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 <mshoai...@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.matti...@ism.cnr.it> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum