From eunggun.kim at chemistry.gatech.edu Wed Sep 1 22:55:45 2004 From: eunggun.kim at chemistry.gatech.edu (Eung-Gun Kim) Date: Wed, 1 Sep 2004 16:55:45 -0400 Subject: [CPMD-list] Charged Surface Message-ID: <1094072145.413637516322f@webmail.mail.gatech.edu> Dear List Subscribers, Would it be possible to model a charged surface (+1 or -1) using SURFACE (v3.9.1)? My limited understanding of the original papers on an isolated charged cluster does not allow me to think beyond, I have not been successful in finding papers on the extension of those methods to 1-D and 2-D. Thanks very much for reading. Regards, EG Kim From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Thu Sep 2 08:58:56 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Thu, 02 Sep 2004 08:58:56 +0200 Subject: [CPMD-list] Charged Surface In-Reply-To: Your message of "Wed, 01 Sep 2004 16:55:45 EDT." <1094072145.413637516322f@webmail.mail.gatech.edu> Message-ID: <200409020658.i826wuu27249@yello.theochem.ruhr-uni-bochum.de> >>> "EK" == Eung-Gun Kim writes: EK> Dear List Subscribers, EK> Would it be possible to model a charged surface (+1 or -1) using SURFACE EK> (v3.9.1)? My limited understanding of the original papers on an isolated EK> charged cluster does not allow me to think beyond, I have not been successful EK> in finding papers on the extension of those methods to 1-D and 2-D. Thanks very EK> much for reading. dear eg kim, unlike in classical MD, with electron structure codes, you can only set the _total_ charge of the system (i.e. how many electrons you add to your system of (pseudo)atomic cores). so you have a problem fixing the charge at the surface. in fact, the way i've seen it usually done is the other way around: you give the atomic structure, calculate the electron structure, and then try to localize the electrons. now for building surfaces you have to be aware, that you do a slab calculation and therefore you have _two_ surfaces. a way to handle a charge defect at a surface via adding/removing/substituting an atom at one surface, is to have the opposite defect at the opposite surface, so that the total system is neutral. the poisson solver (via SYMMERTY 0 and SURFACE) should then care of cancelling the resulting dipole moment. regards, axel kohlmeyer. EK> Regards, EK> EG Kim EK> _______________________________________________ EK> CPMD-list mailing list EK> CPMD-list at cpmd.org EK> http://cpmd.org/mailman/listinfo/cpmd-list -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From hutter at pci.unizh.ch Thu Sep 2 10:39:53 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Thu, 2 Sep 2004 10:39:53 +0200 (MEST) Subject: [CPMD-list] Re: Error during TDDFT calculations In-Reply-To: <412867AF.000015.09574@colgate.yandex.ru> References: <412867AF.000015.09574@colgate.yandex.ru> Message-ID: Hi > Dear CPMD authors and users, > > I am performing electronic spectra calculations (TDDFT calculations). I performed the geometry optimization at the ground state and restarted calculations using TDDFT options. But during the run I got the following error message: > > ..... > 269 -2.8578924 2.000 270 -2.7864874 2.000 > 271 -2.7716614 2.000 272 -2.6785940 2.000 > 273 -2.6198172 2.000 274 -2.5192564 2.000 > 275 -2.4814351 2.000 276 -2.4540843 2.000 > 277 -2.4415577 2.000 278 -2.3919065 2.000 > 279 -2.3779669 2.000 280 -2.1039817 2.000 > 281 -2.0693871 2.000 282 -2.0089152 2.000 > 283 -1.9553307 2.000 284 -1.8879153 2.000 > 285 -1.7850132 2.000 286 -1.4918099 2.000 > 287 -1.4442294 2.000 288 -1.1882641 2.000 > 289 -1.1371002 2.000 290 -1.1065036 2.000 > 291 -0.9757288 2.000 292 -0.9044296 2.000 > 293 -0.7041421 2.000 294 -0.5041321 2.000 > 295 -0.4996688 0.000 296 -0.2803128 0.000 > 297 -0.2183959 0.000 > CHEMICAL POTENTIAL = -0.5041328669 EV > ================================================================ > == END OF STATE INITIALIZATION == > ================================================================ > > *** SPECTRA| THE NEW SIZE OF THE PROGRAM IS 174332 kBYTES *** > == SINGLET STATES == > RV30| WARNING! NO ACCUMULATOR INFORMATION > > > PROGRAM STOPS IN SUBROUTINE R_LINRES| TDDFT APPROXIMATION DIFFERS [PROC= 0] > > What I did wrong? >From this output I guess that you have "RESTART LINRES" in your input, but that your RESTART file doesn't contain linear response orbitals. RESTART LINRES is only possible if you were already running a TDDFT calculation in a previous run. Note that you have to use in this case always the RESTART file (not RESTART.1), LATEST will not work. regrads Juerg Hutter > Thanks in advance, > Best wishes, > Sergey > > From FB153746 at atil.cea.fr Thu Sep 2 11:09:22 2004 From: FB153746 at atil.cea.fr (=?iso-8859-1?Q?BOUYER_Fr=E9d=E9ric_153746?=) Date: Thu, 2 Sep 2004 11:09:22 +0200 Subject: [CPMD-list] LSD calculation Message-ID: <601BA98F9E8C7645B7A0052ADBFCC714066EB8F1@atil.intra.cea.fr> Dear CPMD users, Calculating oxygen (1 atom) in a box with and without LSD keyword gives me the same energy. It looks strange to me. Anybody could help me to understand and to overcome this problem? Fr?d?ric Bouyer -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20040902/64b63eb9/attachment.html From ZRLSRB at ch.ibm.com Thu Sep 2 11:36:12 2004 From: ZRLSRB at ch.ibm.com (Salomon Billeter) Date: Thu, 2 Sep 2004 11:36:12 +0200 Subject: [CPMD-list] Charged Surface Message-ID: Dear Eung-Gun, dear Axel, may I extend a little bit: - 2-D periodic systems indeed better should have no net charges. If there is a net charge, the Mortensen Poisson solver must be used (see below), and the total energy should be corrected for the interactions with the neutralizing background charge - A 2-D periodic Poisson solver does not take much care of cancelling the dipole moment resulting from two opposite charged defects on either surface: it only does so between images along the (Z-) axis; the periodic images within the (XY-) plane do see each other, and the two charges on either surface definitely cause an electric field across the capacitor formed Here are the specifics about the Poisson solvers for 2-D periodic systems. You have two options: - Mortensen (the default): the normal conditions apply (i.e. the box size along the Z-direction should be twice the range of the non-zero charge distribution). A neutralizing background charge is added if there is a net charge - "Hockney": this one is not a real Hockney solver because the influence function is prepared in reciprocal space (using expressions derived from 2-D Mortensen), but you get away with the smaller Hockney requirement for your box along the Z-axis (i.e., the charge distribution must be zero at the top and the bottom of your box). In case of a non-zero net charge, the resulting total energy has no simple reference Best regards, Salomon From oleg.yazyev at epfl.ch Thu Sep 2 13:20:41 2004 From: oleg.yazyev at epfl.ch (Oleg Yazyev) Date: Thu, 2 Sep 2004 13:20:41 +0200 Subject: [CPMD-list] LSD calculation In-Reply-To: <601BA98F9E8C7645B7A0052ADBFCC714066EB8F1@atil.intra.cea.fr> References: <601BA98F9E8C7645B7A0052ADBFCC714066EB8F1@atil.intra.cea.fr> Message-ID: <80694764343.20040902132041@epfl.ch> Dear BOUYER, Why not, if you have the same multiplicity of 1 in both cases? Have you? BF1> Dear CPMD users, BF1> ? BF1> Calculating oxygen (1 atom) BF1> in a box with and without LSD keyword gives me the same energy. It looks strange BF1> to me. BF1> Anybody could help me to understand BF1> and to overcome this problem? -- Best regards, Oleg ______________________________________________________ Oleg Yazyev Institute of Molecular and Biological Chemistry Swiss Federal Institute of Technology in Lausanne (EPFL) EPFL - BCH CH-1015 Lausanne (Switzerland) Tel.: +41 21 693 9881 E-mail: oleg.yazyev at epfl.ch WWW: http://icmbcu001.epfl.ch/yazyev/index.html _______________________________________________________ From FB153746 at atil.cea.fr Thu Sep 2 13:30:49 2004 From: FB153746 at atil.cea.fr (=?iso-8859-1?Q?BOUYER_Fr=E9d=E9ric_153746?