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My feeling is that you should clean your directory first and restart
from the SCF that you have previously saved. <br>
Indeed, you have realized many calculations to analyze your data and
some of them include the option (SO). For instance:<br>
<br>
Mon Apr 9 15:21:40 KST 2012>; (x) qtl -p -so -c<br>
<br>
I believe that the origin of your problem comes from here. <br>
<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
On 04/10/2012 08:18 AM, arqum hashmi wrote:
<blockquote
cite="mid:1334038721.31099.YahooMailNeo@web120606.mail.ne1.yahoo.com"
type="cite">
<div style="color: rgb(0, 0, 0); background-color: rgb(255, 255,
255); font-family: times new roman,new york,times,serif;
font-size: 12pt;">Very Very thanks Sir Xavier,<br>
i am copying my log file here. Please see it and guide me.<br>
<br>
Thu Apr 5 10:23:48 KST 2012>; (x) nn -p<br>
Thu Apr 5 10:23:54 KST 2012>; (x) sgroup -p<br>
Thu Apr 5 10:24:01 KST 2012>; (x) symmetry -p<br>
Thu Apr 5 10:24:06 KST 2012>; (x) lstart -p<br>
Thu Apr 5 10:24:17 KST 2012>; (x) kgen<br>
Thu Apr 5 10:24:20 KST 2012>; (x) kgen -p -c<br>
Thu Apr 5 10:24:25 KST 2012>; (x) dstart -c -p -c<br>
>; (run_lapw) options: -p -i 100 -ec 0.001 -cc 0.001 -NI<br>
Thu Apr 5 10:24:58 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 10:25:16 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 10:32:21 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 10:32:32 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 10:32:33 KST 2012>; (x) lcore<br>
Thu Apr 5 10:32:34 KST 2012>; (x) mixer<br>
Thu Apr 5 10:32:35 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 10:32:53 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 10:39:59 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 10:40:10 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 10:40:11 KST 2012>; (x) lcore<br>
Thu Apr 5 10:40:12 KST 2012>; (x) mixer<br>
Thu Apr 5 10:40:13 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 10:40:31 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 10:47:36 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 10:47:47 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 10:47:48 KST 2012>; (x) lcore<br>
Thu Apr 5 10:47:49 KST 2012>; (x) mixer<br>
Thu Apr 5 10:47:50 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 10:48:08 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 10:55:13 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 10:55:24 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 10:55:25 KST 2012>; (x) lcore<br>
Thu Apr 5 10:55:26 KST 2012>; (x) mixer<br>
Thu Apr 5 10:55:27 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 10:55:45 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 11:02:51 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 11:03:02 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 11:03:03 KST 2012>; (x) lcore<br>
Thu Apr 5 11:03:04 KST 2012>; (x) mixer<br>
Thu Apr 5 11:03:05 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 11:03:23 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 11:10:28 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 11:10:39 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 11:10:40 KST 2012>; (x) lcore<br>
Thu Apr 5 11:10:40 KST 2012>; (x) mixer<br>
Thu Apr 5 11:10:42 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 11:11:00 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 11:18:04 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 11:18:15 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 11:18:16 KST 2012>; (x) lcore<br>
Thu Apr 5 11:18:17 KST 2012>; (x) mixer<br>
Thu Apr 5 11:18:18 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 11:18:36 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 11:25:42 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 11:25:53 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 11:25:54 KST 2012>; (x) lcore<br>
Thu Apr 5 11:25:55 KST 2012>; (x) mixer<br>
Thu Apr 5 11:25:56 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 11:26:14 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 11:33:19 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 11:33:30 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 11:33:31 KST 2012>; (x) lcore<br>
Thu Apr 5 11:33:32 KST 2012>; (x) mixer<br>
Thu Apr 5 11:33:33 KST 2012>; (x) lapw0 -p<br>
Thu Apr 5 11:33:51 KST 2012>; (x) lapw1 -c -p<br>
Thu Apr 5 11:40:56 KST 2012>; (x) lapw2 -c -p<br>
Thu Apr 5 11:41:07 KST 2012>; (x) sumpara -d<br>
