From owner-nwchem-users@emsl.pnl.gov Tue Oct 25 18:26:22 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 j9Q1QMWH023695 for ; Tue, 25 Oct 2005 18:26:22 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id j9Q1QMUp023694 for nwchem-users-outgoing-0915; Tue, 25 Oct 2005 18:26:22 -0700 (PDT) Date: Tue, 25 Oct 2005 18:26:19 -0700 From: "Bylaska, Eric J" Subject: RE: [NWCHEM] PSPW, PBC To: Nate Schultz , nwchem-users@emsl.pnl.gov Message-id: MIME-version: 1.0 X-MIMEOLE: Produced By Microsoft Exchange V6.5.7226.0 Content-type: text/plain; charset=us-ascii Thread-Topic: [NWCHEM] PSPW, PBC Thread-Index: AcXU7nJW0z/OeMgBQPGTiE9r/33RxgE3bp6g Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 26 Oct 2005 01:26:20.0659 (UTC) FILETIME=[4525D430:01C5D9CC] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id j9Q1QLWH023691 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Nate, You didn't enter an FCC cell. I'll try and get you some proper inputs by tomorrow. Eric -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Nate Schultz Sent: Wednesday, October 19, 2005 1:44 PM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] PSPW, PBC Greetings, I'm using periodic boundary conditions in NWChem for the first time and am getting some spurious results with a few "warm-up systems" that I'm trying. I ultimately am aiming to compute the properties of molecules absorbed to the 111-face of FCC metals, but am trying to simply compute the energy/lattice constant for FCC Aluminum as a first step. My Al-Al bond distance is off by roughly 0.5 Angstrom and the cohesive energy is over bound by 3 eVs. I clearly have a mistake in the input files, but have labored over them for awhile and can't seem to find what I've done wrong. I would greatly appreciate any help on this or advice for computing 111 surfaces. Thank you, Nate Crystal: geometry units au system crystal lat_a 7.58430233 lat_b 7.58430233 lat_c 7.58430233 alpha 60.0d0 beta 60.0d0 gamma 60.0d0 end Al 0. 0. 0. Al 0.5 0.5 0. Al 0. 0.5 0.5 Al 0.5 0. 0.5 end pspw PSP_GENERATOR pseudopotential_filename: Al.psp element: Al charge: 13.0 mass_number: 27.0 solver_type: pauli pseudopotential_type: troullier-martins exchange_type: pbe96 correlation_type: pbe96 atomic_filling: 3 2 1 s 2.0 2 s 2.0 2 p 6.0 3 s 2.0 3 p 1.0 cutoff: 3 s 1.9 p 2.3 d 2.3 END XC PBE96 unrestricted end set nwpw:psi_nolattice .true. task pspw -end of file- Atom: geometry units au Al 0.00000 0.00000 0.00000 end pspw PSP_GENERATOR .... END v_wavefunction_initializer unrestricted up_filling: 3 down_filling: 2 END simulation_cell units angstroms boundary_conditions aperiodic SC 30.0 end xc pbe96 unrestricted mult 2 end set nwpw:psi_nolattice .true. task pspw