[Wien] wien2phon package
Dr. Sharat Chandra
sharat at igcar.ernet.in
Mon Sep 19 10:50:41 CEST 2005
Dear Dr. Madsen
I am trying to use the wien2phon package to calculate the phonon modes for
the Zn(CN)2 compound. The struct file is attached with the mail.
I have followed the instructions in the README file in wien2phon package
till point 4 (generated POSCAR file, generated DISP file using PHON,
generated SPOSCAR file (with LSUPER = .T.; NDIM = 1 1 1; DISP = 200), and
used the attached struct file, which is already a supercell (2x2x2) and
initialized the wien2k calculation). Now after that when I want to run the
makedisp.pl command, I get the following error:
Math::MatrixReal::new_from_rows(): Column mismatch 3 != 6 at
/usr/local/wien2k/makedisp.pl line 37
The command then exits with out any other output.
I am using the perl-Math-MatrixReal-1.9-1.2.fc4.rf rpm from Dries RPM
Repository and perl-5.8.6-15 on a Fedora Core 4 system with ifort 8.1
compiler and mkl-7.2.1 libraries.
Can you please help me to get to the origin of the error? Is it because of
some mismatch with the version of perl-Math-MatrixReal module or is it
because of some error in the procedure that I have followed?
With regards
Sharat Chandra
-------------- next part --------------
Zn(CN)2-215
F LATTICE,NONEQUIV.ATOMS: 8
MODE OF CALC=RELA unit=bohr
22.384570 22.384570 22.384570 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Zn1 NPT= 781 R0=0.00010000 RMT= 1.9400 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=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Zn2 NPT= 781 R0=0.00010000 RMT= 1.9400 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 3: X=0.25000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 2
Zn3 NPT= 781 R0=0.00010000 RMT= 1.9400 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 4: X=0.75000000 Y=0.25000000 Z=0.25000000
MULT= 1 ISPLIT= 2
Zn4 NPT= 781 R0=0.00010000 RMT= 1.9400 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 -5: X=0.15186849 Y=0.15186849 Z=0.15186849
MULT= 4 ISPLIT= 4
-5: X=0.15186849 Y=0.34813151 Z=0.34813151
-5: X=0.34813151 Y=0.34813151 Z=0.15186849
-5: X=0.34813151 Y=0.15186849 Z=0.34813151
C 1 NPT= 781 R0=0.00010000 RMT= 1.0900 Z: 6.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -6: X=0.65186849 Y=0.15186849 Z=0.15186849
MULT= 4 ISPLIT= 4
-6: X=0.65186849 Y=0.34813151 Z=0.34813151
-6: X=0.84813151 Y=0.34813151 Z=0.15186849
-6: X=0.84813151 Y=0.15186849 Z=0.34813151
C 2 NPT= 781 R0=0.00010000 RMT= 1.0900 Z: 6.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -7: X=0.09512150 Y=0.09512150 Z=0.09512150
MULT= 4 ISPLIT= 4
-7: X=0.09512150 Y=0.40487850 Z=0.40487850
-7: X=0.40487850 Y=0.40487850 Z=0.09512150
-7: X=0.40487850 Y=0.09512150 Z=0.40487850
N 1 NPT= 781 R0=0.00010000 RMT= 1.0900 Z: 7.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
ATOM -8: X=0.59512150 Y=0.09512150 Z=0.09512150
MULT= 4 ISPLIT= 4
-8: X=0.59512150 Y=0.40487850 Z=0.40487850
-8: X=0.90487850 Y=0.40487850 Z=0.09512150
-8: X=0.90487850 Y=0.09512150 Z=0.40487850
N 2 NPT= 781 R0=0.00010000 RMT= 1.0900 Z: 7.0
LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503
0.4082483 0.7071068 0.5773503
-0.8164966 0.0000000 0.5773503
24 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
1
1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
2
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
3
0 0 1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
4
0 1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
5
0 0 1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
6
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
7
0 0-1 0.0000000
1 0 0 0.0000000
0-1 0 0.0000000
8
-1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
9
-1 0 0 0.0000000
0 0 1 0.0000000
0-1 0 0.0000000
10
0-1 0 0.0000000
0 0-1 0.0000000
1 0 0 0.0000000
11
0 0-1 0.0000000
0-1 0 0.0000000
1 0 0 0.0000000
12
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
13
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
14
-1 0 0 0.0000000
0 0-1 0.0000000
0 1 0 0.0000000
15
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
16
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
17
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
18
0 0-1 0.0000000
0 1 0 0.0000000
-1 0 0 0.0000000
19
0-1 0 0.0000000
0 0 1 0.0000000
-1 0 0 0.0000000
20
0 0-1 0.0000000
-1 0 0 0.0000000
0 1 0 0.0000000
21
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
22
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
23
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
24
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