[Wien] fail to reproduce xspec and band in Ef for TiC

[Ching-Tarng Liang]

Dear Wien2k-users,

I am running wien version, wien2k_08.1(Release 14/12/2007), on a HP-server
with Xeon 5160 with Debian 4.0 (64 bits), fortran compiler
l_fc_p_10.0.023_intel64.tar.gz( free evaluation),
C++ compiler l_cc_p_10.0.023_intel64.tar.gz( free evaluation) and math
libraries l_mkl_p_9.0.018.tg( intel free evaluation). I compile as follows:

current:FOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML

current:FPOPT:-FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML

current:LDFLAGS:$(FOPT) -L/home/thhsieh/intel/mkl/9.0/lib/em64t  -lpthread

current:DPARALLEL:'-DParallel'

current:R_LIBS:-lmkl_lapack -lmkl_em64t -lguide -lpthread

current:RP_LIBS:-L /usr/local/SCALAPACK -L /usr/local/BLACS/LIB -lpblas

  -lredist -ltools -lscalapack -lfblacs -lblacs -lmpi

I want to reproduce the X-ray spectra and band structure for TiC

in figure 3.14 and figure 3.15 in the user's guide, respectively.

I am running this TiC( TiC.struct) according to the user's guide as an
input file.

I fail to reproduce X-ray spectra for TiC in high energies(12-14 eV)
and band structure for TiC with wrong fermi energy and wrong bands.
(Please see the attach files)

There are not the same problems in the mailing-list.

Any suggestions are welcome!

Thanks in advance!



Ching-Tarng Liang



Research Center for Applied Sciences Academia Sinica
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