Dear Anindya,
Please provide your affiliation - to respect the other subscribers of
the forum (please go through the instructions on how to post to the
forum).
Adding to the other items mentioned in the previous responses, I would
like to point out that apparently you want to relax the lateral lattice
constant of the cell, but without further options also the vertical
lattice constant is optimised, and probably the vacuum is either reducing
or increasing (it never goes to zero, due to numerical precision if
nothing else; also the DFT+D2 dispersion correction has a long tail):
Please check the input option 'cell_dofree'.
'cell_factor = 15' does not make much sense; your threhould variables
'etot_conv_thr' and 'forc_conv_thr' look very loose to me. Are you sure
about "disk_io = 'high'"?
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / ari.p.seitso...@iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Supérieure (ENS), Département de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Mon, 6 Mar 2017, Anindya Bose wrote:
Dear Sir,
I have used this code but I didn't get the direct band gap structure of
monolayer WSe2.
&CONTROL
calculation='vc-relax',
outdir='monolayer WSe2',
prefix='calc',
pseudo_dir='/home/anindya/Desktop/pseudopotential',
verbosity='high',
disk_io='high',
wf_collect=.true.,
nstep = 50,
etot_conv_thr=1d-02,
forc_conv_thr=1d-02,
/
&SYSTEM
ibrav=4,
celldm(1)=6.2020811408d0, celldm(3)=4.3566118221d0,
nat=3,
ntyp=2,
ecutwfc=40.0d0,
ecutrho =130.0d0,
nbnd=200,
vdw_corr='Grimme-D2',
force_symmorphic=.true.,
input_dft='PBE',
occupations='fixed',
/
&ELECTRONS
diagonalization='david',
conv_thr=1d-08,
mixing_mode='plain',
mixing_beta=0.700d0,
/
&ions
ion_dynamics ='bfgs',
/
&cell
cell_dynamics ='bfgs',
cell_factor=15,
/
ATOMIC_SPECIES
Se 78.960000d0 Se_ONCV_PBE-1.0_r.oncvpsp.upf
W 183.840000d0 W_ONCV_PBE-1.1_r.oncvpsp.upf
ATOMIC_POSITIONS {alat}
W 0.5000000000d0 0.2886751346d0 2.1782995738d0
Se 0.5000000000d0 -0.2886751346d0 1.6692977456d0
Se 0.5000000000d0 -0.2886751346d0 2.6873014019d0
K_POINTS {automatic}
10 10 1 0 0 0
I have enclosed my output band structure with this mail.Can you please help me
in this regard.How can I get the correct band diagram of monolayer
WSe2(direct bandgap). I have used all the codes for spin calculation and I got
the spin orbit coupling but didn't find perfect band diagram.I will
be waiting for your response.
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