[Wien] qtl: error reading parallel vectors

[Christian Søndergaard Pedersen]

Greetings


I am trying to run qtl in order to calculate the partial charge densities for the telnes3 program. The following fails, generating the error in the subject line:


    run_lapw -p

    x qtl -p -telnes


Meanwhile, the following works:


    run_lapw -p

    x lapw2 -p -qtl


However, lapw2 does not generate the terms necessary for telnes3, which subsequently fails with error message "isplit needs to be 99".

>From reading this thread:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05792.html


... I understand that it may be related to $SCRATCH. When I look inside lapw1.def and lapw2.def, I find:


    10,'/scratch/chrsop/case.vector', 'unknown','unformatted',9000


... while qtl.def contains the following:


     9,'/scratch/chrsop/case.vector', 'unknown','unformatted',9000
    10,'/scratch/chrsop/case.vectordn', 'unknown','unformatted',9000


Note that lapw1 and lapw2 run smoothly. Presumably, qtl goes looking for case.vectordn, which is not generated during run_lapw. I tried deleting the offending line in qtl.def and running:


    x lapw1 -p

    x qtl -p -telnes


... but this failed for the same reason as before, and when the job finished, qtl.def once again had line 10 as shown above. My case.inq file looks like:


    0 8.73846153846153846153
    1
    1 99 1 0
    4 0 1 2 3


Any help in solving this matter would be greatly appreciated.


Best regards

Christian
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