Thu Apr 5 11:41:08 KST 2012>; (x) lcore<br>
Thu Apr 5 11:41:08 KST 2012>; (x) mixer<br>
Fri Apr 6 15:55:09 KST 2012>; (x) lapw2 -p -qtl -c<br>
Fri Apr 6 15:55:35 KST 2012>; (x) qtl -p -c<br>
Fri Apr 6 15:56:01 KST 2012>; (x) tetra -p -c<br>
Fri Apr 6 15:56:12 KST 2012>; (x) qtl -p -c<br>
Fri Apr 6 15:56:41 KST 2012>; (x) tetra -p -c<br>
Fri Apr 6 16:22:28 KST 2012>; (x) lapw1 -band -p -c<br>
Fri Apr 6 16:49:16 KST 2012>; (x) spaghetti -p -c<br>
Fri Apr 6 16:55:03 KST 2012>; (x) lapw1 -band -p -c<br>
Fri Apr 6 17:00:19 KST 2012>; (x) lapw1 -band -p -c<br>
Fri Apr 6 17:03:45 KST 2012>; (x) lapw1 -band -p -c<br>
Fri Apr 6 21:17:02 KST 2012>; (x) lapw1 -band -p -c<br>
Fri Apr 6 21:19:52 KST 2012>; (x) lapw1 -band -p -c<br>
Fri Apr 6 21:20:28 KST 2012>; (x) lapw1 -band -p -c<br>
Fri Apr 6 21:21:12 KST 2012>; (x) lapw1 -band -p -c<br>
Fri Apr 6 21:22:04 KST 2012>; (x) spaghetti -p -c<br>
Fri Apr 6 21:22:30 KST 2012>; (x) lapw1 -band -p -c<br>
Fri Apr 6 21:56:12 KST 2012>; (x) spaghetti -p -c<br>
Fri Apr 6 22:02:36 KST 2012>; (x) lapw2 -band -qtl -c -p -c<br>
Fri Apr 6 22:04:13 KST 2012>; (x) spaghetti -p -c<br>
Fri Apr 6 22:04:37 KST 2012>; (x) lapw2 -band -qtl -c -p -c<br>
Fri Apr 6 22:05:32 KST 2012>; (x) spaghetti -p -c<br>
Fri Apr 6 22:06:25 KST 2012>; (x) lapw2 -band -qtl -c -p -c<br>
Fri Apr 6 22:07:30 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:01:56 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:02:11 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:02:37 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:03:09 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:03:31 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:03:58 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:04:48 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:16:50 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:17:13 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:17:49 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:18:06 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:18:14 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:20:04 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:20:47 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:21:15 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:21:49 KST 2012>; (x) spaghetti -p -c<br>
Mon Apr 9 11:44:21 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 13:19:00 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 13:19:31 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 13:20:49 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 13:21:56 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 13:24:43 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 13:25:04 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 13:26:00 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 13:32:22 KST 2012>; (x) qtl -p -c<br>
Mon Apr 9 13:36:19 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 15:20:25 KST 2012>; (x) qtl -p -c<br>
Mon Apr 9 15:21:40 KST 2012>; (x) qtl -p -so -c<br>
Mon Apr 9 15:21:46 KST 2012>; (x) qtl -p -so -c<br>
Mon Apr 9 15:30:39 KST 2012>; (x) qtl -p -c<br>
Mon Apr 9 15:36:45 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 15:46:04 KST 2012>; (x) tetra -p -c<br>
Mon Apr 9 15:46:36 KST 2012>; (x) lapw2 -p -so -qtl -c<br>
Mon Apr 9 15:47:31 KST 2012>; (x) lapw2 -p -so -qtl -c<br>
Mon Apr 9 15:54:15 KST 2012>; (x) lapw2 -p -so -qtl -c<br>
Mon Apr 9 15:55:36 KST 2012>; (x) qtl -p -so -c<br>
Mon Apr 9 16:02:44 KST 2012>; (x) lapw2 -p -so -qtl -c<br>
Mon Apr 9 16:05:50 KST 2012>; (x) lapw2 -p -so -qtl -c<br>
Mon Apr 9 16:24:35 KST 2012>; (x) lapw2 -p -so -qtl -c<br>
Tue Apr 10 13:16:27 KST 2012>; (x) lapw1 -band -p -c<br>
Tue Apr 10 13:16:45 KST 2012>; (x) lapw1 -band -p -c<br>
<br>
<br>
i am very grateful to you.<br>
Best Regards<br>
<div><span><br>
</span></div>
<div><br>
</div>
<div style="font-family: times new roman,new york,times,serif;
font-size: 12pt;">
<div style="font-family: times new roman,new york,times,serif;
font-size: 12pt;">
<div dir="ltr"> <font face="Arial" size="2">
<hr size="1"> <b><span style="font-weight: bold;">From:</span></b>
Rocquefelte <a class="moz-txt-link-rfc2396E" href="mailto:Xavier.Rocquefelte@cnrs-imn.fr"><Xavier.Rocquefelte@cnrs-imn.fr></a><br>
<b><span style="font-weight: bold;">To:</span></b> A
Mailing list for WIEN2k users
<a class="moz-txt-link-rfc2396E" href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a> <br>
<b><span style="font-weight: bold;">Sent:</span></b>
