<div dir="ltr">Respectecd Prof. P.Balha,<br>Sir,<br> I am doing LDA+U calculation. My case.inorb file is <br> 1 2 0 nmod, natorb, ipr<br>PRATT 1.0 BROYD/PRATT, mixing<br> 1 1 3 iatom nlorb, lorb<br>
1 nsic 0..AFM, 1..SIC, 2..HFM<br> 0.52 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0<br> <br>And case.indm file is<br>-9. Emin cutoff energy<br>
1 number of atoms for which density matrix is calculated<br> 1 1 3 index of 1st atom, number of L's, L1<br> 0 0 r-index, (l,s)index <br><br>Scf stop after first cycle with following message.<br clear="all">
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<pre> 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</pre>
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--></style>Sir when i checked errore file i saw message
Error in Vorb.I also checkd dayfile wich contain following message<br>
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<pre>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</pre>
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<p style="margin-bottom: 0in;">I have searched the archives and FAQ pages, but I could not solve my problem.</p><p style="margin-bottom: 0in;">Sir please help me.I will be very greatful to you.</p><p style="margin-bottom: 0in;">
Thanking you</p><br><span style="color: rgb(204, 0, 0);">SANJAY KUMAR SINGH.</span><br><span style="color: rgb(0, 153, 0);">Research Scholar.</span><br><span style="color: rgb(0, 0, 153);">Condensed Matter Theory Group.</span><br>
<span style="color: rgb(0, 0, 0);">School Of Studies In Physics.</span><br><span style="color: rgb(153, 51, 153);">Jiwaji University.</span><br style="color: rgb(153, 51, 153);"><span style="color: rgb(153, 51, 153);">Gwalior (M.P)– 474 011.</span><br style="color: rgb(153, 51, 153);">
<span style="color: rgb(153, 51, 153);">
India</span>.<br>
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