=) Date: Thu, 2 Sep 2004 13:30:49 +0200 Subject: [CPMD-list] LSD calculation Message-ID: <601BA98F9E8C7645B7A0052ADBFCC714066EB8F4@atil.intra.cea.fr> Many thanks. I did not pay attention to the MULTIPLICITY keyword... Fr?d?ric -----Message d'origine----- De?: Oleg Yazyev [mailto:oleg.yazyev at epfl.ch] Envoy??: jeudi 2 septembre 2004 13:21 ??: BOUYER Fr?d?ric 153746 Cc?: cpmd-list at cpmd.org Objet?: Re: [CPMD-list] LSD calculation Dear BOUYER, Why not, if you have the same multiplicity of 1 in both cases? Have you? BF1> Dear CPMD users, BF1> ? BF1> Calculating oxygen (1 atom) BF1> in a box with and without LSD keyword gives me the same energy. It looks strange BF1> to me. BF1> Anybody could help me to understand BF1> and to overcome this problem? -- Best regards, Oleg ______________________________________________________ Oleg Yazyev Institute of Molecular and Biological Chemistry Swiss Federal Institute of Technology in Lausanne (EPFL) EPFL - BCH CH-1015 Lausanne (Switzerland) Tel.: +41 21 693 9881 E-mail: oleg.yazyev at epfl.ch WWW: http://icmbcu001.epfl.ch/yazyev/index.html _______________________________________________________ From Veronique.VanSpeybroeck at UGent.be Thu Sep 2 16:03:59 2004 From: Veronique.VanSpeybroeck at UGent.be (Veronique Van Speybroeck) Date: Thu, 2 Sep 2004 16:03:59 +0200 Subject: [CPMD-list] PostDoc Position available at Ghent University from 1 november Message-ID: <1094133839.4137284fdac82@mail.ugent.be> Dear CPMD community, find enclosed a description of a postdoctoral position available at the Ghent University starting from 1 november 2004 and for a period of three years. The subject is situated in the field of heterogeneous acid catalyzed conversion of hydrocarbons, which will be studied from first principles molecular modeling. Interested candidates are asked to respond on a short term since the beginning of the position is fixed around 1 november. Thanks for the distribution Veronique Van Speybroeck -- ----------------------------------------------------------------------- Dr. ir. Van Speybroeck Veronique Laboratorium voor Theoretische Fysica Universiteit Gent Proeftuinstraat 86 9000 Gent Tel +32-9-264.65.58 GSM : +32/474/259767 Fax +32-9-264.65.60 email : veronique.vanspeybroeck at ugent.be http://inwfaxp2.ugent.be /~web/onderzoek/proj_3.html ----------------------------------------------------------------------- -------------- next part -------------- A non-text attachment was scrubbed... Name: Post-doc-BIPOM_vero.pdf Type: application/pdf Size: 162291 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20040902/54338179/attachment.pdf From biswas at univap.br Fri Sep 3 00:07:20 2004 From: biswas at univap.br (Pradip Kumar Biswas) Date: Thu, 2 Sep 2004 19:07:20 -0300 Subject: [CPMD-list] CPMD & EGO-CPMD ON MAC-OS-X : (CPMD patches & modifications) Message-ID: <20040902215908.M30421@univap.br> Hi, This is to inform the CPMD and MAC users that CPMD 3.9.1 is now running perfectly in apple MACOS-X systems at Cleveland State University. In addition to the QM calculations we have tested some QM/MM calculations using the EGO-CPMD combination. It was great as EGO-vii is also a free software and working fine in MACOS-X. We share the MACOSX-XLF & MACOSX-MPI (for parallel) patches used, the list of changes needed, and the problem and solution with the MACOS vecLib library. We attach the patches and modifications as a plain text file to this mail. Cheers, Biswas. -- Universidade do Vale do Para?ba - UNIVAP. http://www.univap.br/ -------------- next part -------------- A non-text attachment was scrubbed... Name: MACOS-patch_&_modificatio#E5FCE Type: application/x-macbinary Size: 9728 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20040902/1a0de883/attachment.bin From emenendez at macul.ciencias.uchile.cl Fri Sep 3 18:36:48 2004 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Fri, 3 Sep 2004 12:36:48 -0400 (CLT) Subject: [CPMD-list] how use pseudopotential in Giannozzi's format In-Reply-To: <200409031000.MAA35912@cpmd.org> References: <200409031000.MAA35912@cpmd.org> Message-ID: Hello, I need to run CPMD with a pseudopotential generated with the code of Paolo Giannozzi. (file Te.pz-mt_spd.NC) I tested this file with the codes FPMD and PWSCF (converted to format UPF). I am unable to use it with CPMD, probably because the format isno correct. question 1) Can I use the file directly or using any tool to convert to the CPMD format (what is the native CPMD format?) question 2) Can CPMD use a Giannozzi's pseudopotential with a non-linear core correction? Thanks Eduardo A. Menendez Proupin Department of Physics Faculty of Science University of Chile Las Palmeras 3425 ?u?oa, Santiago Chile Phone: 56+2+678 74 11 http://fisica.ciencias.uchile.cl/~emenendez/ Follows my input file, output file, and pseudopotential files. &CPMD OPTIMIZE WAVEFUNCTION MAXSTEP 1000 &END &DFT NEWCODE FUNCTIONAL LDA GC-CUTOFF 0.1E-07 &END &SYSTEM ANGSTROM SYMMETRY 2 CELL 6.481 1.0 1.0 0 0 0 CUTOFF 12.0 CHARGE 0.0 &END &ATOMS *Cd.pz-mt.UPF KLEINMAN-BYLANDER UPF LMAX=D LOC=P 1 0.000000 0.000000 0.000000 *Te.pz-mt_spd.NC KLEINMAN-BYLANDER LMAX=D LOC=P 1 1.62025 1.62025 1.62025 &END Output file PROGRAM CPMD STARTED AT: Fri Sep 3 12:30:27 2004 ****** ****** **** **** ****** ******* ******* ********** ******* *** ** *** ** **** ** ** *** ** ** *** ** ** ** ** ** ** ******* ** ** ** ** *** ****** ** ** ** *** ******* ** ** ** ******* ****** ** ** ** ****** VERSION 3.9.1 COPYRIGHT IBM RESEARCH DIVISION MPI FESTKOERPERFORSCHUNG STUTTGART The CPMD consortium WWW: http://www.cpmd.org Mailinglist: cpmd-list at cpmd.org E-mail: cpmd at cpmd.org *** Aug 13 2004 -- 13:52:08 *** THE INPUT FILE IS: cdte.tegia.inp THIS JOB RUNS ON: THE CURRENT DIRECTORY IS: /home/eariel/mycpmd/CdTe THE TEMPORARY DIRECTORY IS: /home/eariel/mycpmd/CdTe THE PROCESS ID IS: 3130 THE JOB WAS SUBMITTED BY: eariel SINGLE POINT DENSITY OPTIMIZATION PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 1000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS THRESHOLD FOR THE WF-HESSIAN IS 0.5000 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) *** DETSP| THE NEW SIZE OF THE PROGRAM IS 2012/ 23160 kBYTES *** RECPNEW| &ATOM SECTION NOT FOUND PROGRAM STOPS IN SUBROUTINE RECPNEW| Pseudopotential file for Te follows (in Giannozzi's format): slapz 'Te' 6.0 2 0 0 .T. 1 .F.! 