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, bec
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 ex
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' ,
Mailing list for WIEN2k users
To: wien@zeus.theochem.tuwien.ac.at, wien-requ...@zeus.theochem.tuwien.ac.at
Subject: [Wien] Problem in optical properties
Sir,Greetings!
I am trying to calculate optical properties of a semiconducting material with
hf potentials. After running scf cycles by hf
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 cycle
Sir,
Greetings!
I am trying to calculate optical properties of a semiconducting material
with hf potentials. After running scf cycles by hf potential, I generated a
new k-mesh with the given procedure in user guide. Then I run "x lapw2
-fermi -hf -p" in the terminal. Which was followed by editing .
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