[Pw_forum] posting for gamma phonon
Hoonkyung Lee
hkiee3 at snu.ac.kr
Thu Jul 17 03:28:34 CEST 2008
When I am calculating gamma phonon,
error message is as follows
Program PHONON v.3.2.3 starts ...
Today is 16Jul2008 at 18:14: 3
Parallel version (MPI)
Number of processors in use: 2
R & G space division: proc/pool = 2
Ultrasoft (Vanderbilt) Pseudopotentials
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from phq_readin : error # 1
reading inputph namelist
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
What is the problem?
I have tried many times as inputph changes,
I can not succeed.
Please help me out!!!
Input files are as follows
#This is relaxing PW file
&control
prefix='H2'
calculation='relax'
restart_mode='from_scratch'
pseudo_dir='$PSEUDO'
outdir='./OUT'
nstep=130
/
&system
ibrav= 0, celldm(1) =1.889726878, nat=2, ntyp=1, nspin=1
ecutwfc=35, occupations='smearing', degauss=0.0007353,
starting_magnetization(1)=0.001
/
&electrons
electron_maxstep=250
mixing_mode = 'plain'
mixing_beta = 0.01
conv_thr = 1.0e-6
/
&ions
/
ATOMIC_SPECIES
H 1.008 H.pbe-van_bm.UPF
ATOMIC_POSITIONS {angstrom}
H 0.0 0.0 0.0
H 0.75 0.0 0.0
K_POINTS {automatic}
1 1 1 0 0 0
CELL_PARAMETERS { cubic }
11.00000 0.00000 0.00000
0.00000 10.00000 0.00000
0.00000 0.00000 10.00000
#This is gamma phonon file
&inputph
tr2_ph=1.0d-14,
prefix='H2',
epsil=.true.,
amass(1)=1.008,
outdir='$OUT/',
fildyn='H2.dynG',
/
0.0 0.0 0.0
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