[Wien] Error in DSTART: 'ROTDEF' - no symmetry operation found.

[Gavin Abo]

I ran "x nn" on the supercell1 file that you sent in WIEN2k 14.2 and it 
fails:

username at computername:~/Desktop/KTiOPO4$ ls
supercell1
username at computername:~/Desktop/KTiOPO4$ mv supercell1 KTiOPO4.struct
username at computername:~/Desktop/KTiOPO4$ x nn
  specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about
   1.d-5, 20)]
2
...
WARNING: Mult not equal. PLEASE CHECK outputnn-file
  WARNING: Mult not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file
  WARNING: ityp not equal. PLEASE CHECK outputnn-file
...
   NN created a new KTiOPO4.struct_nn file
NN created a new CASE.STRUCT_NN FILE
9.6u 0.0s 0:11.00 87.7% 0+0k 0+2616io 0pf+0w

I accepted the struct file suggested by "x nn" (KTiOPO4.struct_nn) and 
it passes:

username at computername:~/Desktop/KTiOPO4$ cp KTiOPO4.struct_nn KTiOPO4.struct
username at computername:~/Desktop/KTiOPO4$ x nn
  specify nn-bondlength factor: (usually=2) [and optionally dlimit, 
dstmax (about
   1.d-5, 20)]
2
...
NN ENDS
9.5u 0.0s 0:10.43 92.1% 0+0k 0+2480io 0pf+0w

However, I did not check the resulting structure (KTiOPO4.struct) is 
correct with the help of XCrySDen and StructGen, which is something you 
would need to do.

On 8/27/2015 1:17 AM, Marzieh Gh wrote:
>
> Dear Prof.Blaha
> *       I am running wien version 13 on a machine of type 8 cores with
> operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler
> ifort and math libraries cc.
> *       The purpose of my calculations is to get quantity structure 
> and optic.
> *       I amrunningsupercell of KTiOPO4using the attachment files but 
> I got Error in DSTART:
>
> Error in DSTART
>
> 'ROTDEF' - no symmetry operation found.
>
> 'ROTDEF' - for jatom, index 1 2
>
> 'ROTDEF' - atomposition of jatom 0.37456980.77849300.3455791
>
> 'ROTDEF' - atomposition of index 0.6254302 0.22150700.0955792
>
> I have SEARCHED the archives AND READ THE USERS GUIDE and the FAQ
> pages, but I couldn't solve my problem that way.
>
> Please help me
>
> Best Regards,
>
>
>
> -- 
> Marzieh Ghoohestani
> PhD Student of Computational Nano Physics
> Nano Research Center, Department of Physics
> University of Technology, Isfahan, Iran
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