[Pw_forum] heat and quench using BO MD

[dev pe]

Dear QE users
I am trying to model amorphous Si using heat-and-quench by BO molecular
dynamics (based on example3). My starting temperature is 1600K. But, In my
output file, after every step, I see a different instantaneous temperature
printed. Why is that so? Am I missing any input parameter? My input file is
as given below:

 &control
    calculation='md'
    restart_mode='from_scratch',
    prefix = 'Si'
    pseudo_dir = '/home/deva/espresso-5.0.1/pseudo/',
    outdir='./',
    dt=20,
    nstep=60,
    disk_io='high'
 /
 &system
    ibrav= 1, celldm(1)=10.18, nat=  8, ntyp= 1,
    ecutwfc = 20.0, nosym=.true.
 /
 &electrons
    conv_thr =  1.0d-8,
    mixing_beta = 0.7
 /
 &ions
    ion_dynamics='verlet'
    pot_extrapolation='second-order'
    wfc_extrapolation='second-order'
    ion_temperature='reduce-T'
    tempw=1600.D0
    delta_t=-400.D0
    nraise=20
 /
ATOMIC_SPECIES
 Si  28.086  Si.pz-vbc.UPF
ATOMIC_POSITIONS
 Si -0.123 -0.123 -0.123
 Si  0.377  0.377 -0.123
 Si  0.377 -0.123  0.377
 Si -0.123  0.377  0.377
 Si  0.123  0.123  0.123
 Si  0.623  0.623  0.123
 Si  0.623  0.123  0.623
 Si  0.123  0.623  0.623
K_POINTS {automatic}
 1 1 1 0 0 0

Thanks in advance
Devan
PhD student
UMD
College Park
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