From owner-nwchem-users@emsl.pnl.gov Wed Feb 22 10:52:06 2006 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 k1MIq6JQ011406 for ; Wed, 22 Feb 2006 10:52:06 -0800 (PST) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.12.10/8.12.10/Submit) id k1MIq6gT011405 for nwchem-users-outgoing-0915; Wed, 22 Feb 2006 10:52:06 -0800 (PST) Date: Wed, 22 Feb 2006 10:51:55 -0800 From: "Bylaska, Eric J" Subject: RE: [NWCHEM] New NWPW features in NWChem 4.7 To: Tyler Grassman Cc: 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] New NWPW features in NWChem 4.7 Thread-Index: AcY3SBODg5O/8p0HT429ru6bNfXdkAAmLRew Content-class: urn:content-classes:message X-MS-Has-Attach: X-MS-TNEF-Correlator: X-OriginalArrivalTime: 22 Feb 2006 18:52:03.0748 (UTC) FILETIME=[1219AE40:01C637E1] Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by odyssey.emsl.pnl.gov id k1MIq5JQ011402 Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Tyler, Sorry I forgot to answer you previous email. I've attached an input deck that calculates the density of states and band-structure for silicon. Eric title "Silicon - FCC cell" start silicon2 memory 400 mb permanent_dir ./perm scratch_dir ./perm #**** Enter the geometry using fractional coordinates **** geometry nocenter noautosym noautoz print system crystal lat_a 3.840d0 lat_b 3.840d0 lat_c 3.840d0 alpha 60.0d0 beta 60.0d0 gamma 60.0d0 end Si 0.00000d0 0.00000d0 0.00000d0 Si 0.25000d0 0.25000d0 0.25000d0 end #energy minimization nwpw monkhorst-pack 3 3 3 energy_cutoff 50.0 wavefunction_cutoff 25.0 ewald_ncut 8 ewald_rcut 3.0 lmbfgs end set nwpw:lcao_skip .true. #task pspw energy task band energy # Density of states calculation # DOS located in silicon2.dos nwpw dos-grid 6 6 6 end set nwpw:excited_ne 12 0 task band dos #set up brillouin zone path nwpw brillouin_zone zone_name zone-path kvector 0.500 0.500 0.500 #L kvector 0.450 0.450 0.450 kvector 0.400 0.400 0.400 kvector 0.350 0.350 0.350 kvector 0.300 0.300 0.300 kvector 0.250 0.250 0.250 kvector 0.200 0.200 0.200 kvector 0.150 0.150 0.150 kvector 0.100 0.100 0.100 kvector 0.050 0.050 0.050 kvector 0.000 0.000 0.000 #Gamma kvector 0.050 0.000 0.050 kvector 0.100 0.000 0.100 kvector 0.150 0.000 0.150 kvector 0.200 0.000 0.200 kvector 0.250 0.000 0.250 kvector 0.300 0.000 0.300 kvector 0.350 0.000 0.350 kvector 0.400 0.000 0.400 kvector 0.450 0.000 0.450 kvector 0.500 0.000 0.500 #X kvector 0.500 0.025 0.525 kvector 0.500 0.050 0.550 kvector 0.500 0.075 0.575 kvector 0.500 0.100 0.600 kvector 0.500 0.125 0.625 kvector 0.500 0.150 0.650 kvector 0.500 0.175 0.675 kvector 0.500 0.200 0.700 kvector 0.500 0.225 0.725 kvector 0.500 0.250 0.750 #W kvector 0.490 0.260 0.750 kvector 0.480 0.270 0.750 kvector 0.470 0.280 0.750 kvector 0.460 0.290 0.750 kvector 0.450 0.300 0.750 kvector 0.440 0.310 0.750 kvector 0.430 0.320 0.750 kvector 0.420 0.330 0.750 kvector 0.410 0.340 0.750 kvector 0.400 0.350 0.750 kvector 0.390 0.360 0.750 kvector 0.380 0.370 0.750 kvector 0.375 0.375 0.750 #K kvector 0.370 0.370 0.740 kvector 0.360 0.360 0.720 kvector 0.350 0.350 0.700 kvector 0.325 0.325 0.650 kvector 0.300 0.300 0.600 kvector 0.275 0.275 0.550 kvector 0.250 0.250 0.500 kvector 0.225 0.225 0.450 kvector 0.200 0.200 0.400 kvector 0.175 0.175 0.350 kvector 0.150 0.150 0.300 kvector 0.125 0.125 0.250 kvector 0.100 0.100 0.200 kvector 0.075 0.075 0.150 kvector 0.050 0.050 0.100 kvector 0.025 0.025 0.050 kvector 0.000 0.000 0.000 #Gamma end end #band structure calculation #band structure located in silicon2.restricted_band nwpw zone_structure_name zone-path end task band structure -----Original Message----- From: owner-nwchem-developers@emsl.pnl.gov [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of Tyler Grassman Sent: Tuesday, February 21, 2006 4:28 PM To: nwchem-users@emsl.pnl.gov Subject: [NWCHEM] New NWPW features in NWChem 4.7 The release notes for NWChem 4.7 mention the implementation of quite a few new features in the NWPW modules (pspw, band, paw) which would be incredibly useful, such as density of states, projected density of states, band structure, PBE0 hybrid fun