[Wien] Error in spin orbit coupling calculation

Lyudmila Dobysheva lyuka17 at mail.ru
Sun Jul 12 13:03:04 CEST 2015


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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