[Wien] DFT of a normal spinel

[shamik chakrabarti]

Dear wien2k users,

              We have understood the source of error & trying to eliminate
that.

Thanking you,

regards,

On Wed, Mar 4, 2015 at 2:06 AM, shamik chakrabarti <shamikphy at gmail.com>
wrote:

> Dear wien2k users,
>
>           We are trying to do DFT simulation on a spinel ferrite (normal
> spinel) having Fe atom distributed over all the octahedral sites (16d).
> However, during initialization we have achieved the following error
>
>  forrtl: severe (24): end-of-file during read, unit 81, file
> /home/venkatesh/Shamik_New/case_V/case_V.rsp
> Image              PC                Routine            Line        Source
>
> dstart             00000000004B463A  Unknown               Unknown  Unknown
> dstart             00000000004B3136  Unknown               Unknown  Unknown
> dstart             0000000000469E40  Unknown               Unknown  Unknown
> dstart             000000000043679E  Unknown               Unknown  Unknown
> dstart             0000000000435CDF  Unknown               Unknown  Unknown
> dstart             00000000004482C1  Unknown               Unknown  Unknown
> dstart             000000000040FD24  init_                     103  init.f
> dstart             000000000040EA41  MAIN__                      9
>  dstart.f
> dstart             00000000004032CC  Unknown               Unknown  Unknown
> libc.so.6          0000003D66C1ECDD  Unknown               Unknown  Unknown
> dstart             00000000004031C9  Unknown               Unknown  Unknown
> 0.002u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w
> error: command   /usr/local/WIEN2K_12/dstart dstart.def   failed
>
> what could be the problem?...is it related to wrong structural information?
>
> 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
>



-- 
Shamik Chakrabarti
Senior Research Fellow
Dept. of Physics & Meteorology
Material Processing & Solid State Ionics Lab
IIT Kharagpur
Kharagpur 721302
INDIA
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