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0.42703131E+00 0.42703128E+00 0.42703125E+00 0.42703121E+00 0.42703117E+00 0.42703113E+00 0.42703108E+00 0.42703102E+00 0.42703096E+00 0.42703090E+00 0.42703082E+00 0.42703074E+00 0.42703065E+00 0.42703055E+00 0.42703044E+00 0.42703032E+00 0.42703018E+00 0.42703004E+00 0.42702987E+00 0.42702969E+00 0.42702949E+00 0.42702927E+00 0.42702902E+00 0.42702875E+00 0.42702845E+00 0.42702812E+00 0.42702775E+00 0.42702735E+00 0.42702690E+00 0.42702640E+00 0.42702586E+00 0.42702525E+00 0.42702459E+00 0.42702385E+00 0.42702303E+00 0.42702213E+00 0.42702113E+00 0.42702003E+00 0.42701882E+00 0.42701747E+00 0.42701599E+00 0.42701435E+00 0.42701253E+00 0.42701052E+00 0.42700831E+00 0.42700586E+00 0.42700315E+00 0.42700016E+00 0.42699685E+00 0.42699320E+00 0.42698916E+00 0.42698470E+00 0.42697976E+00 0.42697431E+00 0.42696829E+00 0.42696163E+00 0.42695427E+00 0.42694614E+00 0.42693715E+00 0.42692722E+00 0.42691624E+00 0.42690411E+00 0.42689070E+00 0.42687589E+00 0.42685951E+00 0.42684141E+00 0.42682141E+00 0.42679931E+00 0.42677489E+00 0.42674789E+00 0.42671806E+00 0.42668510E+00 0.42664866E+00 0.42660840E+00 0.42656391E+00 0.42651474E+00 0.42646040E+00 0.42640035E+00 0.42633400E+00 0.42626067E+00 0.42617964E+00 0.42609010E+00 0.42599115E+00 0.42588181E+00 0.42576100E+00 0.42562750E+00 0.42547999E+00 0.42531700E+00 0.42513692E+00 0.42493795E+00 0.42471811E+00 0.42447524E+00 0.42420692E+00 0.42391050E+00 0.42358305E+00 0.42322133E+00 0.42282179E+00 0.42238049E+00 0.42189310E+00 0.42135485E+00 0.42076046E+00 0.42010414E+00 0.41937951E+00 0.41857954E+00 0.41769650E+00 0.41672188E+00 0.41564634E+00 0.41445961E+00 0.41315043E+00 0.41170642E+00 0.41011405E+00 0.40835846E+00 0.40642344E+00 0.40429126E+00 0.40194255E+00 0.39935624E+00 0.39650939E+00 0.39337709E+00 0.38993236E+00 0.38614603E+00 0.38198664E+00 0.37742039E+00 0.37241108E+00 0.36692010E+00 0.36090644E+00 0.35432683E+00 0.34713586E+00 0.33928627E+00 0.33072933E+00 0.32141536E+00 0.31129443E+00 0.30031728E+00 0.28843645E+00 0.27560779E+00 0.26179219E+00 0.24695779E+00 0.23108260E+00 0.21415753E+00 0.19619008E+00 0.17720837E+00 0.15726585E+00 0.13644638E+00 0.11486979E+00 0.92697499E-01 0.70138242E-01 0.47465389E-01 0.31607577E-01 0.20701954E-01 0.13328891E-01 0.84302744E-02 0.52336790E-02 0.31863832E-02 0.19005639E-02 0.11094122E-02 0.63303822E-03 0.35266693E-03 0.19157595E-03 0.10133868E-03 0.52126316E-04 0.26034403E-04 0.12606048E-04 0.59081504E-05 0.26756716E-05 0.11688389E-05 0.49159967E-06 0.19868198E-06 0.77003138E-07 0.28558198E-07 0.10112277E-07 0.34106571E-08 0.10930059E-08 0.33195047E-09 0.95280697E-10 0.25773416E-10 0.65503593E-11 0.15592184E-11 0.34645494E-12 0.71607094E-13 0.13715782E-13 0.24251606E-14 0.39417937E-15 0.58641641E-16 0.79382728E-17 0.97040451E-18 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Wavefunction 5S 0 2.00 0.11078673E-05 0.11646689E-05 0.12243827E-05 0.12871582E-05 0.13531522E-05 0.14225298E-05 0.14954644E-05 0.15721385E-05 0.16527438E-05 0.17374818E-05 0.18265644E-05 0.19202143E-05 0.20186658E-05 0.21221651E-05 0.22309708E-05 0.23453551E-05 0.24656040E-05 0.25920182E-05 0.27249139E-05 0.28646232E-05 0.30114956E-05 0.31658982E-05 0.33282173E-05 0.34988587E-05 0.36782490E-05 0.38668368E-05 0.40650938E-05 0.42735156E-05 0.44926235E-05 0.47229652E-05 0.49651168E-05 0.52196838E-05 0.54873027E-05 0.57686427E-05 0.60644073E-05 0.63753362E-05 0.67022066E-05 0.70458361E-05 0.74070839E-05 0.77868532E-05 0.81860937E-05 0.86058037E-05 0.90470327E-05 0.95108840E-05 0.99985174E-05 0.10511152E-04 0.11050071E-04 0.11616620E-04 0.12212217E-04 0.12838351E-04 0.13496587E-04 0.14188572E-04 0.14916035E-04 0.15680797E-04 0.16484768E-04 0.17329961E-04 0.18218487E-04 0.19152568E-04 0.20134542E-04 0.21166862E-04 0.22252110E-04 0.23393000E-04 0.24592385E-04 0.25853264E-04 0.27178789E-04 0.28572275E-04 0.30037207E-04 0.31577248E-04 0.33196248E-04 0.34898256E-04 0.36687528E-04 0.38568538E-04 0.40545990E-04 0.42624827E-04 0.44810249E-04 0.47107720E-04 0.49522985E-04 0.52062083E-04 0.54731364E-04 0.57537501E-04 0.60487513E-04 0.63588775E-04 0.66849042E-04 0.70276467E-04 0.73879620E-04 0.77667510E-04 0.81649611E-04 0.85835878E-04 0.90236780E-04 0.94863321E-04 0.99727071E-04 0.10484019E-03 0.11021547E-03 0.11586634E-03 0.12180694E-03 0.12805212E-03 0.13461750E-03 0.14151950E-03 0.14877537E-03 0.15640326E-03 0.16442224E-03 0.17285237E-03 0.18171472E-03 0.19103145E-03 0.20082587E-03 0.21112247E-03 0.22194698E-03 0.23332649E-03 0.24528944E-03 0.25786576E-03 0.27108688E-03 0.28498588E-03 0.29959751E-03 0.31495831E-03 0.33110668E-03 0.34808303E-03 0.36592979E-03 0.38469160E-03 0.40441538E-03 0.42515045E-03 0.44694868E-03 0.46986457E-03 0.49395544E-03 0.51928154E-03 0.54590621E-03 0.57389605E-03 0.60332106E-03 0.63425483E-03 0.66677476E-03 0.70096217E-03 0.73690259E-03 0.77468594E-03 0.81440672E-03 0.85616433E-03 0.90006322E-03 0.94621326E-03 0.99472991E-03 0.10457346E-02 0.10993549E-02 0.11557252E-02 0.12149864E-02 0.12772870E-02 0.13427829E-02 0.14116382E-02 0.14840253E-02 0.15601254E-02 0.16401294E-02 0.17242376E-02 0.18126609E-02 0.19056209E-02 0.20033508E-02 0.21060957E-02 0.22141135E-02 0.23276752E-02 0.24470662E-02 0.25725863E-02 0.27045511E-02 0.28432925E-02 0.29891596E-02 0.31425198E-02 0.33037596E-02 0.34732856E-02 0.36515258E-02 0.38389306E-02 0.40359743E-02 0.42431557E-02 0.44610005E-02 0.46900619E-02 0.49309228E-02 0.51841970E-02 0.54505314E-02 0.57306076E-02 0.60251443E-02 0.63348992E-02 0.66606714E-02 0.70033042E-02 0.73636876E-02 0.77427615E-02 0.81415187E-02 0.85610085E-02 0.90023407E-02 0.94666892E-02 0.99552973E-02 0.10469482E-01 0.11010640E-01 0.11580253E-01 0.12179896E-01 0.12811241E-01 0.13476071E-01 0.14176283E-01 0.14913901E-01 0.15691089E-01 0.16510160E-01 0.17373593E-01 0.18284048E-01 0.19244386E-01 0.20257687E-01 0.21327274E-01 0.22456741E-01 0.23649984E-01 0.24911234E-01 0.26245097E-01 0.27656603E-01 0.29151253E-01 0.30735086E-01 0.32414746E-01 0.34197563E-01 0.36091651E-01 0.38106012E-01 0.40250667E-01 0.42536806E-01 0.44976957E-01 0.47585194E-01 0.50377368E-01 0.53371391E-01 0.56587559E-01 0.60048939E-01 0.63781814E-01 0.67816218E-01 0.72186559E-01 0.76932350E-01 0.82099071E-01 0.87739177E-01 0.93913279E-01 0.10069151E+00 0.10815510E+00 0.11639822E+00 0.12552995E+00 0.13567662E+00 0.14698414E+00 0.15962054E+00 0.17377820E+00 0.18967577E+00 0.20755883E+00 0.22769889E+00 0.25038909E+00 0.27593509E+00 0.30463861E+00 0.33677074E+00 0.37253142E+00 0.41199204E+00 0.45501937E+00 0.50118333E+00 0.54965814E+00 0.59913844E+00 0.64780563E+00 0.69339195E+00 0.73338728E+00 0.76540331E+00 0.78763464E+00 0.79923761E+00 0.80031050E+00 0.79142197E+00 0.77336175E+00 0.74709525E+00 0.71372456E+00 0.67444700E+00 0.63051257E+00 0.58318228E+00 0.53368933E+00 0.48320342E+00 0.43280173E+00 0.38344505E+00 0.33596053E+00 0.29103082E+00 0.24918921E+00 0.21082052E+00 0.17616690E+00 0.14533798E+00 0.11832451E+00 0.95014762E-01 0.75212752E-01 0.58657410E-01 0.45041885E-01 0.34032067E-01 0.25283589E-01 0.18456651E-01 0.13228185E-01 0.93010933E-02 0.64104745E-02 0.43269978E-02 0.28577345E-02 0.18449012E-02 0.11630405E-02 0.71518231E-03 0.42849092E-03 0.24982907E-03 0.14156724E-03 0.77859027E-04 0.41500457E-04 0.21405576E-04 0.10666441E-04 0.51260171E-05 0.23711502E-05 0.10535947E-05 0.44884259E-06 0.18294297E-06 0.71173128E-07 0.26364073E-07 0.92741189E-08 0.30893375E-08 0.97186014E-09 0.28726160E-09 0.79033310E-10 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Wavefunction 5P 1 4.00 0.10223330E-10 0.11298527E-10 0.12486803E-10 0.13800052E-10 0.15251416E-10 0.16855421E-10 0.18628121E-10 0.20587258E-10 0.22752439E-10 0.25145333E-10 0.27789891E-10 0.30712580E-10 0.33942650E-10 0.37512429E-10 0.41457646E-10 0.45817785E-10 0.50636483E-10 0.55961969E-10 0.61847540E-10 0.68352103E-10 0.75540756E-10 0.83485447E-10 0.92265688E-10 0.10196936E-09 0.11269357E-09 0.12454565E-09 0.13764423E-09 0.15212040E-09 0.16811904E-09 0.18580028E-09 0.20534107E-09 0.22693697E-09 0.25080414E-09 0.27718145E-09 0.30633287E-09 0.33855018E-09 0.37415582E-09 0.41350613E-09 0.45699494E-09 0.50505752E-09 0.55817489E-09 0.61687865E-09 0.68175634E-09 0.75345729E-09 0.83269908E-09 0.92027481E-09 0.10170610E-08 0.11240262E-08 0.12422411E-08 0.13728887E-08 0.15172766E-08 0.16768500E-08 0.18532059E-08 0.20481092E-08 0.22635108E-08 0.25015663E-08 0.27646583E-08 0.30554200E-08 0.33767613E-08 0.37318984E-08 0.41243855E-08 0.45581510E-08 0.50375359E-08 0.55673382E-08 0.61528602E-08 0.67999622E-08 0.75151204E-08 0.83054926E-08 0.91789888E-08 0.10144352E-07 