[Pw_forum] HSE calculation stops progressing after convergence
Giuseppe Mattioli
giuseppe.mattioli at ism.cnr.it
Fri Feb 16 12:51:20 CET 2018
Sorry!
3) play a bit with ecutfock (ecutfock=2*ecutwfc <------- is generally
safe, even less sometimes) which saves a lot of memory
Giuseppe
Quoting Shoaib <mshoaibce at gmail.com>:
> 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
GIUSEPPE MATTIOLI
CNR - ISTITUTO DI STRUTTURA DELLA MATERIA
Via Salaria Km 29,300 - C.P. 10
I-00015 - Monterotondo Scalo (RM)
Mob (*preferred*) +39 373 7305625
Tel + 39 06 90672342 - Fax +39 06 90672316
E-mail: <giuseppe.mattioli at ism.cnr.it>
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