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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