0.11211242E-07 0.12390339E-07 0.13693442E-07 0.15133594E-07 0.16725208E-07 0.18484214E-07 0.20428215E-07 0.22576669E-07 0.24951079E-07 0.27575206E-07 0.30475316E-07 0.33680433E-07 0.37222635E-07 0.41137374E-07 0.45463829E-07 0.50245302E-07 0.55529646E-07 0.61369750E-07 0.67824063E-07 0.74957182E-07 0.82840498E-07 0.91552909E-07 0.10118161E-06 0.11182298E-06 0.12358350E-06 0.13658089E-06 0.15094523E-06 0.16682028E-06 0.18436492E-06 0.20375474E-06 0.22518382E-06 0.24886661E-06 0.27504013E-06 0.30396636E-06 0.33593478E-06 0.37126534E-06 0.41031166E-06 0.45346451E-06 0.50115579E-06 0.55386280E-06 0.61211306E-06 0.67648955E-06 0.74763657E-06 0.82626619E-06 0.91316536E-06 0.10092038E-05 0.11153427E-05 0.12326443E-05 0.13622826E-05 0.15055551E-05 0.16638957E-05 0.18388891E-05 0.20322867E-05 0.22460241E-05 0.24822405E-05 0.27433000E-05 0.30318153E-05 0.33506740E-05 0.37030674E-05 0.40925222E-05 0.45229364E-05 0.49986176E-05 0.55243266E-05 0.61053248E-05 0.67474271E-05 0.74570598E-05 0.82413252E-05 0.91080723E-05 0.10065976E-04 0.11124623E-04 0.12294609E-04 0.13587643E-04 0.15016666E-04 0.16595981E-04 0.18341393E-04 0.20270371E-04 0.22402221E-04 0.24758279E-04 0.27362124E-04 0.30239817E-04 0.33420159E-04 0.36934978E-04 0.40819452E-04 0.45112456E-04 0.49856957E-04 0.55100437E-04 0.60895375E-04 0.67299765E-04 0.74377704E-04 0.82200027E-04 0.90845021E-04 0.10039920E-03 0.11095819E-03 0.12262766E-03 0.13552439E-03 0.14977746E-03 0.16552950E-03 0.18293815E-03 0.20217763E-03 0.22344048E-03 0.24693949E-03 0.27290981E-03 0.30161134E-03 0.33333129E-03 0.36838709E-03 0.40712952E-03 0.44994626E-03 0.49726577E-03 0.54956152E-03 0.60735678E-03 0.67122985E-03 0.74181980E-03 0.81983289E-03 0.90604963E-03 0.10013326E-02 0.11066349E-02 0.12230101E-02 0.13516222E-02 0.14937577E-02 0.16508382E-02 0.18244347E-02 0.20162833E-02 0.22283024E-02 0.24626118E-02 0.27215543E-02 0.30077184E-02 0.33239644E-02 0.36734529E-02 0.40596761E-02 0.44864930E-02 0.49581669E-02 0.54794085E-02 0.60554225E-02 0.66919588E-02 0.73953700E-02 0.81726738E-02 0.90316228E-02 0.99807806E-02 0.11029607E-01 0.12188549E-01 0.13469147E-01 0.14884145E-01 0.16447616E-01 0.18175102E-01 0.20083762E-01 0.22192540E-01 0.24522353E-01 0.27096287E-01 0.29939827E-01 0.33081100E-01 0.36551146E-01 0.40384218E-01 0.44618116E-01 0.49294544E-01 0.54459519E-01 0.60163817E-01 0.66463459E-01 0.73420263E-01 0.81102444E-01 0.89585273E-01 0.98951809E-01 0.10929367E+00 0.12071188E+00 0.13331766E+00 0.14723322E+00 0.16259231E+00 0.17954040E+00 0.19823398E+00 0.21883854E+00 0.24152418E+00 0.26645743E+00 0.29378731E+00 0.32362282E+00 0.35599876E+00 0.39082652E+00 0.42782843E+00 0.46645899E+00 0.50582648E+00 0.54464485E+00 0.58126648E+00 0.61385765E+00 0.64075023E+00 0.66088123E+00 0.67395898E+00 0.68007643E+00 0.67946645E+00 0.67247760E+00 0.65955941E+00 0.64124576E+00 0.61813713E+00 0.59088250E+00 0.56016173E+00 0.52666885E+00 0.49109676E+00 0.45412351E+00 0.41639988E+00 0.37853887E+00 0.34110636E+00 0.30461315E+00 0.26950833E+00 0.23617408E+00 0.20492185E+00 0.17599036E+00 0.14954524E+00 0.12568080E+00 0.10442368E+00 0.85738502E-01 0.69535233E-01 0.55677968E-01 0.43994684E-01 0.34287451E-01 0.26342567E-01 0.19940100E-01 0.14862389E-01 0.10901174E-01 0.78631497E-02 0.55738557E-02 0.38799688E-02 0.26501455E-02 0.17746466E-02 0.11640203E-02 0.74711820E-03 0.46876065E-03 0.28713419E-03 0.17150492E-03 0.99791986E-04 0.56494936E-04 0.31073671E-04 0.16580039E-04 0.85682767E-05 0.42813766E-05 0.20648193E-05 0.95934193E-06 0.42854371E-06 0.18367057E-06 0.75358583E-07 0.29531124E-07 0.11017495E-07 0.38965945E-08 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 Wavefunction 5D 2 1.00 0.11976212E-16 0.13914373E-16 0.16166195E-16 0.18782439E-16 0.21822080E-16 0.25353640E-16 0.29456727E-16 0.34223835E-16 0.39762423E-16 0.46197344E-16 0.53673657E-16 0.62359892E-16 0.72451858E-16 0.84177050E-16 0.97799779E-16 0.11362713E-15 0.13201589E-15 0.15338059E-15 0.17820282E-15 0.20704213E-15 0.24054864E-15 0.27947765E-15 0.32470670E-15 0.37725536E-15 0.43830820E-15 0.50924148E-15 0.59165419E-15 0.68740409E-15 0.79864961E-15 0.92789847E-15 0.10780642E-14 0.12525319E-14 0.14552345E-14 0.16907412E-14 0.19643611E-14 0.22822620E-14 0.26516101E-14 0.30807314E-14 0.35792992E-14 0.41585524E-14 0.48315486E-14 0.56134586E-14 0.65219084E-14 0.75773765E-14 0.88036555E-14 0.10228388E-13 0.11883692E-13 0.13806880E-13 0.16041306E-13 0.18637339E-13 0.21653499E-13 0.25157776E-13 0.29229166E-13 0.33959446E-13 0.39455247E-13 0.45840457E-13 0.53259012E-13 0.61878144E-13 0.71892147E-13 0.83526758E-13 0.97044248E-13 0.11274933E-12 0.13099603E-12 0.15219568E-12 0.17682615E-12 0.20544267E-12 0.23869033E-12 0.27731860E-12 0.32219825E-12 0.37434096E-12 0.43492214E-12 0.50530744E-12 0.58708348E-12 0.68209369E-12 0.79247981E-12 0.92073018E-12 0.10697358E-11 0.12428557E-11 0.14439924E-11 0.16776798E-11 0.19491858E-11 0.22646308E-11 0.26311256E-11 0.30569318E-11 0.35516480E-11 0.41264263E-11 0.47942233E-11 0.55700928E-11 0.64715246E-11 0.75188388E-11 0.87356443E-11 0.10149371E-10 0.11791886E-10 0.13700217E-10 0.15917381E-10 0.18493359E-10 0.21486217E-10 0.24963422E-10 0.29003359E-10 0.33697095E-10 0.39150438E-10 0.45486319E-10 0.52847562E-10 0.61400106E-10 0.71336744E-10 0.82881470E-10 0.96294528E-10 0.11187828E-09 0.12998401E-09 0.15101987E-09 0.17546005E-09 0.20385548E-09 0.23684627E-09 0.27517609E-09 0.31970899E-09 0.37144882E-09 0.43156193E-09 0.50140339E-09 0.58254758E-09 0.67682367E-09 0.78635683E-09 0.91361619E-09 0.10614704E-08 0.12332525E-08 0.14328348E-08 0.16647162E-08 0.19341240E-08 0.22471310E-08 0.26107931E-08 0.30333081E-08 0.35242002E-08 0.40945352E-08 0.47571696E-08 0.55270404E-08 0.64215022E-08 0.74607176E-08 0.86681128E-08 0.10070905E-07 0.11700714E-07 0.13594281E-07 0.15794289E-07 0.18350331E-07 0.21320023E-07 0.24770307E-07 0.28778958E-07 0.33436337E-07 0.38847427E-07 0.45134201E-07 0.52438371E-07 0.60924581E-07 0.70784117E-07 0.82239222E-07 0.95548102E-07 0.11101074E-06 0.12897568E-06 0.14984785E-06 0.17409771E-06 0.20227183E-06 0.23500525E-06 0.27303575E-06 0.31722050E-06 0.36855533E-06 0.42819725E-06 0.49749044E-06 0.57799655E-06 0.67152993E-06 0.78019844E-06 0.90645095E-06 0.10531325E-05 0.12235484E-05 0.14215386E-05 0.16515642E-05 0.19188078E-05 0.22292904E-05 0.25900066E-05 0.30090822E-05 0.34959568E-05 0.40615967E-05 0.47187409E-05 0.54821876E-05 0.63691274E-05 0.73995288E-05 0.85965875E-05 0.99872468E-05 0.11602803E-04 0.13479605E-04 0.15659876E-04 0.18192650E-04 0.21134879E-04 0.24552705E-04 0.28522935E-04 0.33134765E-04 0.38491768E-04 0.44714201E-04 0.51941692E-04 0.60336342E-04 0.70086327E-04 0.81410078E-04 0.94561117E-04 0.10983366E-03 0.12756912E-03 0.14816362E-03 0.17207666E-03 0.19984125E-03 0.23207547E-03 0.26949597E-03 0.31293348E-03 0.36335074E-03 0.42186317E-03 0.48976271E-03 0.56854525E-03 0.65994223E-03 0.76595683E-03 0.88890566E-03 0.10314664E-02 0.11967324E-02 0.13882748E-02 0.16102140E-02 0.18672999E-02 0.21650034E-02 0.25096205E-02 0.29083883E-02 0.33696160E-02 0.39028313E-02 0.45189424E-02 0.52304171E-02 0.60514795E-02 0.69983223E-02 0.80893356E-02 0.93453487E-02 0.10789881E-01 0.12449397E-01 0.14353555E-01 0.16535443E-01 0.19031780E-01 0.21883064E-01 0.25133644E-01 0.28831682E-01 0.33028953E-01 0.37780461E-01 0.43143779E-01 0.49178074E-01 0.55942743E-01 0.63495578E-01 0.71890401E-01 0.81174119E-01 0.91383178E-01 0.10253943E+00 0.11464555E+00 0.12768010E+00 0.14159272E+00 0.15629969E+00 0.17168068E+00 0.18757727E+00 0.20379403E+00 0.22010303E+00 0.23625226E+00 0.25197800E+00 0.26702079E+00 0.28114364E+00 0.29415015E+00 0.30589969E+00 0.31631604E+00 0.32538655E+00 0.33314979E+00 