[Pw_forum] Order of Total Energy in SCF calculations

Manu Hegde mhegde at uwaterloo.ca
Sat Dec 21 01:35:43 CET 2013


Hello,
Here is my new input file and output file. Now I am getting some reasonable
values of total energy!. Hope my things are working better!

 &CONTROL
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/owner/' ,
                  pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,
                      prefix = 'newco' ,
 /
 &SYSTEM
                       ibrav = -12,
                           A = 12.208 ,
                           B = 3.031 ,
                           C = 5.751 ,
                       cosAB = 0 ,
                       cosAC = -0.23 ,
                       cosBC = 0 ,
                         nat = 20,
                        ntyp = 2,
                     ecutwfc = 70 ,
                     ecutrho = 800 ,
                       nosym = .true. ,
                        nbnd = 50,
                  tot_charge = 0.000000,
                 occupations = 'smearing' ,
                     degauss = 0.001 ,
                    smearing = 'gaussian' ,
            exxdiv_treatment = 'gygi-baldereschi' ,
 /
 &ELECTRONS
            electron_maxstep = 200,
                    conv_thr = 1.D-10 ,
                 startingpot = 'file' ,
                 startingwfc = 'atomic' ,
                 mixing_mode = 'local-TF' ,
                 mixing_beta = 0.4 ,
                 mixing_ndim = 10,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Ga   69.72300  Ga.pbe-mt_fhi.UPF
    O   15.99400  O.pbe-kjpaw.UPF
ATOMIC_POSITIONS crystal
   Ga      0.909000000    1.000000000    0.205000000    1  1  1
   Ga      0.841000000    0.500000000    0.685000000    1  1  1
   Ga      0.659000000    1.000000000    0.315000000    1  1  1
   Ga      0.591000000    0.500000000    0.795000000    1  1  1
   Ga      0.409000000    0.500000000    0.205000000    1  1  1
   Ga      0.341000000    1.000000000    0.685000000    1  1  1
   Ga      0.159000000    0.500000000    0.315000000    1  1  1
   Ga      0.091000000    1.000000000    0.795000000    1  1  1
    O      0.996000000    0.500000000    0.253000000    1  1  1
    O      0.827000000    1.000000000    0.439000000    1  1  1
    O      0.834000000    1.000000000    0.891000000    1  1  1
    O      0.673000000    0.500000000    0.561000000    1  1  1
    O      0.666000000    0.500000000    0.109000000    1  1  1
    O      0.496000000    1.000000000    0.253000000    1  1  1
    O      0.504000000    1.000000000    0.747000000    1  1  1
    O      0.327000000    0.500000000    0.439000000    1  1  1
    O      0.334000000    0.500000000    0.891000000    1  1  1
    O      0.166000000    1.000000000    0.109000000    1  1  1
    O      0.173000000    1.000000000    0.561000000    1  1  1
    O      0.000400000    0.500000000    0.747000000    1  1  1
K_POINTS gamma

Output file is,


     Program PWSCF v.5.0.2 (svn rev. 9392) starts on 20Dec2013 at 17:15:27

     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);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote.php

     Serial version

     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
     Waiting for input...
     Reading input from standard input
               file Ga.pbe-mt_fhi.UPF: wavefunction(s)  4d 4f renormalized

     gamma-point specific algorithms are used

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum        8397    2957    739               533965   110565   13829
     Tot        4199    1479    370



     bravais-lattice index     =          -12
     lattice parameter (alat)  =      23.0698  a.u.
     unit-cell volume          =    1397.5532 (a.u.)^3
     number of atoms/cell      =           20
     number of atomic types    =            2
     number of electrons       =        96.00
     number of Kohn-Sham states=           50
     kinetic-energy cutoff     =      70.0000  Ry
     charge density cutoff     =     800.0000  Ry
     convergence threshold     =      1.0E-10
     mixing beta               =       0.4000
     number of iterations used =           10  local-TF  mixing
     Exchange-correlation      =  SLA  PW   PBX  PBC ( 1 4 3 4 0)
     EXX-fraction              =        0.00

     celldm(1)=  23.069777  celldm(2)=   0.248280  celldm(3)=   0.471085
     celldm(4)=   0.000000  celldm(5)=  -0.230000  celldm(6)=   0.000000

     crystal axes: (cart. coord. in units of alat)
               a(1) = (   1.000000   0.000000   0.000000 )
               a(2) = (   0.000000   0.248280   0.000000 )
               a(3) = (  -0.108349   0.000000   0.458455 )

     reciprocal axes: (cart. coord. in units 2 pi/alat)
               b(1) = (  1.000000 -0.000000  0.236336 )
               b(2) = (  0.000000  4.027714 -0.000000 )
               b(3) = (  0.000000  0.000000  2.181239 )


