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.UPFATOMIC_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 20.2352K_POINTS
automatic 4 4 4 0 0
0------------------------------------------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://pwscf.org/pipermail/pw_forum/attachments/20130428/1e78817e/attachment.html
