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
3
Li 1 - 0.2826000.2826000.282600
Nb 1 - 0.000.000.00
O 1 - 0.1137000.359400-0.278700
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-boun...@zeus.theochem.tuwien.ac.at
[wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Gavin Abo
[gs...@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:
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 PCRoutineLineSource
dstart 004B310E Unknown Unknown Unknown
dstart 004B1BA6 Unknown Unknown Unknown
dstart 00467E92 Unknown Unknown Unknown
dstart 0042F95C Unknown Unknown Unknown
dstart 0042EE7C Unknown Unknown Unknown
dstart 00444504 Unknown Unknown Unknown
dstart 00410813 init_ 132 init.F
dstart 0040F3D7 MAIN__ 15 dstart.F
dstart 004038DC Unknown Unknown Unknown
libc.so.6 2AABB654AEAD Unknown Unknown Unknown
dstart 004037B9 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
LiNbO3_2.struct
Description: LiNbO3_2.struct
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