[QE-users] thermo_pw

[Andrea Dal Corso]

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
> <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.
>> _______________________________________________
>> Quantum ESPRESSO is supported by MaX
>> (www.max-centre.eu/quantum-espresso [1])
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
> 
> 
> Links:
> ------
> [1] http://www.max-centre.eu/quantum-espresso
> _______________________________________________
> Quantum ESPRESSO is supported by MaX 
> (www.max-centre.eu/quantum-espresso)
> users mailing list users at lists.quantum-espresso.org
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-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it