From owner-nwchem-users@emsl.pnl.gov Fri Jul 11 16:49:27 2008 Received: from odyssey.emsl.pnl.gov (localhost.pnl.gov [127.0.0.1]) by odyssey.emsl.pnl.gov (8.14.1/8.14.1) with ESMTP id m6BNnQoi019900 for ; Fri, 11 Jul 2008 16:49:27 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.14.1/8.14.1/Submit) id m6BNnQGr019899 for nwchem-users-outgoing-0915; Fri, 11 Jul 2008 16:49:26 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-IronPort-AV: E=Sophos;i="4.30,348,1212390000"; d="scan'208";a="55240541" User-Agent: Microsoft-Entourage/11.3.3.061214 Date: Fri, 11 Jul 2008 16:48:42 -0700 Subject: Re: [NWCHEM] Use of OPIUM-generated CPI pseudopotential files From: "Bylaska, Eric J" To: Lev Gelb , "nwchem-users@emsl.pnl.gov" Message-ID: Thread-Topic: [NWCHEM] Use of OPIUM-generated CPI pseudopotential files Thread-Index: AcjjsKYR5HwuMU+jEd2ntQAbY5qvZg== In-Reply-To: Mime-version: 1.0 Content-type: text/plain; charset="US-ASCII" Content-transfer-encoding: 7bit X-OriginalArrivalTime: 11 Jul 2008 23:49:24.0645 (UTC) FILETIME=[BF7D0550:01C8E3B0] Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Lev, The logic is a bit ADD, since in nwpw the cpi files are converted to the the internal .psp format which is output by psp_generator (FYI, the internal psp format is based loosely on Hamann's original file format). And the .psp file is read by kbpp. So one way to check to see if things are correct is to take a look at the Li.psp file and see if it has a semicore correction in it. The 99 is probably ok. It is probably a dummy value, which isn't used except to tell the plane-wave code (i.e. Kbpp) that it needs to read in the semicore correction. The following parses the semicore part of cpi file: /* read semi-core */ r_semicore = 0.0; value = fscanf(fp,"%lf %lf %lf %lf", &r,&ul,&vl,&dum1); if (value!=EOF) { r_semicore = 99.99; /* not known?? */ rgrid[0] = r; sc_rho[0] = ul; sc_drho[0] = vl; for (i=1; i wrote: > > Hi - > > I'm trying to use OPIUM-generated pseudopotentials in the > NWChem plane-wave module. > > I have found that by appending the following to the top > of the OPIUM .cpi file, NWChem can read it without problems and > is giving me sensible results: > > [psp_type] 2 > > > (I'm not "closing" with a - should I be?) > > However, when I include "print debug" in the input file, I > get the following output: > > ------------------------------------------------------------------ > Generating 1d pseudopotential for Li > CPI pseudopotential Parameters > > atom : Li > Zion : 1.000000 > lmax: 1 > locp: -1 > rlocal: 1.000000 > > r_semicore: 99.990000 > ******************************************** > * * > * KBPPV3 - Pseudopotential Formatter * > * * > * version last updated 4/15/99 * > * * > * This code was written by Eric J. Bylaska * > * and was based upon algorithms and code * > * developed by the group of * > * Prof. John H. Weare * > ******************************************** >>>> JOB STARTED AT Wed Jul 9 15:21:23 2008 <<< > --------------------------------------------------------------- > > My question is, do the odd values of "r_semicore" and "locp" > actually make any difference when the PSP is read in, rather than > generated by NWChem? > > If it makes any difference, I'm using partial-core-corrections > within OPIUM. > > Thanks very much, > > Lev > > -------------------------------------------------------------------- > Lev Gelb email: gelb@wustl.edu > Associate Professor phone: (314)935-5026 > Department of Chemistry, fax: (314)935-4481 > Washington University in St. Louis, > St. Louis, MO 63130 USA www.chemistry.wustl.edu/~gelb > --------------------------------------------------------------------