Dear Sir,
I have made a scf calculation for wurtzite CdS. After convergence, I found
that the HOMO lies above the LUMO
(highest occupied, lowest unoccupied level (ev): 9.92018.8829).
Could you suggest the source of such strange result?
--
Thanks and regards,
Olga Sedelnikova
Nikolaev
.
ibrav=0 option was used because I need to enlarge unit cells in x and y
directions independently of each other for further calculations.
I am attaching the input file with the mail.
I really appreciate any help you can provide.
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS
sly I used C.pz-vbc.UPF with the same scf, nscf and eps files, this
error has never appeared.
Thank you in advance,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS
___
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users mailing
Dear all,
I cannot find any documentation about vdw code. Please describe basic
approaches used for polarizability calculations.
Examples 33 and 34 illustrates how to use ph.x and vdw.x to calculate
polarizability of methane molecules. But results do not agree esecially for
static value. Which met
Dear Users,
I need to calculate the value of DOS at Ef. But I could not find it in the
out files of pw.x (neither for scf - nor for nscf - calculations) or in the
out files of PP codes (dos.x and projwfc.x.).
How can I find this value?
Best regards,
Olga Sedelnikova
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Dear All,
What units are used by pwscf for DOS and PDOS?
Thank you,
O.Sedelnikova
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0.0.5000
K_POINTS {automatic}
6 6 6 0 0 0
Inthis cause:
from electrons : error # 1
charge is wrong
Maybe somebody has already dealed with this problem and can advice the
correct options for graphene.
Any suggestion will be appreciated.
--
Best wishes,
O
and 1.2 Angstroms correspondingly. For
graphene calculations the unit cell was compressed along the z-axis and C-C
bond length decreased. However the "relax" calculation is fine.
Can anybody recommend the right options for "vc-relax" calculation of
graphite?
Thank you,
Olga Sed
Dear All,
I have improved the cutoff energy (30 Ry) and used C.pbe-rrkjus.UPF.
All calculations of graphite and graphene were successful for damp and bfgs
dynamics.
Thank you very much for your kind help!
--
Best wishes,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS
you
Olga Sedelnikova
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Dear PWscf Users,
I 've used projwfc.x post processing code to find the partial DOS. The
second collunm of pdos_tot (dos(E)) agrees with the DOS obtained by dos.x PP
, the third collumn (pdos(E)) is the sum of all ldos (from files like
f.pdos_atm_4(C)_wfc_2(p)). I was confused to find discreapenc
Dear PWscf Users,
I have a question about epsilon.x PP. How should I chose the values for the
broading parameters (intersmear and intrasmear)? From experiment?
Thank you,
O.Sedelnikova
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Dear All,
I'm interesting in calculation of the Au monolayer (111)/graphene slab.
What PP for Au do you recommend for my purpose?
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Thanks,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS
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Dear Dr. Savita Pundlik,
Thank you very much for your response!
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Best wishes,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry of SB RAS
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Dear PWScf Users,
I try to do the dielectric tensor calculations. At first I did the
scf-calculation after that I used the code epsilon.x. This code didn't find
files created by the scf calculation (*.save in outdir).
Why such a problem occurs?
My input files is as following:
: scf
&CONTROL
l save directory or plus wfc? or data-file.xml and charge-density.dat
files will be enough?
Hope to your kind help,
Olga Sedelnikova
pg-1.nscf.in
Description: Binary data
epsi.dat
Description: Binary data
eps
Description: Binary data
___
users m
Dear All,
I am trying to optimize NH3 molecul.
The error was:
from readpp : error # 2
inconsistene DFT read
My input file was:
&control
calculation='relax',
restart_mode='from_scratch',
prefix='nh3',
disk_io='low',
wf_collect=.TRUE.,
pseudo_dir='',
outdir=''
/
&system
ibrav = 0,
celldm(1)= 1.0
na
0.555 -1.882
H-1.939 -0.397 -0.623
H-1.3490.938 -1.372
K_POINTS {automatic}
1 1 1 0 0 0
I did not see this error before.
I great appreciate all your instructions.
Best regards,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry SB RAS
Novosibirsk, Russia
Dear Gabriele,
Thank you for helping over my problem!
Best regards,
Olga Sedelnikova
Nikolaev Institute of Inorganic Chemistry SB RAS
Novosibirsk, Russia
> Probably you are trying to use at the same time PPs that have been built
> for different XC functionals.
>
> This is a FA
igenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
WARNING: 1 eigenvalues not converged
iter #81 charge diff. 1.99492123 thresh_veff
0.0096
**unstability happens**
Thanks in advanc
m pb1 (vacuum-slab-vacuum. file H2O.bc1.in). I was suprised
but execution was aborted.
Maybe someone faced the same difficulty in ESM calculating?
The *.in and *.out files are attached.
--
Best wishes,
Olga Sedelnikova
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