[Wien] problem with afminput
Stefaan Cottenier
Stefaan.Cottenier at fys.kuleuven.ac.be
Mon Oct 25 13:47:52 CEST 2004
Dear all,
I meet a problem while initializing an AFM calculation. Following the
instructions in the UG, I make a supercell that can accomodate the AF order,
make a suitable case.inst (all AF moments properly flipped, all other
moments zero) and supply a case.struct_supergroup file. During init_lapw,
there is an error in afminput :
case.struct_supergroup present
The super and subgroups are TRANSLATIONENGLEICH
Found a symmetry operation:
0 -1 0 0.00000
1 0 0 0.00000
0 0 1 0.00000
FORTRAN STOP rrot not found
At the bottom of case.outputafminput, it can be seen that an error occurs
already when dealing with the first atom :
FILE OPENED SUCCESSFULLY: AF130.outputafminput
FILE OPENED SUCCESSFULLY: AF130.inclmcopy_st
FILE OPENED SUCCESSFULLY: AF130.clmup
FILE OPENED SUCCESSFULLY: AF130.clmdn
FILE OPENED SUCCESSFULLY: AF130.struct
FILE OPENED SUCCESSFULLY: AF130.struct_supergr
NUMBER OF ATOMS: 7
NUMBER OF LM IN ATOM 1 IN UNIT 16 : 16
L= 0 M= 0 0.182095409849E+01
L= 1 M= 0 0.102960241483E-02
L= 2 M= 0 0.214855422509E-02
(...
... snip ...
...)
L= 5 M= 0 0.218635645851E-02
L= 5 M= 2 -0.138998222672E-05
L= 5 M= 4 -0.180644922161E-03
L= 6 M= 0 0.139423566083E-02
L= 6 M= 2 0.568569905625E-05
L= 6 M= 4 -0.203740006496E-03
L= 6 M= 6 0.339569985033E-05
0.85250 0.50000 0.50000 0.14750 0.00000 0.00000
0.85250 0.50000 0.50000 0.85250 0.00000 0.00000
0.85250 0.00000 0.50000 0.14750 0.00000 0.50000
0.85250 0.00000 0.50000 0.85250 0.00000 0.50000
0.85250 0.00000 0.50000 0.00000 0.00000 0.00000
0.85250 0.50000 0.50000 0.00000 0.00000 0.50000
0.85250 0.75000 0.50000 0.00000 0.00000 0.75000
0.85250 0.25000 0.50000 0.00000 0.00000 0.75000
0.85250 0.25000 0.50000 0.00000 0.00000 0.25000
0.85250 0.75000 0.50000 0.00000 0.00000 0.25000
0.85250 0.50000 0.50000 0.33988 0.00000 0.00000
0.85250 0.50000 0.50000 0.66012 0.00000 0.00000
0.85250 0.00000 0.50000 0.33988 0.00000 0.50000
0.85250 0.00000 0.50000 0.66012 0.00000 0.50000
equivalent position not found 0.500000000000000 0.147500000000000
0.00000000000000D+000 0.852500000000000 0.500000000000000
0.00000000000000D+000
As a result, case.inclmcopy is empty.
I can reproduce some of the examples given in
$WIENROOT/SRC_afminput/afminput_test without error, hence my version of the
code is OK.
The case.struct, case.inst and case.struct_supergroup files are given below.
Can someone point out what I'm doing wrong?
