[Wien] Error in spin orbit coupling calculation

[Paresh Chandra Rout]

Thank you very much. Now I am able to run it successfully .

On Sun, Jul 12, 2015 at 8:47 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

>  The BFO.inso file will not work, because the X's should be replaced by a
> number [
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10625.html
> ].
>
>
> On 7/12/2015 8:21 AM, Paresh Chandra Rout wrote:
>
> First of all thank you for the helpful suggestion.  According to your
> advice I ran the *x lapwso -p -up -c *and got the following error
> ERROR IN OPENING UNIT:          54
>         FILENAME:
> * BFO.energydn*
>
>     STATUS: old          FORM:formatted
> OPEN FAILED
> 0.038u 0.031s 0:00.13 46.1% 0+0k 2336+0io 8pf+0w
>
>  Again when I ran *x lapwso -p -dn -c ,* the error wasERROR IN OPENING
> UNIT:           9
>         FILENAME:
>  ./*BFO.vector*
>
>     STATUS: old          FORM:unformatted
> OPEN FAILED
> 0.036u 0.028s 0:00.07 71.4% 0+0k 0+0io 0pf+0w
>
>  The above two files BFO.energydn  and BFO.vector does not exist in
> working Directory instead I have many files like
>  BFO.energydn_1, BFO.energydn_2 and BFO.vectordn BFO.vectorup etc ..
>
>  I have attached the case.inso file. In the mean while I am going through
> your third suggestion. I will let you know as soon as the job get finished.
>
>
>  Kind Regards
> Paresh
>
> On Sun, Jul 12, 2015 at 4:33 PM, Lyudmila Dobysheva <lyuka17 at mail.ru>
> wrote:
>
>> On 12.07.2015 12:31, Paresh Chandra Rout wrote:
>>
>>> And I have also attached some files of my system .
>>>
>>
>>  Still: > Gavin Abo > The given information is not enough to help.
>>
>> 1) File case.inso is under greatest suspicion, check and send it.
>>
>> 2) make in terminal
>> x lapwso -p -up -c
>> Check the output, it should be more clear.
>>
>> 3) Try to make a cycle in a sequential mode, not parallel (the diagnostic
>> is usually more informative). For this you can temporarily decrease number
>> of k-points.
>>
>> Some comment to your struct file, formally it looks o'k, but in xcrysden
>> the structure seems not nice. Though, there are many wonders in nature...
>>
>> Best regards
>>  Lyudmila Dobysheva
>> ------------------------------------------------------------------
>> Phys.-Techn. Institute of Ural Br. of Russian Ac. of Sci.
>> 426001 Izhevsk, ul.Kirova 132
>> RUSSIA
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>> http://ftiudm.ru/content/view/25/103/lang,english/
>> ------------------------------------------------------------------
>
>
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