<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 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 href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a> [<a href="mailto:wien-bounces@zeus.theochem.tuwien.ac.at">wien-bounces@zeus.theochem.tuwien.ac.at</a>] im Auftrag von sikander Azam [<a href="mailto:sikander.physicst@gmail.com">sikander.physicst@gmail.com</a>]<br>
Gesendet: Montag, 20. Juli 2015 10:46<br>
An: <a 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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</blockquote></div><br></div>