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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