[Pw_forum] q2r.x error
Li yan-ling
ylli at theory.issp.ac.cn
Fri Feb 29 06:27:33 CET 2008
Dear all users,
Thanks the answer. Now I want to know which program results in the
output data possessing the stars (**) in "a2Fq2r.5*" file. What is the
nature of this case?
I checked the input file, I think it's right. The input files is as
follows.
---------------------------------
### scf.fit.in ###
&control
calculation='scf'
restart_mode='from_scratch'
pseudo_dir = '../',
outdir='./tmp/'
prefix='ren'
/
&system
ibrav= 4, a = 2.7435, c = 5.7985,nat= 4, ntyp= 2,nbnd =32,
ecutwfc =32.0, ecutrho = 400.0,
occupations='smearing',smearing='methfessel-paxton',
degauss=0.03,la2F=.true.,
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.5
/
ATOMIC_SPECIES
Re 186.207 Re.pw91-n-van.UPF
N 14.0067 N.pw91-van_ak.UPF
ATOMIC_POSITIONS crystal
Re 0.00 0.00 0.00
Re 0.00 0.00 0.50
N 0.333333333 0.666666666 0.25
N 0.666666666 0.333333333 0.75
K_POINTS {automatic}
36 36 16 0 0 0
###scf.in####
&control
calculation='scf'
restart_mode='from_scratch'
pseudo_dir = '../',
outdir='./tmp/'
prefix='ren'
/
&system
ibrav= 4, a = 2.7435, c = 5.7985,nat= 4, ntyp= 2,nbnd=32,
ecutwfc =32.0,ecutrho = 400.0,
occupations='smearing',smearing='methfessel-paxton',
degauss=0.03,
/
&electrons
conv_thr = 1.0d-10
mixing_beta = 0.5
/
ATOMIC_SPECIES
Re 186.207 Re.pw91-n-van.UPF
N 14.0067 N.pw91-van_ak.UPF
ATOMIC_POSITIONS crystal
Re 0.00 0.00 0.00
Re 0.00 0.00 0.50
N 0.333333333 0.666666666 0.25
N 0.666666666 0.333333333 0.75
K_POINTS {automatic}
16 16 8 0 0 0
####ph.in####
Electron-phonon coefficients for ReN
&inputph
tr2_ph=1.0d-13,
prefix='ren',
fildvscf='rendv',
amass(1)=186.207,amass(2)=14.0067,
outdir='./tmp/',
fildyn='ren.dyn',
elph=.true.,
trans=.true.,
ldisp=.true.
nq1=4,nq2=4,nq3=2
/
#####q2r.in####
&input
zasr='simple',
fildyn='ren.dyn',
flfrc='ren442.fc',
la2F=.true.
/
---------------------------------------------
The system studied have the NiAs symmetry with the P63/mmc spacegroup.
If you can tell me the answer, it's my pleasure.
Thanks in advance.
Yanling Li.
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