I ran x nn on the supercell1 file that you sent in WIEN2k 14.2 and it
fails:
username@computername:~/Desktop/KTiOPO4$ ls
supercell1
username@computername:~/Desktop/KTiOPO4$ mv supercell1 KTiOPO4.struct
username@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@computername:~/Desktop/KTiOPO4$ cp KTiOPO4.struct_nn KTiOPO4.struct
username@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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