From owner-nwchem-users@emsl.pnl.gov Wed Dec 7 06:01:43 2005 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.12.10/8.12.10) with ESMTP id jB7E1gR8018043 for ; Wed, 7 Dec 2005 06:01:42 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id jB7E1gmW018042 for nwchem-users-outgoing-0915; Wed, 7 Dec 2005 06:01:42 -0800 (PST) Date: Wed, 07 Dec 2005 15:01:37 +0100 (CET) From: Kuba Kaminski Subject: [NWCHEM] BAND calculations and geometry X-X-Sender: qba@mml To: nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 Content-type: TEXT/PLAIN; charset=US-ASCII Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear NWChem Users, I have got couple of questions regarding pspw/band modules. First of all, does anybody maintain this piece of code? There was couple of posts send recently (including my mail) concerning problems with band calculations, but there was no answer. I am a little bit confused about this situation. The second question is a question send by me some time ago, which can be found in mailing list archives under this link: http://www.emsl.pnl.gov/docs/nwchem/nwchem-support/2005/11/0015._NWCHEM_problem_with_surface_keyword The third question: I am using aperiodic boundary conditions in band calculations. My system, 6 silicon supercells placed on each other along z-axis, in input is given in cartesian coordinates. I also enter the correct values for width and high of molecule with lattice vectors within "system crystal" block. When BAND module starts, the "initial position of ions" are printed. What does those positions stand for? Are they the actual coordinates of atoms, which should correspond to those from the input file, or it is some sort of grid on which calculations will be performed? I am wondering about this, because in my case, those positions are completely different from atom coordinates taken from my input. The similar situation is in band gradient calculations. Ion positions printed in this case differs from those in input. I thought that it may be because of specifying aperiodic boundary conditions, but simple test with silicon unit cell in periodic boundaries revealed the same problem. I am using NWChem 4.6. The fourth question: What are the references for PSPW and BAND modules? Regards, Kuba Kaminski and Robert Gora -------------------------------------------------------------------------------- Kuba Kaminski email: qba@mml.ch.pwr.wroc.pl --------------------------------------------------------------------------------