[Wien] dstart error

Raffi Kazjian raffi.kazjian at cern.ch
Tue Jun 30 16:34:19 CEST 2015

Thank you for the reply. I have tried changing the positions into rhombohedral coordinates as well as the lattice parameters according to the outprint below, but once I click on "save settings", I'm getting "Error - cell parameters are not consistent with space group". And the values of the lattice parameters as well as the positional coordinates are automatically changed to different values (see attachment):

The Lithium coordinates (0.2826, 0.2826, 0.2826) are becoming (0, 0, 0.2826) for example. Could you please tell me what the error might be?

Final structure
Final Setting: R3c:r (161)

161 #R3c:r
5.4944 5.4944 5.4944 55.87 55.87 55.87
Li      1       -       0.282600        0.282600        0.282600
Nb      1       -       0.000000        0.000000        0.000000
O       1       -       0.113700        0.359400        -0.278700

Error - cell parameters are not consistent with space group
Error - cell parameters are not consistent with space group
Error - cell parameters are not consistent with space group

From: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Gavin Abo [gsabo at crimson.ua.edu]
Sent: 29 June 2015 22:19
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] dstart error

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:

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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