[Wien] lapw2 and qtl crashes (Wien2k 9 and Wien2k 8.2)

[Ivas Toni]

Dear Wien Users,

 

I have problem when trying to generate DOS with lapw2 -qtl -c -up -p
command. The program crashes with

Segmentation fault.  The simulation is supercell of 2x2x2 with 87 atoms
which converged to -cc  0.0001 after 40 iter 

running on the 12 processors (runsp_lapw -p -cc 0.0001 -NI) .

 

As suggested on the mailing list I have tried to rerun lapw1 to create a
new case.vectorup/dn files:

x lapw1 -up/-dn -c -p .

But this didn't help to amend the problem.

After running the lapw1 command I have this two vector files:

 -rw-r--r-- 1 ivast matl  782788668 Oct 10 04:19 supercell.vectordn_1

-rw-r--r-- 1 ivast matl 1581174208 Oct 10 07:04 supercell.vectorup_1

 

Alternative way to calculate partial charges with QTL gives the error:

'QTL' - file open error.

The last 20 lines of supercell.outputqup are:

            2            2                  1            1 

   7.8826483960790100E-004

 ILOOP             1

 opening 

 ./supercell.vectorup_1


 NUMBER OF K-POINTS:           12

            1          812 bands

            2          812 bands

            3          812 bands

            4          810 bands

            5          813 bands

            6          812 bands

            7          811 bands

            8          815 bands

            9          816 bands

           10          815 bands

           11          810 bands

           12          815 bands

 error:

 supercell.qtlatomup_18  

 

Pointing out that it can't open the supercell.qtlatomup_18 file which
exist in the working directory:

 

-rw-r--r-- 1 ivast matl 951750 Oct 10 12:44 supercell.qtlatomup_18

 

The WIEN2k ver. 09.2 (Release 29/9/2009) is used for this simulation.
Compiled with PGI 9.01 and GotoBLAS2 library. 

 

I would greatly appreciate any help and comments.

 

Best regards,

Toni Ivas

Department of Materials, ETH Zurich

 

    

 

 

 

 

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