The error could be caused by a problem with NiO_new.inst or
NiO_new.struct [1-4].
If the problem is due to NiO_new.inst, you have
-----> continue with kgen or edit the NiO_new.inst file and rerun lstart
(c/e)
c
but it says "You have to change your atomic configuration in
NiO_new.inst", so you should do:
-----> continue with kgen or edit the NiO_new.inst file and rerun lstart
(c/e)
e
An old NiO_new.inst file is present. Do you want to overwrite it (N/y)
y <= This should rerun instgen_lapw [5]
[1]
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10388.html
[2]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10810.html
[3]
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10680.html
[4]
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10474.html
[5]
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08342.html
On 7/20/2015 3:11 AM, sikander Azam wrote:
Dear sir Gerhard
Please guide me what to change in the NiO_new.inst file, I am sorry to
say I don't know.
With best regards
sikander
On Mon, Jul 20, 2015 at 2:08 AM, Fecher, Gerhard <fec...@uni-mainz.de
<mailto:fec...@uni-mainz.de>> wrote:
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-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>
[wien-boun...@zeus.theochem.tuwien.ac.at
<mailto:wien-boun...@zeus.theochem.tuwien.ac.at>] im Auftrag von
sikander Azam [sikander.physi...@gmail.com
<mailto:sikander.physi...@gmail.com>]
Gesendet: Montag, 20. Juli 2015 10:46
An: Wien@zeus.theochem.tuwien.ac.at
<mailto:Wien@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
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