Dear all, I am now calculating nscf of my system : CsPbI3 with Quantum Espresso 5.0.2 in Ubuntu 14.04. Normally I never had an error while running nscf calculation but recently I got this notifications:
Error in routine potinit (1): starting and expected charges differ FYI, the system has no total charge and I do not aim to change the charge too. There was a discussion found out on google that it may be due to the old version of compiler but this error only appeared in this CsPbI3 system while calculations of other systems were going well. Hence, I was thinking it is not a problem of compiler version. Besides, as I aim to compare the difference of smearing type, I also had run this calculation with 'mv' smearing but they both gave the same error message. Could any body please comment and/or give a suggestion for this case? Thank you very much in advance. Best Regards, Efi Dwi Indari Research Assistant at Institut Teknologi Bandung, Indonesia PS: Please kindly find below both the scf and nscf input files. scf input file : &control pseudo_dir='/share/apps/espresso-5.0.2/pseudo/', outdir='/home/efidwiindari/CsPI/', prefix='CsPIgs' wf_collect=.TRUE. verbosity='high' / &system ibrav=8, a=10.458100043501, b=4.80100001834430401, c=17.776100068719696168, nat=5, ntyp=3, ecutwfc= 40.0, ecutrho= 320.0, occupations='smearing', smearing='mp', degauss=0.01, tot_charge=0.0, / &electrons mixing_beta=0.4, / ATOMIC_SPECIES Pb 207.20 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF Cs 132.91 Cs.pbe-mt_bw.UPF I 126.90 I.pbe-n-rrkjus_psl.0.2.UPF ATOMIC_POSITIONS crystal Pb 0.000000000 0.000000000 0.000000000 Cs 0.500000000 0.500000000 0.500000000 I 0.500000000 0.000000000 0.000000000 I 0.000000000 0.500000000 0.000000000 I 0.000000000 0.000000000 0.500000000 K_POINTS automatic 6 12 3 0 0 0 nscf input file: &control calculation='bands' pseudo_dir='/share/apps/espresso-5.0.2/pseudo/', outdir='/home/efidwiindari/CsPI/', prefix='CsPIgs' verbosity='high' wf_collect=.TRUE. / &system ibrav=8, a=10.458100043501, b=4.80100001834430401, c=17.776100068719696168, nat=5, ntyp=3, ecutwfc= 40.0, ecutrho= 320.0, occupations='smearing', smearing='mp', degauss=0.01, nbnd=22, tot_charge=0.0, / &electrons mixing_beta=0.4, / &bands / ATOMIC_SPECIES Pb 207.20 Pb.pbe-dn-rrkjus_psl.0.2.2.UPF I 126.90 I.pbe-n-rrkjus_psl.0.2.UPF Cs 132.91 Cs.pbe-mt_bw.UPF ATOMIC_POSITIONS crystal Pb 0.000000000 0.000000000 0.000000000 Cs 0.500000000 0.500000000 0.500000000 I 0.500000000 0.000000000 0.000000000 I 0.000000000 0.500000000 0.000000000 I 0.000000000 0.000000000 0.500000000 K_POINTS 13 0.0 0.0 0.0 1 !G 0.5 0.0 0.0 2 !X 0.5 0.5 0.0 3 !S 0.0 0.5 0.0 4 !Y 0.0 0.0 0.0 5 !G 0.0 0.0 0.5 6 !Z 0.5 0.0 0.5 7 !U 0.5 0.5 0.5 8 !R 0.0 0.5 0.5 9 !T 0.0 0.0 0.5 10 !Z 0.0 0.5 0.5 11 !T 0.5 0.0 0.0 12 !X 0.5 0.5 0.5 13 !R
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