I am just starting to use this software so i have undoubtedly made a simple mistake, however I cannot seem to get SCF convergence after 100 itterations. Here is the input file I am using:
&CONTROL title = MoS2_relax , calculation = 'relax' , wf_collect = .true. , outdir = '/home/users/drubin/MoS2/temp/' , wfcdir = '/home/users/drubin/MoS2/cpu_temp/' , pseudo_dir = '/home/users/drubin/MoS2/pseudo/' , prefix = 'MoS2_relax' , verbosity = 'high' , tprnfor = .true. , / &SYSTEM ibrav = 4, celldm(1) = 5.972, celldm(3) = 24.472, nat = 6, ntyp = 2, ecutwfc = 48 , ecutrho = 407 , exxdiv_treatment = 'gygi-baldereschi' , / &ELECTRONS diagonalization = 'david' , diago_david_ndim = 8, / &IONS / ATOMIC_SPECIES Mo 95.96000 Mo.pbe-spn-kjpaw_psl.0.2.UPF S 32.06600 S.pbe-n-kjpaw_psl.0.1.UPF ATOMIC_POSITIONS crystal Mo 0.333333300 0.666666700 0.250000000 Mo 0.666666700 0.333333333 0.750000000 S 0.666666700 0.333333333 0.121000000 S 0.333333333 0.666666700 0.878999999 S 0.333333333 0.666666700 0.620999990 S 0.666666700 0.333333333 0.379000000 K_POINTS automatic 3 3 3 1 1 1 Any help is greatly appreciated. Dan R.
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