[Pw_forum] Not converging scf calculation

[Ker Park]

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------------------------------------------------------------------------------------------------------------ 		 	   		  
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