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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130219/61ef6bf1/attachment.html