[Wien] dstart error in init_lapw
Yong Woo Kim
ywk1234 at gmail.com
Fri Feb 24 07:58:54 CET 2017
Dear Wien2k users,
I have recently upgraded Wien2k from version 14.2 to 16.1.
After the upgrade I have tried to run a calculation on wurtzite ZnO
structure but got the following error during init_lapw.
[1m next is setrmt (B [m
[1m next is nn (B [m
STOP NN ENDS
specify nn-bondlength factor: (usually=2) [and optionally dlimit,
dstmax (about 1.d-5, 20)]
DSTMAX: 20.000000000000000
iix,iiy,iiz 4 4 3 24.561903999999998
24.561903999999998 29.501271000000003
ATOM 1 Zn ATOM 2 O
RMT( 1)=1.93000 AND RMT( 2)=1.66000
SUMS TO 3.59000 LT. NN-DIST= 3.73028
ATOM 2 O ATOM 1 Zn
RMT( 2)=1.66000 AND RMT( 1)=1.93000
SUMS TO 3.59000 LT. NN-DIST= 3.73028
0.0u 0.0s 0:00.00 0.0% 0+0k 2176+56io 9pf+0w
[1m next is sgroup (B [m
> sgroup (11:26:29) 0.0u 0.0s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
Names of point group: 3m1 3m1 C3v
Names of point group: 3m1 3m1 C3v
Number and name of space group: 186 (P 63 m c)
[1m next is symmery (B [m
> symmetry (11:26:29) 0.0u 0.0s 0:00.00 0.0% 0+0k 208+40io 1pf+0w
[1m next is lstart (B [m
SELECT XCPOT:
recommended: PBE [(13) GGA of Perdew-Burke-Ernzerhof 96]
LDA [( 5)]
WC [(11) GGA of Wu-Cohen 2006]
PBESOL [(19) GGA of Perdew etal. 2008]
SELECT ENERGY to separate core and valence states:
recommended: -6.0 Ry (check how much core charge leaks out of MT-sphere)
ALTERNATIVELY: specify charge localization (between 0.97 and 1.0) to
select core state
Note: The following floating-point exceptions are signalling:
IEEE_UNDERFLOW_FLAG IEEE_DENORMAL
STOP LSTART ENDS
> inputfiles prepared (11:26:29)
[1m inputfiles prepared (B [m
[1m next is kgen (B [m
STOP KGEN ENDS
12 symmetry operations without inversion
inversion added (non-spinpolarized non-so calculation)
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 1.182 1.182 0.639 12.274
12.274 6.638
76 k-points generated, ndiv= 12 12 6
[1m next is dstart (B [m
> dstart -p (11:26:29) running dstart in single mode
STOP DSTART - Error
** dstart crashed!
cat: No match.
0.0u 0.0s 0:00.01 0.0% 0+0k 2096+48io 5pf+0w
error: command /home/yw/Downloads/WIEN2K/dstartpara -c dstart.def failed
[1m n stop error n (B [m
The struct file I used was as follows.
ZnO
H LATTICE,NONEQUIV.ATOMS: 2 186_P63mc
MODE OF CALC=RELA unit=bohr
6.140476 6.140476 9.833757 90.000000 90.000000120.000000
ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000
MULT= 2 ISPLIT= 4
-1: X=0.66666666 Y=0.33333333 Z=0.50000000
Zn NPT= 781 R0=0.00005000 RMT= 1.9300 Z: 30.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.38200000
MULT= 2 ISPLIT= 4
-2: X=0.66666666 Y=0.33333333 Z=0.88200000
O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.000
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 NUMBER OF SYMMETRY OPERATIONS
-1 1 0-0.00000001
-1 0 0 0.00000000
0 0 1 0.00000000
1
-1 1 0-0.00000001
0 1 0-0.00000000
0 0 1 0.00000000
2
0-1 0 0.00000000
-1 0 0 0.00000000
0 0 1 0.00000000
3
0-1 0 0.00000000
1-1 0 0.00000001
0 0 1 0.00000000
4
1 0 0 0.00000000
0 1 0 0.00000000
0 0 1 0.00000000
5
1 0 0 0.00000000
1-1 0 0.00000001
0 0 1 0.00000000
6
0 1 0-0.00000001
-1 1 0-0.00000001
0 0 1 0.50000000
7
-1 0 0-0.00000001
-1 1 0-0.00000001
0 0 1 0.50000000
8
0 1 0-0.00000001
1 0 0-0.00000000
0 0 1 0.50000000
9
1-1 0 0.00000000
0-1 0 0.00000000
0 0 1 0.50000000
10
-1 0 0-0.00000001
0-1 0 0.00000000
0 0 1 0.50000000
11
1-1 0 0.00000000
1 0 0 0.00000000
0 0 1 0.50000000
12
I have tried the calculation before the upgrade as well but at that
time this error did not occur.
Any help on why and how to solve this problem would be appreciated.
Thank you very much.
Yours Sincerely,
Yong Woo Kim
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