[QE-users] thermo_pw

[Shiferaw Gadisa]

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 <poojavyas1251995 at 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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