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<div class="moz-cite-prefix">The error could be caused by a problem
with NiO_new.inst or NiO_new.struct [1-4].<br>
<br>
If the problem is due to NiO_new.inst, you have<br>
<br>
-----> continue with kgen or edit the NiO_new.inst file and
rerun lstart (c/e)<br>
c<br>
<br>
but it says "You have to change your atomic configuration in
NiO_new.inst", so you should do:<br>
<br>
-----> continue with kgen or edit the NiO_new.inst file and
rerun lstart (c/e)<br>
e<br>
An old NiO_new.inst file is present. Do you want to overwrite it
(N/y) <br>
y <= This should rerun instgen_lapw [5]<br>
<br>
[1]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10388.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10388.html</a><br>
[2]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10810.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10810.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10680.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10680.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10474.html">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10474.html</a><br>
[5]
<a class="moz-txt-link-freetext" href="http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08342.html">http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg08342.html</a><br>
<br>
On 7/20/2015 3:11 AM, sikander Azam wrote:<br>
</div>
<blockquote
cite="mid:CAK4AzjdOPBGPbUa2QaR74j7uoxkVXgTHEQP21G_QO=xt82jheg@mail.gmail.com"
type="cite">
<div dir="ltr">Dear sir <span style="font-size:12.8000001907349px">Gerhard</span>
<div><span style="font-size:12.8000001907349px">Please guide me
what to change in the </span><span
style="color:rgb(80,0,80);font-size:12.8000001907349px">NiO_new.inst
file, I am sorry to say I don't know.</span></div>
<div><span
style="color:rgb(80,0,80);font-size:12.8000001907349px">With
best regards</span></div>
<div><span
style="color:rgb(80,0,80);font-size:12.8000001907349px">sikander</span></div>
</div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On Mon, Jul 20, 2015 at 2:08 AM,
Fecher, Gerhard <span dir="ltr"><<a moz-do-not-send="true"
href="mailto:fecher@uni-mainz.de" target="_blank">fecher@uni-mainz.de</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0
.8ex;border-left:1px #ccc solid;padding-left:1ex">why did
you continue after the program told you:<br>
<span class="">You have to change your atomic configuration
in NiO_new.inst<br>
<br>
</span>Ciao<br>
Gerhard<br>
<br>
DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:<br>
"I think the problem, to be quite honest with you,<br>
is that you have never actually known what the question is."<br>
<br>
====================================<br>
Dr. Gerhard H. Fecher<br>
Institut of Inorganic and Analytical Chemistry<br>
Johannes Gutenberg - University<br>
55099 Mainz<br>
and<br>
Max Planck Institute for Chemical Physics of Solids<br>
01187 Dresden<br>
________________________________________<br>
Von: <a moz-do-not-send="true"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>
[<a moz-do-not-send="true"
href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>]
im Auftrag von sikander Azam [<a moz-do-not-send="true"
href="mailto:sikander.physicst@gmail.com">sikander.physicst@gmail.com</a>]<br>
Gesendet: Montag, 20. Juli 2015 10:46<br>
An: <a moz-do-not-send="true"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>
Betreff: [Wien] (no subject)<br>
<div>
<div class="h5"><br>
Dear Wien2K user<br>
I am facing the following problem in the initialization
please help me.<br>
Thanks in advance<br>
regards<br>
sikander<br>
<br>
-6.0<br>
LSTART ENDS<br>
0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w<br>
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<br>
You have to change your atomic configuration in
NiO_new.inst<br>
-----> continue with kgen or edit the NiO_new.inst
file and rerun lstart (c/e)<br>
c<br>
-----> in NiO_new.in1_st select RKmax ( usually
5.0 - 9.0 )<br>
-----> in NiO_new.in2_st select LM's, GMAX and
Fermi-Energy method<br>
> inputfiles prepared (10:34:19)<br>
> inputfiles for lapw1c/2c prepared, no inversion
present (10:34:19)<br>
> kgen (10:34:19) 1 symmetry
operations without inversion<br>
inversion added (non-spinpolarized non-so calculation)<br>
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify
3 divisions of G)<br>
20<br>
length of reciprocal lattice vectors: 1.319 1.319
1.319 2.714 2.714 2.714<br>
Shift of k-mesh allowed. Do you want to shift: (0=no,
1=shift)<br>
1<br>
4 k-points generated, ndiv= 2
2 2<br>
KGEN ENDS<br>
0.000u 0.008s 0:07.88 0.0% 0+0k 24+32io 2pf+0w<br>
-----> check in NiO_new.klist number of generated
K-points<br>
-----> continue with dstart or execute kgen again or
exit (c/e/x)<br>
c<br>
> dstart -c -p (10:34:32) running
dstart in single mode<br>
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<br>
Image PC Routine
Line Source<br>
dstart 0000000000457385 Unknown
Unknown Unknown<br>
dstart 000000000040FBBE init_
132 init.F<br>
dstart 000000000040E921 MAIN__
15 dstart.F<br>
dstart 0000000000403A36 Unknown
Unknown Unknown<br>
libc.so.6 000000395661ECDD Unknown
Unknown Unknown<br>
dstart 0000000000403929 Unknown
Unknown Unknown<br>
0.023u 0.037s 0:00.06 83.3% 0+0k 0+24io 0pf+0w<br>
error: command /home/khanw/wien2k_13_comp/dstartpara
-c dstart.def failed<br>
stop error<br>
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