During init_lapw the program symmetry should write a new structfile
case.struct_st which contains the symmetry operations.
init_lapw should copy this new struct file to case.struct and thus you
should have it.
When you do init_lapw in w2web, you must click on ALL buttons, and do not leave
out
some of them.
Am 24.04.2013 11:11, schrieb saurabh samant:
Thanks all for suggestions, but if there is no symmetry operations
found as Prof. Marks has pointed, how it has been run by Mr. Gaven and
if it has been run by Mr. Gaven then why it is giving error to me. Plz
help to rectify the problem.
Thanking you,
Saurabh Samanta
Ph.D. student
NIT Raipur
India
On 4/23/13, Laurence Marks <l-ma...@northwestern.edu> wrote:
The structure file sent was not correct -- it has no symmetry operations!
If this is the one used then it will not work. You would need to go through
the initialization properly accepting the suggested changes.
On Tue, Apr 23, 2013 at 7:20 AM, Masood Yousaf
<masoodyous...@yahoo.com>wrote:
Saurabh Samanta
Structure file seems correct. Try adjusting internal free parameter e.g;
0.265 or round off.
Best wishes
Masood
Universiti Tecknologi Malaysia
------------------------------
*From:* saurabh samant <saurabhsama...@gmail.com>
*To:* wien@zeus.theochem.tuwien.ac.at
*Sent:* Tuesday, April 23, 2013 5:52 PM
*Subject:* [Wien] (no subject)
Dear Peter Blaha & wien2k users,
I was trying to reproduce results of Spinel ZnAl2O4 [ref:- Solid State
Sciences 13 (2011) 1638-1648] with space group fd-3m (origin 2),
coordinates of Zn, Al, O at (.125,.125,.125), (.5,.5,.5) and
(.2654,.2654,.2654) respectively with RMTs [Zn=2.4, Al=2.2, O=1.2).
The following struct.file is created.
znal2o4
F LATTICE,NONEQUIV.ATOMS: 3227_Fd-3m
MODE OF CALC=RELA unit=ang
15.289969 15.289969 15.289969 90.000000 90.000000 90.000000
ATOM -1: X=0.12500000 Y=0.12500000 Z=0.12500000
MULT= 2 ISPLIT= 8
ATOM -1:X= 0.87500000 Y=0.87500000 Z=0.87500000
Zn NPT= 781 R0=0.00005000 RMT= 2.4000 Z: 30.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 4 ISPLIT= 8
ATOM 2:X= 0.50000000 Y=0.75000000 Z=0.75000000
ATOM 2:X= 0.75000000 Y=0.75000000 Z=0.50000000
ATOM 2:X= 0.75000000 Y=0.50000000 Z=0.75000000
Al NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 13.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 3: X=0.26540000 Y=0.26540000 Z=0.26540000
MULT= 8 ISPLIT= 8
ATOM 3:X= 0.73460000 Y=0.73460000 Z=0.73460000
ATOM 3:X= 0.73460000 Y=0.51540000 Z=0.51540000
ATOM 3:X= 0.26540000 Y=0.98460000 Z=0.98460000
ATOM 3:X= 0.98460000 Y=0.98460000 Z=0.26540000
ATOM 3:X= 0.51540000 Y=0.51540000 Z=0.73460000
ATOM 3:X= 0.51540000 Y=0.73460000 Z=0.51540000
ATOM 3:X= 0.98460000 Y=0.26540000 Z=0.98460000
O NPT= 781 R0=0.00010000 RMT= 1.2000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0 NUMBER OF SYMMETRY OPERATIONS
Please confirm that my struct.file is correct.
After initializing sucessfully with RmtKmax=7 & 100 k points in the
whole BZ, while running SCF I got a ROTDEF error. I am sending the
mixer.error file for your reference.
'ROTDEF' - no symmetry operation found.
'ROTDEF' - for jatom, index 2 4
'ROTDEF' - atomposition of jatom 0.5000000 0.5000000 0.5000000
'ROTDEF' - atomposition of index 0.5000000 0.7500000 0.7500000
Plz help me to pinpoint the problem.
Thanking you,
Saurabh Samanta
Ph.D. student
NIT raipur
India
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--
Professor Laurence Marks
Department of Materials Science and Engineering
Northwestern University
www.numis.northwestern.edu 1-847-491-3996
"Research is to see what everybody else has seen, and to think what nobody
else has thought"
Albert Szent-Gyorgi
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--
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pbl...@theochem.tuwien.ac.at
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