[Wien] Problem with formatting of output in elast
Olivier Delaire
delaire at caltech.edu
Sun Feb 5 02:57:15 CET 2006
Dear Wien2k users,
I am having some formatting problems with the output of "elast", the
package that calculates elastic constants.
I could succesfullly calculate the elastic cosntants of bcc vanadium,
but now I want to calculate the elastic constants on a 2x2x2 supercell
V15X1 supercell with central impurity.
I first try to reproduce my results on the16 atom pure V supercell (ie
X=V). For this I use an 'unsymmetrized' supercell with all 16 atoms
treated as inequivalent and let the symmetry initalization properly take
care of symmetry for the tetagonal and rhombohedral distortions (the
init.struct is pasted below).
The calculations driven by the scripts run smoothly, but when I run the
analysis scripts of elast, I get files with formatting issues, see
samples below. I have the same problem for the supercell with central
impurity.
Has anyone experienced this kind of problem with elast?
Thanks in advance,
Olivier Delaire.
#### rhomb.fit ####
-0.040000 ************
-0.039200 ************
-0.038400 ************
-0.037600 ************
(etc...)
#### eos.fit ####
********* ************
********* ************
********* ************
(etc)
#### init.struct ####
VX 16 atom supercell for elast
P LATTICE,NONEQUIV.ATOMS: 16
MODE OF CALC=RELA unit=bohr
11.324150 11.324150 11.324150 90.000000 90.000000 90.000000
ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
V X NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM 2: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
V 1nn-1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 3: X=0.75000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
V 1nn-2 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 4: X=0.75000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 8
V 1nn-3 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 5: X=0.25000000 Y=0.75000000 Z=0.75000000
MULT= 1 ISPLIT= 8
V 1nn-4 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 6: X=0.75000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
V 1nn-5 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 7: X=0.25000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
V 1nn-6 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 8: X=0.25000000 Y=0.75000000 Z=0.25000000
MULT= 1 ISPLIT= 8
V 1nn-7 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 9: X=0.75000000 Y=0.25000000 Z=0.75000000
MULT= 1 ISPLIT= 8
V 1nn-8 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 10: X=0.50000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
V 2nn-1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 11: X=0.00000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
V 2nn-2 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 12: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
V 2nn-3 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 13: X=0.50000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
V 3nn-1 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 14: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 8
V 3nn-2 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 15: X=0.00000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
V 3nn-3 NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 16: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
V 5nn NPT= 781 R0=0.00010000 RMT= 2.2000 Z: 23.0
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
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