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 <[email protected]> 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) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
