[Pw_forum] phonon calculation
premlata pandit
lataprem29 at gmail.com
Thu Sep 11 13:41:16 CEST 2008
respected sir ,
i calculating phonon for Na2S, in parallel process, the input files are
na2s.scf.in
&CONTROL
calculation = 'scf' ,
restart_mode = 'from_scratch' ,
outdir = './OUT',
pseudo_dir = '/root/bipul/espresso-4.0.1/pseudo/Na2S',
prefix = 'Na2S',
etot_conv_thr = 1.0d-5 ,
forc_conv_thr = 1.0d-4 ,
tstress = .true. ,
tprnfor = .true. ,
dt = 80
/
&SYSTEM
ibrav = 2,
celldm(1) = 12.41600,
nat = 3,
ntyp = 2 ,
ecutwfc = 28,
ecutrho = 600,
occupations = 'smearing' , smearing = 'methfessel-paxton',
degauss = 0.01
/
&ELECTRONS
mixing_beta = 0.5 ,
conv_thr = 1.0d-8
diagonalization = 'david' ,
/
&IONS
/
ATOMIC_SPECIES
S 32.066 S.pw91-van_ak.UPF
Na 22.988 Na.pw91-sp-van_ak.UPF
ATOMIC_POSITIONS (crystal)
S 0.0 0.0 0.0
Na 0.25 0.25 0.25
Na 0.75 0.75 0.75
K_POINTS automatic
8 8 8 1 1 1
and na2S.ph.in <http://na2s.ph.in/>
phonons of Na2S
&inputph
tr2_ph=1.0d-12,
alpha_mix(1)=0.7,
prefix='Na2S',
! fildvscf='na2sdv',
amass(1)=32.066,
amass(2)=22.988,
outdir='./OUT',
fildyn='na2s.dyn',
! elph=.true.,
! trans=.true.,
ldisp=.true.
nq1=4, nq2=4, nq3=4
/
first ,i run mpd & command then we run na2s.scf.in file with mpirun -np 2
/root/bipul/parallel/esspresso-cvs/bin/pw.x command
this file will be run
but when i run na2s.ph.in file with this command , it show error
from read_namelists : error # 1
reading namelist control
sir , i check all things but, i can not find where is mistake
any one suggest me where is mistake
thank you sir
--
Premlata Pandit
Ph.d. student,
Barkatullah university,
Bhopal 462026,
MP, India
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