From owner-nwchem-users@emsl.pnl.gov Fri May 18 02:01:54 2007 Received: from odyssey.emsl.pnl.gov (localhost [127.0.0.1]) by odyssey.emsl.pnl.gov (8.13.8/8.13.8) with ESMTP id l4I91rpA012885 for ; Fri, 18 May 2007 02:01:54 -0700 (PDT) Received: (from majordom@localhost) by odyssey.emsl.pnl.gov (8.13.8/8.13.8/Submit) id l4I91rES012884 for nwchem-users-outgoing-0915; Fri, 18 May 2007 02:01:53 -0700 (PDT) X-Authentication-Warning: odyssey.emsl.pnl.gov: majordom set sender to owner-nwchem-users@emsl.pnl.gov using -f X-Ironport-SG: No_SBRS X-Ironport-SBRS: None X-IronPort-Anti-Spam-Filtered: true X-IronPort-Anti-Spam-Result: Aq4HALEHTUbBru50/2dsb2JhbACRDg X-IronPort-AV: i="4.14,552,1170662400"; d="scan'208"; a="20598958:sNHT35492373" Date: Fri, 18 May 2007 11:01:41 +0200 (CEST) From: Ali Sebetci To: "Walter C. Ermler" cc: "DeJong, Wibe A" , Subject: RE: [NWCHEM] SODFT In-Reply-To: <5CF1A8882050964B89A490B7EC3CAB570750F4@OBSIDIAN1604.UTSARR.NET> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-TM-AS-Product-Ver: : ISVW-6.0.0.2339-3.6.0.1039-15182003 X-TM-AS-Result: : No X-TM-AS-Category-Info: : 2:0.000000 X-TM-AS-MatchedID: : =?us-ascii?B?MTUwNTY3LTE0NzAxOC03MDEx?= =?us-ascii?B?NTMtNzAxNTc2LTcwMDI3NC03MDIwMjAtNzAxMjc2LTE4NzA2Ny03?= =?us-ascii?B?MDI5MzgtNzAwODMzLTcwMjk0Mi03MDc3NTAtNzAxNjE4LTcwMjUx?= =?us-ascii?B?My03MDIxNTUtNzAwMDcxLTcwMDI3Ni03MDM3MjktNzA4MTk2LTcw?= =?us-ascii?B?MzEzMS03MDAwNzUtMTM5MDEwLTExNTY1OC03MDM4MjItNzA3MDU3?= =?us-ascii?B?LTEyMTEyMi0xMjE4MjgtNzA3MDI3LTcwNDI4Ny03MDM1ODUtNzA3?= =?us-ascii?B?Nzg4LTcwMTQ1NS03MDM3ODgtNzAyMzU4LTcwMzI4My03MDY3MTkt?= =?us-ascii?B?MTA2MjMwLTcwMjA0NC03MDAxMDctMTM5MDA2LTcwODc5MS03MDM5?= =?us-ascii?B?NjUtNzAwNzU2LTcwMDU0Ni03MDU3MDEtNzA5MDY1LTcwMDM4My03?= =?us-ascii?B?MDM0NDAtNzA1NjgzLTcwODA2MC0xNDgwNTAtMjAwNDM=?= X-Spam-Status: No, score=0.4 required=8.0 tests=ALL_TRUSTED,SUBJ_ALL_CAPS autolearn=no version=3.2.0 X-Spam-Checker-Version: SpamAssassin 3.2.0 (2007-05-01) on viruswall.ifw-dresden.de X-Virus-Scanned: ClamAV 0.90.1/3267/Thu May 17 22:40:58 2007 on viruswall.ifw-dresden.de X-Virus-Status: Clean Sender: owner-nwchem-users@emsl.pnl.gov Precedence: bulk Dear Wally and Bert, Thank you for your helpfull answers. However, I am not convinced yet. I ran the SODFT calculation with B3LYP for the Pt atom and ended up with a 0.136038 au energy difference which is highly greater than not only your results but also the results given in the ref. pra 73, 053201 in which pw91 xc functional and paw method have been employed. Regards, Ali. ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ Dr. Ali Sebetci Phone : + 49 351 4659 385 IFW Dresden Fax : + 49 351 4659 490 Helmholtz Str. 20 E-mail: a.sebetci@ifw-dresden.de 01069 Dresden Germany www.ifw-dresden.de/institutes/itf/members/as7 ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ On Wed, 16 May 2007, Walter C. Ermler wrote: > Ali, > > I ran a simple SCF calculation using the platinum 18-valence-electron CRENBL RECP and spin-orbit operator and basis set from the paper Ali refers to below. My ground state spinor orbital energy difference is 0.052060 au, consistent with Bert's result below. I also ran a relativistic SCF calculation for the d3/2-d5/2 atomic splitting in Pt+. The result is 0.063483 au. > > So, it looks to me like your error could be in the exchange-correlation functional as Bert suggests. > > If this cannot be resolve, just let me know and I will do further checking. > > Wally Ermler > > ________________________________ > > From: owner-nwchem-users@emsl.pnl.gov on behalf of DeJong, Wibe A > Sent: Wed 5/16/2007 2:50 PM > To: asebetci@cankaya.edu.tr; nwchem-users@emsl.pnl.gov > Subject: RE: [NWCHEM] SODFT > > > > Ali, > > For simplicity I ran the Pt atom with your spin-orbit potential using > Hfexch in a 5d10 6s0 configuration to see if the spin-orbit splitting in > the d orbital is correct. I can compare this to a numerical program that > does the full 4-component all-electron hamiltonian. My results suggest > that the spin-orbit potential you have is correct (spin orbit splitting > is 0.0520621 vs 0.0560213). Hence, the spin-orbit potential is fine. > > Ran your calculation with B3LYP and that works fine. However, when I > start to use your recipe for the exchange-correlation things go wrong. > Note the messages in the output about adding the local term for the > PW91. Please have a careful look at the exchange-correlation functional > by comparing the definitions of the functional you want to use, and make > sure it is what you expect. > > Thanks, > > Bert de Jong > NWChem developer > > > -----Original Message----- > From: owner-nwchem-developers@emsl.pnl.gov > [mailto:owner-nwchem-developers@emsl.pnl.gov] On Behalf Of > asebetci@cankaya.edu.tr > Sent: Wednesday, May 16, 2007 10:33 AM > To: nwchem-users@emsl.pnl.gov > Subject: [NWCHEM] SODFT > > Dear NWChem developers, > > I am performing a spin-orbit DFT calculation with CRENBL ECP and SO > potentials. I have already multiplied the Delta-U_l term given in the > reference J.Chem.Phys 93, 6654 by 2/l as indicated in the user manual. > However, I am still getting very strange results such as huge HOMO-LUMO > gaps and highly overestimated SO energies. > > Can this be a bug or am I doing something wrong? The input is as the > following: > > Regards, > > Ali. > > ----------------------------------------------------------------------- > echo > start pt4.scf > memory total 2000 mb > scratch_dir /tmp > > # tetra C2 > > geometry > symmetry > Pt 0.000000000 -1.757736738 0.000000000 > Pt -1.757736738 0.000000000 0.000000000 > Pt 1.757736738 0.000000000 0.000000000 > Pt 0.000000000 1.757736738 0.000000000 > end > > basis > Pt library crenbl_ecp > end > > ecp > Pt library crenbl_ecp > end > > so > Pt ul > 2 1.86479998 -0.005189 > 2 4.83080006 -0.041209 > 2 12.30449963 0.105136 > 2 34.86819839 0.579567 > 2 110.94640350 1.368611 > 1 378.44430542 2.421627 > Pt P > 2 2.31279993 6.288458 > 2 2.68169999 -12.886100 > 2 3.50119996 -0.731044 > 2 5.13490009 67.906778 > 2 8.00559998 -112.489432 > 2 12.87129974 24.352576 > 1 35.53670120 -13.516946 > 0 36.64830017 0.023436 > Pt D > 2 1.38300002 0.012654 > 2 2.07049990 1.234890 > 2 2.49049997 -4.403525 > 2 3.67370009 13.841072 > 2 5.48519993 -22.010205 > 2 8.20989990 12.605468 > 1 18.57180023 -0.837846 > 0 25.42099953 0.044059 > Pt F > 2 1.86710000 -1.874284 > 2 2.20180011 6.072051 > 2 2.95210004 -8.855457 > 2 4.37239981 7.433459 > 2 6.78480005 -4.011614 > 2 11.02280045 1.277422 > 1 27.73590088 -0.068851 > 0 54.84930038 0.002886 > end > > scf > septet > uhf > thresh 1.0e-6 > maxiter 900 > end > > set tolguess 1.0e-7 > > task scf optimize > > dft > iterations 999 > mult 7 > xc becke88 perdew91 > # smear 0.0001 > # print low > vectors input pt4.scf.movecs output pt4.dft.movecs tolerances tight > mulliken print "mulliken ao" > end > > driver > maxiter 100 > end > > task dft optimize > > task sodft optimize > > task sodft freq numerical > > >