[Wien] Errore in Vorb

[Robert Laskowski]

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