Dear researchers
For BFGS relaxation of bilayer WS2..I have been using the following code...
&CONTROL
calculation = 'relax',
restart_mode = 'from_scratch',
outdir = 'D:\QuantumEspresso\Quantum ESPRESSO 64-bit
5.1.2-mpich2\WS2Bilayer\outdir',
prefix = 'WS2Bilayer',
/
&SYSTEM
ibrav = 0,
a = 1.86,
nat = 6,
ntyp = 2,
occupations = 'smearing',
smearing = 'methfessel-paxton',
degauss = 0.001,
nspin=2,
ecutwfc = 20,
ecutrho = 160,
nbnd = 30,
starting_magnetization=0.6,
/
&ELECTRONS
conv_thr = 1.0d-5,
mixing_mode = 'plain',
mixing_beta = 0.7,
diagonalization = 'david',
diago_full_acc = .true.
/
&IONS
ion_dynamics = 'bfgs',
pot_extrapolation = 'second_order',
wfc_extrapolation = 'second_order',
upscale = 100,
/
CELL_PARAMETERS
1.5 0.8660254038 0.00000
1.5 -0.8660254038 0.00000
0.0000 0.00000 15.0
ATOMIC_SPECIES
W 183.84 W.pbe-hgh.UPF
S 32.066 S.pbe-hgh.UPF
ATOMIC_POSITIONS (angstrom)
S 0.000000000 0.000000000 5.15
S 0.000000000 0.000000000 2
W 1.818653348 0.000000000 3.575
S 0.000000000 0.000000000 8.6
S 0.000000000 0.000000000 10.175
W 1.818653348 0.000000000 11.75
K_POINTS {automatic}
24 24 1 0 0 0
1. I just wanted to know whether the cutoff values are ok or not.......As I
am from EEE background..I have very little knowledge on these things.....
2. Besides should the van der waals corrections be applied in relaxation
part from the beginning?
Thanks in advance.
Sincerely yours
kanak
BUET
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