Dear pwscf users
I've been trying to do phonon calculations, for elemental and compound
semiconductors(Si, Ge, InP and SiC). Si and Ge both have exactly the same
structure and space group, so symmetry operations are also same. Below is the
self consistent input file, i'm using. In case of Si and Ge, the scf.out file
works with all the 48 symmetry operations but in case of Ge it rejects all the
inversion symmetry opertors. Also, for further calculations i'm using exactly
the procedure given in example07 directory.
Also, for InP, I used the same procedure, but i'm missing the splitting of
phonon spectra at higher frequency, as reported in publications. After going
through the forums, I got to know that I should use zasr=.true. and
epsil=.true. for calculations in InP, since it is a polar semiconductor. I
tried this and the phonon calculation job keeps on crashing. I don't understand
what should I do to solve this problem?
&control
calculation='scf'
restart_mode='from_scratch',
prefix='ge',
pseudo_dir = '/nfs/18/osu5465/espresso/espresso-3.2/pseudo/',
outdir='/nfs/18/osu5465/espresso/tmp/'
/
&system
ibrav= 2, celldm(1) =10.691, nat=2 , ntyp= 1,
ecutwfc =25.0,
occupations='smearing', smearing='methfessel-paxton', degauss=0.05,
/
&electrons
conv_thr = 1.0d-8
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ge 72.61 Ge.pz-bhs.UPF
ATOMIC_POSITIONS {crystal}
Ge 0.250000 0.250000 0.25000000
Ge 0.000000 0.000000 0.00000000
K_POINTS {automatic}
8 8 8 0 0 0
--
Ashutosh Kumar
Grad Student
The Ohio State University
-------------- next part --------------
An HTML attachment was scrubbed...
URL:
http://www.democritos.it/pipermail/pw_forum/attachments/20100331/67910328/attachment.htm
