[Wien] (no subject)

[Fecher, Gerhard]

why did you continue after the program told you:
You have to change your atomic configuration in NiO_new.inst 

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [sikander.physicst at gmail.com]
Gesendet: Montag, 20. Juli 2015 10:46
An: Wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] (no subject)

Dear Wien2K user
I am facing the following problem in the initialization please help me.
Thanks in advance
regards
sikander

-6.0
LSTART ENDS
0.043u 0.014s 0:05.41 0.9%         0+0k 0+120io 0pf+0w
ERROR !!! nstop, iter, tets, test 362 1 9.999999974752427E-007 nstop, iter, tets, test 362 1 9.999999974752427E-007  nstop, iter, tets, test 362 1 9.999999974752427E-007 nstop, iter, tets, test 362 1 9.999999974752427E-007
You have to change your atomic configuration in NiO_new.inst
-----> continue with kgen or edit the NiO_new.inst file and rerun lstart (c/e)
c
-----> in  NiO_new.in1_st  select   RKmax ( usually 5.0 - 9.0 )
-----> in  NiO_new.in2_st  select   LM's, GMAX and Fermi-Energy method
>   inputfiles prepared (10:34:19)
>   inputfiles for lapw1c/2c prepared, no inversion present                 (10:34:19)
>   kgen      (10:34:19)            1  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)
20
 length of reciprocal lattice vectors:   1.319   1.319   1.319   2.714   2.714   2.714
  Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
1
           4  k-points generated, ndiv=           2           2           2
KGEN ENDS
0.000u 0.008s 0:07.88 0.0%         0+0k 24+32io 2pf+0w
-----> check in  NiO_new.klist  number of generated K-points
-----> continue with dstart or execute kgen again or exit (c/e/x)
c
>   dstart -c -p               (10:34:32) running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file /data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp
Image              PC                Routine            Line        Source
dstart             0000000000457385  Unknown               Unknown  Unknown
dstart             000000000040FBBE  init_                     132  init.F
dstart             000000000040E921  MAIN__                     15  dstart.F
dstart             0000000000403A36  Unknown               Unknown  Unknown
libc.so.6          000000395661ECDD  Unknown               Unknown  Unknown
dstart             0000000000403929  Unknown               Unknown  Unknown
0.023u 0.037s 0:00.06 83.3%       0+0k 0+24io 0pf+0w
error: command   /home/khanw/wien2k_13_comp/dstartpara -c dstart.def   failed
   stop error