The problem is appearing because you have an empty $SCRATCH variable.
During userconfig_lapw, it is recommended to set SCRATCH either to a
local scratch directory or to "./" . With this setting opticpara works.
However, you set it to " " (blank), and this causes the problem in
opticpara,
Are you using the latest version of WIEN2k ? Opticpara was fixed some
time ago.
If yes, please edit $WIENROOT/opticpara_lapw and insert in the first
line-xf (instead of -f) and rerun.
Capture the output and send it to my private email together with your
optic_1.def file.
Somehow it
The website that I mentioned is for the old code. For the new code it is here:
http://www.chem.pku.edu.cn/jianghgroup/codes/gap2.html
On Monday 2019-09-23 18:45, t...@theochem.tuwien.ac.at wrote:
Date: Mon, 23 Sep 2019 18:45:58
From: t...@theochem.tuwien.ac.at
Reply-To: A Mailing list for
Dear Blaha Sir,
As My optic.def file as follows:
4, 'case.mommat2' , 'UNKNOWN', 'FORMATTED', 0
5, 'case.inop' , 'OLD', 'FORMATTED', 0
6, 'case.outputop' , 'UNKNOWN', 'FORMATTED', 0
3, 'case.symmat' , 'UNKNOWN', 'FORMATTED', 0
13, 'case.symma1' , 'UNKNOWN', 'FORMATTED', 0
14, 'case.symma2'
Hi,
There is FHI-gap which is interfaced with WIEN2k, but has to be
downloaded separately. Some informations are here
http://www.chem.pku.edu.cn/jianghgroup/codes/fhi-gap.html
A recent paper is
https://journals.aps.org/prb/abstract/10.1103/PhysRevB.93.115203
FT
On Monday 2019-09-23 18:28,
Hi,
The GAP2 code is distributed by Hong Jiang. He has a very nice web-site
with lots of details and tutorials.
It is free of charge, and can work with spin-orbit.
It's main limitation is speed, i.e. the highly accurate GW calculations
are very expensive and require massive parallelization
Hi,
I, Eesha, am pursuing Phd AT university of Arkansas. I have some experience
with GW calculations using Berkeley-GW code. However, it has limitations
and also, I want to use a more accurate full-potential code Wien2k.
I have the following questions related to GW on WIen2k.
1) I know that
Thanks,
sed -i '1s/[0-9]\+ */ 0/g' case.clmsum
should do the job, when used correctly in optimize.job, or by hand
Ciao
Gerhard
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question
Just to mention that the calculation of orbitals on a new k-mesh
with the HF/hybrid method has to be done by running one iteration with
the option -newklist.
FT
On Monday 2019-09-23 06:12, Peeyush kumar kamlesh wrote:
Date: Mon, 23 Sep 2019 06:12:28
From: Peeyush kumar kamlesh
Reply-To: A
Good; I was too quick, and did not check in detail. In the past this issues
was hidden with my OS.
I really wish that there were standards for Linux commands that were
followed (the way Fortran is)...
_
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think
I guess your $SCRATCH variable is set wrongly to "/" instead of "./" ?
Check your optic.def and also optic_1.def
On 9/23/19 6:12 AM, Peeyush kumar kamlesh wrote:
Sir,
Greetings!
I am trying to calculate optical properties of a semiconducting material
with hf potentials. After running scf
As far as I can test it is NOT broken.
It works well if $SCRATCH is set to your working directory, but not if
$SCRATCH is set to some local directory. (because lapw2 may not find the
case.vector_XX file if lapw1_XX ran on a different node because it was
free).
This is briefly mentioned in
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