i am trying to run nscf calculation
it runs? but give message
I have run scf calculation and plotted band structure? and charge density
after that i copied the same scf into nscf and modified
calculation = nscf
occupations = tetrahedra
4 4 4 to now 12 12 12
should i take it or no,?? restart_mode = 'from_scratch',
?input file attached
----
?Max angular momentum in pseudopotentials (lmaxx) =? 3
???? Waiting for input...
???? Atomic positions and unit cell read from directory:
???? ./OUT/MoSb.save/
???? Nothing found: using input atomic positions and unit cell
--------------
&control
? calculation = 'nscf',
? restart_mode = 'from_scratch',
? prefix = 'MoSb',
? 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 = 20,
? occupations = 'tetrahedra',
? nspin = 2,
? starting_magnetization(1) = 0.5d0,
?/
?&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
---
Sohail
kku
Saudi Arabia
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