[Wien] Fw: plz help required
arqum hashmi
arqumhashmi at yahoo.com
Tue Apr 10 08:18:41 CEST 2012
Very Very thanks Sir Xavier,
i am copying my log file here. Please see it and guide me.
Thu Apr 5 10:23:48 KST 2012>; (x) nn -p
Thu Apr 5 10:23:54 KST 2012>; (x) sgroup -p
Thu Apr 5 10:24:01 KST 2012>; (x) symmetry -p
Thu Apr 5 10:24:06 KST 2012>; (x) lstart -p
Thu Apr 5 10:24:17 KST 2012>; (x) kgen
Thu Apr 5 10:24:20 KST 2012>; (x) kgen -p -c
Thu Apr 5 10:24:25 KST 2012>; (x) dstart -c -p -c
>; (run_lapw) options: -p -i 100 -ec 0.001 -cc 0.001 -NI
Thu Apr 5 10:24:58 KST 2012>; (x) lapw0 -p
Thu Apr 5 10:25:16 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 10:32:21 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 10:32:32 KST 2012>; (x) sumpara -d
Thu Apr 5 10:32:33 KST 2012>; (x) lcore
Thu Apr 5 10:32:34 KST 2012>; (x) mixer
Thu Apr 5 10:32:35 KST 2012>; (x) lapw0 -p
Thu Apr 5 10:32:53 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 10:39:59 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 10:40:10 KST 2012>; (x) sumpara -d
Thu Apr 5 10:40:11 KST 2012>; (x) lcore
Thu Apr 5 10:40:12 KST 2012>; (x) mixer
Thu Apr 5 10:40:13 KST 2012>; (x) lapw0 -p
Thu Apr 5 10:40:31 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 10:47:36 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 10:47:47 KST 2012>; (x) sumpara -d
Thu Apr 5 10:47:48 KST 2012>; (x) lcore
Thu Apr 5 10:47:49 KST 2012>; (x) mixer
Thu Apr 5 10:47:50 KST 2012>; (x) lapw0 -p
Thu Apr 5 10:48:08 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 10:55:13 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 10:55:24 KST 2012>; (x) sumpara -d
Thu Apr 5 10:55:25 KST 2012>; (x) lcore
Thu Apr 5 10:55:26 KST 2012>; (x) mixer
Thu Apr 5 10:55:27 KST 2012>; (x) lapw0 -p
Thu Apr 5 10:55:45 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 11:02:51 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 11:03:02 KST 2012>; (x) sumpara -d
Thu Apr 5 11:03:03 KST 2012>; (x) lcore
Thu Apr 5 11:03:04 KST 2012>; (x) mixer
Thu Apr 5 11:03:05 KST 2012>; (x) lapw0 -p
Thu Apr 5 11:03:23 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 11:10:28 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 11:10:39 KST 2012>; (x) sumpara -d
Thu Apr 5 11:10:40 KST 2012>; (x) lcore
Thu Apr 5 11:10:40 KST 2012>; (x) mixer
Thu Apr 5 11:10:42 KST 2012>; (x) lapw0 -p
Thu Apr 5 11:11:00 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 11:18:04 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 11:18:15 KST 2012>; (x) sumpara -d
Thu Apr 5 11:18:16 KST 2012>; (x) lcore
Thu Apr 5 11:18:17 KST 2012>; (x) mixer
Thu Apr 5 11:18:18 KST 2012>; (x) lapw0 -p
Thu Apr 5 11:18:36 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 11:25:42 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 11:25:53 KST 2012>; (x) sumpara -d
Thu Apr 5 11:25:54 KST 2012>; (x) lcore
Thu Apr 5 11:25:55 KST 2012>; (x) mixer
Thu Apr 5 11:25:56 KST 2012>; (x) lapw0 -p
Thu Apr 5 11:26:14 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 11:33:19 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 11:33:30 KST 2012>; (x) sumpara -d
Thu Apr 5 11:33:31 KST 2012>; (x) lcore
Thu Apr 5 11:33:32 KST 2012>; (x) mixer
Thu Apr 5 11:33:33 KST 2012>; (x) lapw0 -p
Thu Apr 5 11:33:51 KST 2012>; (x) lapw1 -c -p
Thu Apr 5 11:40:56 KST 2012>; (x) lapw2 -c -p
Thu Apr 5 11:41:07 KST 2012>; (x) sumpara -d
Thu Apr 5 11:41:08 KST 2012>; (x) lcore
Thu Apr 5 11:41:08 KST 2012>; (x) mixer
Fri Apr 6 15:55:09 KST 2012>; (x) lapw2 -p -qtl -c
Fri Apr 6 15:55:35 KST 2012>; (x) qtl -p -c
Fri Apr 6 15:56:01 KST 2012>; (x) tetra -p -c
Fri Apr 6 15:56:12 KST 2012>; (x) qtl -p -c
Fri Apr 6 15:56:41 KST 2012>; (x) tetra -p -c
Fri Apr 6 16:22:28 KST 2012>; (x) lapw1 -band -p -c
Fri Apr 6 16:49:16 KST 2012>; (x) spaghetti -p -c
Fri Apr 6 16:55:03 KST 2012>; (x) lapw1 -band -p -c
Fri Apr 6 17:00:19 KST 2012>; (x) lapw1 -band -p -c
Fri Apr 6 17:03:45 KST 2012>; (x) lapw1 -band -p -c
Fri Apr 6 21:17:02 KST 2012>; (x) lapw1 -band -p -c
Fri Apr 6 21:19:52 KST 2012>; (x) lapw1 -band -p -c
Fri Apr 6 21:20:28 KST 2012>; (x) lapw1 -band -p -c
Fri Apr 6 21:21:12 KST 2012>; (x) lapw1 -band -p -c
Fri Apr 6 21:22:04 KST 2012>; (x) spaghetti -p -c
Fri Apr 6 21:22:30 KST 2012>; (x) lapw1 -band -p -c
Fri Apr 6 21:56:12 KST 2012>; (x) spaghetti -p -c
Fri Apr 6 22:02:36 KST 2012>; (x) lapw2 -band -qtl -c -p -c
Fri Apr 6 22:04:13 KST 2012>; (x) spaghetti -p -c
Fri Apr 6 22:04:37 KST 2012>; (x) lapw2 -band -qtl -c -p -c
