One more thing: are you sure the cell parameters you give are in the right units w.r.t. PW defaults (angstrom/Bohr)? You should check this too.
regards, P. Le 28/04/2013 11:01, Ker Park a ?crit : > Hello all, > > I am doing scf calculation for bulk MoS2, but it never reaches > convergence. > I tried up to 300 Ry for 'ecut' though, the total energies were around > 250 Ry and fluctuated randomly (energies were even positive). I am > copying my 'scf.in' file below. Please generously provide any > suggestions. The crystal structure is Hexagonal structure with a basis > of 6 atoms (I think). I checked a lot of times, but my structure setup > could be wrong. I am also copying the addresses where the crystal > structure is shown. Please let me know if my structure could be simpler. > > Many thanks, > Kerr > > http://www.drilube.co.jp/english/product/molybdenum.html > > http://nsfafresh.org/wiki/index.php?title=MoS2 > > http://www.machinerylubrication.com/Read/861/solid-film-lubricants > > > ------------------------------------------------------------------------------------------------------ > > > !MoS2 scf.in > &control > calculation='scf' > restart_mode='from_scratch', > !pseudo_dir='directory where pseudopotentials are stored/', > !outdir='directory where large files are written/' > pseudo_dir='../../pseudo', > outdir='./output100' > prefix='PH', > / > &system > ibrav=4, celldm(1)=5.9715, celldm(3)=3.8905, > nat=6, ntyp=2, ecutwfc =300 > / > &electrons > conv_thr = 1.0d-8 > mixing_beta = 0.7 > / > ATOMIC_SPECIES > Mo 95.94 Mo.pw-mt_fhi.UPF > S 32.065 S.pw-mt_fhi.UPF > ATOMIC_POSITIONS alat > Mo 0 0 0 > S 2.9858 1.7238 2.9971 > S 0 0 8.6190 > Mo 2.9858 1.7238 11.6161 > S 0 0 14.6133 > S 1.5800 0.9122 20.2352 > K_POINTS automatic > 4 4 4 0 0 0 > ------------------------------------------------------------------------------------------------------------ > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -------------- next part -------------- A non-text attachment was scrubbed... Name: pascal_boulet.vcf Type: text/x-vcard Size: 413 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20130428/39cfb28d/attachment.vcf
