Sir,
I am trying one most common example TiC in newly installed wien2k
code. and getting following 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 40.893689999999992
40.893689999999992 40.893689999999992
ATOM 1 Ti ATOM 2 C
RMT( 1)=2.12000 AND RMT( 2)=1.74000
SUMS TO 3.86000 LT. NN-DIST= 4.08937
ATOM 2 C ATOM 1 Ti
RMT( 2)=1.74000 AND RMT( 1)=2.12000
SUMS TO 3.86000 LT. NN-DIST= 4.08937
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
next is sgroup
> sgroup (16:23:21) 0.0u 0.0s 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 (16:23:21) Note: The following floating-point exceptions are
> signalling: IEEE_DENORMAL
0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
next is lstart
2 Atoms found: Ti C
generate atomic configuration for atom 1 : Ti
generate atomic configuration for atom 2 : C
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 (16:23:21)
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: 1.331 1.331 1.331 10.000
10.000 10.000
47 k-points generated, ndiv= 10 10 10
next is dstart
> dstart -p (16:23:21) running dstart in single mode
--
Ram
Kashyap
Saha Institute of Nuclear Physics
9473811023
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