From owner-nwchem-users@emsl.pnl.gov Tue Aug 22 13:02:20 2006 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.7/8.13.7) with ESMTP id k7MK2JRX017891 for ; Tue, 22 Aug 2006 13:02:20 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.7/8.13.7/Submit) id k7MK2JMO017890 for nwchem-users-outgoing-0915; Tue, 22 Aug 2006 13:02:19 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: OK_Domains X-Ironport-SBRS: 3.5 X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: AQAAANP96kSLEQIJDio X-IronPort-AV: i="4.08,156,1154934000"; d="scan'208"; a="3865881:sNHT16902704" Date: Tue, 22 Aug 2006 21:18:34 +0200 (CEST) From: Jacek Piechota To: nwchem-users Subject: [NWCHEM] Density of states calculations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Rcpt-To: X-Classes: vf: , vh: , sf: , sh: (MDrzm) X-Filtry: w sprawie filtracji wirusow i spamu pisz do: spam@icm.edu.pl X-Spam-Score: -5.638 () ALL_TRUSTED,AWL,BAYES_00 X-Spam-Report: SpamAssassin v3.1.3-gr0-rzm report pts rule name description -1.5 ALL_TRUSTED Passed through trusted hosts only via SMTP -4.3 BAYES_00 BODY: Bayesian spam probability is 0 to 1% [score: 0.0000] 0.2 AWL AWL: From: address is in the auto white-list X-Scanned-By: MIMEDefang 2.51 on 192.168.1.242 X-Greylist: Delayed for 00:43:30 by milter-greylist-2.0.2 (atol.icm.edu.pl [192.168.1.242]); Tue, 22 Aug 2006 22:02:10 +0200 (CEST) Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear NWChem Users, As posted in one of my previous e-mails I am trying to calculate DOS for ZnO with and without SIC (Self-Interaction Correction). Due to generous help of Tyler Grassman (thanks a lot, Tyler!) finally I've got my *.DOS_both_all and *.DOS_both_[s,p,d] files. However, a lot of questions still remain unanswered, the more so there's nothing in the NWChem manual about DOS calculations. Here are couple of them: 1) When doing SIC calculations (perturbative or self-consistent) I'm getting only "0.0's" for SIC-related energies: } hartree energy : 0.2167472326E+02 ( 0.24083E+01/electron) } exc-corr energy : -0.2075607939E+02 ( -0.23062E+01/electron) } SIC-hartree energy : 0.0000000000E+00 ( 0.00000E+00/electron) } SIC-exc-corr energy : 0.0000000000E+00 ( 0.00000E+00/electron) QUESTION: Are these "0.0's" OK, or is it just a bug? 2) Another problem I've been having is that there is no reference energy given, so I don't know exactly what the energies given in the DOS files are (or are relative to). For example, if I'm doing a solid (or a surface of a solid) calculation, "0.0" is actually the Fermi level, 3) What is the difference between files: *.DOS_both and *.DOS_both_all, and, for example, also: *.DOS_both_all and *.VDOS_both_all ? VDOS is generated from 'virtual orbitals'. How these are related to 'orbitals' alone? 4) I am able to get the DOS files generated only after the second/continuation run. keeping all the files from the first run at the same time. After first run I am getting an error message at the end of the output file: } 0:0:nga_get:cannot locate region: [1:13 ,1:13 ]:: -993 } 0:0:nga_get:cannot locate region: [1:13 ,1:13 ]:: -993 } Last System Error Message from Task 0:: Inappropriate ioctl for device } 0: ARMCI aborting -993 (0xfffffffffffffc1f). } 0: ARMCI aborting -993 (0xfffffffffffffc1f). } system error message: Inappropriate ioctl for device QUESTION: Do you have any idea what it is? Perhaps this error is platform dependent - I'm working with SUSE Linux 9.3 and got my version of NWChem codes from the nwchem-4.7-x86_64 file. That's all for know. Hope that somebody can comment on the a.m. items. Below, please find enclosed an example of my input file. If something is wrong with it - just drop me a line, please! Best, Jacek ---8<----------------------------------------------------------- title "ZnO wurzite unit cell - energy calculation" start ZnO_PSPW_SIC_VWN print high echo #**** Enter the geometry using fractional coordinates **** geometry units angstroms center noautosym noautoz print system crystal lat_a 3.292d0 lat_b 3.292d0 lat_c 5.283d0 alpha 90.0d0 beta 90.0d0 gamma 120.0d0 end Zn 0.33333d0 0.66667d0 0.00000d0 O 0.33333d0 0.66667d0 0.38120d0 end #***** setup the nwpw gamma point code **** nwpw simulation_cell ngrid 16 16 16 end # xc pbe96 ewald_ncut 8 dos mulliken end set pspw:SIC_orbitals 1:9 # set pspw:SIC_relax .false. # Default - Perturbative SIC calculation set pspw:SIC_relax .true. # Self-consistent SIC calculation set nwpw:minimizer 2 set nwpw:excited_ne 9 9 # This line specifies how many virtual orbitals to task pspw energy