Hi,
As 'smearing' value is not given, so I suppose you used default Gaussian
smearing with spreading 0.001 Ry.
For a better convergence in metallic system, I would suggest (no
warranty) you try other smearing method
like Methfessel-Paxton or Marzari-Vanderbilt cold smearing with a little
high
Duc-Long Nguyen
Graduate student,
TIGP, Academia Sinica, Taiwan
On 10/04/2018 11:42 PM, Shubham Tyagi wrote:
Respected Sir/Ma'am
I am Shubham Tyagi. I m currently pursuing masters in
science(Physics) from IIT Jodhpur, India.
I have taken DFT as my topic for my second-year project. Now I am
facing
previous version of QE
like 6.2, 5.4.0 with the same make.inc (or make.sys).
Attached please find the make.inc and the output file.
With best regards,
Duc-Long
-- Duc-Long Nguyen PhD Student, Molecular Science and Technology
Program, TIGP Institute of Atomic and Molecular Sciences, Academia
Sinica
previous version of QE
like 6.2, 5.4.0 with the same make.inc (or make.sys).
Attached please find the make.inc and the output file.
With best regards,
Duc-Long
-- Duc-Long Nguyen PhD Student, Molecular Science and Technology
Program, TIGP Institute of Atomic and Molecular Sciences, Academia
Sinica
previous version of QE
like 6.2, 5.4.0 with the same make.inc (or make.sys).
Attached please find the make.inc and the output file.
With best regards,
Duc-Long
-- Duc-Long Nguyen PhD Student, Molecular Science and Technology
Program, TIGP Institute of Atomic and Molecular Sciences, Academia
Sinica
previous version of QE
like 6.2, 5.4.0 with the same make.inc (or make.sys).
Attached please find the make.inc and the output file.
With best regards,
Duc-Long
-- Duc-Long Nguyen PhD Student, Molecular Science and Technology
Program, TIGP Institute of Atomic and Molecular Sciences, Academia
Sinica
esh may not very
accurate with respect to your unit cell.
(4x4x1 k-mesh when b is the longest lattice parameter).
Best regards,
Duc-Long
--
Duc-Long Nguyen
Graduate Student, Molecular Science and Technology Program, TIGP
Institute of Atomic and Molecular Sciences,
Academia Sinica, Taipei 106, Tai
info and atoms position are correct
first.
+ ATOMIC_SPECIES for Pd is missing
Please sign your posts by indicating your affiliation.
Best regards,
Duc-Long
--
Duc-Long Nguyen
Graduate Student, Molecular Science and Technology Program, TIGP
Institute of Atomic and Molecular Sciences,
Academia
= kx(n-1) + dxmod
HTH,
Duc-Long
--
Duc-Long Nguyen
Graduate Student, Molecular Science and Technology Program, TIGP
Institute of Atomic and Molecular Sciences,
Academia Sinica, Taipei 106, Taiwan
Phone +886-979279073
On 06/12/2016 05:29 PM, Muthu V wrote:
Dear QE'ions
I used the Si exam
.
With best regards,
Duc-Long Nguyen
--
Duc-Long Nguyen
Graduate Student, Molecular Science and Technology Program, TIGP
Institute of Atomic and Molecular Sciences,
Academia Sinica, Taipei 106, Taiwan
Phone +886-979279073
# make.sys. Generated from make.sys.in by configure.
# compilation rules
.SUFFIXES
s *0.10168* while that of the
2nd is *1.10168, * that is a difference of 1 ang.
Elio
*From:* pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on
behalf of Duc-Long NGUYEN <longnguyen...@gmail.com>
*Sen
2 2 0 0 0
CELL_PARAMETERS alat
0.5000 -1.58106 0.
0.500 1.58106 0.
0. 0.0 4.3763
thanks
Elio Arbid
University of Nottingham
UK
___
Pw_forum mailing list
Pw_forum@pwscf.org
http://pwscf.org/mailman/listinfo/pw_forum
--
Duc-Long Nguyen
Gradua
at you can run the phonon code.
With best regards
Duc-Long Nguyen
On 7/18/2014 9:09 AM, Cameron Foss wrote:
> Hello all,
>
> I am trying to find the phonon frequencies of silicon under
> hydrostatic strain. The SCF file runs to completion, however when I
> run the ph.x code it give
13 matches
Mail list logo