     PseudoPot. # 1 for Ga read from file:
     /host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF
     MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8
     Pseudo is Norm-conserving, Zval =  3.0
     Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
     Using radial grid of  529 points,  3 beta functions with:
                l(1) =   1
                l(2) =   2
                l(3) =   3

     PseudoPot. # 2 for  O read from file:
     /host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF
     MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
     Pseudo is Projector augmented-wave + core cor, Zval =  6.0
     Generated using "atomic" code by A. Dal Corso (espresso distribution)
     Shape of augmentation charge: BESSEL
     Using radial grid of 1095 points,  4 beta functions with:
                l(1) =   0
                l(2) =   0
                l(3) =   1
                l(4) =   1
     Q(r) pseudized with 0 coefficients


     atomic species   valence    mass     pseudopotential
        Ga             3.00    69.72300     Ga( 1.00)
        O              6.00    15.99400      O( 1.00)

     No symmetry found



   Cartesian axes

     site n.     atom                  positions (alat units)
         1           Ga  tau(   1) = (   0.8867884   0.2482798   0.0939833
 )
         2           Ga  tau(   2) = (   0.7667806   0.1241399   0.3140417
 )
         3           Ga  tau(   3) = (   0.6248699   0.2482798   0.1444133
 )
         4           Ga  tau(   4) = (   0.5048622   0.1241399   0.3644718
 )
         5           Ga  tau(   5) = (   0.3867884   0.1241399   0.0939833
 )
         6           Ga  tau(   6) = (   0.2667806   0.2482798   0.3140417
 )
         7           Ga  tau(   7) = (   0.1248699   0.1241399   0.1444133
 )
         8           Ga  tau(   8) = (   0.0048622   0.2482798   0.3644718
 )
         9           O   tau(   9) = (   0.9685876   0.1241399   0.1159891
 )
        10           O   tau(  10) = (   0.7794346   0.2482798   0.2012618
 )
        11           O   tau(  11) = (   0.7374606   0.2482798   0.4084835
 )
        12           O   tau(  12) = (   0.6122160   0.1241399   0.2571933
 )
        13           O   tau(  13) = (   0.6541899   0.1241399   0.0499716
 )
        14           O   tau(  14) = (   0.4685876   0.2482798   0.1159891
 )
        15           O   tau(  15) = (   0.4230630   0.2482798   0.3424659
 )
        16           O   tau(  16) = (   0.2794346   0.1241399   0.2012618
 )
        17           O   tau(  17) = (   0.2374606   0.1241399   0.4084835
 )
        18           O   tau(  18) = (   0.1541899   0.2482798   0.0499716
 )
        19           O   tau(  19) = (   0.1122160   0.2482798   0.2571933
 )
        20           O   tau(  20) = (  -0.0805370   0.1241399   0.3424659
 )

     number of k points=     1  gaussian smearing, width (Ry)=  0.0010
                       cart. coord. in units 2pi/alat
        k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000

     Dense  grid:   266983 G-vectors     FFT dimensions: ( 216,  54, 100)

     Smooth grid:    55283 G-vectors     FFT dimensions: ( 125,  32,  60)

     Largest allocated arrays     est. size (Mb)     dimensions
        Kohn-Sham Wavefunctions         5.28 Mb     (   6915,   50)
        NL pseudopotentials            22.79 Mb     (   6915,  216)
        Each V/rho on FFT grid         17.80 Mb     (1166400)
        Each G-vector array             2.04 Mb     ( 266983)
        G-vector shells                 1.05 Mb     ( 137386)
     Largest temporary arrays     est. size (Mb)     dimensions
        Auxiliary wavefunctions        10.55 Mb     (   6915,  200)
        Each subspace H/S matrix        0.31 Mb     ( 200, 200)
        Each <psi_i|beta_j> matrix      0.08 Mb     (    216,   50)
        Arrays for rho mixing         177.98 Mb     (1166400,  10)
     Cannot read rho : file not found

     Initial potential from superposition of free atoms

     starting charge   95.98239, renormalised to   96.00000
     Starting wfc are  176 atomic wfcs

     total cpu time spent up to now is       70.2 secs

     per-process dynamical memory:   198.9 Mb

     Self-consistent Calculation

     iteration #  1     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.00E-05,  avg # of iterations =  8.0

     total cpu time spent up to now is       90.8 secs

     total energy              =    -534.49990206 Ry
     Harris-Foulkes estimate   =    -536.33960883 Ry
     estimated scf accuracy    <       6.27473852 Ry

     iteration #  2     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  6.54E-03,  avg # of iterations =  1.0

     total cpu time spent up to now is      104.7 secs

     total energy              =    -534.14854449 Ry
     Harris-Foulkes estimate   =    -534.82670903 Ry
     estimated scf accuracy    <       1.70800264 Ry

     iteration #  3     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.78E-03,  avg # of iterations =  3.0

     total cpu time spent up to now is      119.9 secs

     total energy              =    -534.49712345 Ry
     Harris-Foulkes estimate   =    -534.50201447 Ry
     estimated scf accuracy    <       0.11574663 Ry

