[Pw_forum] electron_phonon="interpolated" with trans=.false. fails
Alaska Subedi
asubedi at gmail.com
Sun Jun 17 16:36:52 CEST 2012
Dear All,
I would like to calculate to phonon calculations on a coarser gird and
then do electron-phonon calculation on a finer grid. However, this
does not seem to be possible anymore in version 5.0. The program
crashes in the elphon subroutine while calling davcio_drho.
Any pointer to fix this error would be greatly appreciated. I have
attached my input files below.
Thanks,
Alaska
$ cat Pt-ep1.scf.in
&control
calculation = 'scf'
restart_mode='from_scratch',
prefix='Pt',
tprnfor = .true.,
tstress =.true.,
pseudo_dir = './pseudo/',
outdir='./tmp/'
/
&system
ibrav= 2, celldm(1) =7.42, nat= 1, ntyp= 1,
lspinorb=.true.,
noncolin=.true.,
starting_magnetization=0.0,
occupations='smearing',
degauss=0.02,
smearing='mp',
ecutwfc =30.0,
ecutrho =250.0,
la2f = .true.
/
&electrons
mixing_beta = 0.7,
conv_thr = 1.0d-8
/
ATOMIC_SPECIES
Pt 0.0 Pt.rel-pz-n-rrkjus.UPF
ATOMIC_POSITIONS
Pt 0.0000000 0.00000000 0.0
K_POINTS AUTOMATIC
4 4 4 0 0 0
$ cat Pt-ep1.ph.in
phonons of Pt
&inputph
amass(1)=195.078,
prefix='Pt',
fildvscf='dvscf'
outdir='./tmp'
fildyn='ptdyn',
tr2_ph=1.0d-16,
/
1.0 0.0 0.0
$ cat Pt-ep1.ep.in
phonons of Pt
&inputph
amass(1)=195.078,
prefix='Pt',
fildvscf='dvscf'
outdir='./tmp'
fildyn='ptdyn',
tr2_ph=1.0d-16,
trans=.false.
electron_phonon='interpolated'
/
1.0 0.0 0.0
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