For vc-md, only ion_temperature = 'rescaling' is implemented... , and with tempw = use tolp= and nraise= to control temprature tolerance ,
On Fri, Oct 12, 2012 at 4:26 AM, Riping Wang <wang.riping.81 at gmail.com>wrote: > Dear Forum, > > It try to heat vc-md calculations. > But I can not reach the target temperature. > When I set tempw = 100 , it will stable at about 38K > When I set tempw=1000, it will stable at about 400K. > I pasted part of my input bellow. > Any one have some idea? > > Thank you very much. > > ''' > &control > calculation = 'vc-md' , > prefix = 'alpo4-10' , > restart_mode = 'from_scratch' , > nstep = 30000 , > /iprint = 1 , > dt = 20 , > / > &ions > pot_extrapolation='second-order' > wfc_extrapolation='second-order' > ion_temperature = 'berendsen' , > tempw = 100 , > / > &cell > cell_dynamics = 'pr' , > press = 0 , > ''' > > WANG Riping > 2012.10.12 > > -- > > ****************************************************************************** > WANG Riping > Ph.D student, > Institute for Study of the Earth's Interior,Okayama University, > 827 Yamada, Misasa, Tottori-ken 682-0193, Japan > Tel: +81-858-43-3739(Office), +81-858-43-1215(Inst) > E-mail: wang.riping.81 at gmail.com > > ****************************************************************************** > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20121012/4028ef1a/attachment.html
