Your second atom has RMT= 0.0200 must be a very very small atom seems youre structure file is wrong, you need to correct it
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 ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at]" im Auftrag von "Mamta Chauhan [mamta.chauha...@gmail.com] Gesendet: Dienstag, 29. Oktober 2013 10:54 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] help for dstart error Dear Sir, For convenience I am also pasting the data of dstart file here VN H LATTICE,NONEQUIV.ATOMS: 2187_P-6m2 MODE OF CALC=RELA unit=ang 5.196749 5.196749 5.007776 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 V NPT= 781 R0=0.00005000 RMT= 1.9600 Z: 23.0 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.33000000 Y=0.66000000 Z=0.50000000 MULT= 3 ISPLIT= 8 -2: X=0.33000000 Y=0.67000000 Z=0.50000000 -2: X=0.34000000 Y=0.67000000 Z=0.50000000 N NPT= 781 R0=0.00010000 RMT= 0.0200 Z: 7.0 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 12 NUMBER OF SYMMETRY OPERATIONS -1 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 1 -1 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 2 -1 1 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 3 -1 1 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 4 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 5 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 6 0-1 0 0.00000000 1-1 0 0.00000000 0 0-1 0.00000000 7 0-1 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 8 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 9 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 10 1 0 0 0.00000000 1-1 0 0.00000000 0 0-1 0.00000000 11 1 0 0 0.00000000 1-1 0 0.00000000 0 0 1 0.00000000 12 With thanks and regards. mamta On Tue, Oct 29, 2013 at 3:00 PM, Mamta Chauhan <mamta.chauha...@gmail.com<mailto:mamta.chauha...@gmail.com>> wrote: Dear Dr. Stefaan Thanks for your reply. Please find attached the struct file with this mail. The error I got is as follows: Commandline: x dstart -c -c Program input is: "" forrtl: severe (24): end-of-file during read, unit 81, file /home/gga/data/VNWC2/VNWC2.rsp Image PC Routine Line Source dstart 080C3F81 Unknown Unknown Unknown dstart 080C3505 Unknown Unknown Unknown dstart 0808C81E Unknown Unknown Unknown dstart 08068326 Unknown Unknown Unknown dstart 08067FC1 Unknown Unknown Unknown dstart 08073C14 Unknown Unknown Unknown dstart 080539C2 Unknown Unknown Unknown dstart 08052AD9 Unknown Unknown Unknown dstart 08049FC5 Unknown Unknown Unknown libc.so.6 0069FDE3 Unknown Unknown Unknown dstart 08049F01 Unknown Unknown Unknown 0.003u 0.000s 0:00.00 0.0% 0+0k 0+16io 0pf+0w error: command /home/gga/wien2k/dstart dstart.def failed Continue with Looking forward to Your kind reply. With thanks and regards. Mamta On Tue, Oct 29, 2013 at 1:34 PM, Stefaan Cottenier <stefaan.cotten...@ugent.be<mailto:stefaan.cotten...@ugent.be>> wrote: I want to run scf for WC-type structure having P-m62 space group for two atoms. I generated the structure file for this structure. But when I reached to x dstart switch I got dstart error. Please help and suggest me the solution for this problem. Including your case.struct will strongly increase your chances to get a useful reply. Stefaan _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto: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 _______________________________________________ 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