     iteration #  4     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.21E-04,  avg # of iterations =  6.0

     total cpu time spent up to now is      135.5 secs

     total energy              =    -534.53424842 Ry
     Harris-Foulkes estimate   =    -534.52913790 Ry
     estimated scf accuracy    <       0.02645387 Ry

     iteration #  5     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.76E-05,  avg # of iterations =  3.0

     total cpu time spent up to now is      149.6 secs

     total energy              =    -534.53396845 Ry
     Harris-Foulkes estimate   =    -534.53509572 Ry
     estimated scf accuracy    <       0.00699713 Ry

     iteration #  6     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  7.29E-06,  avg # of iterations =  5.0

     total cpu time spent up to now is      167.0 secs

     total energy              =    -534.53630499 Ry
     Harris-Foulkes estimate   =    -534.53694437 Ry
     estimated scf accuracy    <       0.00257164 Ry

     iteration #  7     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  2.68E-06,  avg # of iterations =  2.0

     total cpu time spent up to now is      181.6 secs

     total energy              =    -534.53640749 Ry
     Harris-Foulkes estimate   =    -534.53651259 Ry
     estimated scf accuracy    <       0.00042259 Ry

     iteration #  8     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.40E-07,  avg # of iterations =  3.0

     total cpu time spent up to now is      198.7 secs

     total energy              =    -534.53654320 Ry
     Harris-Foulkes estimate   =    -534.53656413 Ry
     estimated scf accuracy    <       0.00015569 Ry

     iteration #  9     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.62E-07,  avg # of iterations =  2.0

     total cpu time spent up to now is      213.9 secs

     total energy              =    -534.53655531 Ry
     Harris-Foulkes estimate   =    -534.53655779 Ry
     estimated scf accuracy    <       0.00004015 Ry

     iteration # 10     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.18E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      229.1 secs

     total energy              =    -534.53656030 Ry
     Harris-Foulkes estimate   =    -534.53655952 Ry
     estimated scf accuracy    <       0.00001376 Ry

     iteration # 11     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.43E-08,  avg # of iterations =  3.0

     total cpu time spent up to now is      245.4 secs

     total energy              =    -534.53656215 Ry
     Harris-Foulkes estimate   =    -534.53656336 Ry
     estimated scf accuracy    <       0.00000708 Ry

     iteration # 12     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  7.38E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      261.5 secs

     total energy              =    -534.53656337 Ry
     Harris-Foulkes estimate   =    -534.53656355 Ry
     estimated scf accuracy    <       0.00000158 Ry

     iteration # 13     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.64E-09,  avg # of iterations =  3.0

     total cpu time spent up to now is      277.8 secs

     total energy              =    -534.53656394 Ry
     Harris-Foulkes estimate   =    -534.53656379 Ry
     estimated scf accuracy    <       0.00000050 Ry

     iteration # 14     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  5.16E-10,  avg # of iterations =  2.0

     total cpu time spent up to now is      293.4 secs

     total energy              =    -534.53656401 Ry
     Harris-Foulkes estimate   =    -534.53656399 Ry
     estimated scf accuracy    <       0.00000017 Ry

     iteration # 15     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.75E-10,  avg # of iterations =  3.0

     total cpu time spent up to now is      309.1 secs

     total energy              =    -534.53656403 Ry
     Harris-Foulkes estimate   =    -534.53656403 Ry
     estimated scf accuracy    <       0.00000010 Ry

     iteration # 16     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  9.95E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      325.0 secs

     total energy              =    -534.53656402 Ry
     Harris-Foulkes estimate   =    -534.53656404 Ry
     estimated scf accuracy    <       0.00000005 Ry

     iteration # 17     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  4.69E-11,  avg # of iterations =  3.0

     total cpu time spent up to now is      342.7 secs

     total energy              =    -534.53656404 Ry
     Harris-Foulkes estimate   =    -534.53656403 Ry
     estimated scf accuracy    <       0.00000001 Ry

     iteration # 18     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.09E-11,  avg # of iterations =  2.0

     total cpu time spent up to now is      359.2 secs

     total energy              =    -534.53656403 Ry
     Harris-Foulkes estimate   =    -534.53656404 Ry
     estimated scf accuracy    <          1.8E-09 Ry

     iteration # 19     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.86E-12,  avg # of iterations =  4.0

     total cpu time spent up to now is      377.7 secs

     total energy              =    -534.53656403 Ry
     Harris-Foulkes estimate   =    -534.53656403 Ry
     estimated scf accuracy    <          2.3E-09 Ry

     iteration # 20     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.86E-12,  avg # of iterations =  1.0

     total cpu time spent up to now is      392.6 secs

     total energy              =    -534.53656404 Ry
     Harris-Foulkes estimate   =    -534.53656403 Ry
     estimated scf accuracy    <          9.2E-10 Ry

     iteration # 21     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  9.59E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      409.2 secs

     total energy              =    -534.53656404 Ry
     Harris-Foulkes estimate   =    -534.53656404 Ry
     estimated scf accuracy    <          1.3E-10 Ry

     iteration # 22     ecut=    70.00 Ry     beta=0.40
     Davidson diagonalization with overlap
     ethr =  1.38E-13,  avg # of iterations =  3.0

     total cpu time spent up to now is      422.7 secs

     End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (  6915 PWs)   bands (ev):

