  20.7636  20.8611

          k = 0.1250 0.1250 0.3750 (  2992 PWs)   bands (ev):

   -60.9794 -27.8021 -27.7762 -27.7756 -23.6412  -7.2359  -5.5709  -5.3759
     0.0212   2.8057   4.6562   7.2912   9.5777  11.0077  12.6663  14.5395
    15.2667  18.7679  21.2456  21.9651

          k = 0.1250 0.1250-0.5000 (  2976 PWs)   bands (ev):

   -60.9793 -27.8068 -27.7757 -27.7751 -23.6202  -7.4600  -5.5318  -5.3398
     0.4914   2.3969   5.5923   6.0140   9.7315  10.8471  12.5237  14.3412
    16.7201  17.8441  20.8941  22.4862

          k = 0.1250 0.2500 0.2500 (  2985 PWs)   bands (ev):

   -60.9794 -27.7898 -27.7868 -27.7759 -23.6458  -6.6376  -6.1941  -5.4483
    -0.0093   3.6333   3.6922   8.0038   8.9744  10.1536  13.3734  15.1913
    15.7874  20.0077  20.7165  20.9763

          k = 0.1250 0.2500 0.3750 (  2985 PWs)   bands (ev):

   -60.9791 -27.7994 -27.7863 -27.7748 -23.5996  -7.0588  -6.2227  -5.3648
     0.8679   2.9688   4.1858   6.7354   9.0420   9.8981  13.5982  14.9353
    17.0270  20.1129  20.2805  22.2816

          k = 0.1250 0.2500-0.5000 (  2992 PWs)   bands (ev):

   -60.9789 -27.8039 -27.7855 -27.7744 -23.5802  -7.2647  -6.1728  -5.3284
     1.4866   2.3371   4.6007   6.0163   9.4418   9.5925  13.8224  14.5891
    18.6383  19.0280  19.7993  21.6530

          k = 0.1250 0.3750 0.3750 (  2986 PWs)   bands (ev):

   -60.9787 -27.7974 -27.7960 -27.7739 -23.5573  -6.9184  -6.7490  -5.2852
     1.6818   2.9845   3.7216   5.8283   9.1290   9.6583  14.0497  14.8943
    18.8923  19.0070  21.6463  22.4744

          k = 0.1250 0.3750-0.5000 (  2994 PWs)   bands (ev):

   -60.9786 -27.8010 -27.7956 -27.7734 -23.5396  -7.0522  -6.7452  -5.2503
     2.1376   2.6502   3.9108   5.1845   9.4397   9.4876  14.5408  14.6208
    18.4691  20.0165  21.5522  21.8513

          k = 0.1250-0.5000-0.5000 (  3004 PWs)   bands (ev):

   -60.9784 -27.7998 -27.7998 -27.7730 -23.5225  -6.9581  -6.9581  -5.2161
     1.9919   3.7203   3.7203   4.1105   9.5420   9.5420  14.7950  14.7950
    17.9832  20.2824  21.2125  22.9249

          k = 0.2500 0.2500 0.2500 (  2998 PWs)   bands (ev):

   -60.9791 -27.7887 -27.7856 -27.7856 -23.6025  -6.5919  -6.0705  -6.0705
     0.7091   3.7574   3.7574   7.7790   8.2505   8.2505  15.6831  15.6831
    17.7297  19.3827  20.0972  20.0972

          k = 0.2500 0.2500 0.3750 (  2994 PWs)   bands (ev):

   -60.9787 -27.7973 -27.7856 -27.7844 -23.5586  -6.8937  -6.2020  -5.9401
     1.4855   3.2000   3.9064   6.9976   7.6658   8.4790  15.9603  17.3518
    17.6171  18.2331  20.3649  22.5155

          k = 0.2500 0.2500-0.5000 (  2972 PWs)   bands (ev):

   -60.9786 -27.8015 -27.7847 -27.7838 -23.5402  -7.0831  -6.1639  -5.8839
     2.2523   2.3942   3.9816   6.5474   7.8321   8.5457  16.2050  16.8714
    17.8227  19.2884  19.6187  21.5369

          k = 0.2500 0.3750 0.3750 (  3005 PWs)   bands (ev):

   -60.9784 -27.7957 -27.7946 -27.7837 -23.5171  -6.7635  -6.5987  -5.9260
     2.0339   3.2598   3.4590   6.3494   7.7333   8.1505  16.9463  17.0329
    18.0130  19.2961  21.7818  22.6019

          k = 0.2500 0.3750-0.5000 (  3000 PWs)   bands (ev):

   -60.9782 -27.7993 -27.7943 -27.7831 -23.4996  -6.8862  -6.5997  -5.8771
     2.3334   2.9605   3.4486   5.9554   7.8744   8.2602  16.5006  17.5866
    17.7031  20.3593  21.9404  21.9908

          k = 0.2500-0.5000-0.5000 (  3000 PWs)   bands (ev):

