[Wien] Band structure not seen

Fri Dec 18 07:53:29 CET 2009

Respected Dr.Robert,

Good afternoon sir

First of all I am very grateful to you for your kind guideline for my
problem error in vorb.
Now it is cleare.

But Sir now another problem is creating in last step when I want to
find bandstucture.
when I try to plot band structure the following message apeared in the window

*Band structure*

Spin
UP <http://localhost.localdomain:2223/exec/band.pl?SID=903130&spin=up> Spin
DOWN <http://localhost.localdomain:2223/exec/band.pl?SID=903130&spin=dn>

*Spin UP selected.*
*We are in plot mode*

			Show
			full menu <http://localhost.localdomain:2223/exec/band.pl?SID=903130&spin=up>

Download
			hardcopy in PostScript format
<http://localhost.localdomain:2223/tmp/903130-32163.ps>

			Show
			full menu <http://localhost.localdomain:2223/exec/band.pl?SID=903130&spin=up>

	 Sir, I am not able to find the solution for the above problem. Everything
is ok but I am not able to see the band structure.
Sir, may irequest you to kindly help me to get the band sturucter.I will be
grateful to you for sparing your valuable time for me.

With kind Regards and thanks,

SANJAY

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

-- 
SANJAY KUMAR SINGH.
Research Scholar.
Condensed Matter Theory Group.
School Of Studies In Physics.
Jiwaji University.
Gwalior (M.P)– 474 011.
India.
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