[Wien] Error in spin orbit coupling calculation

[Gavin Abo]

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 
> <mailto: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
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