[Wien] WIEN2k Help

[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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