0.33967265E+00 0.34502169E+00 0.34923930E+00 0.35233909E+00 0.35433069E+00 0.35525110E+00 0.35515067E+00 0.35407205E+00 0.35204416E+00 0.34907903E+00 0.34517108E+00 0.34029889E+00 0.33442923E+00 0.32752243E+00 0.31953876E+00 0.31044485E+00 0.30022008E+00 0.28886237E+00 0.27639329E+00 0.26286221E+00 0.24834928E+00 0.23296698E+00 0.21685984E+00 0.20020277E+00 0.18319670E+00 0.16606264E+00 0.14903381E+00 0.13234632E+00 0.11622896E+00 0.10089299E+00 0.86522515E-01 0.73266587E-01 0.61233426E-01 0.50487483E-01 0.41049411E-01 0.32898846E-01 0.25979571E-01 0.20206423E-01 0.15473180E-01 0.11660641E-01 0.86442327E-02 0.63005948E-02 0.45128508E-02 0.31741914E-02 0.21910839E-02 0.14812651E-02 0.98014812E-03 0.63540936E-03 0.40345864E-03 0.25062310E-03 0.15211202E-03 0.90056629E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 From oleg.yazyev at epfl.ch Sat Sep 4 09:12:37 2004 From: oleg.yazyev at epfl.ch (Oleg Yazyev) Date: Sat, 4 Sep 2004 09:12:37 +0200 Subject: [CPMD-list] how use pseudopotential in Giannozzi's format In-Reply-To: References: <200409031000.MAA35912@cpmd.org> Message-ID: <173852680890.20040904091237@epfl.ch> Dear Eduardo, Friday, September 3, 2004, 6:36:48 PM, you wrote: EAMP> Hello, EAMP> I need to run CPMD with a pseudopotential generated with the code of EAMP> Paolo Giannozzi. (file Te.pz-mt_spd.NC) EAMP> I tested this file with the codes FPMD and PWSCF (converted to format EAMP> UPF). EAMP> I am unable to use it with CPMD, probably because the format isno correct. EAMP> question 1) Can I use the file directly or using any tool to convert to EAMP> the CPMD format (what is the native CPMD format?) There is the tool called ps2cp in the package of Paolo Giannozzi. It converts his format to CPMD format w/o any problem. Don't forget to specify pseudo wafunction file (not all-electron) when it requests for the wavefunction file. -- Best regards, Oleg ______________________________________________________ Oleg Yazyev Institute of Molecular and Biological Chemistry Swiss Federal Institute of Technology in Lausanne (EPFL) EPFL - BCH CH-1015 Lausanne (Switzerland) Tel.: +41 21 693 9881 E-mail: oleg.yazyev at epfl.ch WWW: http://icmbcu001.epfl.ch/yazyev/index.html _______________________________________________________ From oleg.yazyev at epfl.ch Sat Sep 4 09:15:05 2004 From: oleg.yazyev at epfl.ch (Oleg Yazyev) Date: Sat, 4 Sep 2004 09:15:05 +0200 Subject: [CPMD-list] how use pseudopotential in Giannozzi's format In-Reply-To: References: <200409031000.MAA35912@cpmd.org> Message-ID: <92852828406.20040904091505@epfl.ch> Dear Eduardo, EAMP> question 2) Can CPMD use a Giannozzi's pseudopotential with a non-linear EAMP> core correction? Yes, as far as I remember (but not sure). -- Best regards, Oleg ______________________________________________________ Oleg Yazyev Institute of Molecular and Biological Chemistry Swiss Federal Institute of Technology in Lausanne (EPFL) EPFL - BCH CH-1015 Lausanne (Switzerland) Tel.: +41 21 693 9881 E-mail: oleg.yazyev at epfl.ch WWW: http://icmbcu001.epfl.ch/yazyev/index.html _______________________________________________________ From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sat Sep 4 14:42:16 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sat, 4 Sep 2004 14:42:16 +0200 (CEST) Subject: [CPMD-list] how use pseudopotential in Giannozzi's format In-Reply-To: Message-ID: On Fri, 3 Sep 2004, Eduardo Ariel Menendez P wrote: dear eduardo, EM> EM> Hello, EM> EM> I need to run CPMD with a pseudopotential generated with the code of EM> Paolo Giannozzi. (file Te.pz-mt_spd.NC) EM> I tested this file with the codes FPMD and PWSCF (converted to format EM> UPF). EM> I am unable to use it with CPMD, probably because the format isno correct. this is a correct observation. EM> question 1) Can I use the file directly or using any tool to convert to EM> the CPMD format (what is the native CPMD format?) the gianozzi package comes with a tool, ps2cp, to convert the ncpp format to the cpmd format. although the pseudopotential file should have all information required, this converter needs the pseudowavefunctions calculated separately (for some historical reasons, as paolo gianozzi explained told me). so you will have to regenerate the pseudopotential from the parameters you have used and also calculate the corresponding pseudowavefunctions. you may want to have a look at the attached 'driver' script, which i am currently using for pseudopotential generation with that package. since everything is done from a single script, chances are smaller to accidentally pick up the wrong file (e.g. the all-electron wavefunction file instead of the pseudo-wavefunction file for the pseudopotential conversion). EM> EM> question 2) Can CPMD use a Giannozzi's pseudopotential with a non-linear EM> core correction? should be doable. at least for my tests the resulting pseudopotentials match the ones created with the program from juerg hutters homepage and the fhiPP98 package within the limits of what can be expected from different codes. regards, axel. EM> Thanks EM> EM> Eduardo A. Menendez Proupin EM> Department of Physics EM> Faculty of Science EM> University of Chile EM> Las Palmeras 3425 EM> ?u?oa, Santiago EM> Chile EM> Phone: 56+2+678 74 11 EM> http://fisica.ciencias.uchile.cl/~emenendez/ EM> EM> EM> Follows my input file, output file, and pseudopotential files. EM> EM> &CPMD EM> OPTIMIZE WAVEFUNCTION EM> MAXSTEP EM> 1000 EM> &END EM> EM> EM> &DFT EM> NEWCODE EM> FUNCTIONAL LDA EM> GC-CUTOFF EM> 0.1E-07 EM> &END EM> EM> &SYSTEM EM> ANGSTROM EM> SYMMETRY EM> 2 EM> CELL EM> 6.481 1.0 1.0 0 0 0 EM> CUTOFF EM> 12.0 EM> CHARGE EM> 0.0 EM> EM> &END EM> EM> EM> &ATOMS EM> *Cd.pz-mt.UPF KLEINMAN-BYLANDER UPF EM> LMAX=D LOC=P EM> 1 EM> 0.000000 0.000000 0.000000 EM> *Te.pz-mt_spd.NC KLEINMAN-BYLANDER EM> LMAX=D LOC=P EM> 1 EM> 1.62025 1.62025 1.62025 EM> &END EM> EM> Output file EM> EM> EM> PROGRAM CPMD STARTED AT: Fri Sep 3 12:30:27 2004 EM> EM> EM> EM> ****** ****** **** **** ****** EM> ******* ******* ********** ******* EM> *** ** *** ** **** ** ** *** EM> ** ** *** ** ** ** ** ** EM> ** ******* ** ** ** ** EM> *** ****** ** ** ** *** EM> ******* ** ** ** ******* EM> ****** ** ** ** ****** EM> EM> VERSION 3.9.1 EM> EM> COPYRIGHT EM> IBM RESEARCH DIVISION EM> MPI FESTKOERPERFORSCHUNG STUTTGART EM> EM> The CPMD consortium EM> WWW: http://www.cpmd.org EM> Mailinglist: cpmd-list at cpmd.org EM> E-mail: cpmd at cpmd.org EM> EM> EM> *** Aug 13 2004 -- 13:52:08 *** EM> EM> THE INPUT FILE IS: cdte.tegia.inp EM> THIS JOB RUNS ON: EM> THE CURRENT DIRECTORY IS: EM> /home/eariel/mycpmd/CdTe EM> THE TEMPORARY DIRECTORY IS: EM> /home/eariel/mycpmd/CdTe EM> THE PROCESS ID IS: 3130 EM> THE JOB WAS SUBMITTED BY: eariel EM> EM> EM> SINGLE POINT DENSITY OPTIMIZATION EM> EM> PATH TO THE RESTART FILES: ./ EM> GRAM-SCHMIDT ORTHOGONALIZATION EM> MAXIMUM NUMBER OF STEPS: 1000 STEPS EM> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS EM> STORE INTERMEDIATE RESULTS EVERY 10001 STEPS EM> NUMBER OF DISTINCT RESTART FILES: 1 EM> TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR EM> FICTITIOUS ELECTRON MASS: 400.0000 EM> TIME STEP FOR ELECTRONS: 5.0000 EM> TIME STEP FOR IONS: 5.0000 EM> CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 EM> WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS EM> THRESHOLD FOR THE WF-HESSIAN IS 0.5000 EM> MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS: 10 EM> STEPS UNTIL DIIS RESET ON POOR PROGRESS: 10 EM> FULL ELECTRONIC GRADIENT IS USED EM> SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS EM> NUMBER OF SPLINE POINTS: 5000 EM> EM> EXCHANGE CORRELATION