[Pw_forum] phonon calculation of h2 molecule
Chaohao Hu
chaohao2002 at 163.com
Thu Aug 18 09:04:59 CEST 2005
Dear sir,
I want to calculate the zero point energy of H2 molecule using pw.x and ph.x. Although I modify my input file many times, the same error information always in the 'h2.phG.out'output file appears. Some contents in it are described as following:
===================================
Reading file h2.save ...
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_file : error # 1
problem reading file /home/hchfox/tmp0-1/h2.save
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
===================================
Here is a part of my input script file,
=================================================
&control
calculation='scf'
restart_mode='from_scratch'
prefix='h2'
pseudo_dir ='$PSEUDO_DIR/'
outdir='$TMP_DIR/'
/
&system
ibrav=1, celldm(1)=18.0, nat=2, ntyp=1,
ecutwfc = 24.0, ecutrho = 100.0
/
&electrons
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
H 1.0079 H.pw91-van_ak.UPF
ATOMIC_POSITITONS {crystal}
H 0.489400961 0.50000000 0.50000000
H 0.410590389 0.50000000 0.50000000
K_POINTS automatic
1 1 1 0 0 0
phonon of H2 at Gamma point
&inputph
tr2_ph=1.0d-12,
prefix='h2',
epsil=.true.,
amass(1)=1.0079,
outdir='$TMP_DIR/',
fildyn='h2.dynG'
/
0.0 0.0 0.0
=====================================================
Please help me analysis it.
Thanks in advance.
Best regards,
Chaohao
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