You structure is very, very wrong -- you have Li-O distances of 0.8 Angstroms.
This may not explain everything, but correcting this is important. I very strongly suggest using a viewer to look at the atomic structure you have input, it avoids many problems. On Mon, Jun 29, 2015 at 12:16 PM, Raffi Kazjian <raffi.kazj...@cern.ch> wrote: > Hello, > > I am running WIEN versions 13 & 14.2 on a machine of type amd64 on Debian, > ifort, mkl. The purpose of my calculations is to get the EFGs. I am running > the case LiNbO3.struct (see attachment) using default settings except for > the rkmax which is changed from 7.0 to 5.5 and k-points 1000, and using > w2web. > > The program stops at the x dstart with the following error: > > starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015 > -------- .machine0 : processors > running dstart in single mode > forrtl: severe (24): end-of-file during read, unit 81, file > /home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp > Image PC Routine Line Source > dstart 00000000004B310E Unknown Unknown Unknown > dstart 00000000004B1BA6 Unknown Unknown Unknown > dstart 0000000000467E92 Unknown Unknown Unknown > dstart 000000000042F95C Unknown Unknown Unknown > dstart 000000000042EE7C Unknown Unknown Unknown > dstart 0000000000444504 Unknown Unknown Unknown > dstart 0000000000410813 init_ 132 init.F > dstart 000000000040F3D7 MAIN__ 15 dstart.F > dstart 00000000004038DC Unknown Unknown Unknown > libc.so.6 00002AABB654AEAD Unknown Unknown Unknown > dstart 00000000004037B9 Unknown Unknown Unknown > 0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w > error: command /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def failed > > > I have already looked through the mailing list and tried copying to a new > directory, but the error was still there. I also tried deleting the inst > file and then init_lapw but that didn't make any difference. Can you please > help me figure out a way to solve this problem? > > Best regards, > Raffi Kazjian > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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