   -12.9293 -12.4492 -12.3038 -11.1989 -11.1802 -11.1400 -10.9413 -10.7135
   -10.5850 -10.5059 -10.3184 -10.0230  -1.3338  -1.3003  -0.5498  -0.2650
     0.8346   0.9454   1.4731   1.7305   2.3159   2.8868   3.1696   3.3669
     3.3983   3.4902   3.5579   3.6814   3.7298   3.8642   4.0886   4.1710
     4.2753   4.4456   4.5371   4.6652   4.7799   4.9260   5.2477   5.3763
     5.4192   5.4899   5.5281   5.5421   5.6766   5.7982   5.9200   6.0814
     8.4296  10.5799

     the Fermi energy is     7.6616 ev

!    total energy              =    -534.53656404 Ry
     Harris-Foulkes estimate   =    -534.53656404 Ry
     estimated scf accuracy    <          7.2E-11 Ry

     The total energy is the sum of the following terms:

     one-electron contribution =    -113.64745388 Ry
     hartree contribution      =     122.28490368 Ry
     xc contribution           =     -99.37417446 Ry
     ewald contribution        =    -324.95233001 Ry
     one-center paw contrib.   =    -118.84750937 Ry
     smearing contrib. (-TS)   =      -0.00000000 Ry

     convergence has been achieved in  22 iterations

     Writing output data file newco.save

     init_run     :     69.57s CPU     69.84s WALL (       1 calls)
     electrons    :    345.90s CPU    352.48s WALL (       1 calls)

     Called by init_run:
     wfcinit      :      5.34s CPU      5.36s WALL (       1 calls)
     potinit      :     23.81s CPU     23.88s WALL (       1 calls)

     Called by electrons:
     c_bands      :     93.63s CPU     94.38s WALL (      22 calls)
     sum_band     :     86.26s CPU     88.39s WALL (      22 calls)
     v_of_rho     :     39.04s CPU     40.22s WALL (      23 calls)
     newd         :     76.77s CPU     78.55s WALL (      23 calls)
     mix_rho      :     28.03s CPU     28.11s WALL (      22 calls)

     Called by c_bands:
     init_us_2    :      0.96s CPU      0.98s WALL (      45 calls)
     regterg      :     90.76s CPU     91.50s WALL (      22 calls)

     Called by *egterg:
     h_psi        :     60.45s CPU     60.61s WALL (      92 calls)
     s_psi        :      7.19s CPU      7.20s WALL (      92 calls)
     g_psi        :      0.27s CPU      0.27s WALL (      69 calls)
     rdiaghg      :      0.91s CPU      0.91s WALL (      91 calls)

     Called by h_psi:
     add_vuspsi   :     16.12s CPU     16.14s WALL (      92 calls)

     General routines
     calbec       :     22.89s CPU     22.96s WALL (     114 calls)
     fft          :     22.16s CPU     22.20s WALL (     364 calls)
     ffts         :      5.06s CPU      5.09s WALL (     558 calls)
     fftw         :     21.70s CPU     21.77s WALL (    3848 calls)
     interpolate  :      3.54s CPU      3.74s WALL (      45 calls)
     davcio       :      0.01s CPU      0.12s WALL (      22 calls)


     PAW routines
     PAW_pot      :     24.96s CPU     24.98s WALL (      23 calls)
     PAW_ddot     :     14.89s CPU     14.90s WALL (     947 calls)

     PWSCF        :  6m55.87s CPU     7m 2.83s WALL


   This run was terminated on:  17:22:30  20Dec2013

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


Thanks,
Manu


On Fri, Dec 20, 2013 at 4:33 PM, Giovanni Pizzi <giovanni.pizzi at epfl.ch>wrote:

