Dear Forum, How can I get average atomic positions at at given pressure and temperature with vc-relax QE-cpmd?
I set the following control model: &control calculation = 'vc-cp' , prefix = 'SiO2' , restart_mode = 'restart', nstep = 2000 , iprint = 1 , isave = 1 , dt = 5.0 , ndr = 54 , ndw = 54 , tstress = .TRUE. , tprnfor = .TRUE. , saverho = .TRUE. , disk_io = 'high' , But it print atomic position information in output file every 10 steps. I hope it print c information every 1 step. and then I can make average position by matlab. I am not sure about this method good or not. Could any one give comment? Thank you WANG Riping 2011.3.4 -- ****************************************************************************** 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), 1215(Inst) E-mail: wang.riping.81 at gmail.com ****************************************************************************** -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110304/a50e804b/attachment.htm