[Wien] help

[Fecher, Gerhard]

your RMT is wrong:
     RMT( 1)=0.00000 AND RMT( 1)=0.00000

please provide youre structure file.

Mabe it is a good idea that you go step by step through the initialisation using W2Web starting from the structure generator. Be sure to perform all (!) needed steps.
(Use a fresh, empty directory !)

Ciao
Gerhard

DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy:
"I think the problem, to be quite honest with you,
is that you have never actually known what the question is."

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
and
Max Planck Institute for Chemical Physics of Solids
01187 Dresden
________________________________________
Von: Wien [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von Prakash Govindaraj [pg8889 at srmist.edu.in]
Gesendet: Donnerstag, 7. November 2019 17:56
An: wien at zeus.theochem.tuwien.ac.at
Betreff: [Wien] help

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<http://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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