[Pw_forum] HSE calculation stops progressing after convergence

Shoaib mshoaibce at gmail.com
Fri Feb 16 11:28:18 CET 2018


Dear Members,

 

I am trying a simple HSE calculation but it stop progressing after some time
where output file says "convergence has been achieved in  10 iterations"
without showing any further error. CPU usage still remains high but nothing
is further printed in the output file even if I wait for hours. Here is my
input file:

 

 

&CONTROL

    calculation = "scf"

    max_seconds =  8.64000e+04

    outdir      = "./"

    prefix      = "espresso"

    pseudo_dir  = " \.pseudopot"

    title       = "LiFePO4 (SCF)"

    wf_collect  = .TRUE.

    wfcdir      = "./"

    tstress     = .TRUE.

    tprnfor     = .true.

    verbosity   = 'high'

/

 

&SYSTEM

    a                         =  4.75196e+00

    b                         =  6.08735e+00

    c                         =  1.04507e+01

    degauss                   =  1.00000e-02

    ecutrho                   =  3.50000e+02

    ecutwfc                   =  3.50000e+01

    exxdiv_treatment          = "gygi-baldereschi"

    ibrav                     = 8

    input_dft                 = "hse"

    nat                       = 28

    nbnd                      = 132

    nqx1                      = 1

    nqx2                      = 1

    nqx3                      = 1

    exx_fraction              = 0.25

    ntyp                      = 4

    occupations               = "smearing"

    smearing                  = "gaussian"

    x_gamma_extrapolation     = .TRUE.

/

 

&ELECTRONS

    conv_thr         =  1.00000e-06

    electron_maxstep = 200

    adaptive_thr     = .TRUE.

    mixing_beta      =  4.00000e-01

    startingpot      = "atomic"

    startingwfc      = "atomic+random"

/

 

K_POINTS {gamma}

ATOMIC_SPECIES

Li      6.94100  Li.pbe-n-van.UPF

Fe     55.84500  Fe.pbe-sp-van.UPF

P      30.97376  P.pbe-n-van.UPF

O      15.99940  O.pbe-rrkjus.UPF

 

ATOMIC_POSITIONS {angstrom}

Li      0.000000   0.000000   0.000000

Li      2.375978   3.043675   5.225334

Li      2.375978   0.000000   5.225334

Li      0.000000   3.043675   0.000000

Fe      2.263451   4.565513   8.168085

Fe      4.639429   1.521838   7.507916

Fe      0.112526   4.565513   2.942751

Fe      2.488504   1.521838   2.282583

P       2.760801   4.565513   0.989699

P       0.384823   1.521838   4.235635

P       4.367133   4.565513   6.215033

P       1.991155   1.521838   9.460968

O       1.223358   4.565513   1.010109

O       1.359820   2.756426   8.719891

O       1.359820   0.287250   8.719891

O       3.528598   1.521838   9.440558

O       1.396395   1.521838   0.446421

O       3.599335   1.521838   4.215225

O       3.392136   5.800101   1.730777

O       3.735797   3.330925   6.956111

O       1.016158   2.756426   3.494557

O       1.016158   0.287250   3.494557

O       3.355560   4.565513  10.004246

O       3.772373   4.565513   4.778913

O       0.979582   1.521838   5.671755

O       1.152620   4.565513   6.235443

O       3.735797   5.800101   6.956111

O       3.392136   3.330925   1.730777

 

 

And last few lines of output file are

End of self-consistent calculation

 

          k = 0.0000 0.0000 0.0000 (  3575 PWs)   bands (ev):

 

   -79.0030 -79.0023 -79.0019 -78.9839 -45.2255 -45.2252 -45.2234 -45.2059

   -45.1487 -45.1485 -45.1473 -45.1309 -44.9335 -44.9334 -44.9323 -44.9147

   -15.3106 -15.1682 -15.0711 -14.9777 -12.6234 -12.6211 -12.5757 -12.5494

   -12.5403 -12.5249 -12.5217 -12.4742 -12.4125 -12.3868 -12.3624 -12.3553

    -2.5810  -2.1773  -2.1375  -2.0024  -0.9665  -0.6145  -0.5687  -0.4843

    -0.1764  -0.1015   0.1339   0.2764   0.3243   0.3686   0.4349   0.4662

     1.5656   1.9325   2.0392   2.0667   2.2272   2.2489   2.2587   2.2709

     2.3867   2.5635   2.7745   2.9206   3.0322   3.0398   3.1022   3.1224

     3.1659   3.1803   3.3798   3.4103   3.4174   3.5710   3.5829   3.5833

     3.7764   3.8840   4.0086   4.0279   4.1655   4.3439   4.7040   4.8756

     7.1039   7.1654   7.2249   7.2788   7.2957   7.3083   7.3196   7.3530

     7.4510   7.4565   7.4624   7.4743   8.0415   8.0544   8.0944   8.3315

     8.4876   8.5099   8.6253   8.6437  10.2682  12.0817  12.4471  13.1204

    13.3931  13.9195  13.9632  13.9830  14.1605  14.3201  14.5312  14.7573

    14.8969  14.9143  15.1052  15.6954  15.7497  16.0537  16.3593  16.5595

    16.5733  16.6684  16.6782  16.7533  16.9513  17.0567  17.2068  17.6553

    17.7728  17.7858  18.0596  18.5210

 

     occupation numbers

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000   1.0000

     0.9994   0.9993   0.9991   0.9987   0.0019   0.0013   0.0003   0.0000

     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

     0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000   0.0000

     0.0000   0.0000   0.0000   0.0000

 

     the Fermi energy is     7.7636 ev

 

!    total energy              =   -1586.80562557 Ry

     Harris-Foulkes estimate   =   -1586.80581500 Ry

     estimated scf accuracy    <       0.00024789 Ry

 

     convergence has been achieved in  10 iterations

 

 

Shoaib Muhammad, PhD

Department of Energy Science

Sungkyunkwan University

South Korea

 

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