[QE-users] Problem in ph.x and epw.x (Wrong classes for C_3v) -
Gopalan, Sanjay
Sanjay.Gopalan at utdallas.edu
Mon Jun 10 17:33:09 CEST 2019
Dear all,
I have been trying to calculate el-ph coupling constant for monolayer MoTe2 using QE and EPW.
While calculating the phonon energies using ph.x I get error as
task # 3
from divide_class : error # 1
Wrong classes for C_3v
But when I add the tag search_sym=.FALSE. as directed in this https://lists.quantum-espresso.org/pipermail/users/2017-August/039055.html, I am able to calculate the phonon energies.
But, when I try to calculate el-ph coupling constant using EPW, I get the same error. Is there any way to switch off symmetry in EPW or other ways to overcome this error in ph.x?
My scf input file
&CONTROL
calculation='scf',
outdir='./',
prefix='calc',
pseudo_dir='./',
verbosity='low',
wf_collect= .true.
/
&SYSTEM
ibrav=0,
nat= 3, ntyp= 2, nbnd= 27,
ecutwfc = 60, ecutrho=240,
occupations = 'fixed'
/
&ELECTRONS
conv_thr=1d-9,
mixing_beta=0.7d0,
/
ATOMIC_SPECIES
Mo 95.96 Mo_ONCV_PBE_sr.upf
Te 127.6 Te_ONCV_PBE_sr.upf
ATOMIC_POSITIONS (crystal)
Mo 0.333333015000d0 0.333333015000d0 0.154510160000d0
Te 0.666666985000d0 0.666666985000d0 0.226882756000d0
Te 0.666666985000d0 0.666666985000d0 0.082149790000d0
K_POINTS {automatic}
12 12 1 0 0 0
CELL_PARAMETERS (angstrom)
1.779701562000d0 3.082533129000d0 0.000000000000d0
-1.779701562000d0 3.082533129000d0 0.000000000000d0
0.000000000000d0 0.000000000000d0 25.000000000000d0
and ph.x input file
MoTe2_phonon
&inputph
recover=.true.,
tr2_ph=1.0d-16,
prefix='calc',
fildvscf='dvscf',
amass(1)=95.960d0
amass(2)=127.60d0
outdir='./',
ldisp=.true.,
nq1=6,nq2=6,nq3=1,
fildyn='calc.dyn',
search_sym=.FALSE.
/
Thank you
Sanjay Gopalan
Research Assistant
University of Texas at Dallas
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