[QE-users] Error in ph.x calculation
Satyasiban Dash ph19d005
ph19d005 at smail.iitm.ac.in
Thu Jun 17 19:42:03 CEST 2021
Dear members,
I have been trying to calculate phonon spectra using qe-6.7 .Although I am
able to calculate scf , I am facing a namelist error in case of ph.x .
Please point out what's going wrong
scf file
&CONTROL
calculation = 'scf'
etot_conv_thr = 4.0000000000d-05
forc_conv_thr = 1.0000000000d-04
outdir = './'
prefix = 'zn'
pseudo_dir = './'
tprnfor = .true.
tstress = .true.
verbosity = 'low'
/
&SYSTEM
degauss = 7.3498618000d-03
ecutrho = 400
ecutwfc = 50
ibrav = 0
nat = 4
nosym = .false.
ntyp = 2
occupations = 'smearing'
smearing = 'cold'
/
&ELECTRONS
conv_thr = 8.0000000000d-10
electron_maxstep = 80
mixing_beta = 4.0000000000d-01
/
ATOMIC_SPECIES
O 15.9994 O.pbe-n-kjpaw_psl.0.1.UPF
Zn 65.38 Zn_pbe_v1.uspp.F.UPF
ATOMIC_POSITIONS crystal
Zn 0.3333333333 0.6666666667 0.0005480000
Zn 0.6666666667 0.3333333333 0.5005480000
O 0.3333333333 0.6666666667 0.3797620000
O 0.6666666667 0.3333333333 0.8797620000
K_POINTS automatic
8 8 6 0 0 0
CELL_PARAMETERS angstrom
3.2891020487 0.0000000000 0.0000000000
-1.6445510243 2.8484459298 0.0000000000
0.0000000000 0.0000000000 5.3068210000
ph file
&inputph
prefix= 'zn'
outdir = './'
amass(1)= 65.38
amass(2)= 15.9994
fildyn= 'zn.dyn'
ldisp= .true.
tr2_ph= 1.0d-14
fildvscf ='zndv'
electron_phonon ='simple'
nq1= 4
nq2= 4
nq3= 2
/
output
Error in routine read_namelists (1):
bad line in namelist &inputph: "/" (error could be in the previous line)
Thank You.
Satyasiban Dash
Research Scholar
Dept. of Physics
IIT Madras
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