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------------------------------------------------------------------------------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130428/b2190c66/attachment.html
