In data 03 giugno 2009 alle ore 09:30:11, Bipul Rakshit <bipulrr at gmail.com> ha scritto: > So I want to calculate the phonon properties of LaSb at BCT structure at > 10GPa. So can anybody tell me what I have to put in my input file to put > a pressure of 10GPa so that I can get all +ve frequencies at BCT structure?
You can specify a target pressure in variable-cell relaxation (look for the "press" keyword in the &cell namelist). You can have the stress/pressure printed in a normal scf calculation setting tstress=.true. in the control namelist, regards > > regards > -- Lorenzo Paulatto SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 skype: paulatz www: http://people.sissa.it/~paulatto/ *** save italian brains *** http://saveitalianbrains.wordpress.com/ ---------------------------------------------------------------- SISSA Webmail https://webmail.sissa.it/ Powered by SquirrelMail http://www.squirrelmail.org/
