[Wien] Fw: Optical property calculation when spin orbit added

shaymlal dayananda kcsdayananda at yahoo.com
Sun Jul 9 07:39:59 CEST 2017


Dear Dr. Abo
Thank you very much for your advice. My calculation didn't crash when I change case.inso with NX=0 and deleting NX1.So far I have run : 
1. SCF with sp/hubbard-U/SO2. x kgen -so#changed TOT to FERMI in case.in2c
3. x lapw1 -up
4. x lapw1 -dn
5. x lapwso -up
6. x lapw2 -so -fermi -up
7. x lapw2 -so -fermi -dn
8  x lcore -up
9. x lcore -dn
Those jobs finished successfully. log file shows it (copied below) 
 LAPW1 END
4878.000u 20.900s 1:21:40.75 99.9%    0+0k 0+5080656io 0pf+0w
 LAPW1 END
4740.017u 20.368s 1:19:21.83 99.9%    0+0k 0+5073720io 0pf+0w
LAPWSO END
591.002u 11.949s 10:04.62 99.7%    0+0k 2920+17527328io 1pf+0w
LAPW2 - FERMI; weighs written
0.638u 0.053s 0:01.05 64.7%    0+0k 0+11440io 0pf+0w
LAPW2 - FERMI; weighs written
0.624u 0.055s 0:00.70 95.7%    0+0k 0+11440io 0pf+0w
 CORE  END
0.060u 0.011s 0:00.11 63.6%    0+0k 0+760io 0pf+0w
 CORE  END
0.050u 0.011s 0:00.18 33.3%    0+0k 0+760io 0pf+0w

But now when  "x opticc -so -orb -up " it keep crashing. I do not have case.vectorsoup file really. How I create it.?
ERROR:
'OPTIC' -  can't open unit: 10                                               
 'OPTIC' -  filename: /scratch/10820461.yak.local/SCFsp-U-SO.vectorsoup       
 'OPTIC' -  status: OLD          form: UNFORMATTED


I have case.inop in the folder. It is copied below. My system is orthorhombic, so I believe I have to get xx,yy,zz only.

99999 1       number of k-points, first k-point
-5.0 3.0 9999 Emin, Emax for matrix elements, NBvalMAX
3             number of choices (columns in *outmat): 2: hex or tetrag. case
1             Re xx
2
3             Re zz
OFF           ON/OFF   writes MME to unit 4

I have other two questions too. Sorry for too many questions. But I really need to get confirm these.

1. In my case I have all spin/Hubbard-U/SO. So do I need to add  "-so -orb" with kgen, lapw1 -up/dn and lapw2 -up/dn ?02. When compare userguide(PG177) with interface, in w2web there is an additional step to add both spins before "kram". So if it needs how do I do that when I run the commands through terminal?
Thank you for your guidance.Chami

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