Dear Wien2k users,
the following problem occurs only for version 21.1 while the SCF cycle
converges in 16 steps using version 14.2; I'm trying to converge the total
energy of FeRh in antiferromagnetic phase (so as to compare it to the
ferromagnetic one later) and I'm using the attached .struct and .inst
files. The first cycle runs without any trouble, and at the end of the
second one, mixer complains "error during read, unit 33" which is the
.broyd2001 file. The file mixer.error says... well, "Error in MIXER". The
same happens if I take the converged density from version 14 and try to
continue converging (say with stricter criteria) in the new version.
I know that between versions 14 and 21 (or today), mixer was
substantially improved but was not able to figure out what was going
wrong now. Other systems run just fine on my installation and any advice
would be appreciated!
Best regards,
KV
--- x ---
dr. Karel Vyborny
Fyzikalni ustav AV CR, v.v.i.
Cukrovarnicka 10
Praha 6, CZ-16253
tel: +420220318459
FeRh
F LATTICE,NONEQUIV.ATOMS: 3 225 Fm-3m
MODE OF CALC=RELA unit=bohr
11.272220 11.272220 11.272220 90.000000 90.000000 90.000000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Fe1 NPT= 781 R0=0.00005000 RMT= 2.43 Z: 26.0
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
Fe2 NPT= 781 R0=0.00005000 RMT= 2.43 Z: 26.0
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= 2 ISPLIT= 2
3: X=0.25000000 Y=0.25000000 Z=0.75000000
Rh1 NPT= 781 R0=0.00001000 RMT= 2.43 Z: 45.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
48 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
1
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
2
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
3
1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
4
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
6
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
7
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
8
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
9
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
10
0 1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
11
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
12
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
13
0-1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
14
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
15
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
16
1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
17
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
18
-1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
19
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
20
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
21
0 0 1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
22
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
24
-1 0 0 0.00000000
0-1 0 0.00000000
0 0-1 0.00000000
25
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
26
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
27
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
28
0 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
29
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
30
0 0 1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
31
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
32
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
33
0 1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
34
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
35
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
36
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
37
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
38
0-1 0 0.00000000
1 0 0 0.00000000
0 0-1 0.00000000
39
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
40
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
41
1 0 0 0.00000000
0 0-1 0.00000000
0-1 0 0.00000000
42
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
43
-1 0 0 0.00000000
0 0 1 0.00000000
0-1 0 0.00000000
44
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
45
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
46
0 0 1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
47
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
48
Fe
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,2.5 N
3,-3,0.0 N
4,-1,1.0 N
4,-1,0.5 N
Fe
Ar 3
3, 2,2.0 N
3, 2,2.0 N
3,-3,0.0 N
3,-3,2.5 N
4,-1,0.5 N
4,-1,1.0 N
Rh
Kr 3
4, 2,2.0 N
4, 2,2.0 N
4,-3,1.5 N
4,-3,1.5 N
5,-1,1.0 N
5,-1,1.0 N
****
**** END of input (instgen_lapw)
_______________________________________________
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:
http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
