[Wien] dstart error

[Gavin Abo]

ferroelectric LiNbO3 (R spacegroup - 161 R3c) [ 
http://arxiv.org/abs/cond-mat/9902274v1 ]
        Hexagonal Coordinates : Rhombohedral Coordinates*
Nb  (0,0,0)                             : (0,0,0)
Li   (0,0,0.28)                        : (0.28,0.28,0.28)
O    (0.049,0.346,0.067)      : (0.116,0.364,-0.279)

* Calculated using SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ]

Are the atomic positions, Li (1,0,0.28) and O (0.049,0.344,0.064), in 
your struct file in rhombohedral coordinates [ 
http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12218.html 
]?

On 6/29/2015 11:16 AM, Raffi Kazjian wrote:
> Hello,
>
> I am running WIEN versions 13 & 14.2 on a machine of type amd64 on 
> Debian, ifort, mkl. The purpose of my calculations is to get the EFGs. 
> I am running the case LiNbO3.struct (see attachment) using default 
> settings except for the rkmax which is changed from 7.0 to 5.5 and 
> k-points 1000, and using w2web.
>
> The program stops at the x dstart with the following error:
>
> starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015
> -------- .machine0 : processors
> running dstart in single mode
> forrtl: severe (24): end-of-file during read, unit 81, file /home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp
> Image              PC                Routine            Line        Source
> dstart             00000000004B310E  Unknown               Unknown  Unknown
> dstart             00000000004B1BA6  Unknown               Unknown  Unknown
> dstart             0000000000467E92  Unknown               Unknown  Unknown
> dstart             000000000042F95C  Unknown               Unknown  Unknown
> dstart             000000000042EE7C  Unknown               Unknown  Unknown
> dstart             0000000000444504  Unknown               Unknown  Unknown
> dstart             0000000000410813  init_                     132  init.F
> dstart             000000000040F3D7  MAIN__                     15  dstart.F
> dstart             00000000004038DC  Unknown               Unknown  Unknown
> libc.so.6          00002AABB654AEAD  Unknown               Unknown  Unknown
> dstart             00000000004037B9  Unknown               Unknown  Unknown
> 0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w
> error: command   /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def   failed
>
> I have already looked through the mailing list and tried copying to a 
> new directory, but the error was still there. I also tried deleting 
> the inst file and then init_lapw but that didn't make any difference. 
> Can you please help me figure out a way to solve this problem?
>
> Best regards,
> Raffi Kazjian
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