A thought, try via a direct linux shell doing init_lapw >From the sounds of it there is something structurally wrong with your OS, computer, Wien2k installation -- or w2web. The slightly boring (?) but simple shell script may give you a better idea.
On Thu, Jul 10, 2014 at 10:53 AM, Nathaniel Lowell <nl...@cornell.edu> wrote: > Dear WIEN2k team/users, > > > > I am running the w2web interface of WIEN2k, version 13.1, on > an ASUS desktop computer. The specifics are: > > > > Scientific Linux > > Release 6.4 (Carbon) > > Kernel Linux 2.6.32-431.1.2.el6.x86_64 > > GNOME 2.28.2 > > > > I’m assisting in research of the synthesis of semi-conducting > nano-particles for CHESS at Cornell. My ultimate goal with WIEN2k is to > produce X-ray absorption spectra for three crystals; Roxbyite, Djurleite, > and Low-Chalcocite. > > > > My immediate problem is that I cannot get past the “Initialize > Calculation” step for TiC (which is the example with instructions given in > the WIEN2k_13.1 User’s Guide). After making the basic Struct file as > instructed, I follow the instructions exactly as they are listed for the > “initialize calculation”. > > > > Everything goes well at first, but I begin to get suspicious > when I get to “check TiC.in2_st”. I see this file: > > > > “TOT (TOT,FOR,QTL,EFG,FERMI) > > -12.00 16.00 0.50 0.05 1 EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave > > TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval) > > 0 0 4 0 4 4 6 0 6 4 > > 0 0 4 0 4 4 6 0 6 4 > > 12.00 GMAX > > NOFILE FILE/NOFILE write recprlist” > > > > I click “initlapw” and proceed to the next step, “Prepare > input files”. It then reads “in0, in1, in2, inc and inm files generated”. > > > > I then click “x kgen”, and specify 1000 k-points (as > instructed) and execute. The message I receive is: > > > > “Segmentation fault > > 0.000u 0.001s 0:00.00 0.0% 0+0k 0+0io 0pf+0w > > error: command /nfs/chess/sw/WIEN2k/WIEN2k_13-ifort/kgen kgen.def > failed” > > > > Finally, I try to “view klist” and I receive a “System Error > Can’t read file….” > > > > I’ve tried changing the number of kpoints (although not > instructed). I’ve also tried initializing calculations for all three of my > Crystals but encounter the same problems at the same exact locations. > > > > Does anyone have any suggestions or advice? > > > > Thank you, > > Nathaniel Lowell > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu 1-847-491-3996 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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