>  Dear Manu Hedge,
> I don't know what you mean by "perfect", anyway it seems to be that you
> still have almost overlapping atoms…
> Best,
> Giovanni
>
>
>   On 20 Dec 2013, at 22:07, Manu Hegde wrote:
>
>  Thanks for your kind reply. Yeah I repeated this time by double checking
> my crystal coordinates with both VESTA and XRYSDYNE. It is perfect.
> Lorenzo, you are right I think. I will double check my pseudopotentials
> now. Then I will run the calcuations. Here is my new input data and
> outfile, still SCF energies are out of order!
>
>  &CONTROL
>                  calculation = 'scf' ,
>                       outdir = '/home/owner/' ,
>                   pseudo_dir = '/host/qexpress/espresso-5.0.2/pseudo/' ,
>                       prefix = 'ga2o3' ,
>  /
>  &SYSTEM
>                        ibrav = -12,
>                            A = 12.34 ,
>                            B = 3.08 ,
>                            C = 5.87 ,
>                        cosAB = 0 ,
>                        cosAC = -0.24 ,
>                        cosBC = 0 ,
>                          nat = 10,
>                         ntyp = 2,
>                      ecutwfc = 70 ,
>                      ecutrho = 840 ,
>                        nosym = .false. ,
>                         nbnd = 50,
>                   tot_charge = 0.000000,
>                  occupations = 'smearing' ,
>                      degauss = 0.001 ,
>             exxdiv_treatment = 'gygi-baldereschi' ,
>  /
>  &ELECTRONS
>             electron_maxstep = 200,
>                     conv_thr = 5.D-14 ,
>                  startingpot = 'file' ,
>                  startingwfc = 'atomic' ,
>                  mixing_mode = 'local-TF' ,
>                  mixing_beta = 0.4 ,
>                  mixing_ndim = 10,
>              diagonalization = 'david' ,
>  /
> ATOMIC_SPECIES
>    Ga   69.72300  Ga.pbe-mt_fhi.UPF
>     O   15.99900  O.pbe-kjpaw.UPF
> ATOMIC_POSITIONS crystal
>    Ga      0.091000000    0.000000000    0.794000000    1  0  1
>    Ga      0.090000000    0.000000000    0.795000000    1  0  1
>    Ga      0.342000000    0.000000000    0.686000000    1  0  1
>    Ga      0.341000000    0.000000000    0.686000000    1  0  1
>     O      0.163000000    0.000000000    0.109000000    1  0  1
>     O      0.167000000    0.000000000    0.101000000    1  0  1
>     O      0.495000000    0.000000000    0.257000000    1  0  1
>     O      0.496000000    0.000000000    0.255000000    1  0  1
>     O      0.826000000    0.000000000    0.436000000    1  0  1
>     O      0.828000000    0.000000000    0.436000000    1  0  1
> K_POINTS gamma
>
>
>  Output file is
>
>
>
>      Program PWSCF v.5.0.2 (svn rev. 9392) starts on 20Dec2013 at 10:49:16
>
>      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);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote.php
>
>      Serial version
>
>      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
>      Waiting for input...
>      Reading input from standard input
>                file Ga.pbe-mt_fhi.UPF: wavefunction(s)  4d 4f renormalized
>
>      gamma-point specific algorithms are used
>
>      G-vector sticks info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>      Sum        9059    3023    749               600859   115693   14483
>      Tot        4530    1512    375
>
>
>
>      bravais-lattice index     =          -12
>      lattice parameter (alat)  =      23.3192  a.u.
>      unit-cell volume          =    1461.5653 (a.u.)^3
>      number of atoms/cell      =           10
>      number of atomic types    =            2
>      number of electrons       =        48.00
>      number of Kohn-Sham states=           50
>      kinetic-energy cutoff     =      70.0000  Ry
>      charge density cutoff     =     840.0000  Ry
>      convergence threshold     =      5.0E-14
>      mixing beta               =       0.4000
>      number of iterations used =           10  local-TF  mixing
>      Exchange-correlation      =  SLA  PW   PBX  PBC ( 1 4 3 4 0)
>      EXX-fraction              =        0.00
>
>      celldm(1)=  23.319220  celldm(2)=   0.249595  celldm(3)=   0.475689
>      celldm(4)=   0.000000  celldm(5)=  -0.240000  celldm(6)=   0.000000
>
>      crystal axes: (cart. coord. in units of alat)
>                a(1) = (   1.000000   0.000000   0.000000 )
>                a(2) = (   0.000000   0.249595   0.000000 )
>                a(3) = (  -0.114165   0.000000   0.461786 )
>
>      reciprocal axes: (cart. coord. in units 2 pi/alat)
>                b(1) = (  1.000000 -0.000000  0.247226 )
>                b(2) = (  0.000000  4.006494 -0.000000 )
>                b(3) = (  0.000000  0.000000  2.165506 )
>
>
>      PseudoPot. # 1 for Ga read from file:
>      /host/qexpress/espresso-5.0.2/pseudo/Ga.pbe-mt_fhi.UPF
>      MD5 check sum: d2addd91d8bcf9a88adfbbdfd2637de8
>      Pseudo is Norm-conserving, Zval =  3.0
>      Generated using FHI98PP, converted with fhi2upf.x v.5.0.2
>      Using radial grid of  529 points,  3 beta functions with:
>                 l(1) =   1
>                 l(2) =   2
>                 l(3) =   3
>
>      PseudoPot. # 2 for  O read from file:
>      /host/qexpress/espresso-5.0.2/pseudo/O.pbe-kjpaw.UPF
>      MD5 check sum: 90f4868982d1b5f8aada8373f3a0510a
