[Pw_forum] phonon calculation for silicon
mohnish pandey
mohnish.iitk at gmail.com
Tue Mar 30 06:47:31 CEST 2010
Dear QE users,
I am trying to do the example 2(phonon dispersion
relation) but I am getting some error. I am pasting my input and output file
below. Please tell me where I am going wrong.
Thanks a lot in advance.
MOHNISH
*INPUT FOR SCF CALCULATION*
&control
calculation='scf',
restart_mode='restart',
prefix='si'
pseudo_dir = '/home/rajpala/Desktop/phonon',
outdir='/home/rajpala/Desktop/phonon'
/
&system
ibrav = 2, celldm(1) =10.20, nat= 2, ntyp= 1,
ecutwfc = 30.0
/
&electrons
mixing_beta = 0.7
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Si 28.086 SiPBE-rrkj.UPF
ATOMIC_POSITIONS
Si 0.00 0.00 0.00
Si 0.25 0.25 0.25
K_POINTS (automatic)
6 6 6 0 0 0
*INPUT FOR PH.X *
&INPUTPH
amass(1)=28.086
outdir='/home/rajpala/Desktop/phonon'
prefix='si'
tr2_ph=1.0d-14
fildyn='si.dynG
epsil=.true.
/
0.0 0.0 0.0
*OUTPUT*
Program PHONON v.4.1.1 starts ...
Today is 29Mar2010 at 11:24:23
Parallel version (MPI)
Number of processors in use: 1
Ultrasoft (Vanderbilt) Pseudopotentials
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from phq_readin : error # 1
reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
p0_16851: p4_error: : 0
--
Mohnish Pandey
Y6927262,4th Year dual degree student,
Department of Chemical Engineering,
IIT KANPUR
09235721300
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