Dear Konda, Try either diago_david_ndim = 4 or diagonalization = ‘cg’
HTH, ================================================== Minkyu Park Research Institute of Basic Sciences, University of Ulsan, 93, Daehak-ro, Nam-gu, Ulsan, 44610 Republic of Korea minkyup...@ulsan.ac.kr<mailto:minkyup...@ulsan.ac.kr> +82-52-259-1473 ================================================== On 25 Aug 2021, at 5:25 PM, Kondaiah Samudrala <konda.phys...@gmail.com<mailto:konda.phys...@gmail.com>> wrote: Dear all, I am a regular user of Quantum espresso and Recently, I am facing problems with NSCF and relaxation calculations for standard structures. Below I am showing you the error and my input (Especially, this situation isobserving with version 6.7 and 6.8 onwards) WARNING: integrated charge= 304.00358018, expected= 304.00000000 total energy = -612.80361003 Ry estimated scf accuracy < 0.02578315 Ry iteration # 6 ecut= 90.00 Ry beta= 0.30 Davidson diagonalization with overlap %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine cdiaghg (205): problems computing cholesky %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% &control calculation = 'relax' restart_mode='from_scratch', prefix='silicon', etot_conv_thr = 5.0D-7 forc_conv_thr = 5.0D-3 tstress = .true. tprnfor = .true. pseudo_dir = '/home/konda/Work/PWSCF/Psuedo/lda', outdir='./tmp' / &system ibrav= 0, nat= 76, ntyp= 1, ecutwfc =90 occupations='smearing' smearing='gaussian' degauss=0.000734986 / &electrons conv_thr = 1.0d-10 mixing_beta = 0.3 / &ions / ATOMIC_SPECIES Si 28.0855 14_Si.upf CELL_PARAMETERS (Angstrom) 16.708967320 0.000000000 0.000000000 8.354483660 14.470390170 0.000000000 0.000000000 0.000000000 20.000000000 ATOMIC_POSITIONS (Angstrom) Si 0.000000 0.000000 8.450871 Si 10.553032 14.216524 8.892564 Si 3.517677 1.523199 8.450871 Si 5.716226 1.269332 8.892564 Si 7.035355 3.046398 8.450871 Si 9.233903 2.792531 8.892564 Si 10.553032 4.569597 8.450871 Si 12.751580 4.315730 8.892564 Si 14.070709 6.092796 8.450871 Si 16.269258 5.838929 8.892564 Si 17.588387 7.615995 8.450871 Si 19.786935 7.362128 8.892564 Si 21.106064 9.139194 8.450871 Si 6.595645 8.885327 8.892564 Si 7.914774 10.662393 8.450871 Si 10.113322 10.408526 8.892564 Si 11.432451 12.185592 8.450871 Si 13.631000 11.931725 8.892564 Si 14.950129 13.708791 8.450871 Si 17.148677 13.454924 8.892564 Si 10.113322 0.761599 8.450871 Si 12.311871 0.507733 8.892564 Si 13.631000 2.284798 8.450871 Si 15.829548 2.030932 8.892564 Si 17.148677 3.807997 8.450871 Si 2.638258 3.554131 8.892564 Si 3.957387 5.331196 8.450871 ... --- K_POINTS automatic 8 8 1 0 0 0 Kindly suggest to me a possible solution. Thanks in advance With Regads, Konda Dr. Samudrala Appalakondaiah Postdoctoral Researcher Department of Physics, University of Seoul, Seoul 02504 South Korea Phone no : +821028514541 Google Scholar ID: https://scholar.google.co.in/citations?user=d8_gVLwAAAAJ&hl=en _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list users@lists.quantum-espresso.org<mailto:users@lists.quantum-espresso.org> https://lists.quantum-espresso.org/mailman/listinfo/users
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