[Pw_forum] gamma phonon calculation error using phcg.x
Bramha Pandey
pandey.bramha at gmail.com
Thu Sep 13 16:54:18 CEST 2012
Dear Users and Developers
I was tried to calculate the phonon at gamma by phcg.x program. But it was
giving the error::::
%%%%%%%%%%%%%%%%%%%%%%
from cg_readin : error # 1
double grid not implemented
%%%%%%%%%%%%%%%%%%%%%%%%
stopping ...
when i was running with ph.x same error was occurred. I am using
espresso-4.3.2 version and the scf.in and Ph.in file are given bellow :
lit.scf.in
&control
calculation = 'scf'
restart_mode='from_scratch',
pseudo_dir = '/',
outdir=''
prefix = 'litG' ,
tprnfor = .true. ,
tstress = .true.,
/
&SYSTEM
ibrav = 7,
celldm(1) = 12.03,
celldm(3) = 1.95,
nat = 8,
ntyp = 3,
ecutwfc =95,
ecutrho = 550 ,
/
&ELECTRONS
conv_thr = 1.0d-9 ,
mixing_beta = 0.7 ,
/
&IONS
ion_dynamics = 'bfgs' ,
/
ATOMIC_SPECIES
Li 6.94100 Li.pz-n-vbc.UPF
In 114.82000 In.pz-bhs.UPF
Te 127.60000 Te.pz-bhs.UPF
ATOMIC_POSITIONS alat
Li 0.000000000 0.000000000 0.000000000 0 0 0
Li 0.500000000 0.000000000 0.500000000 0 0 0
In -0.000000000 0.500000000 0.500000000 0 0 0
In 0.500000000 0.500000000 0.000000000 0 0 0
Te 0.249557073 0.250000000 0.250000000 1 0 0
Te 0.247556589 0.750000000 0.750000000 1 0 0
Te 0.750000000 0.254391217 0.750000000 0 1 0
Te 0.750000000 0.743348455 0.250000000 0 1 0
K_POINTS gamma
Phcg.in
&INPUTPH
outdir = '/home/bramha/tmp/' ,
prefix = 'litG' ,
fildyn = '/home/bramha/lit/dyn' ,
recover = .true.,
trans = .true.,
epsil = .true.,
amass(1) = 6.94100,
amass(2) = 114.82000,
amass(3) = 127.60000,
asr=.true.,
raman = .true.,
deltatau = 0.01,
nderiv = 2,
tr2_ph = 1.0d-14 ,
/
0 0 0
Any suggestions are appreciated regarding this error.
--
Thanks and Regards
Bramha Prasad Pandey
Ph.D Student Indian School of Mines(ISM)
Dhanbad, INDIA.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20120913/d7486e4c/attachment.html>
More information about the users
mailing list