Confusius say "teach a woman to fish..."
Please read the pages I sent, and search for other ones.
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu
On Sat, May 29, 2021, 09:37
Dear Prof. Gavin,
indeed, the addition of "set so" solves the problem of the error "undefined
variable" but gives a new error:
##
running QTL in parallel mode
calculating QTL's from parallel vectors
QTL - Error
0.057u 0.043s 0:00.08 112.5% 0+0k 0+48io 0pf+0w
##
In attached
When I implemented Prof. Blaha's fix put into WIEN2k 21.1, I took it as given
at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg20660.html
The "so: Undefined variable" suggests I may have been missing something which
Prof. Blaha may have had his personal file when he tested
This might be a recent addition if "-1" in the def, I will leave it to
Peter..
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu
On Sat, May 29, 2021, 09:43 Hamza Bouafia wrote:
>
Dear Prof. L. Marks,
I carried out several tests and I noticed that the program crach only in
parallel mode, and here is the error message obtained after:
x lapw1 -p
x qtl -p
# error message
running QTL in parallel mode
calculating QTL's from parallel vectors
so: Undefined variable.
The difference beteen lapw0para and lapw1para is that
lapw0para always executes mpirun on the original node, lapw1para maybe not.
The behavior of lapw1para depends on MPI_REMOTE (set in
WIEN2k_parallel_options in w2k21.1 (or parallel_options earlier).
With MPI_REMOTE=1 it will first issue a
Dear Sh. Rahim,
I would not worry about pi wrapping at this point and rather calculate a polarization
difference between two structures. Polarization is similar to the total energy. Only difference matters. To assure proper calculation (eliminate pi wrapping artefacts), sometimes we
Before Peter asks, is this 21.1 & what is in qtl.def ?
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Györgyi
www.numis.northwestern.edu
On Sat, May 29, 2021, 07:19 Hamza Bouafia wrote:
> Dear Prof. P. Blaha,
>
As we have told you before, mpirun is a command on your system, it is not
part of Wien2k. Your problem is because you have something wrong in what is
defined (probably) for your PATH variable, and/or how this is exported --
my guess.
I suggest you read
Dear Prof. P. Blaha,
I think there is a bug in qtl program (x qtl) for non-magnetic
calculations, it is trying to open case.vectordn file instead of
case.vector.
The error message in qtl.error file :
'QTL' - can't open unit: 10
'QTL' -filename: ./CuInS2.vectordn
'QTL' -
Dear Prof. Oleg Rubel,
Thank you very much for your valuable and complete reply. I found that the
ionic and electronic polarizations are summed but, in my opinion, if the
phases are near to pi, it is possible that the total polarization is bigger
than half of the quantum of the polarization.
Dear all wien2k users,
Following the previous comment referring me to the admin, I contacted the
cluster admin. By the comment of the admin, I recompiled Wien2k
successfully using the cluster modules.
>Once the blacs problem has been fixed,
For example, is the following correct?
12 matches
Mail list logo
