Dear wien2k admin,
I am getting Error while during initialize calc. in wien2k16.
How to resolve it myself. Please help me.
Thank you.
STDOUT
[1m next is setrmt (B[m
[1m next is nn (B[m
Note: The following floating-point exceptions are signalling:
IEEE_DIVIDE_BY_ZERO
STOP NN ENDS
please specify nn-bondlength factor: (usually=2)
blebleble
B 1 RELA
jatom= 1
ATOM 1 Fe ATOM 1 Fe
RMT( 1)=0.00000 AND RMT( 1)=0.00000
SUMS TO 0.00000 LT. NN-DIST= 4.66109
0.001u 0.001s 0:00.00 0.0% 0+0k 0+24io 0pf+0w
[1m next is sgroup (B[m
> sgroup (22:01:55) 0.001u 0.000s 0:00.00 0.0% 0+0k 0+8io 0pf+0w
Names of point group: m-3m 4/m -3 2/m Oh
Number and name of space group: 229 (I m -3 m)
[1m next is symmery (B[m
> symmetry (22:01:55) SPACE GROUP CONTAINS INVERSION
0.001u 0.002s 0:00.00 0.0% 0+0k 0+80io 0pf+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
Atomic configuration for atom: Fe Z= 26.00
LSTART ENDS
ERROR !!! nstop,iter,tets,test 28 1 9.999999939225290E-009
You have to change your atomic configuration in Iron.inst
> inputfiles prepared (22:01:55)
[1m inputfiles prepared (B[m
[1m next is kgen (B[m
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
length of reciprocal lattice vectors: 1.651 1.651 1.651 7.937
7.937 7.937
Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift)
20 k-points generated, ndiv= 7 7 7
KGEN ENDS
[1m next is dstart (B[m
> dstart -p (22:01:55) running dstart in single mode
forrtl: severe (24): end-of-file during read, unit 81, file
/opt/home/kathirvel/WIEN2k/Iron/Iron.rsp
Image PC Routine Line
Source
dstart 000000000041DDA6 Unknown Unknown Unknown
dstart 0000000000442D47 Unknown Unknown Unknown
dstart 000000000040B439 init_ 136 init.F
dstart 00000000004099BA MAIN__ 18 dstart.F
dstart 000000000040335E Unknown Unknown Unknown
libc-2.17.so 00002B463081BB35 __libc_start_main Unknown Unknown
dstart 0000000000403269 Unknown Unknown Unknown
0.014u 0.009s 0:00.02 50.0% 0+0k 0+24io 0pf+0w
error: command /opt/home/kathirvel/wien2k16/dstartpara dstart.def failed
[1m \n stop error \n (B[m
With regards
Prakash g
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