See:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17212.html
On 8/2/2018 9:04 AM, Ramsewak Kashyap wrote:
I have update wien2k 18.2 and running the TiC example. Calculation
giving this error
next is setrmt
next is nn
STOP NN ENDS
specify nn-bondlength factor: (usually=2) [and optionally dlimit, dstmax
(about 1.d-5, 20)]
DSTMAX: 20.000000000000000
iix,iiy,iiz 5 5 5 42.213744999999996
42.213744999999996 42.213744999999996
NAMED ATOM: Ti1 Z changed to IATNR+999 to determine equivalency
NAMED ATOM: C 1 Z changed to IATNR+999 to determine equivalency
ATOM 1 Ti1 ATOM 2 C 1
RMT( 1)=2.19000 AND RMT( 2)=1.79000
SUMS TO 3.98000 LT. NN-DIST= 4.22137
ATOM 2 C 1 ATOM 1 Ti1
RMT( 2)=1.79000 AND RMT( 1)=2.19000
SUMS TO 3.98000 LT. NN-DIST= 4.22137
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
next is sgroup
> sgroup (20:33:41) 0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
Names of point group: m-3m 4/m -3 2/m Oh
Names of point group: m-3m 4/m -3 2/m Oh
Number and name of space group: 225 (F m -3 m)
next is symmery
> symmetry (20:33:41) SPACE GROUP CONTAINS INVERSION
0.000u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
next is lstart
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 (20:33:41)
inputfiles prepared
next is kgen
STOP KGEN ENDS
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 1.289 1.289 1.289 10.000 10.000
10.000
47 k-points generated, ndiv= 10 10 10
next is dstart
> dstart -p (20:33:42) running dstart in single mode
dstart: error while loading shared libraries: libopenblas.so.0: cannot open
shared object file: No such file or directory
0.004u 0.000s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/ram/WIEN2k/dstartpara dstart.def failed
n stop error n
--
Ramsewak Kashyap
Saha Institute of Nuclear Physics
9473811023
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