FUNCTIONALS EM> LDA EXCHANGE: NONE EM> LDA XC THROUGH PADE APPROXIMATION EM> S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) EM> EM> *** DETSP| THE NEW SIZE OF THE PROGRAM IS 2012/ 23160 kBYTES *** EM> RECPNEW| &ATOM SECTION NOT FOUND EM> EM> EM> PROGRAM STOPS IN SUBROUTINE RECPNEW| EM> EM> Pseudopotential file for Te follows (in Giannozzi's format): EM> EM> slapz EM> 'Te' 6.0 2 0 0 .T. 1 .F.! MT cc1.00 5S2.00 Rc=1.73 5P3.00 Rc=1.91 5D1.00 Rc=4.48 EM> 52.00 -8.0000 0.050000 321 3 EM> Pseudopot. l=0 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 0.10548778E+01 EM> 0.10548778E+01 0.10548778E+01 0.10548778E+01 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0.10548769E+01 0.10548768E+01 0.10548767E+01 EM> 0.10548766E+01 0.10548765E+01 0.10548763E+01 0.10548762E+01 EM> 0.10548760E+01 0.10548758E+01 0.10548756E+01 0.10548754E+01 EM> 0.10548752E+01 0.10548749E+01 0.10548746E+01 0.10548743E+01 EM> 0.10548739E+01 0.10548735E+01 0.10548730E+01 0.10548726E+01 EM> 0.10548720E+01 0.10548714E+01 0.10548707E+01 0.10548700E+01 EM> 0.10548692E+01 0.10548683E+01 0.10548673E+01 0.10548662E+01 EM> 0.10548650E+01 0.10548636E+01 0.10548621E+01 0.10548605E+01 EM> 0.10548586E+01 0.10548566E+01 0.10548544E+01 0.10548519E+01 EM> 0.10548492E+01 0.10548462E+01 0.10548428E+01 0.10548391E+01 EM> 0.10548350E+01 0.10548305E+01 0.10548255E+01 0.10548199E+01 EM> 0.10548137E+01 0.10548069E+01 0.10547993E+01 0.10547909E+01 EM> 0.10547816E+01 0.10547713E+01 0.10547599E+01 0.10547472E+01 EM> 0.10547330E+01 0.10547173E+01 0.10546999E+01 0.10546805E+01 EM> 0.10546589E+01 0.10546348E+01 0.10546079E+01 0.10545780E+01 EM> 0.10545446E+01 0.10545072E+01 0.10544653E+01 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-0.59203422E+01 -0.59203423E+01 -0.59203425E+01 EM> -0.59203426E+01 -0.59203428E+01 -0.59203430E+01 -0.59203432E+01 EM> -0.59203435E+01 -0.59203438E+01 -0.59203441E+01 -0.59203444E+01 EM> -0.59203448E+01 -0.59203452E+01 -0.59203456E+01 -0.59203461E+01 EM> -0.59203467E+01 -0.59203473E+01 -0.59203480E+01 -0.59203487E+01 EM> -0.59203495E+01 -0.59203505E+01 -0.59203515E+01 -0.59203526E+01 EM> -0.59203538E+01 -0.59203552E+01 -0.59203567E+01 -0.59203583E+01 EM> -0.59203602E+01 -0.59203622E+01 -0.59203644E+01 -0.59203669E+01 EM> -0.59203696E+01 -0.59203727E+01 -0.59203760E+01 -0.59203797E+01 EM> -0.59203838E+01 -0.59203883E+01 -0.59203933E+01 -0.59203988E+01 EM> -0.59204049E+01 -0.59204116E+01 -0.59204191E+01 -0.59204273E+01 EM> -0.59204364E+01 -0.59204464E+01 -0.59204575E+01 -0.59204698E+01 EM> -0.59204833E+01 -0.59204983E+01 -0.59205148E+01 -0.59205331E+01 EM> -0.59205533E+01 -0.59205756E+01 -0.59206003E+01 -0.59206275E+01 EM> -0.59206577E+01 -0.59206909E+01 -0.59207277E+01 -0.59207683E+01 EM> -0.59208132E+01 -0.59208628E+01 -0.59209176E+01 -0.59209781E+01 EM> -0.59210449E+01 -0.59211188E+01 -0.59212004E+01 -0.59212905E+01 EM> -0.59213900E+01 -0.59214999E+01 -0.59216213E+01 -0.59217553E+01 EM> -0.59219032E+01 -0.59220666E+01 -0.59222469E+01 -0.59224459E+01 EM> -0.59226655E+01 -0.59229079E+01 -0.59231752E+01 -0.59234701E+01 EM> -0.59237953E+01 -0.59241538E+01 -0.59245490E+01 -0.59249844E+01 EM> -0.59254641E+01 -0.59259922E+01 -0.59265735E+01 -0.59272131E+01 EM> -0.59279164E+01 -0.59286894E+01 -0.59295384E+01 -0.59304702E+01 EM> -0.59314922E+01 -0.59326120E+01 -0.59338378E+01 -0.59351781E+01 EM> -0.59366417E+01 -0.59382378E+01 -0.59399754E+01 -0.59418635E+01 EM> -0.59439107E+01 -0.59461251E+01 -0.59485132E+01 -0.59510803E+01 EM> -0.59538288E+01 -0.59567580E+01 -0.59598626E+01 -0.59631312E+01 EM> -0.59665444E+01 -0.59700728E+01 -0.59736739E+01 -0.59772883E+01 EM> -0.59808361E+01 -0.59842115E+01 -0.59872767E+01 -0.59898554E+01 EM> -0.59917257E+01 -0.59926121E+01 -0.59921792E+01 -0.59900270E+01 EM> -0.59856904E+01 -0.59786448E+01 -0.59683216E+01 -0.59541348E+01 EM> -0.59355197E+01 -0.59118247E+01 -0.58828826E+01 -0.58484633E+01 EM> -0.58086637E+01 -0.57639891E+01 -0.57155968E+01 -0.56439013E+01 EM> -0.55502815E+01 -0.54361441E+01 -0.53029718E+01 -0.51524183E+01 EM> -0.49863739E+01 -0.48070392E+01 -0.46169877E+01 -0.44191967E+01 EM> -0.42170285E+01 -0.40141425E+01 -0.38143206E+01 -0.36211904E+01 EM> -0.34378340E+01 -0.32662901E+01 -0.31070094E+01 -0.29584583E+01 EM> -0.28173836E+01 -0.26808944E+01 -0.25501453E+01 -0.24257731E+01 EM> -0.23074667E+01 -0.21949302E+01 -0.20878822E+01 -0.19860549E+01 EM> -0.18891939E+01 -0.17970568E+01 -0.17094133E+01 -0.16260443E+01 EM> -0.15467411E+01 -0.14713057E+01 -0.13995492E+01 -0.13312924E+01 EM> -0.12663645E+01 -0.12046032E+01 -0.11458540E+01 -0.10899701E+01 EM> -0.10368116E+01 -0.98624572E+00 -0.93814598E+00 -0.89239209E+00 EM> -0.84886964E+00 -0.80746982E+00 -0.76808907E+00 -0.73062895E+00 EM> -0.69499578E+00 -0.66110044E+00 -0.62885820E+00 -0.59818841E+00 EM> -0.56901441E+00 -0.54126323E+00 -0.51486549E+00 -0.48975518E+00 EM> -0.46586952E+00 -0.44314878E+00 -0.42153614E+00 -0.40097757E+00 EM> -0.38142165E+00 -0.36281949E+00 -0.34512457E+00 -0.32829268E+00 EM> -0.31228166E+00 -0.29705150E+00 -0.28256413E+00 -0.26878331E+00 EM> -0.25567460E+00 -0.24320520E+00 -0.23134394E+00 -0.22006116E+00 EM> -0.20932865E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703160E+00 0.42703160E+00 EM> 0.42703160E+00 0.42703160E+00 0.42703159E+00 0.42703159E+00 EM> 0.42703159E+00 0.42703159E+00 0.42703159E+00 0.42703159E+00 EM> 0.42703159E+00 0.42703159E+00 0.42703159E+00 0.42703159E+00 EM> 0.42703158E+00 0.42703158E+00 0.42703158E+00 0.42703158E+00 EM> 0.42703158E+00 0.42703157E+00 0.42703157E+00 0.42703157E+00 EM> 0.42703157E+00 0.42703156E+00 0.42703156E+00 0.42703155E+00 EM> 0.42703155E+00 0.42703154E+00 0.42703154E+00 0.42703153E+00 EM> 0.42703152E+00 0.42703151E+00 0.42703151E+00 0.42703150E+00 EM> 0.42703148E+00 0.42703147E+00 0.42703146E+00 0.42703144E+00 EM> 0.42703143E+00 0.42703141E+00 0.42703139E+00 0.42703137E+00 EM> 0.42703134E+00 0.42703131E+00 0.42703128E+00 0.42703125E+00 EM> 0.42703121E+00 0.42703117E+00 0.42703113E+00 0.42703108E+00 EM> 0.42703102E+00 0.42703096E+00 0.42703090E+00 0.42703082E+00 EM> 0.42703074E+00 0.42703065E+00 0.42703055E+00 0.42703044E+00 EM> 0.42703032E+00 0.42703018E+00 0.42703004E+00 0.42702987E+00 EM> 0.42702969E+00 0.42702949E+00 0.42702927E+00 0.42702902E+00 EM> 0.42702875E+00 0.42702845E+00 0.42702812E+00 0.42702775E+00 EM> 0.42702735E+00 0.42702690E+00 0.42702640E+00 0.42702586E+00 EM> 0.42702525E+00 0.42702459E+00 0.42702385E+00 0.42702303E+00 EM> 0.42702213E+00 0.42702113E+00 0.42702003E+00 0.42701882E+00 EM> 0.42701747E+00 0.42701599E+00 0.42701435E+00 0.42701253E+00 EM> 0.42701052E+00 0.42700831E+00 0.42700586E+00 0.42700315E+00 EM> 0.42700016E+00 0.42699685E+00 0.42699320E+00 0.42698916E+00 EM> 0.42698470E+00 0.42697976E+00 0.42697431E+00 0.42696829E+00 EM> 0.42696163E+00 0.42695427E+00 0.42694614E+00 0.42693715E+00 EM> 0.42692722E+00 0.42691624E+00 0.42690411E+00 0.42689070E+00 EM> 0.42687589E+00 0.42685951E+00 0.42684141E+00 0.42682141E+00 EM> 0.42679931E+00 0.42677489E+00 0.42674789E+00 0.42671806E+00 EM> 0.42668510E+00 0.42664866E+00 0.42660840E+00 0.42656391E+00 EM> 0.42651474E+00 0.42646040E+00 0.42640035E+00 0.42633400E+00 EM> 0.42626067E+00 0.42617964E+00 0.42609010E+00 0.42599115E+00 EM> 0.42588181E+00 0.42576100E+00 0.42562750E+00 0.42547999E+00 EM> 0.42531700E+00 0.42513692E+00 0.42493795E+00 0.42471811E+00 EM> 0.42447524E+00 0.42420692E+00 0.42391050E+00 0.42358305E+00 EM> 0.42322133E+00 0.42282179E+00 0.42238049E+00 0.42189310E+00 EM> 0.42135485E+00 0.42076046E+00 0.42010414E+00 0.41937951E+00 EM> 0.41857954E+00 0.41769650E+00 0.41672188E+00 0.41564634E+00 EM> 0.41445961E+00 0.41315043E+00 0.41170642E+00 0.41011405E+00 EM> 