[Wien] Forward of moderated message
Peter Blaha
pblaha at theochem.tuwien.ac.at
Mon Nov 24 07:46:00 CET 2014
Why are you running this in P1 (no symmetry) ?
Remove the labels next to the elements (Na1 --> Na )
and follow the advise of sgroup. It reduces your cell to
5 inequivalent atoms and a highet spacegroup.
Number and name of space group: 115 (P -4 m 2)
- Short - Full - Schoenflies - names of point group:
-4m2 -4m2 D2d
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Subject: error in scf of nano layer
From: Mona Rahimian <rahimian91 at ymail.com>
Date: 11/22/2014 07:56 AM
To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
hi
It is my case.struct .
I have problem and error in run scf for my nano layer. for lapw2 my run
fall in loop and it stop.
please help me
Title
P LATTICE,NONEQUIV.ATOMS: 18
MODE OF CALC=RELA unit=ang
12.458445 12.458445 54.916890 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Na1 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.00000000 Y=0.00000000 Z=0.22685999
MULT= 1 ISPLIT= 8
Na2 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.45371998
MULT= 1 ISPLIT= 8
Na3 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Na4 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.50000000 Y=0.50000000 Z=0.22685999
MULT= 1 ISPLIT= 8
Na5 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.50000000 Y=0.50000000 Z=0.45371998
MULT= 1 ISPLIT= 8
Na6 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.50000000 Y=0.00000000 Z=0.11342999
MULT= 1 ISPLIT= 8
Na7 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.50000000 Y=0.00000000 Z=0.34028998
MULT= 1 ISPLIT= 8
Na8 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.00000000 Y=0.50000000 Z=0.11342999
MULT= 1 ISPLIT= 8
Na9 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.00000000 Y=0.50000000 Z=0.34028998
MULT= 1 ISPLIT= 8
Na10 NPT= 781 R0=0.00010000 RMT= 2.5000 Z: 11.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.25000000 Y=0.25000000 Z=0.05671500
MULT= 1 ISPLIT= 8
Se1 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.25000000 Y=0.25000000 Z=0.28357498
MULT= 1 ISPLIT= 8
Se2 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.75000000 Y=0.75000000 Z=0.05671500
MULT= 1 ISPLIT= 8
Se3 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.75000000 Y=0.75000000 Z=0.28357498
MULT= 1 ISPLIT= 8
Se4 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.75000000 Y=0.25000000 Z=0.17014499
MULT= 1 ISPLIT= 8
Se5 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.75000000 Y=0.25000000 Z=0.39700498
MULT= 1 ISPLIT= 8
Se6 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.25000000 Y=0.75000000 Z=0.17014499
MULT= 1 ISPLIT= 8
Se7 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.25000000 Y=0.75000000 Z=0.39700498
MULT= 1 ISPLIT= 8
Se8 NPT= 781 R0=0.00005000 RMT= 2.5000 Z: 34.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
--
P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php
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