[Wien] warning: !!! Struct file is not consistent with space group found
Tarik Ouahrani
tarik_ouahrani at hotmail.com
Mon Mar 9 21:50:39 CET 2009
Dear Profesor Peter Plaha and Wien2k
user
in order to calculate the strain
deformation in function of total energy, I started with a tetragonal
crystal ABC2 with I-42d space group (B LATTICE,NONEQUIV.ATOMS:
3122_I-42d) , so, we have (a a c 90 90 90) Bravais
lattice with internal position (see case.struct01), I would like to
transform this latter in a (a b c 90 90 90) form
after a init_lapw , x_nn creat a new
struct file case.struct02 with space group (B
LATTICE,NONEQUIV.ATOMS: 4), So I repeated the init_lapw but this
time at the x_sgroup command, I have had a message (warning: !!!
Struct file is not consistent with space group found.
sgroup found: !!! Struct file is not
consistent with space group found. Number and name of space group: 24
(I 21 21 21)), here I accepted the new struct file proposed by x
sgroup (case.struct03)
I have checked a SCF calculation (
with same Rmt*Kmax, Kgen ...) just to examine the relation : sgroup
Vs EnE (Ryd), I found :
-48487.809856 : 3122_I-42d
-48487.796139 : B 4
-48487.796139 : 424_I212121
my question is: do I accept the file
case.struct03 and calculate my properties or I stop in the proposal
case.struct02 and I do ignore the warning (warning: !!! Struct file
is not consistent with space group found. sgroup found: !!! Struct
file is not consistent with space group found. Number and name of
space group: 24 (I 21 21 21)), and continue my calculation
thank's a lot
///////////////////////////////////////case.struct01///////////////////////////////////////////////
B LATTICE,NONEQUIV.ATOMS: 3122_I-42d
MODE OF CALC=RELA unit= bohr
11.422513 11.422513 21.478943
90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000
Z=0.00000000
MULT= 2 ISPLIT=-2
-1: X=0.00000000 Y=0.50000000
Z=0.25000000
A NPT= 781 R0=0.00001000 RMT=
2.5000 Z: 00.0
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=0.50000000
MULT= 2 ISPLIT=-2
-2: X=0.00000000 Y=0.50000000
Z=0.75000000
B NPT= 781 R0=0.00005000 RMT=
2.2300 Z: 00.0
LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000
0.0000000
1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
ATOM -3: X=0.27898949 Y=0.25000000
Z=0.12500000
MULT= 4 ISPLIT= 8
-3: X=0.25000000 Y=0.72101051
Z=0.87500000
-3: X=0.72101051 Y=0.75000000
Z=0.12500000
-3: X=0.75000000 Y=0.27898949
Z=0.87500000
C NPT= 781 R0=0.00005000 RMT=
2.2300 Z: 00.0
LOCAL ROT MATRIX: 0.0000000
0.0000000 1.0000000
1.0000000
0.0000000 0.0000000
0.0000000
1.0000000 0.0000000
8 NUMBER OF SYMMETRY OPERATIONS
///////////////////////////////////////case.struct02///////////////////////////////////////////////
B LATTICE,NONEQUIV.ATOMS: 4
MODE OF CALC=RELA unit=bohr
10.761280 11.898451 20.619785
90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000
Z=0.00000000
MULT= 2 ISPLIT= 8
-1: X=0.00000000 Y=0.50000000
Z=0.25000000
A1 NPT= 781 R0=0.00001000 RMT=
2.5000 Z: 00.0
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=0.50000000
MULT= 2 ISPLIT= 8
-2: X=0.00000000 Y=0.50000000
Z=0.75000000
B2 NPT= 781 R0=0.00005000 RMT=
2.2300 Z: 00.0
LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000
0.0000000
1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
ATOM -3: X=0.27898949 Y=0.25000000
Z=0.12500000
MULT= 2 ISPLIT= 8
-3: X=0.72101051 Y=0.75000000
Z=0.12500000
C3 NPT= 781 R0=0.00005000 RMT=
2.2300 Z: 00.0
LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000
0.0000000
1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
ATOM -4: X=0.25000000 Y=0.72101051
Z=0.87500000
MULT= 2 ISPLIT= 8
-4: X=0.75000000 Y=0.27898949
Z=0.87500000
C4 NPT= 781 R0=0.00005000 RMT=
2.2300 Z: 00.0
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
///////////////////////////////////////case.struct03///////////////////////////////////////////////
B LATTICE,NONEQUIV.ATOMS:
424_I212121
MODE OF CALC=RELA unit=bohr
10.760502 11.898287 20.619785
90.000000 90.000000 90.000000
ATOM 1: X=0.50000000 Y=0.25000000
Z=0.12500000
MULT= 2 ISPLIT= 8
ATOM 1:X= 0.50000000 Y=0.75000000
Z=0.37500000
A1 NPT= 781 R0=0.00001000 RMT=
2.5000 Z: 00.0
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=0.75000000
Z=0.12500000
MULT= 2 ISPLIT= 8
ATOM 2:X= 0.00000000 Y=0.25000000
Z=0.37500000
B1 NPT= 781 R0=0.00005000 RMT=
2.2300 Z: 00.0
LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000
0.0000000
1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
ATOM 3: X=0.22101051 Y=0.00000000
Z=0.25000000
MULT= 2 ISPLIT= 8
ATOM 3:X= 0.77898949 Y=0.50000000
Z=0.25000000
C1 NPT= 781 R0=0.00005000 RMT=
2.2300 Z: 00.0
LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000
0.0000000
1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
ATOM 4: X=0.25000000 Y=0.52898949
Z=0.00000000
MULT= 2 ISPLIT= 8
ATOM 4:X= 0.75000000 Y=0.97101051
Z=0.00000000
C2 NPT= 781 R0=0.00005000 RMT=
2.2300 Z: 00.0
LOCAL ROT MATRIX: 1.0000000
0.0000000 0.0000000
0.0000000
1.0000000 0.0000000
0.0000000
0.0000000 1.0000000
4 NUMBER OF SYMMETRY OPERATIONS
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