Hi, in inorb you ask for 2 atoms (natorb), and in indm have set only one atom.
Robert On Sunday 13 December 2009, JUPHY SANJAY wrote: > Respectecd Prof. P.Balha, > Sir, > I am doing LDA+U calculation. My case.inorb file is > 1 2 0 nmod, natorb, ipr > PRATT 1.0 BROYD/PRATT, mixing > 1 1 3 iatom nlorb, lorb > 1 nsic 0..AFM, 1..SIC, 2..HFM > 0.52 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 > > And case.indm file is > -9. Emin cutoff energy > 1 number of atoms for which density matrix is > calculated > 1 1 3 index of 1st atom, number of L's, L1 > 0 0 r-index, (l,s)index > > Scf stop after first cycle with following message. > > LAPW0 END > LAPW1 END > LAPW1 END > LAPWSO END > LAPW2 END > LAPW2 END > LAPWDM END > CORE END > CORE END > MIXER END > in cycle 2 ETEST: 0 CTEST: 0 > LAPW0 END > forrtl: severe (24): end-of-file during read, unit 5, file > /home/wien/Desktop/smn/smn.inorb > Image PC Routine Line Source > orb 080BD261 Unknown Unknown Unknown > orb 080BC7E5 Unknown Unknown Unknown > orb 0808437A Unknown Unknown Unknown > orb 0805E9C6 Unknown Unknown Unknown > orb 0805E661 Unknown Unknown Unknown > orb 08071BF4 Unknown Unknown Unknown > orb 08070829 Unknown Unknown Unknown > orb 08053592 Unknown Unknown Unknown > orb 0804A3AD Unknown Unknown Unknown > orb 08049EC5 Unknown Unknown Unknown > libc.so.6 00317DE3 Unknown Unknown Unknown > orb 08049E01 Unknown Unknown Unknown > > > stop error > > Sir when i checked errore file i saw message Error in Vorb.I also checkd > dayfile wich contain following message > > Calculating smn in /home/wien/Desktop/smn > on localhost.localdomain with PID 5974 > > start (Fri Dec 11 19:15:45 IST 2009) with lapw0 (40/99 to go) > > cycle 1 (Fri Dec 11 19:15:45 IST 2009) (40/99 to go) > > > lapw0 (19:15:45) ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! > ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! > 3.399u 0.134s 0:03.70 95.1% 0+0k 0+0io 22pf+0w > > lapw1 -up (19:15:49) 1.896u 0.687s 0:03.03 84.8% 0+0k 0+0io > > 41pf+0w > > lapw1 -dn (19:15:52) 1.979u 0.693s 0:02.73 97.4% 0+0k 0+0io > > 0pf+0w > > lapwso -up -orb (19:15:55) 4.465u 0.104s 0:04.82 94.6% 0+0k 0+0io > > 26pf+0w > > lapw2 -c -up -so (19:16:00) 2.575u 0.117s 0:03.28 81.7% 0+0k 0+0io > > 22pf+0w > > lapw2 -c -dn -so (19:16:03) 2.581u 0.118s 0:02.73 98.5% 0+0k 0+0io > > 0pf+0w > > lapwdm -up -so -c (19:16:06) 0.134u 0.022s 0:00.29 51.7% 0+0k 0+0io > > 16pf+0w > > lcore -up (19:16:06) 0.054u 0.034s 0:00.12 66.6% 0+0k 0+0io 6pf+0w > > lcore -dn (19:16:06) 0.050u 0.038s 0:00.08 100.0% 0+0k 0+0io 0pf+0w > > mixer (19:16:06) Note: k-list has changed > 0.070u 0.053s 0:00.22 54.5% 0+0k 0+0io 11pf+0w > :ENERGY convergence: 0 0.0001 0 > :CHARGE convergence: 0 0.001 0 > > cycle 2 (Fri Dec 11 19:16:07 IST 2009) (39/98 to go) > > > lapw0 (19:16:07) ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! > ABBRUCH: DIE EFG-MATRIX IST DIE NULLMATRIX ! > 3.390u 0.096s 0:03.49 99.7% 0+0k 0+0io 0pf+0w > > orb -up (19:16:10) 0.000u 0.003s 0:00.03 0.0% 0+0k 0+0io 6pf+0w > error: command /home/wien/wien/orb uporb.def failed > > > stop error > > I have searched the archives and FAQ pages, but I could not solve my > problem. > > Sir please help me.I will be very greatful to you. > > Thanking you > > SANJAY KUMAR SINGH. > Research Scholar. > Condensed Matter Theory Group. > School Of Studies In Physics. > Jiwaji University. > Gwalior (M.P)? 474 011. > India. > -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna tel. +43 1 58801 15675 Fax +43 1 58801 15698