0.40835846E+00 0.40642344E+00 0.40429126E+00 0.40194255E+00 EM> 0.39935624E+00 0.39650939E+00 0.39337709E+00 0.38993236E+00 EM> 0.38614603E+00 0.38198664E+00 0.37742039E+00 0.37241108E+00 EM> 0.36692010E+00 0.36090644E+00 0.35432683E+00 0.34713586E+00 EM> 0.33928627E+00 0.33072933E+00 0.32141536E+00 0.31129443E+00 EM> 0.30031728E+00 0.28843645E+00 0.27560779E+00 0.26179219E+00 EM> 0.24695779E+00 0.23108260E+00 0.21415753E+00 0.19619008E+00 EM> 0.17720837E+00 0.15726585E+00 0.13644638E+00 0.11486979E+00 EM> 0.92697499E-01 0.70138242E-01 0.47465389E-01 0.31607577E-01 EM> 0.20701954E-01 0.13328891E-01 0.84302744E-02 0.52336790E-02 EM> 0.31863832E-02 0.19005639E-02 0.11094122E-02 0.63303822E-03 EM> 0.35266693E-03 0.19157595E-03 0.10133868E-03 0.52126316E-04 EM> 0.26034403E-04 0.12606048E-04 0.59081504E-05 0.26756716E-05 EM> 0.11688389E-05 0.49159967E-06 0.19868198E-06 0.77003138E-07 EM> 0.28558198E-07 0.10112277E-07 0.34106571E-08 0.10930059E-08 EM> 0.33195047E-09 0.95280697E-10 0.25773416E-10 0.65503593E-11 EM> 0.15592184E-11 0.34645494E-12 0.71607094E-13 0.13715782E-13 EM> 0.24251606E-14 0.39417937E-15 0.58641641E-16 0.79382728E-17 EM> 0.97040451E-18 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 EM> Wavefunction 5S EM> 0 2.00 EM> 0.11078673E-05 0.11646689E-05 0.12243827E-05 0.12871582E-05 EM> 0.13531522E-05 0.14225298E-05 0.14954644E-05 0.15721385E-05 EM> 0.16527438E-05 0.17374818E-05 0.18265644E-05 0.19202143E-05 EM> 0.20186658E-05 0.21221651E-05 0.22309708E-05 0.23453551E-05 EM> 0.24656040E-05 0.25920182E-05 0.27249139E-05 0.28646232E-05 EM> 0.30114956E-05 0.31658982E-05 0.33282173E-05 0.34988587E-05 EM> 0.36782490E-05 0.38668368E-05 0.40650938E-05 0.42735156E-05 EM> 0.44926235E-05 0.47229652E-05 0.49651168E-05 0.52196838E-05 EM> 0.54873027E-05 0.57686427E-05 0.60644073E-05 0.63753362E-05 EM> 0.67022066E-05 0.70458361E-05 0.74070839E-05 0.77868532E-05 EM> 0.81860937E-05 0.86058037E-05 0.90470327E-05 0.95108840E-05 EM> 0.99985174E-05 0.10511152E-04 0.11050071E-04 0.11616620E-04 EM> 0.12212217E-04 0.12838351E-04 0.13496587E-04 0.14188572E-04 EM> 0.14916035E-04 0.15680797E-04 0.16484768E-04 0.17329961E-04 EM> 0.18218487E-04 0.19152568E-04 0.20134542E-04 0.21166862E-04 EM> 0.22252110E-04 0.23393000E-04 0.24592385E-04 0.25853264E-04 EM> 0.27178789E-04 0.28572275E-04 0.30037207E-04 0.31577248E-04 EM> 0.33196248E-04 0.34898256E-04 0.36687528E-04 0.38568538E-04 EM> 0.40545990E-04 0.42624827E-04 0.44810249E-04 0.47107720E-04 EM> 0.49522985E-04 0.52062083E-04 0.54731364E-04 0.57537501E-04 EM> 0.60487513E-04 0.63588775E-04 0.66849042E-04 0.70276467E-04 EM> 0.73879620E-04 0.77667510E-04 0.81649611E-04 0.85835878E-04 EM> 0.90236780E-04 0.94863321E-04 0.99727071E-04 0.10484019E-03 EM> 0.11021547E-03 0.11586634E-03 0.12180694E-03 0.12805212E-03 EM> 0.13461750E-03 0.14151950E-03 0.14877537E-03 0.15640326E-03 EM> 0.16442224E-03 0.17285237E-03 0.18171472E-03 0.19103145E-03 EM> 0.20082587E-03 0.21112247E-03 0.22194698E-03 0.23332649E-03 EM> 0.24528944E-03 0.25786576E-03 0.27108688E-03 0.28498588E-03 EM> 0.29959751E-03 0.31495831E-03 0.33110668E-03 0.34808303E-03 EM> 0.36592979E-03 0.38469160E-03 0.40441538E-03 0.42515045E-03 EM> 0.44694868E-03 0.46986457E-03 0.49395544E-03 0.51928154E-03 EM> 0.54590621E-03 0.57389605E-03 0.60332106E-03 0.63425483E-03 EM> 0.66677476E-03 0.70096217E-03 0.73690259E-03 0.77468594E-03 EM> 0.81440672E-03 0.85616433E-03 0.90006322E-03 0.94621326E-03 EM> 0.99472991E-03 0.10457346E-02 0.10993549E-02 0.11557252E-02 EM> 0.12149864E-02 0.12772870E-02 0.13427829E-02 0.14116382E-02 EM> 0.14840253E-02 0.15601254E-02 0.16401294E-02 0.17242376E-02 EM> 0.18126609E-02 0.19056209E-02 0.20033508E-02 0.21060957E-02 EM> 0.22141135E-02 0.23276752E-02 0.24470662E-02 0.25725863E-02 EM> 0.27045511E-02 0.28432925E-02 0.29891596E-02 0.31425198E-02 EM> 0.33037596E-02 0.34732856E-02 0.36515258E-02 0.38389306E-02 EM> 0.40359743E-02 0.42431557E-02 0.44610005E-02 0.46900619E-02 EM> 0.49309228E-02 0.51841970E-02 0.54505314E-02 0.57306076E-02 EM> 0.60251443E-02 0.63348992E-02 0.66606714E-02 0.70033042E-02 EM> 0.73636876E-02 0.77427615E-02 0.81415187E-02 0.85610085E-02 EM> 0.90023407E-02 0.94666892E-02 0.99552973E-02 0.10469482E-01 EM> 0.11010640E-01 0.11580253E-01 0.12179896E-01 0.12811241E-01 EM> 0.13476071E-01 0.14176283E-01 0.14913901E-01 0.15691089E-01 EM> 0.16510160E-01 0.17373593E-01 0.18284048E-01 0.19244386E-01 EM> 0.20257687E-01 0.21327274E-01 0.22456741E-01 0.23649984E-01 EM> 0.24911234E-01 0.26245097E-01 0.27656603E-01 0.29151253E-01 EM> 0.30735086E-01 0.32414746E-01 0.34197563E-01 0.36091651E-01 EM> 0.38106012E-01 0.40250667E-01 0.42536806E-01 0.44976957E-01 EM> 0.47585194E-01 0.50377368E-01 0.53371391E-01 0.56587559E-01 EM> 0.60048939E-01 0.63781814E-01 0.67816218E-01 0.72186559E-01 EM> 0.76932350E-01 0.82099071E-01 0.87739177E-01 0.93913279E-01 EM> 0.10069151E+00 0.10815510E+00 0.11639822E+00 0.12552995E+00 EM> 0.13567662E+00 0.14698414E+00 0.15962054E+00 0.17377820E+00 EM> 0.18967577E+00 0.20755883E+00 0.22769889E+00 0.25038909E+00 EM> 0.27593509E+00 0.30463861E+00 0.33677074E+00 0.37253142E+00 EM> 0.41199204E+00 0.45501937E+00 0.50118333E+00 0.54965814E+00 EM> 0.59913844E+00 0.64780563E+00 0.69339195E+00 0.73338728E+00 EM> 0.76540331E+00 0.78763464E+00 0.79923761E+00 0.80031050E+00 EM> 0.79142197E+00 0.77336175E+00 0.74709525E+00 0.71372456E+00 EM> 0.67444700E+00 0.63051257E+00 0.58318228E+00 0.53368933E+00 EM> 0.48320342E+00 0.43280173E+00 0.38344505E+00 0.33596053E+00 EM> 0.29103082E+00 0.24918921E+00 0.21082052E+00 0.17616690E+00 EM> 0.14533798E+00 0.11832451E+00 0.95014762E-01 0.75212752E-01 EM> 0.58657410E-01 0.45041885E-01 0.34032067E-01 0.25283589E-01 EM> 0.18456651E-01 0.13228185E-01 0.93010933E-02 0.64104745E-02 EM> 0.43269978E-02 0.28577345E-02 0.18449012E-02 0.11630405E-02 EM> 0.71518231E-03 0.42849092E-03 0.24982907E-03 0.14156724E-03 EM> 0.77859027E-04 0.41500457E-04 0.21405576E-04 0.10666441E-04 EM> 0.51260171E-05 0.23711502E-05 0.10535947E-05 0.44884259E-06 EM> 0.18294297E-06 0.71173128E-07 0.26364073E-07 0.92741189E-08 EM> 0.30893375E-08 0.97186014E-09 0.28726160E-09 0.79033310E-10 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 EM> Wavefunction 5P EM> 1 4.00 EM> 0.10223330E-10 0.11298527E-10 0.12486803E-10 0.13800052E-10 EM> 0.15251416E-10 0.16855421E-10 0.18628121E-10 0.20587258E-10 EM> 0.22752439E-10 0.25145333E-10 0.27789891E-10 0.30712580E-10 EM> 0.33942650E-10 0.37512429E-10 0.41457646E-10 0.45817785E-10 EM> 0.50636483E-10 0.55961969E-10 0.61847540E-10 0.68352103E-10 EM> 0.75540756E-10 0.83485447E-10 0.92265688E-10 0.10196936E-09 EM> 0.11269357E-09 0.12454565E-09 0.13764423E-09 0.15212040E-09 EM> 0.16811904E-09 0.18580028E-09 0.20534107E-09 0.22693697E-09 EM> 0.25080414E-09 0.27718145E-09 0.30633287E-09 0.33855018E-09 EM> 0.37415582E-09 0.41350613E-09 0.45699494E-09 0.50505752E-09 EM> 0.55817489E-09 0.61687865E-09 0.68175634E-09 0.75345729E-09 EM> 0.83269908E-09 0.92027481E-09 0.10170610E-08 0.11240262E-08 EM> 0.12422411E-08 0.13728887E-08 0.15172766E-08 0.16768500E-08 EM> 0.18532059E-08 0.20481092E-08 0.22635108E-08 0.25015663E-08 EM> 0.27646583E-08 0.30554200E-08 0.33767613E-08 0.37318984E-08 EM> 0.41243855E-08 0.45581510E-08 0.50375359E-08 0.55673382E-08 EM> 0.61528602E-08 0.67999622E-08 0.75151204E-08 0.83054926E-08 EM> 0.91789888E-08 0.10144352E-07 0.11211242E-07 0.12390339E-07 EM> 0.13693442E-07 0.15133594E-07 0.16725208E-07 0.18484214E-07 EM> 0.20428215E-07 0.22576669E-07 0.24951079E-07 0.27575206E-07 EM> 0.30475316E-07 0.33680433E-07 0.37222635E-07 0.41137374E-07 EM> 0.45463829E-07 0.50245302E-07 0.55529646E-07 0.61369750E-07 EM> 0.67824063E-07 0.74957182E-07 