[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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