[Wien] Strange discontinuity for GGA calculations
Natalie Holzwarth
natalie at wfu.edu
Tue Sep 7 04:58:06 CEST 2010
Dear Wien2k mailing list,
For many years, we have been using the wien2k code as a standard for
comparing our PAW calculations. Recently, we noticed some difficulties
particularly with GGA calculations. The attached example is for Sc in an
fcc structure using what we think are well converged parameters
(RMT*KMAX=9, GMAX=14, 16x16x16 kpoints). We calculate the total energy
versus lattice constant both for lda and gga varying RMT to make sure that
there is no sensitivity to the linear LAPW/APW parameters. RMT = 2.0,
1.6, and 1.5 for lda/gga, lda1/gga1, and lda2/gga2, respectively. The
binding energy curves are identical for the 3 lda calculations. But for
the gga calculations, there seems to be a very strange discontinuity at
the lattice constant of 9.0 which is very sensitive to the choice of RMT.
The Sc.in1 file that we used for gga is attached and was obtained from
running lstart. Of course I will be very embarrassed if there is a typo
in our files, but we have not been able to discover it for several days.
Any advice will be very much appreciated. Thanks, kindly,
Natalie Holzwarth
N. A. W. Holzwarth email: natalie at wfu.edu
Department of Physics www: http://www.wfu.edu/~natalie
Wake Forest University voice: 336-758-5510
Winston-Salem, NC 27109-7507 fax: 336-758-6142
U. S. A.
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WFFIL EF=0.47339 (WFFIL, WFPRI, ENFIL, SUPWF)
9.00 12 6 (R-MT*K-MAX; MAX L IN WF, V-NMT
0.30 5 0 (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
0 0.30 0.000 CONT 1
0 -3.70 0.001 STOP 1
1 -2.17 0.002 CONT 1
1 0.30 0.000 CONT 1
2 0.30 0.005 CONT 1
K-VECTORS FROM UNIT:4 -12.9 2.5 27 emin/emax/nband
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Sc
F LATTICE,NONEQUIV.ATOMS: 1225_Fm-3m
MODE OF CALC=NREL unit=bohr
9.00000 9.00000 9.00000 90.00000 90.00000 90.00000
ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 2
Sc NPT= 781 R0=0.00005000 RMT= 1.5000 Z: 21.0
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 0-1 0.00000000
0-1 0 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 0-1 0.00000000
0-1 0 0.00000000
4
0 1 0 0.00000000
-1 0 0 0.00000000
0 0-1 0.00000000
5
0 0 1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
6
0 1 0 0.00000000
1 0 0 0.00000000
0 0-1 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 0 1 0.00000000
0-1 0 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 0 1 0.00000000
0-1 0 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 0-1 0.00000000
-1 0 0 0.00000000
0-1 0 0.00000000
15
0 0-1 0.00000000
1 0 0 0.00000000
0-1 0 0.00000000
16
1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 0.00000000
17
-1 0 0 0.00000000
0 1 0 0.00000000
0 0-1 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
0-1 0 0.00000000
0 0-1 0.00000000
-1 0 0 0.00000000
21
0 0-1 0.00000000
0-1 0 0.00000000
-1 0 0 0.00000000
22
0-1 0 0.00000000
0 0-1 0.00000000
1 0 0 0.00000000
23
0 0-1 0.00000000
0-1 0 0.00000000
1 0 0 0.00000000
24
0 0 1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
25
0 1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
26
0 0 1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
27
0 1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
28
1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
29
-1 0 0 0.00000000
0 0-1 0.00000000
0 1 0 0.00000000
30
1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
31
-1 0 0 0.00000000
0-1 0 0.00000000
0 0 1 0.00000000
32
0 0 1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
33
0 0 1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
34
0 1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
35
0 1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
36
0 0-1 0.00000000
0 1 0 0.00000000
-1 0 0 0.00000000
37
0-1 0 0.00000000
0 0 1 0.00000000
-1 0 0 0.00000000
38
0 0-1 0.00000000
0 1 0 0.00000000
1 0 0 0.00000000
39
0-1 0 0.00000000
0 0 1 0.00000000
1 0 0 0.00000000
40
0 0-1 0.00000000
-1 0 0 0.00000000
0 1 0 0.00000000
41
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
42
0 0-1 0.00000000
1 0 0 0.00000000
0 1 0 0.00000000
43
0-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.00000000
44
1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
45
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
46
-1 0 0 0.00000000
0 0 1 0.00000000
0 1 0 0.00000000
47
-1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
48
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