Dear Lokanath,
I dont know why you have just two outgoing columns in the
case.outputjointup.
I always calculate full permittivity tensor from both case.inop and the
case.injoint. And it always works fine for me.
In the case of the case.inop, calculation of full optical tensor means
Dear Wien2k user,
I am sorry if you found my question below not appropriate for here!
The technical term "modification" exists in German language and literature,
but I was wondering if it also exists in the English literature to be used
in something like "structure modification"? I found only
Normally this means that one of the other programs (lapwso, lapw2 etc)
crashed. Please check the *.error files & *.dayfile
---
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
Dear WIEN2k users,
I am trying to do an AFM GGA+U simulation on GdMnO3, for this I created
a supercell to define the up and down spins and every time I run the
simulation with U, it crashes in the first cycle with the message
"forrtl: severe (39): error during read, unit 9, file
Dear Jaro,
I thought the spin-polarized SO optic normalization was broken in older
versions of WIEN2k and was fixed in 17.1:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html
Is it still broken?
Kind Regards,
Gavin
On 10/3/2017 4:30 PM, Jaroslav Hamrle wrote:
Below in your post, you have:
-L../SRC_lib -lopenblas -llapack
Looking at the following post:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15090.html
It looks like you need:
-L../SRC_lib -llapack_lapw -L/opt/OpenBLAS/lib -lopenblas
On 10/3/2017 3:03 AM, Rajneesh
Try a different ifort compiler version or a different compiler (such as
gfortran). That error is likely to be caused by a bug in the version of
the compiler that you are using:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14923.html
I can not reproduce your problem, I always receive ALL columns that I ask for
in case.inop
(indeed the number of columns in case.injoint should match)
did you change your case.inop between the steps you performed and forgot to
change the number of choices ?
Ciao
Gerhard
DEEP THOUGHT in D.
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