Monday, April 9, 2012 11:02 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b>
Re: [Wien] Fw: plz help required<br>
</font> </div>
<br>
<div id="yiv507898326">
<div> Could you copy and paste the ":log" file?<br>
Regards<br>
<br>
Xavier<br>
<br>
<br>
<br>
On 04/10/2012 07:58 AM, arqum hashmi wrote:
<blockquote type="cite">
<div style="color: rgb(0, 0, 0); background-color:
rgb(255, 255, 255); font-family: times new roman,new
york,times,serif; font-size: 12pt;">
<div><span>Thanks a lot Sir Xavier,</span></div>
<div><br>
<span></span></div>
<div><span>but i mentioned before that i am doing <span
style="font-weight: bold;">non spin polarized</span>
calculation so why i include spin orbit
interaction. why it gives this option although i
did non-spin polarized calculation.</span></div>
<div><br>
<span></span></div>
<div><span>Please guide me in this regard because
this error not has any sense.</span></div>
<div><br>
<span></span></div>
<div><span>Best Regards</span></div>
<div><span>Arqum hashmi</span></div>
<div><br>
</div>
<div style="font-family: times new roman,new
york,times,serif; font-size: 12pt;">
<div style="font-family: times new roman,new
york,times,serif; font-size: 12pt;">
<div dir="ltr"> <font face="Arial" size="2">
<hr size="1"> <b><span style="font-weight:
bold;">From:</span></b> Rocquefelte <a
moz-do-not-send="true" rel="nofollow"
class="yiv507898326moz-txt-link-rfc2396E"
ymailto="mailto:Xavier.Rocquefelte@cnrs-imn.fr" target="_blank"
href="mailto:Xavier.Rocquefelte@cnrs-imn.fr"><Xavier.Rocquefelte@cnrs-imn.fr></a><br>
<b><span style="font-weight: bold;">To:</span></b>
A Mailing list for WIEN2k users <a
moz-do-not-send="true" rel="nofollow"
class="yiv507898326moz-txt-link-rfc2396E"
ymailto="mailto:wien@zeus.theochem.tuwien.ac.at" target="_blank"
href="mailto:wien@zeus.theochem.tuwien.ac.at"><wien@zeus.theochem.tuwien.ac.at></a>
<br>
<b><span style="font-weight: bold;">Sent:</span></b>
Monday, April 9, 2012 10:45 PM<br>
<b><span style="font-weight: bold;">Subject:</span></b>
Re: [Wien] Fw: plz help required<br>
</font> </div>
<br>
<div id="yiv507898326">
<title></title>
<div> The error message indicates that you
should include one more option to your LAPW2
calculation (-so). It seems that you did a
spin-orbit calculation before. <br>
Thus the correct command should be (at
least):<br>
<br>
x lapw2 -qtl -c -p -so <br>
<br>
And if you did a spin polarized calculation,
you should also include (-up) and then
(-dn):<br>
<br>
x lapw2 -qtl -c -p -so -up<br>
x lapw2 -qtl -c -p -so -dn<br>
<br>
A way to solve the problem yourself is to
look at the origin of the missing file
"GBG-2.energyso_1".<br>
In the userguide, at page 36, a table
provides all the input and output files of
the routines used in WIEN2k. <br>
It appears in this table that case.energyso
is created by LAPWSO and case.energy is used
by LAPW2. <br>
<br>
Best Regards<br>
<br>
Xavier<br>
<br>
<br>
On 04/09/2012 10:09 AM, arqum hashmi wrote:
<blockquote type="cite">
<div style="color: rgb(0, 0, 0);
background-color: rgb(255, 255, 255);
font-family: times new roman,new
york,times,serif; font-size: 12pt;">
<div><span></span></div>
<div style="font-family: times new
roman,new york,times,serif; font-size:
12pt;">
<div style="font-family: times new
roman,new york,times,serif;
font-size: 12pt;">
<div id="yiv507898326">
<div>
<div style="color: rgb(0, 0, 0);
background-color: rgb(255,
255, 255); font-family: times
new roman,new
york,times,serif; font-size:
12pt;">
<div>Dear wien 2k users ,</div>
<div><br>
</div>
<div>i am doing non spin
polarized calculation and i
want to calculate partial
charges in DOS. but when i
click in DOS on x lapw2 -qtl
-c -p with option calculate
partial charges it gives
this error.</div>
<pre style="color: rgb(192, 0, 0);">running LAPW2 in parallel mode
calculating QTL's from parallel vectors
FERMI - Error
0.084u 0.124s 0:00.32 62.5% 0+0k 0+0io 0pf+0w
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
(standard_in) 1: parse error
<span style="color: rgb(0, 0, 0);">when i saw error files in lapw2.error file, this error message is printed there</span>
Error in LAPW2
'LAPW2' - can't open unit: 30
'LAPW2' - filename: GBG-2.energyso_1</pre>
<div>i don't know how to solve
this and why this error
occurred.</div>
<div><br>
</div>
<div>Please guide me how to
solve this. i will be very
grateful to you.</div>
<div><br>
</div>
<div>Best Regards</div>
<div>Arqum Hashmi<br>
</div>
</div>
</div>
</div>
<br>
<br>
</div>
</div>
</div>
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