Before you ran the job file, did you create case.inop from the templates:

cp $WIENROOT/SRC_templates/case.inop X.inop

and edit it in a text editor (like nano):

nano X.inop

where X is the name you used for your calculation.

Maybe "x lapw2 -qtl" crashed in an earlier calculation such that QTL did not get changed back to TOT [ ]. In WIEN2k versions older than 14.2, it could also happen due to a bug [ ].

On 2/18/2016 12:56 PM, Dr. K. C. Bhamu wrote:
Two more issue:

I did not find case.inop file while x lapw2 -fermi -p was ran successfully.
in case.in2 TOT was automatically changed to QTL.



On Thu, Feb 18, 2016 at 10:07 PM, Dr. K. C. Bhamu < <>> wrote:

    Yes, x lapw1 -p -band
    X lapw2 -band -qtl -p ran successfully.


    On 18-Feb-2016 10:01 pm, "Elias Assmann" <
    <>> wrote:

        On 02/18/2016 04:31 PM, Dr. K. C. Bhamu wrote:
        > [1] 1371
        > ssh: connect to host nid01855 port 204: Connection refused^M

        This is the relevant message, I think.

        Two guesses what could be happening:

         1. You have not set up the passwordless ssh login that k-parallel
        Wien2k requires (try the command ‘ssh-copy-id’).

         2. You are on a cluster that permits ssh only to nodes that are
        allocated to your job but you are trying to connect to other
        nodes (e.g.
        due to a stale ‘.machines’).

        Actually, my guess is no. 2 since no. 1 should show a password
        instead.  Do any k-parallel jobs work?


        Elias Assmann
        Institute of Theoretical and Computational Physics
        TU Graz                   ⟨⟩

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