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-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von Prakash Govindaraj [pg8...@srmist.edu.in] Gesendet: Donnerstag, 7. November 2019 17:56 An: wien@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 Sent from Mail<https://go.microsoft.com/fwlink/?LinkId=550986> for Windows 10 _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html