>      Pseudo is Projector augmented-wave + core cor, Zval =  6.0
>      Generated using "atomic" code by A. Dal Corso (espresso distribution)
>      Shape of augmentation charge: BESSEL
>      Using radial grid of 1095 points,  4 beta functions with:
>                 l(1) =   0
>                 l(2) =   0
>                 l(3) =   1
>                 l(4) =   1
>      Q(r) pseudized with 0 coefficients
>
>
>      atomic species   valence    mass     pseudopotential
>         Ga             3.00    69.72300     Ga( 1.00)
>         O              6.00    15.99900      O( 1.00)
>
>       2 Sym. Ops. (no inversion) found
>
>
>
>    Cartesian axes
>
>      site n.     atom                  positions (alat units)
>          1           Ga  tau(   1) = (   0.0003527   0.0000000
> 0.3666579  )
>          2           Ga  tau(   2) = (  -0.0007614   0.0000000
> 0.3671197  )
>          3           Ga  tau(   3) = (   0.2636826   0.0000000
> 0.3167851  )
>          4           Ga  tau(   4) = (   0.2626826   0.0000000
> 0.3167851  )
>          5           O   tau(   5) = (   0.1505560   0.0000000
> 0.0503347  )
>          6           O   tau(   6) = (   0.1554693   0.0000000
> 0.0466404  )
>          7           O   tau(   7) = (   0.4656595   0.0000000
> 0.1186790  )
>          8           O   tau(   8) = (   0.4668878   0.0000000
> 0.1177554  )
>          9           O   tau(   9) = (   0.7762239   0.0000000
> 0.2013386  )
>         10           O   tau(  10) = (   0.7782239   0.0000000
> 0.2013386  )
>
>      number of k points=     1  gaussian smearing, width (Ry)=  0.0010
>                        cart. coord. in units 2pi/alat
>         k(    1) = (   0.0000000   0.0000000   0.0000000), wk =   2.0000000
>
>      Dense  grid:   300430 G-vectors     FFT dimensions: ( 216,  54, 108)
>
>      Smooth grid:    57847 G-vectors     FFT dimensions: ( 125,  32,  60)
>
>      Largest allocated arrays     est. size (Mb)     dimensions
>         Kohn-Sham Wavefunctions         5.53 Mb     (   7242,   50)
>         NL pseudopotentials            11.93 Mb     (   7242,  108)
>         Each V/rho on FFT grid         19.22 Mb     (1259712)
>         Each G-vector array             2.29 Mb     ( 300430)
>         G-vector shells                 1.18 Mb     ( 154426)
>      Largest temporary arrays     est. size (Mb)     dimensions
>         Auxiliary wavefunctions        11.05 Mb     (   7242,  200)
>         Each subspace H/S matrix        0.31 Mb     ( 200, 200)
>         Each <psi_i|beta_j> matrix      0.04 Mb     (    108,   50)
>         Arrays for rho mixing         192.22 Mb     (1259712,  10)
>
>      The initial density is read from file :
>      /home/owner/ga2o3.save/charge-density.dat
>
>
>      negative rho (up, down):  0.792E-04 0.000E+00
>      Starting wfc are   88 atomic wfcs
>
>      total cpu time spent up to now is       49.4 secs
>
>      per-process dynamical memory:   185.0 Mb
>
>      Self-consistent Calculation
>
>      iteration #  1     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  1.00E-05,  avg # of iterations = 17.0
>
>      negative rho (up, down):  0.598E-05 0.000E+00
>
>      total cpu time spent up to now is       75.3 secs
>
>      total energy              =    4938.29712853 Ry
>      Harris-Foulkes estimate   =    4938.22313787 Ry
>      estimated scf accuracy    <       0.41754104 Ry
>
>      iteration #  2     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  8.70E-04,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is       87.3 secs
>
>      total energy              =    4938.33592276 Ry
>      Harris-Foulkes estimate   =    4938.29279567 Ry
>      estimated scf accuracy    <       0.30683623 Ry
>
>      iteration #  3     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  6.39E-04,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      101.0 secs
>
>      total energy              =    4938.39891566 Ry
>      Harris-Foulkes estimate   =    4938.32812563 Ry
>      estimated scf accuracy    <       0.16581632 Ry
>
>      iteration #  4     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  3.45E-04,  avg # of iterations =  2.0
>
>      total cpu time spent up to now is      113.9 secs
>
>      total energy              =    4938.39312220 Ry
>      Harris-Foulkes estimate   =    4938.38608688 Ry
>      estimated scf accuracy    <       0.02721425 Ry
>
>      iteration #  5     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  5.67E-05,  avg # of iterations =  4.0
>
>      total cpu time spent up to now is      127.2 secs
>
>      total energy              =    4938.39390580 Ry
>      Harris-Foulkes estimate   =    4938.39118343 Ry
>      estimated scf accuracy    <       0.01307994 Ry
>
>      iteration #  6     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  2.72E-05,  avg # of iterations =  5.0
>
>      total cpu time spent up to now is      139.9 secs
>
>      total energy              =    4938.39616138 Ry
>      Harris-Foulkes estimate   =    4938.39184943 Ry
>      estimated scf accuracy    <       0.12816220 Ry
>
>      iteration #  7     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  2.72E-05,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      152.2 secs
>
