Dear Users
I? run scf and nscf and calculated band structure and DOS succesfully for
Molybdenum Disulphide (valence electron =36) in a 4x4x4 with nbnd =20
but the problem in band structure i couldnot see sufficient no. of bands
Then i tried to repeat the same in 12x12x12 with nbnd=30 but the program failed
to run
Should i try for lesser mesh for scf? and do bigger mesh for nscf ????
&control
? calculation = 'scf',
? restart_mode = 'from_scratch',
? prefix = 'MoSb1',
? pseudo_dir = '/home/sandeep/espresso-4.2.1/pseudo',
? outdir = './OUT',
?/
?&system
? ibrav = 4, celldm(1) = 6.0281946, celldm(3) = 3.89, nat = 6, ntyp = 2,
? ecutwfc = 70,
? ecutrho = 300,
? nbnd = 30,
? occupations = 'smearing', smearing = 'gaussian', degauss = 0.001,
? nspin = 2,
? starting_magnetization(1) = 0.1d0,
?/
?&electrons
? mixing_beta = 0.3,
? conv_thr = 1.0d-9,
?/
ATOMIC_SPECIES
Mo? 95.96? Mo.pw91-n-van.UPF
S?? 32.06? S.pw91-van_ak.UPF
ATOMIC_POSITIONS {crystal}
Mo? 0.33333333? 0.66666667? 0.25000000
Mo? 0.66666667? 0.33333333? 0.75000000
S?? 0.33333333? 0.66666667? 0.62000000
S?? 0.66666667? 0.33333333? 0.12000000
S?? 0.66666667? 0.33333333 -0.62000000
S?? 0.33333333? 0.66666667 -0.12000000
K_POINTS AUTOMATIC
12 12 12 1 1 1
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