[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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