[Wien] WIEN2k Help

[Peter Blaha]

a) Check TiC.struct  directly.  Do you see the 48 symmetry operations at the  bottom ?

b) check $WIENROOT/SRC_kgen/compile.msg.  Any error ? Did the compilation work out ?

c) did you run userconfig_lapw and set all "limits" to infinity ?



Am 10.07.2014 17:53, schrieb Nathaniel Lowell:
> 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
>
>
>
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
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