[Wien] Fw: plz help required

Tue Apr 10 08:51:26 CEST 2012

One more comment. Your log file shows that you did:

Mon Apr  9 16:24:35 KST 2012>; (x) lapw2 -p -so -qtl -c

In this case, you explicitly ask to LAPW2 to include SO in your 
calculation. Thus, it is the reason why you have obtained an error message.
Because the file case.energyso is missing.

Could you simply type in a UNIX window and in your directory the command:

x lapw2 -p -qtl -c

It seems to me that by using the w2web interface you have included the 
option SO by error. Is it the case?

Best Regards

Xavier

On 04/10/2012 08:18 AM, arqum hashmi wrote:
> 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> 
>> <mailto:Xavier.Rocquefelte at cnrs-imn.fr>
>> *To:* A Mailing list for WIEN2k users 
>> <wien at zeus.theochem.tuwien.ac.at> 
>> <mailto: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
>>>
>>>
>>>
>>> _______________________________________________
>>> Wien mailing list
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>>
>>
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>>
>>
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