[Wien] Error in DOS calculation

[Peter Blaha]

You need to calculate    lapw1 -dn    first

Am 02.01.2012 10:34, schrieb shamik chakrabarti:
> Dear wien2k users,
>
>        We have completed SCF of a system successfully. But after achieving convergence when we go for DOS calculation, the following error occurs (after the command X lapw2 -qtl
> -c -up):
>
> forrtl: severe (24): end-of-file during read, unit 29, file /home/shamik/Desktop/filename/filename.energydn
> Image              PC                Routine            Line        Source
> lapw2c             00000000006CB65A  Unknown               Unknown  Unknown
> lapw2c             00000000006CA1D5  Unknown               Unknown  Unknown
> lapw2c             000000000067A0C6  Unknown               Unknown  Unknown
> lapw2c             0000000000636BF6  Unknown               Unknown  Unknown
> lapw2c             0000000000636369  Unknown               Unknown  Unknown
> lapw2c             00000000006598B9  Unknown               Unknown  Unknown
> lapw2c             00000000004C1147  fermi_                     67  fermi_tmp_.F
> lapw2c             000000000059A6F6  MAIN__                    278  lapw2_tmp_.F
> lapw2c             0000000000403CCC  Unknown               Unknown  Unknown
> libc.so.6          0000003C3C01EE5D  Unknown               Unknown  Unknown
> lapw2c             0000000000403BC9  Unknown               Unknown  Unknown
> 1.147u 0.412s 0:01.56 99.3%	0+0k 0+20216io 0pf+0w
> error: command   /home/shamik/Desktop/Wien2K_30-12-08/WIEN2k/lapw2c uplapw2.def   failed
>
> We are unable to understand what could be the reason for this. Any response in this regard will be very helpful for us. Thanks in advance.
>
> with regards,
>
> --
> Shamik Chakrabarti
> Senior Research Fellow
> Dept. of Physics & Meteorology
> Material Processing & Solid State Ionics Lab
> IIT Kharagpur
> Kharagpur 721302
> INDIA
>
>
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> Wien at zeus.theochem.tuwien.ac.at
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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