You're right, it does take a lot of time...for me it took about 3-5 days per k-point. Make sure that you are using the crystal symmetry...that saves time. I'm just curious...if you know the atomic displacements, why do you need to run a basic principles calculation? If you want to only calculate a few modes, I believe it is possible to limit the number of modes that are calculated. I've not done this, but I remember seeing this on either the input of the nscf phonon calculation or the phonon calculation itself using the pwgui interface. There's a field where you can specify the number of modes. You might want to play around with this. Otherwise, the only other solution if you don't want to wait, is to find yourself a faster computer.
Eric >From: "Ezad Shojaee" <ezadshojaee at hotmail.com> >Reply-To: pw_forum at pwscf.org >To: pw_forum at pwscf.org >Subject: [Pw_forum] about example06 >Date: Tue, 04 Jul 2006 10:59:26 +0000 > >hi Eric >thanks for your time.i wanted to know that shouldn't we specify the >displacements of atoms in the input file? ( for example ,if i want to >calculate some special modes ) in my case, i have a base with 6 atoms, i >had run a phonon calculation & it takes a lot of time ! >thanx again > >_________________________________________________________________ >Express yourself instantly with MSN Messenger! Download today it's FREE! >http://messenger.msn.click-url.com/go/onm00200471ave/direct/01/ > >_______________________________________________ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum
