[Wien] wien2phon
hiromasa kaibe
h-kaibe at dd.em-net.ne.jp
Sat Mar 3 04:22:37 CET 2007
Dear Sharat and Georg
I am trying to set up wien2package. Your communications on September
2005 are helpful for me, then am following to Sharat's procedure on Si
test case.
WIEN2POSCAR seems to be well done. POSCAR was generated as attached.
Using INPHON as described by Sharat on 26 Sep. 2005, running "phon" gave
me "DISP" as attached too.
Then, SPOSCAR was copied to POSCAR, W2K scf finished. Makedisp.pl also
generated the folders CASE_00 to CASE_23. Each folder has CASE_??.struct
and .job files. Finally, extract.pl supplys FORCE but context looks
strange as attached, too.
My system is ifort 8 + mkl 7 on Fedora 3. W2K version is ver.7.
No output like DOS are obtained. Could you give me any advice ?
Many thanks in advance,
Hiromasa
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# symmetryze force constant matrix
# LSYMM=.FALSE.
NTI = 1
# generate superlattice
LSUPER = .T.
NDIM = 1 1 1
# number of ions types and masses
NTYPES = 8
MASS = 28.0855 28.0855 28.0855 28.0855 28.0855 28.0855 28.0855 28.0855
USETHIS = .T. .T. .T. .T. .T. .T. .T. .T.
# free energy calculation
LFREE = .TRUE.
TEMPERATURE = 1000
# q points section
LRECIP = .T.
ND = 4; NPOINTS = 50
QI = 0.5 0.5 0.0 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.5
QF = 0.0 0.0 0.0 0.5 0.0 0.0 0.5 0.0 0.5 0.0 0.0 0.0
# density of states
LGAMMA = .TRUE.
QA = 12; QB = 12; QC = 12
DOSIN = 0; DOSEND = 25; DOSSTEP = 0.1; DOSSMEAR = 0.4
# write force constant matrix
# LFORCEOUT = .T.
# verbosity
IPRINT = 2
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Silicon
-160.046
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0.000000 0.000000 5.429358
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0.1250000 0.6250000 0.1250000
0.3750000 0.8750000 0.8750000
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