[QE-users] thermo_pw
Pooja Vyas
poojavyas1251995 at gmail.com
Wed Feb 19 08:52:13 CET 2020
Dear users,
I want to calculate phonon dos for different lattice constants at different
temperatures using thermo_pw module of QE. Following is my input:
&input_thermo
what='mur_lc_t',
lmurn=TRUE
nq1_d=128, nq2_d=128, nq3_d=128
ngeo=7
step_ngeo=0.5
tmin=1
tmax=800
deltat=3.
/
&control
calculation = 'scf',
prefix = '${a}'
verbosity= 'high'
tstress= .true.
tprnfor= .true.
outdir = '/home/user/thermo/'
pseudo_dir = '/home/user/thermo/pseudo/'
/
&system
ibrav = 2,
celldm(1) = $a,
nat = 2,
ntyp = 2,
ecutwfc = 100,
/
&electrons
mixing_beta = 0.7
/
ATOMIC_SPECIES
Ca 40.078 Ca.pbe-nsp-van.UPF
O 15.999 O.pbe-van_ak.UPF
ATOMIC_POSITIONS
Ca 0.0 0.0 0.0
O 0.50 0.50 0.50
K_POINTS (automatic)
$NK $NK $NK 1 1 1
---
ciao
&inputph
tr2_ph=1.0d-12,
prefix='${a}',
fildyn='${a}.dyn',
ldisp=.TRUE.
fildyn='${a}.dyn',
nq1=4, nq2=4, nq3=4,
/
&input
fildyn='${a}.dyn',
zasr='simple',
flfrc='${a}.fc'
/
All this blocks are placed in a single input file. But when I try to run, I
face the following error:
./thermo_control: line 1: syntax error near unexpected token `&'
./thermo_control: line 1: `&input_thermo'
Can anyone explain, what is the issue and how do I solve it.
Thanks and regards.
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