>      total energy              =    4938.39448062 Ry
>      Harris-Foulkes estimate   =    4938.39337459 Ry
>      estimated scf accuracy    <       0.01271195 Ry
>
>      iteration #  8     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  2.65E-05,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      164.5 secs
>
>      total energy              =    4938.39419361 Ry
>      Harris-Foulkes estimate   =    4938.39378074 Ry
>      estimated scf accuracy    <       0.00996928 Ry
>
>      iteration #  9     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  2.08E-05,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      176.9 secs
>
>      total energy              =    4938.39418124 Ry
>      Harris-Foulkes estimate   =    4938.39408487 Ry
>      estimated scf accuracy    <       0.00287607 Ry
>
>      iteration # 10     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  5.99E-06,  avg # of iterations =  8.0
>
>      total cpu time spent up to now is      189.8 secs
>
>      total energy              =    4938.39434380 Ry
>      Harris-Foulkes estimate   =    4938.39404235 Ry
>      estimated scf accuracy    <       0.01438715 Ry
>
>      iteration # 11     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  5.99E-06,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      202.2 secs
>
>      total energy              =    4938.39410947 Ry
>      Harris-Foulkes estimate   =    4938.39408264 Ry
>      estimated scf accuracy    <       0.00392466 Ry
>
>      iteration # 12     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  5.99E-06,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      214.7 secs
>
>      total energy              =    4938.39412353 Ry
>      Harris-Foulkes estimate   =    4938.39409606 Ry
>      estimated scf accuracy    <       0.00220472 Ry
>
>      iteration # 13     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  4.59E-06,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      227.1 secs
>
>      total energy              =    4938.39412742 Ry
>      Harris-Foulkes estimate   =    4938.39411648 Ry
>      estimated scf accuracy    <       0.00077585 Ry
>
>      iteration # 14     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  1.62E-06,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      239.6 secs
>
>      total energy              =    4938.39412492 Ry
>      Harris-Foulkes estimate   =    4938.39412295 Ry
>      estimated scf accuracy    <       0.00007273 Ry
>
>      iteration # 15     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  1.52E-07,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      252.0 secs
>
>      total energy              =    4938.39412350 Ry
>      Harris-Foulkes estimate   =    4938.39412342 Ry
>      estimated scf accuracy    <       0.00000313 Ry
>
>      iteration # 16     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  6.53E-09,  avg # of iterations =  5.0
>
>      total cpu time spent up to now is      265.4 secs
>
>      total energy              =    4938.39412142 Ry
>      Harris-Foulkes estimate   =    4938.39412142 Ry
>      estimated scf accuracy    <       0.00000414 Ry
>
>      iteration # 17     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  6.53E-09,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      277.8 secs
>
>      total energy              =    4938.39412145 Ry
>      Harris-Foulkes estimate   =    4938.39412142 Ry
>      estimated scf accuracy    <       0.00000408 Ry
>
>      iteration # 18     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  6.53E-09,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      290.2 secs
>
>      total energy              =    4938.39412145 Ry
>      Harris-Foulkes estimate   =    4938.39412143 Ry
>      estimated scf accuracy    <       0.00000078 Ry
>
>      iteration # 19     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  1.62E-09,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      302.7 secs
>
>      total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <       0.00000018 Ry
>
>      iteration # 20     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  3.76E-10,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      315.1 secs
>
>      total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <       0.00000002 Ry
>
>      iteration # 21     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  5.12E-11,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      327.5 secs
>
>      total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <          3.1E-09 Ry
>
>      iteration # 22     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  6.50E-12,  avg # of iterations =  3.0
>
>      total cpu time spent up to now is      340.0 secs
>
>      total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <          2.0E-09 Ry
>
>      iteration # 23     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  4.16E-12,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      352.4 secs
>
>      total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <          6.7E-11 Ry
>
>      iteration # 24     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  1.40E-13,  avg # of iterations =  4.0
>
>      total cpu time spent up to now is      366.1 secs
>
