Dear Anindya Bose,
How does your input now look like? That you were able to run 'vc-relax'
but after that the self-consistent loop does not converge sounds weird.
I usually use 'local-TF' as the mixing mode in systems with vacuum.
Greetings,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / [email protected] / 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 Tue, 7 Mar 2017, Anindya Bose wrote:
I have done my vc-relax successfully but while performing scf calculation I am
getting an error: convergence is not achieved in 100 steps.Please
help me in this issue.I have made ecutwfc=60.How to resolve this error.How can
I converge my process.
regards,
Anindya Bose
On Mon, Mar 6, 2017 at 10:34 PM, Ari P Seitsonen <[email protected]> wrote:
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 / [email protected] / 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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