why did you continue after the program told you: You have to change your atomic configuration in NiO_new.inst
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-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von sikander Azam [sikander.physi...@gmail.com] Gesendet: Montag, 20. Juli 2015 10:46 An: Wien@zeus.theochem.tuwien.ac.at Betreff: [Wien] (no subject) Dear Wien2K user I am facing the following problem in the initialization please help me. Thanks in advance regards sikander -6.0 LSTART ENDS 0.043u 0.014s 0:05.41 0.9% 0+0k 0+120io 0pf+0w ERROR !!! nstop, iter, tets, test 362 1 9.999999974752427E-007 nstop, iter, tets, test 362 1 9.999999974752427E-007 nstop, iter, tets, test 362 1 9.999999974752427E-007 nstop, iter, tets, test 362 1 9.999999974752427E-007 You have to change your atomic configuration in NiO_new.inst -----> continue with kgen or edit the NiO_new.inst file and rerun lstart (c/e) c -----> in NiO_new.in1_st select RKmax ( usually 5.0 - 9.0 ) -----> in NiO_new.in2_st select LM's, GMAX and Fermi-Energy method > inputfiles prepared (10:34:19) > inputfiles for lapw1c/2c prepared, no inversion present > (10:34:19) > kgen (10:34:19) 1 symmetry operations without inversion inversion added (non-spinpolarized non-so calculation) NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) 20 length of reciprocal lattice vectors: 1.319 1.319 1.319 2.714 2.714 2.714 Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 1 4 k-points generated, ndiv= 2 2 2 KGEN ENDS 0.000u 0.008s 0:07.88 0.0% 0+0k 24+32io 2pf+0w -----> check in NiO_new.klist number of generated K-points -----> continue with dstart or execute kgen again or exit (c/e/x) c > dstart -c -p (10:34:32) running dstart in single mode forrtl: severe (24): end-of-file during read, unit 81, file /data/khanw/4-22-15/NiO/new/NiO/new1/NiO_new/NiO_new.rsp Image PC Routine Line Source dstart 0000000000457385 Unknown Unknown Unknown dstart 000000000040FBBE init_ 132 init.F dstart 000000000040E921 MAIN__ 15 dstart.F dstart 0000000000403A36 Unknown Unknown Unknown libc.so.6 000000395661ECDD Unknown Unknown Unknown dstart 0000000000403929 Unknown Unknown Unknown 0.023u 0.037s 0:00.06 83.3% 0+0k 0+24io 0pf+0w error: command /home/khanw/wien2k_13_comp/dstartpara -c dstart.def failed stop error _______________________________________________ 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