>      total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <          2.8E-11 Ry
>
>      iteration # 25     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  1.00E-13,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      378.6 secs
>
>      total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <          1.1E-12 Ry
>
>      iteration # 26     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  1.00E-13,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      391.0 secs
>
>      total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <          9.0E-13 Ry
>
>      iteration # 27     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  1.00E-13,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      403.5 secs
>
>      total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <          2.0E-13 Ry
>
>      iteration # 28     ecut=    70.00 Ry     beta=0.40
>      Davidson diagonalization with overlap
>      ethr =  1.00E-13,  avg # of iterations =  1.0
>
>      total cpu time spent up to now is      414.3 secs
>
>      End of self-consistent calculation
>
>           k = 0.0000 0.0000 0.0000 (  7242 PWs)   bands (ev):
>
>    -90.2908 -90.0412 -89.8349 -89.8224 -89.6488 -89.4214 -86.0207 -85.9975
>    -85.7751 -40.1704 -39.8801 -39.5302 -10.6308  -9.5392  -2.5414  -1.9632
>     -1.1054  -0.2253   0.7544   1.2391   1.9599   2.6234   2.7093   2.7309
>      2.7639   3.0767   3.4409   3.4782   4.6520   5.1184   5.8085   6.0575
>      6.1719   6.4130   7.0001   7.5031   8.2702   8.3526   8.5260   8.5755
>      8.7028   8.8727   9.0694   9.3255   9.3593  10.2785  10.3479  10.9827
>     11.0547  11.5075
>
>      the Fermi energy is     2.7474 ev
>
> !    total energy              =    4938.39412144 Ry
>      Harris-Foulkes estimate   =    4938.39412144 Ry
>      estimated scf accuracy    <          4.8E-14 Ry
>
>      The total energy is the sum of the following terms:
>
>      one-electron contribution =    -416.33496719 Ry
>      hartree contribution      =     170.32220332 Ry
>      xc contribution           =     -53.05139715 Ry
>      ewald contribution        =    5293.56350757 Ry
>      one-center paw contrib.   =     -56.10496582 Ry
>      smearing contrib. (-TS)   =      -0.00025929 Ry
>
>      convergence has been achieved in  28 iterations
>
>      Writing output data file ga2o3.save
>
>      init_run     :     48.14s CPU     48.76s WALL (       1 calls)
>      electrons    :    355.54s CPU    364.84s WALL (       1 calls)
>
>      Called by init_run:
>      wfcinit      :      2.04s CPU      2.12s WALL (       1 calls)
>      potinit      :      2.63s CPU      2.95s WALL (       1 calls)
>
>      Called by electrons:
>      c_bands      :     78.83s CPU     79.80s WALL (      28 calls)
>      sum_band     :     90.95s CPU     93.75s WALL (      28 calls)
>      v_of_rho     :     53.06s CPU     54.56s WALL (      29 calls)
>      newd         :     78.22s CPU     80.58s WALL (      29 calls)
>      mix_rho      :     39.71s CPU     39.85s WALL (      28 calls)
>
>      Called by c_bands:
>      init_us_2    :      0.96s CPU      0.98s WALL (      57 calls)
>      regterg      :     76.77s CPU     77.74s WALL (      28 calls)
>
>      Called by *egterg:
>      h_psi        :     47.51s CPU     47.74s WALL (      97 calls)
>      s_psi        :      3.90s CPU      3.92s WALL (      97 calls)
>      g_psi        :      0.27s CPU      0.27s WALL (      68 calls)
>      rdiaghg      :      0.85s CPU      0.88s WALL (      96 calls)
>
>      Called by h_psi:
>      add_vuspsi   :      8.73s CPU      8.76s WALL (      97 calls)
>
>      General routines
>      calbec       :     13.45s CPU     13.51s WALL (     125 calls)
>      fft          :     30.15s CPU     30.24s WALL (     459 calls)
>      ffts         :     13.17s CPU     13.21s WALL (    1438 calls)
>      fftw         :     23.57s CPU     23.68s WALL (    4118 calls)
>      interpolate  :      4.85s CPU      5.08s WALL (      57 calls)
>      davcio       :      0.02s CPU      0.66s WALL (      28 calls)
>
>
>      PAW routines
>      PAW_pot      :     15.48s CPU     15.52s WALL (      29 calls)
>      PAW_ddot     :      9.30s CPU      9.32s WALL (    1343 calls)
>      PAW_symme    :      0.00s CPU      0.00s WALL (      56 calls)
>
>      PWSCF        :  6m44.07s CPU     6m54.45s WALL
>
>
>    This run was terminated on:  10:56:10  20Dec2013
>
>
> =------------------------------------------------------------------------------=
>    JOB DONE.
>
> =------------------------------------------------------------------------------=
>
>  Regards,
>  Manu
>
>
> On Fri, Dec 20, 2013 at 7:28 AM, Paolo Giannozzi <paolo.giannozzi at uniud.it
> > wrote:
>
>> Your input data is still wrong. What is the distance
>> between atoms 1 and 2 in your list? (hint: 0.015 A)
>>
>> P.
>> --
>>  Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
>>  Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
>>  Phone +39-0432-558216, fax +39-0432-558222
>>
>> _______________________________________________
>> Pw_forum mailing list
>> Pw_forum at pwscf.org
>> http://pwscf.org/mailman/listinfo/pw_forum
>>
>
>  _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
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