   -60.9781 -27.7983 -27.7983 -27.7827 -23.4826  -6.7994  -6.7994  -5.8309
     2.2320   3.3052   3.3052   5.4180   8.2173   8.2173  16.0303  17.9605
    17.9605  20.6947  21.4398  24.2511

          k = 0.3750 0.3750 0.3750 (  3010 PWs)   bands (ev):

   -60.9780 -27.7942 -27.7932 -27.7932 -23.4762  -6.6242  -6.4376  -6.4376
     2.3343   3.1172   3.1172   6.9828   7.3432   7.3432  15.6559  19.7692
    19.7692  20.7049  22.0774  22.0774

          k = 0.3750 0.3750-0.5000 (  3012 PWs)   bands (ev):

   -60.9779 -27.7976 -27.7931 -27.7927 -23.4591  -6.7069  -6.4843  -6.3671
     2.5041   2.9101   2.9533   6.9396   7.1071   7.6917  15.1938  20.3947
    20.4387  20.9404  22.4486  22.7797

          k = 0.3750-0.5000-0.5000 (  3000 PWs)   bands (ev):

   -60.9777 -27.7969 -27.7969 -27.7922 -23.4422  -6.6281  -6.6281  -6.3550
     2.4918   2.8217   2.8217   6.7626   7.5448   7.5448  14.7261  21.2519
    21.4188  21.4188  21.6210  23.3531

          k =-0.5000-0.5000-0.5000 (  3016 PWs)   bands (ev):

   -60.9776 -27.7963 -27.7963 -27.7963 -23.4252  -6.5530  -6.5530  -6.5530
     2.6062   2.6062   2.6062   7.3537   7.3537   7.3537  14.2612  21.5718
    21.5718  22.7104  24.2618  24.2618

     the Fermi energy is    16.1050 ev

!    total energy              =    -214.25477582 Ry
     Harris-Foulkes estimate   =    -214.25477582 Ry
     estimated scf accuracy    <          2.7E-09 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =     -72.29253167 Ry
     hartree contribution      =      52.27660419 Ry
     xc contribution           =     -40.74424134 Ry
     ewald contribution        =    -153.49458852 Ry
     smearing contrib. (-TS)   =      -0.00001848 Ry

     convergence has been achieved in   8 iterations

     Writing output data file MgCaH.save/
 
     init_run     :      0.35s CPU      0.37s WALL (       1 calls)
     electrons    :      4.86s CPU      5.07s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      0.16s CPU      0.18s WALL (       1 calls)
     potinit      :      0.01s CPU      0.01s WALL (       1 calls)
     hinit0       :      0.07s CPU      0.08s WALL (       1 calls)

     Called by electrons:
     c_bands      :      4.37s CPU      4.54s WALL (       8 calls)
     sum_band     :      0.45s CPU      0.47s WALL (       8 calls)
     v_of_rho     :      0.02s CPU      0.02s WALL (       9 calls)
     newd         :      0.03s CPU      0.03s WALL (       9 calls)
     mix_rho      :      0.00s CPU      0.00s WALL (       8 calls)

     Called by c_bands:
     init_us_2    :      0.06s CPU      0.06s WALL (     595 calls)
     cegterg      :      4.24s CPU      4.41s WALL (     280 calls)

     Called by sum_band:
     sum_band:bec :      0.00s CPU      0.00s WALL (     280 calls)
     addusdens    :      0.03s CPU      0.03s WALL (       8 calls)

     Called by *egterg:
     h_psi        :      2.11s CPU      2.24s WALL (    1405 calls)
     s_psi        :      0.06s CPU      0.06s WALL (    1405 calls)
     g_psi        :      0.02s CPU      0.02s WALL (    1090 calls)
     cdiaghg      :      1.72s CPU      1.76s WALL (    1370 calls)

     Called by h_psi:
     h_psi:pot    :      2.10s CPU      2.23s WALL (    1405 calls)
     h_psi:calbec :      0.11s CPU      0.12s WALL (    1405 calls)
     vloc_psi     :      1.93s CPU      2.04s WALL (    1405 calls)
     add_vuspsi   :      0.06s CPU      0.06s WALL (    1405 calls)

     General routines
     calbec       :      0.14s CPU      0.15s WALL (    1685 calls)
     fft          :      0.01s CPU      0.02s WALL (     100 calls)
     ffts         :      0.00s CPU      0.00s WALL (       8 calls)
     fftw         :      2.10s CPU      2.23s WALL (   39542 calls)
 
     Parallel routines
     fft_scatt_xy :      0.17s CPU      0.19s WALL (   39650 calls)
     fft_scatt_yz :      1.02s CPU      1.09s WALL (   39650 calls)
 
     PWSCF        :     6.32s CPU         6.80s WALL

 
   This run was terminated on:  14:55:54  13Apr2020            

=------------------------------------------------------------------------------=
   JOB DONE.
=------------------------------------------------------------------------------=