Fri Apr 6 22:05:32 KST 2012>; (x) spaghetti -p -c
Fri Apr 6 22:06:25 KST 2012>; (x) lapw2 -band -qtl -c -p -c
Fri Apr 6 22:07:30 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:01:56 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:02:11 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:02:37 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:03:09 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:03:31 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:03:58 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:04:48 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:16:50 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:17:13 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:17:49 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:18:06 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:18:14 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:20:04 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:20:47 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:21:15 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:21:49 KST 2012>; (x) spaghetti -p -c
Mon Apr 9 11:44:21 KST 2012>; (x) tetra -p -c
Mon Apr 9 13:19:00 KST 2012>; (x) tetra -p -c
Mon Apr 9 13:19:31 KST 2012>; (x) tetra -p -c
Mon Apr 9 13:20:49 KST 2012>; (x) tetra -p -c
Mon Apr 9 13:21:56 KST 2012>; (x) tetra -p -c
Mon Apr 9 13:24:43 KST 2012>; (x) tetra -p -c
Mon Apr 9 13:25:04 KST 2012>; (x) tetra -p -c
Mon Apr 9 13:26:00 KST 2012>; (x) tetra -p -c
Mon Apr 9 13:32:22 KST 2012>; (x) qtl -p -c
Mon Apr 9 13:36:19 KST 2012>; (x) tetra -p -c
Mon Apr 9 15:20:25 KST 2012>; (x) qtl -p -c
Mon Apr 9 15:21:40 KST 2012>; (x) qtl -p -so -c
Mon Apr 9 15:21:46 KST 2012>; (x) qtl -p -so -c
Mon Apr 9 15:30:39 KST 2012>; (x) qtl -p -c
Mon Apr 9 15:36:45 KST 2012>; (x) tetra -p -c
Mon Apr 9 15:46:04 KST 2012>; (x) tetra -p -c
Mon Apr 9 15:46:36 KST 2012>; (x) lapw2 -p -so -qtl -c
Mon Apr 9 15:47:31 KST 2012>; (x) lapw2 -p -so -qtl -c
Mon Apr 9 15:54:15 KST 2012>; (x) lapw2 -p -so -qtl -c
Mon Apr 9 15:55:36 KST 2012>; (x) qtl -p -so -c
Mon Apr 9 16:02:44 KST 2012>; (x) lapw2 -p -so -qtl -c
Mon Apr 9 16:05:50 KST 2012>; (x) lapw2 -p -so -qtl -c
Mon Apr 9 16:24:35 KST 2012>; (x) lapw2 -p -so -qtl -c
Tue Apr 10 13:16:27 KST 2012>; (x) lapw1 -band -p -c
Tue Apr 10 13:16:45 KST 2012>; (x) lapw1 -band -p -c
i am very grateful to you.
Best Regards
________________________________
From: Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
Sent: Monday, April 9, 2012 11:02 PM
Subject: Re: [Wien] Fw: plz help required
Could you copy and paste the ":log" file?
Regards
Xavier
On 04/10/2012 07:58 AM, arqum hashmi wrote:
Thanks a lot Sir Xavier,
>
>
>but i mentioned before that i am doing non spin polarized calculation so why i include spin orbit interaction. why it gives this option although i did non-spin polarized calculation.
>
>
>Please guide me in this regard because this error not has any sense.
>
>
>Best Regards
>Arqum hashmi
>
>
>
>________________________________
> From: Rocquefelte <Xavier.Rocquefelte at cnrs-imn.fr>
>To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
>Sent: Monday, April 9, 2012 10:45 PM
>Subject: Re: [Wien] Fw: plz help required
>
>
>
>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.
>Thus the correct command should be (at least):
>
>x lapw2 -qtl -c -p -so
>
>And if you did a spin polarized calculation, you should
also include (-up) and then (-dn):
>
>x lapw2 -qtl -c -p -so -up
>x lapw2 -qtl -c -p -so -dn
>
>A way to solve the problem yourself is to look at the
origin of the missing file "GBG-2.energyso_1".
>In the userguide, at page 36, a table provides all the
input and output files of the routines used in WIEN2k.
>It appears in this table that case.energyso is created
by LAPWSO and case.energy is used by LAPW2.
>
>Best Regards
>
>Xavier
>
>
>On 04/09/2012 10:09 AM, arqum hashmi wrote:
>Dear wien 2k users ,
>>
>>
>>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.
>>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 when i saw error files in lapw2.error file, this error message is printed there Error in LAPW2 'LAPW2' - can't open unit: 30 'LAPW2' - filename: GBG-2.energyso_1
>>i don't know how to solve this and why this error occurred.
>>
>>
>>Please guide me how to solve this. i will be very grateful to you.
>>
>>
>>Best Regards
>>Arqum Hashmi
>>
>>
>>
>>
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