<div dir="ltr"><div><div>Dear Wien2k users,<br><br></div>I have recently upgraded Wien2k from version 14.2 to 16.1.<br><br></div>After the upgrade I have tried to run a calculation on wurtzite ZnO structure but got the following error during init_lapw.<br><br><pre>[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<br><br><br></pre><pre>The struct file I used was as follows.<br><br>ZnO <br>H LATTICE,NONEQUIV.ATOMS: 2 186_P63mc <br>MODE OF CALC=RELA unit=bohr <br> 6.140476 6.140476 9.833757 90.000000 90.000000120.000000 <br>ATOM -1: X=0.33333333 Y=0.66666667 Z=0.00000000<br> MULT= 2 ISPLIT= 4<br> -1: X=0.66666666 Y=0.33333333 Z=0.50000000<br>Zn NPT= 781 R0=0.00005000 RMT= 1.9300 Z: 30.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br>ATOM -2: X=0.33333333 Y=0.66666667 Z=0.38200000<br> MULT= 2 ISPLIT= 4<br> -2: X=0.66666666 Y=0.33333333 Z=0.88200000<br>O NPT= 781 R0=0.00010000 RMT= 1.6600 Z: 8.000 <br>LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000<br> 0.0000000 1.0000000 0.0000000<br> 0.0000000 0.0000000 1.0000000<br> 12 NUMBER OF SYMMETRY OPERATIONS<br>-1 1 0-0.00000001<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 1<br>-1 1 0-0.00000001<br> 0 1 0-0.00000000<br> 0 0 1 0.00000000<br> 2<br> 0-1 0 0.00000000<br>-1 0 0 0.00000000<br> 0 0 1 0.00000000<br> 3<br> 0-1 0 0.00000000<br> 1-1 0 0.00000001<br> 0 0 1 0.00000000<br> 4<br> 1 0 0 0.00000000<br> 0 1 0 0.00000000<br> 0 0 1 0.00000000<br> 5<br> 1 0 0 0.00000000<br> 1-1 0 0.00000001<br> 0 0 1 0.00000000<br> 6<br> 0 1 0-0.00000001<br>-1 1 0-0.00000001<br> 0 0 1 0.50000000<br> 7<br>-1 0 0-0.00000001<br>-1 1 0-0.00000001<br> 0 0 1 0.50000000<br> 8<br> 0 1 0-0.00000001<br> 1 0 0-0.00000000<br> 0 0 1 0.50000000<br> 9<br> 1-1 0 0.00000000<br> 0-1 0 0.00000000<br> 0 0 1 0.50000000<br> 10<br>-1 0 0-0.00000001<br> 0-1 0 0.00000000<br> 0 0 1 0.50000000<br> 11<br> 1-1 0 0.00000000<br> 1 0 0 0.00000000<br> 0 0 1 0.50000000<br> 12<br></pre><pre><br></pre><pre>I have tried the calculation before the upgrade as well but at that time this error did not occur.<br></pre><pre>Any help on why and how to solve this problem would be appreciated. Thank you very much.<br><br></pre><pre>Yours Sincerely,<br></pre><pre>Yong Woo Kim <br></pre></div>