[Wien] bug in qtl

[Abo, Gavin Sky]

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 the change to qtlpara_lapw that never made it into WIEN2k 21.1.


It might be that "set so" needs added, similar to lapw2para_lapw, near the top of the qtlpara_lapw file like:


set sc
set so                # semicore-switch
set cmplx


You could maybe give that a try to see if it fixes the "so: Undefined variable" error.  Though, it is also possible another error will reveal itself after that.

On 5/29/2021 9:02 AM, Laurence Marks wrote:
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<http://www.numis.northwestern.edu>

On Sat, May 29, 2021, 09:43 Hamza Bouafia <hamza.bfa at gmail.com<mailto:hamza.bfa at gmail.com>> 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.
0.014u 0.022s 0:00.02 150.0% 0+0k 0+24io 0pf+0w
error: command   /home/job/Wien2k/qtlpara -c qtl.def   failed
############
i think the error is in qtlpara file and not qtl program.
in attached file you find the error and def files
for the version, of course, it's 21.1
for my previous message, I ask you to ignore it because the error was obvious because I launched x qtl after a parallel calculation of lapw1
Sincerely

Le sam. 29 mai 2021 à 14:24, Laurence Marks <laurence.marks at gmail.com<mailto:laurence.marks at gmail.com>> a écrit :
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<http://www.numis.northwestern.edu>

On Sat, May 29, 2021, 07:19 Hamza Bouafia <hamza.bfa at gmail.com<mailto:hamza.bfa at gmail.com>> wrote:
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' -          status: unknown      form: unformatted
Sincerely
H.BOUAFIA

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