Dear all The program mentioned below is for heating and quenching of cooling, i have some question regarding this, please tell me what mistake am i doing.
1This system doesn't quench and show higher temperature at the end,say initial temp is 1600K and, End temperature is around 6000K, when is using 'reduced-T' ,and around 2500K when berendsen is used, except these two, if i use any different way i.e rescaling etc. then system would not be converge, *why?* 2.If i choose deltaT and nraise less than 400 and 20 respectively then system doesn't converge ???? Thanks in advance &control calculation='md' restart_mode='from_scratch', prefix = 'Si' pseudo_dir = '/home/metal/Desktop/espresso-5.0.2/pseudo', outdir='./', dt=10, nstep=500, disk_io='high' / &system ibrav= 1, celldm(1)=10.18, nat= 8, ntyp= 1, ecutwfc = 35.0, 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 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 Anik shrivastava Senior Research Fellow Naval Materials Research Lab,DRDO Mumbai-400085 India -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140611/d30b249b/attachment.html