[Wien] the absence of case.in1 and case.in2 files after x kgen
Konstantin Nefedev
knefedev at phys.dvgu.ru
Sun Apr 29 16:44:14 CEST 2007
Dear Prof. P. Blaha,
thank you for advise to update file afminput.f, I did it.
I try to calculate the antiferromagnetic compound LaMnO3.
First I have created non-magnetic supergroup for 4 atoms and with 62-Pnma
structure
Then I have saved it as case.struct_supergroup
Next I have constructed the unit cell with "P" lattice and 20 atoms (4 atoms
fo Mn), and flip spins of magnetic atoms and set magnetic moment of
"non-magnetic" atoms to zero. RKmax=7.
1) Why in my case at the attempt to generate k-mesh (k-mesh=200, No
inversion, Yes shift) with *x kgen * the files case.in1 and case.in2 were
not have been created? Although files case.in1_st and case.in2_st were
created. The afm examples work well and necessary files (case.in1 and
case.in2) in similar situation is usually created with success. Pay
attention that DSTART work without this files and without messages about
possible errors including the absence of information (0) in error files.
2) Can I simply copy case.in1_st into case.in1 for next calculation (density
of charge, DOS,...)? I see from (afm) examples that case.in1 and
case.in1_st same as case.in2 and case.in2_st had the identical structure.
Thank you.
Konstantin Nefedev.
Below I have attached case.struct files before and after changes of unit
cell.
-------------------------------------------------------------------------------------------------------------
LaMnO3
P LATTICE,NONEQUIV.ATOMS: 4 62_Pnma
MODE OF CALC=RELA unit=ang
10.850812 14.490426 10.453969 90.000000 90.000000 90.000000
ATOM -1: X=0.54900000 Y=0.25000000 Z=0.01000000
MULT= 4 ISPLIT= 8
ATOM -1:X= 0.45100000 Y=0.75000000 Z=0.99000000
ATOM -1:X= 0.04900000 Y=0.25000000 Z=0.49000000
ATOM -1:X= 0.95100000 Y=0.75000000 Z=0.51000000
La1 NPT= 781 R0=0.00001000 RMT= 2.3500 Z: 57.0
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=0.00000000
MULT= 4 ISPLIT= 8
ATOM 2:X= 0.50000000 Y=0.00000000 Z=0.50000000
ATOM 2:X= 0.50000000 Y=0.50000000 Z=0.50000000
ATOM 2:X= 0.00000000 Y=0.50000000 Z=0.00000000
Mn1 NPT= 781 R0=0.00005000 RMT= 1.8400 Z: 25.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 3: X=0.98600000 Y=0.25000000 Z=0.93000000
MULT= 4 ISPLIT= 8
ATOM 3:X= 0.01400000 Y=0.75000000 Z=0.07000000
ATOM 3:X= 0.48600000 Y=0.25000000 Z=0.57000000
ATOM 3:X= 0.51400000 Y=0.75000000 Z=0.43000000
O 1 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 4: X=0.30900000 Y=0.03900000 Z=0.22400000
MULT= 8 ISPLIT= 8
ATOM 4:X= 0.69100000 Y=0.96100000 Z=0.77600000
ATOM 4:X= 0.80900000 Y=0.03900000 Z=0.27600000
ATOM 4:X= 0.19100000 Y=0.96100000 Z=0.72400000
ATOM 4:X= 0.19100000 Y=0.53900000 Z=0.72400000
ATOM 4:X= 0.80900000 Y=0.46100000 Z=0.27600000
ATOM 4:X= 0.69100000 Y=0.53900000 Z=0.77600000
ATOM 4:X= 0.30900000 Y=0.46100000 Z=0.22400000
O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 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
------------------------------------------------------------------------------------------------
______________________________________________________
LaMnO3
P LATTICE,NONEQUIV.ATOMS: 20
MODE OF CALC=RELA unit=ang
10.850812 14.490426 10.453969 90.000000 90.000000 90.000000
ATOM 1: X=0.54900000 Y=0.25000000 Z=0.01000000
MULT= 1 ISPLIT= 0
La NPT= 781 R0=0.00001000 RMT= 2.2500 Z: 57.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 2: X=0.95100000 Y=0.75000000 Z=0.51000000
MULT= 1 ISPLIT= 0
La NPT= 781 R0=0.00001000 RMT= 2.2500 Z: 57.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 3: X=0.45100000 Y=0.75000000 Z=0.99000000
MULT= 1 ISPLIT= 0
La NPT= 781 R0=0.00001000 RMT= 2.2500 Z: 57.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 4: X=0.04900000 Y=0.25000000 Z=0.49000000
MULT= 1 ISPLIT= 0
La NPT= 781 R0=0.00001000 RMT= 2.2500 Z: 57.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 5: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 0
Mn1 NPT= 781 R0=0.00005000 RMT= 1.8400 Z: 25.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 6: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 0
Mn2 NPT= 781 R0=0.00005000 RMT= 1.8400 Z: 25.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 7: X=0.00000000 Y=0.50000000 Z=0.00000000
MULT= 1 ISPLIT= 0
Mn3 NPT= 781 R0=0.00005000 RMT= 1.8400 Z: 25.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 8: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 0
Mn4 NPT= 781 R0=0.00005000 RMT= 1.8400 Z: 25.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 9: X=0.98600000 Y=0.25000000 Z=0.93000000
MULT= 1 ISPLIT= 0
O 1 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 10: X=0.51400000 Y=0.75000000 Z=0.43000000
MULT= 1 ISPLIT= 0
O 1 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 11: X=0.01400000 Y=0.75000000 Z=0.07000000
MULT= 1 ISPLIT= 0
O 1 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 12: X=0.51400000 Y=0.25000000 Z=0.43000000
MULT= 1 ISPLIT= 0
O 1 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 13: X=0.30900000 Y=0.03900000 Z=0.22400000
MULT= 1 ISPLIT= 0
O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 14: X=0.69100000 Y=0.96100000 Z=0.77600000
MULT= 1 ISPLIT= 0
O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 15: X=0.19100000 Y=0.96100000 Z=0.72400000
MULT= 1 ISPLIT= 0
O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 16: X=0.80900000 Y=0.03900000 Z=0.27600000
MULT= 1 ISPLIT= 0
O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 17: X=0.69100000 Y=0.53900000 Z=0.77600000
MULT= 1 ISPLIT= 0
O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 18: X=0.30900000 Y=0.46100000 Z=0.22400000
MULT= 1 ISPLIT= 0
O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 19: X=0.80900000 Y=0.46100000 Z=0.27600000
MULT= 1 ISPLIT= 0
O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000
ATOM 20: X=0.19100000 Y=0.53900000 Z=0.72400000
MULT= 1 ISPLIT= 0
O 2 NPT= 781 R0=0.00010000 RMT= 1.6300 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
----------------------------------------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20070429/be3257c6/attachment.html
More information about the Wien
mailing list