[Wien] "Bad Header Error" after SCF cycle in TiC and NaCl problems

[Krisna Swaroop Sharma]

   Dear Wien Users
We are using Wien2k10.1 version of the Wien software. We have tried to run
TiC and NaCl problems. In case of TiC we noticed that we are able generate
TiC.struct and Initialize calc successfully. but when we run SCF cycle some
times (only one time so far) it converges and we obtain charge density
plots, density of states, x-ray spectra and band structure plots, but often
(other than one successful attempt) the SCF cycle either terminated after a
few cycles and some times after 11 to 14 cycles and on the screen we get
"BAD HEADER ERROR" and even on the top right hand  corner "error" is
reflected. Though desired convergence (i.e., 0.0001 in energy or charge is
seen to be achieved from the TiC.day file).  On running an application in
such a case "error in lapw1" is seen on the screen when we edit TiC.scf1 and
TiC.scf2. On checking lapw1_error file a message found is "selection of k
points at 4th line terminated". We took 1000 points in xkgen and the points
selected by us for band structure with xcrysden were the same as given in
the manual Fig. 3.12.
For NaCl we get "BAD HEADER ERROR" every time though the SCF cycle converges
to desired accuracy (0.0001) in energy or charge..
We are using "RED HAT" Linux on a computer with processor INTEL P4. We have
installed WINDOWS on one hard disc and LINUX with WIEN2K10 on the other hard
disc due to the disc space problem. As Such only one works at a time. That
is why we are not able to attach the copy of the error message.
We are unable to resolve the problem as to whether it is a system problem
or  the problem with the software WIEN2K10 or some problem in our execution
(Though we are exactly  following the guidelines of the WIEN2K Manual) or
any other problem.. If any body can provide us help, it will be greatly
appreciated.
K.S Sharma
The IIS University
<kssrajindia at yahoo.co.in>
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