Please read the user's guide in thermo_pw/Doc. You can modify every
quantity
that controls the temperature range: see tmin, tmax, deltat, ntemp in
thermo_control.
Andrea
On 2020-03-03 07:12, Shiferaw Gadisa wrote:
Dear,
In themo_pw.x input
the range of temp tmin=1 tmax=800 , works by default.
but, if you want to add temp. in the input file use
NTEMP = (by changing its number)
Shiferaw,
On Wed, Feb 19, 2020 at 7:53 AM Pooja Vyas
<poojavyas1251...@gmail.com> wrote:
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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users mailing list users@lists.quantum-espresso.org
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Links:
------
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_______________________________________________
Quantum ESPRESSO is supported by MaX
(www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
https://lists.quantum-espresso.org/mailman/listinfo/users
--
Andrea Dal Corso Tel. 0039-040-3787428
SISSA, Via Bonomea 265 Fax. 0039-040-3787249
I-34136 Trieste (Italy) e-mail: dalco...@sissa.it
_______________________________________________
Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso)
users mailing list users@lists.quantum-espresso.org
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