Thanks,
Stefaan
---------------------------------------------------
case.struct
---------------------------------------------------
CXY LATTICE,NONEQUIV.ATOMS: 7 65 Cmmm
MODE OF CALC=RELA unit=ang
11.615495 24.365270 11.615495 90.000000 90.000000 90.000000
ATOM -1: X=0.50000000 Y=0.14750000 Z=0.00000000
MULT= 2 ISPLIT= 8 0+0io 150pf+0w
-1: X=0.50000000 Y=0.85250000 Z=0.00000000
Sr1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 38.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000-Fang/vol130/AF130
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -2: X=0.00000000 Y=0.14750000 Z=0.50000000
MULT= 2 ISPLIT= 8TIONENGLEICH
-2: X=0.00000000 Y=0.85250000 Z=0.50000000
Sr2 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 38.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8utafminput
Ru1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 44.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000, 0
0.0000000 1.0000000 0.0000000, 0
0.0000000 0.0000000 1.0000000, 0
ATOM -4: X=0.50000000 Y=0.00000000 Z=0.50000000d', 0
MULT= 1 ISPLIT= 8 'formatted', 0
Ru2 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 44.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.75000000 Y=0.00000000 Z=0.75000000
MULT= 4 ISPLIT= 8
-5: X=0.25000000 Y=0.00000000 Z=0.75000000
-5: X=0.25000000 Y=0.00000000 Z=0.25000000
-5: X=0.75000000 Y=0.00000000 Z=0.25000000
O 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -6: X=0.50000000 Y=0.33988000 Z=0.00000000
MULT= 2 ISPLIT= 8
-6: X=0.50000000 Y=0.66012000 Z=0.00000000
O 2 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
ATOM -7: X=0.00000000 Y=0.33988000 Z=0.50000000
MULT= 2 ISPLIT= 8
-7: X=0.00000000 Y=0.66012000 Z=0.50000000
O 3 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
1.0000000 0.0000000 0.0000000
8 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
0-1 0 0.0000000
0 0 1 0.0000000
2
-1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
3
1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
4
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
5
1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
6
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
7
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
8
-------------------------------------------------
case.inst
-------------------------------------------------
Sr
Kr 1 5
5,-1,1.0 N
5,-1,1.0 N
Sr
Kr 1 5
5,-1,1.0 N
5,-1,1.0 N
Ru
Kr 3 5
4, 2,2.0 N
4, 2,2.0 N
4,-3,2.0 N
4,-3,1.0 N
5,-1,1.0 N
5,-1,0.0 N
Ru
Kr 3 5
4, 2,2.0 N
4, 2,2.0 N
4,-3,1.0 N
4,-3,2.0 N
5,-1,0.0 N
5,-1,1.0 N
O
He 3 5
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,1.0 N
2,-2,1.0 N
O
He 3 5
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,1.0 N
2,-2,1.0 N
O
He 3 5
2,-1,1.0 N
2,-1,1.0 N
2, 1,1.0 N
2, 1,1.0 N
2,-2,1.0 N
2,-2,1.0 N
****
**** END of input (instgen_lapw)
------------------------------------------------
case.struct_supergroup
------------------------------------------------
B LATTICE,NONEQUIV.ATOMS: 4 139 I4/mmm
RELA
8.213395 8.213395 24.365270 90.000000 90.000000 90.000000
ATOM -1: X=0.00000000 Y=0.00000000 Z=0.35250000
MULT= 2 ISPLIT=-2
-1: X=0.00000000 Y=0.00000000 Z=0.64750000
Sr1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 38.0
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= 1 ISPLIT=-2
Ru1 NPT= 781 R0=0.00010000 RMT= 1.9000 Z: 44.0
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=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-3: X=0.50000000 Y=0.00000000 Z=0.00000000
O 1 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.00000000 Y=0.00000000 Z=0.16012000
MULT= 2 ISPLIT=-2
-4: X=0.00000000 Y=0.00000000 Z=0.83988000
O 2 NPT= 781 R0=0.00010000 RMT= 1.6000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
16 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
0-1 0 0.0000000
0 0 1 0.0000000
2
0-1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
3
0 1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
4
-1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
5
1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
6
0 1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
7
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 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 1 0 0.0000000
0 0-1 0.0000000
10
0 1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
11
0-1 0 0.0000000
1 0 0 0.0000000
0 0-1 0.0000000
12
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
13
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
14
0-1 0 0.0000000
-1 0 0 0.0000000
0 0 1 0.0000000
15
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
16
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