You can refer to Phonopy's webpage directly in which Dr. Togo has already
shown several examples using Phonopy+QE.
You were using the "finite displacement method" of supercells to get the
force constants, thus the supercell structures used for force calculations
were defined with "finite displaceme
On Fri, Jul 3, 2020 at 1:36 AM Shen, Ziheng wrote:
I’m wondering is spin-polarized calculation only available for standard
> functionals such as PBE?
>
spin-polarized calculations are available for many functionals, but not
all. The less "standard" a functional is, the harder and less likely
Dear Rekha,
This is not the problem, I really write nqx1=5, nqx2=5, nqx3=3.
Any idea?
Regards,
Antoine Jay
Le Samedi, Juillet 04, 2020 05:37 CEST, rekha sharma a
écrit:
Hii,Please correct ndx3 to nqx3. Best wishesRekha On Sat, Jul 4, 2020, 07:07
Antoine Jay wrote:Dear all,
I would like t
lambda.out file is as follows
*Devaparna Bhattacharya*
*Research Scholar,*
*University of Hyderabad- Hyderabad,*
*INDIA- 500046,*
*Contact no.- 8240155700*
On Sat, Jul 4, 2020 at 1:44 PM Devaparna Bhattacharya
wrote:
> Sir
> I tried to follow this tutorial for calculation of Tc but lambda.out
>
Thanks for reply Yue-Wen
I used the supercell 001 file to further calculation of SCF. in QE-6.3
But it has an error .
input file
&control
calculation = 'scf',
prefix = '2d_exc1',
outdir = './tmp/'
pseudo_dir = './'
verbosity = 'high'
/
&system
ibrav = 0,
celldm(1)
Dear all,
I checked the available pseudopotentials at
http://www.quantum-espresso.org/pseudopotentials and I wonder if there would
be fully relativistic PP up to Z=118 (currently these are up to Z=94).
Miro
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Dear QE users and developers,
I'm using turbo_eels + turbo_spectrum to get the dielectric function of
gold and aluminum alloys. The calculations finish with no major problems,
however, the output file showed a violation of around 17% of the sum rule.
I've increased the k points sampling with no ap
