[Wien] (no subject)
kalsoom Khan
kkkhan.queen at yahoo.com
Tue Nov 12 15:04:53 CET 2013
Dear All please help me,
i am doing the SCF for the BaAlSiH compound but when they ask from me the K-points, so when i give the K-points this give me this error
0.161u 0.010s 0:07.86 2.1% 0+0k 0+0io 0pf+0w
-----> continue with kgen or edit the BaAlSiH.inst file and rerun lstart (c/e)
c
-----> in BaAlSiH.in1_st select RKmax ( usually 5.0 - 9.0 )
-----> in BaAlSiH.in2_st select LM's, GMAX and Fermi-Energy method
> inputfiles prepared (15:00:32)
> inputfiles for lapw1c/2c prepared, no inversion present (15:00:32)
> kgen (15:00:32) 6 symmetry operations without inversion
inversion added (non-spinpolarized non-so calculation)
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
200
length of reciprocal lattice vectors: 0.891 0.891 0.638 6.535 6.535 4.683
24 k-points generated, ndiv= 6 6 4
KGEN ENDS
0.003u 0.002s 0:03.65 0.0% 0+0k 0+0io 0pf+0w
-----> check in BaAlSiH.klist number of generated K-points
-----> continue with dstart or execute kgen again or exit (c/e/x)
c
> dstart -c (15:00:39) forrtl: severe (24): end-of-file during read, unit 81, file /data/new/azam/BaAlSiH/BaAlSiH.rsp
Image PC Routine Line Source
dstart 00000000004C179D Unknown Unknown Unknown
dstart 00000000004C02A5 Unknown Unknown Unknown
dstart 0000000000466650 Unknown Unknown Unknown
dstart 000000000042ED3A Unknown Unknown Unknown
dstart 000000000042E530 Unknown Unknown Unknown
dstart 000000000044322C Unknown Unknown Unknown
dstart 000000000040F57B init_ 96 init.f
dstart 000000000040E26D MAIN__ 9 dstart.f
dstart 00000000004035AC Unknown Unknown Unknown
libc.so.6 00000032F561D994 Unknown Unknown Unknown
dstart 00000000004034B9 Unknown Unknown Unknown
0.002u 0.000s 0:00.01 0.0% 0+0k 0+0io 2pf+0w
error: command /home/azam1/WIEN2k111-lopw/dstart dstart.def failed
stop error
[azam1 at hpc BaAlSiH]$
with regards
sikander
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