<html><body><div style="color:#000; background-color:#fff; 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 <Xavier.Rocquefelte@cnrs-imn.fr><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <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 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 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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