0.82840498E-07 0.91552909E-07 EM> 0.10118161E-06 0.11182298E-06 0.12358350E-06 0.13658089E-06 EM> 0.15094523E-06 0.16682028E-06 0.18436492E-06 0.20375474E-06 EM> 0.22518382E-06 0.24886661E-06 0.27504013E-06 0.30396636E-06 EM> 0.33593478E-06 0.37126534E-06 0.41031166E-06 0.45346451E-06 EM> 0.50115579E-06 0.55386280E-06 0.61211306E-06 0.67648955E-06 EM> 0.74763657E-06 0.82626619E-06 0.91316536E-06 0.10092038E-05 EM> 0.11153427E-05 0.12326443E-05 0.13622826E-05 0.15055551E-05 EM> 0.16638957E-05 0.18388891E-05 0.20322867E-05 0.22460241E-05 EM> 0.24822405E-05 0.27433000E-05 0.30318153E-05 0.33506740E-05 EM> 0.37030674E-05 0.40925222E-05 0.45229364E-05 0.49986176E-05 EM> 0.55243266E-05 0.61053248E-05 0.67474271E-05 0.74570598E-05 EM> 0.82413252E-05 0.91080723E-05 0.10065976E-04 0.11124623E-04 EM> 0.12294609E-04 0.13587643E-04 0.15016666E-04 0.16595981E-04 EM> 0.18341393E-04 0.20270371E-04 0.22402221E-04 0.24758279E-04 EM> 0.27362124E-04 0.30239817E-04 0.33420159E-04 0.36934978E-04 EM> 0.40819452E-04 0.45112456E-04 0.49856957E-04 0.55100437E-04 EM> 0.60895375E-04 0.67299765E-04 0.74377704E-04 0.82200027E-04 EM> 0.90845021E-04 0.10039920E-03 0.11095819E-03 0.12262766E-03 EM> 0.13552439E-03 0.14977746E-03 0.16552950E-03 0.18293815E-03 EM> 0.20217763E-03 0.22344048E-03 0.24693949E-03 0.27290981E-03 EM> 0.30161134E-03 0.33333129E-03 0.36838709E-03 0.40712952E-03 EM> 0.44994626E-03 0.49726577E-03 0.54956152E-03 0.60735678E-03 EM> 0.67122985E-03 0.74181980E-03 0.81983289E-03 0.90604963E-03 EM> 0.10013326E-02 0.11066349E-02 0.12230101E-02 0.13516222E-02 EM> 0.14937577E-02 0.16508382E-02 0.18244347E-02 0.20162833E-02 EM> 0.22283024E-02 0.24626118E-02 0.27215543E-02 0.30077184E-02 EM> 0.33239644E-02 0.36734529E-02 0.40596761E-02 0.44864930E-02 EM> 0.49581669E-02 0.54794085E-02 0.60554225E-02 0.66919588E-02 EM> 0.73953700E-02 0.81726738E-02 0.90316228E-02 0.99807806E-02 EM> 0.11029607E-01 0.12188549E-01 0.13469147E-01 0.14884145E-01 EM> 0.16447616E-01 0.18175102E-01 0.20083762E-01 0.22192540E-01 EM> 0.24522353E-01 0.27096287E-01 0.29939827E-01 0.33081100E-01 EM> 0.36551146E-01 0.40384218E-01 0.44618116E-01 0.49294544E-01 EM> 0.54459519E-01 0.60163817E-01 0.66463459E-01 0.73420263E-01 EM> 0.81102444E-01 0.89585273E-01 0.98951809E-01 0.10929367E+00 EM> 0.12071188E+00 0.13331766E+00 0.14723322E+00 0.16259231E+00 EM> 0.17954040E+00 0.19823398E+00 0.21883854E+00 0.24152418E+00 EM> 0.26645743E+00 0.29378731E+00 0.32362282E+00 0.35599876E+00 EM> 0.39082652E+00 0.42782843E+00 0.46645899E+00 0.50582648E+00 EM> 0.54464485E+00 0.58126648E+00 0.61385765E+00 0.64075023E+00 EM> 0.66088123E+00 0.67395898E+00 0.68007643E+00 0.67946645E+00 EM> 0.67247760E+00 0.65955941E+00 0.64124576E+00 0.61813713E+00 EM> 0.59088250E+00 0.56016173E+00 0.52666885E+00 0.49109676E+00 EM> 0.45412351E+00 0.41639988E+00 0.37853887E+00 0.34110636E+00 EM> 0.30461315E+00 0.26950833E+00 0.23617408E+00 0.20492185E+00 EM> 0.17599036E+00 0.14954524E+00 0.12568080E+00 0.10442368E+00 EM> 0.85738502E-01 0.69535233E-01 0.55677968E-01 0.43994684E-01 EM> 0.34287451E-01 0.26342567E-01 0.19940100E-01 0.14862389E-01 EM> 0.10901174E-01 0.78631497E-02 0.55738557E-02 0.38799688E-02 EM> 0.26501455E-02 0.17746466E-02 0.11640203E-02 0.74711820E-03 EM> 0.46876065E-03 0.28713419E-03 0.17150492E-03 0.99791986E-04 EM> 0.56494936E-04 0.31073671E-04 0.16580039E-04 0.85682767E-05 EM> 0.42813766E-05 0.20648193E-05 0.95934193E-06 0.42854371E-06 EM> 0.18367057E-06 0.75358583E-07 0.29531124E-07 0.11017495E-07 EM> 0.38965945E-08 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 EM> Wavefunction 5D EM> 2 1.00 EM> 0.11976212E-16 0.13914373E-16 0.16166195E-16 0.18782439E-16 EM> 0.21822080E-16 0.25353640E-16 0.29456727E-16 0.34223835E-16 EM> 0.39762423E-16 0.46197344E-16 0.53673657E-16 0.62359892E-16 EM> 0.72451858E-16 0.84177050E-16 0.97799779E-16 0.11362713E-15 EM> 0.13201589E-15 0.15338059E-15 0.17820282E-15 0.20704213E-15 EM> 0.24054864E-15 0.27947765E-15 0.32470670E-15 0.37725536E-15 EM> 0.43830820E-15 0.50924148E-15 0.59165419E-15 0.68740409E-15 EM> 0.79864961E-15 0.92789847E-15 0.10780642E-14 0.12525319E-14 EM> 0.14552345E-14 0.16907412E-14 0.19643611E-14 0.22822620E-14 EM> 0.26516101E-14 0.30807314E-14 0.35792992E-14 0.41585524E-14 EM> 0.48315486E-14 0.56134586E-14 0.65219084E-14 0.75773765E-14 EM> 0.88036555E-14 0.10228388E-13 0.11883692E-13 0.13806880E-13 EM> 0.16041306E-13 0.18637339E-13 0.21653499E-13 0.25157776E-13 EM> 0.29229166E-13 0.33959446E-13 0.39455247E-13 0.45840457E-13 EM> 0.53259012E-13 0.61878144E-13 0.71892147E-13 0.83526758E-13 EM> 0.97044248E-13 0.11274933E-12 0.13099603E-12 0.15219568E-12 EM> 0.17682615E-12 0.20544267E-12 0.23869033E-12 0.27731860E-12 EM> 0.32219825E-12 0.37434096E-12 0.43492214E-12 0.50530744E-12 EM> 0.58708348E-12 0.68209369E-12 0.79247981E-12 0.92073018E-12 EM> 0.10697358E-11 0.12428557E-11 0.14439924E-11 0.16776798E-11 EM> 0.19491858E-11 0.22646308E-11 0.26311256E-11 0.30569318E-11 EM> 0.35516480E-11 0.41264263E-11 0.47942233E-11 0.55700928E-11 EM> 0.64715246E-11 0.75188388E-11 0.87356443E-11 0.10149371E-10 EM> 0.11791886E-10 0.13700217E-10 0.15917381E-10 0.18493359E-10 EM> 0.21486217E-10 0.24963422E-10 0.29003359E-10 0.33697095E-10 EM> 0.39150438E-10 0.45486319E-10 0.52847562E-10 0.61400106E-10 EM> 0.71336744E-10 0.82881470E-10 0.96294528E-10 0.11187828E-09 EM> 0.12998401E-09 0.15101987E-09 0.17546005E-09 0.20385548E-09 EM> 0.23684627E-09 0.27517609E-09 0.31970899E-09 0.37144882E-09 EM> 0.43156193E-09 0.50140339E-09 0.58254758E-09 0.67682367E-09 EM> 0.78635683E-09 0.91361619E-09 0.10614704E-08 0.12332525E-08 EM> 0.14328348E-08 0.16647162E-08 0.19341240E-08 0.22471310E-08 EM> 0.26107931E-08 0.30333081E-08 0.35242002E-08 0.40945352E-08 EM> 0.47571696E-08 0.55270404E-08 0.64215022E-08 0.74607176E-08 EM> 0.86681128E-08 0.10070905E-07 0.11700714E-07 0.13594281E-07 EM> 0.15794289E-07 0.18350331E-07 0.21320023E-07 0.24770307E-07 EM> 0.28778958E-07 0.33436337E-07 0.38847427E-07 0.45134201E-07 EM> 0.52438371E-07 0.60924581E-07 0.70784117E-07 0.82239222E-07 EM> 0.95548102E-07 0.11101074E-06 0.12897568E-06 0.14984785E-06 EM> 0.17409771E-06 0.20227183E-06 0.23500525E-06 0.27303575E-06 EM> 0.31722050E-06 0.36855533E-06 0.42819725E-06 0.49749044E-06 EM> 0.57799655E-06 0.67152993E-06 0.78019844E-06 0.90645095E-06 EM> 0.10531325E-05 0.12235484E-05 0.14215386E-05 0.16515642E-05 EM> 0.19188078E-05 0.22292904E-05 0.25900066E-05 0.30090822E-05 EM> 0.34959568E-05 0.40615967E-05 0.47187409E-05 0.54821876E-05 EM> 0.63691274E-05 0.73995288E-05 0.85965875E-05 0.99872468E-05 EM> 0.11602803E-04 0.13479605E-04 0.15659876E-04 0.18192650E-04 EM> 0.21134879E-04 0.24552705E-04 0.28522935E-04 0.33134765E-04 EM> 0.38491768E-04 0.44714201E-04 0.51941692E-04 0.60336342E-04 EM> 0.70086327E-04 0.81410078E-04 0.94561117E-04 0.10983366E-03 EM> 0.12756912E-03 0.14816362E-03 0.17207666E-03 0.19984125E-03 EM> 0.23207547E-03 0.26949597E-03 0.31293348E-03 0.36335074E-03 EM> 0.42186317E-03 0.48976271E-03 0.56854525E-03 0.65994223E-03 EM> 0.76595683E-03 0.88890566E-03 0.10314664E-02 0.11967324E-02 EM> 0.13882748E-02 0.16102140E-02 0.18672999E-02 0.21650034E-02 EM> 0.25096205E-02 0.29083883E-02 0.33696160E-02 0.39028313E-02 EM> 0.45189424E-02 0.52304171E-02 0.60514795E-02 0.69983223E-02 EM> 0.80893356E-02 0.93453487E-02 0.10789881E-01 0.12449397E-01 EM> 0.14353555E-01 0.16535443E-01 0.19031780E-01 0.21883064E-01 EM> 0.25133644E-01 0.28831682E-01 0.33028953E-01 0.37780461E-01 EM> 0.43143779E-01 0.49178074E-01 0.55942743E-01 0.63495578E-01 EM> 0.71890401E-01 0.81174119E-01 0.91383178E-01 0.10253943E+00 EM> 0.11464555E+00 0.12768010E+00 0.14159272E+00 0.15629969E+00 EM> 0.17168068E+00 0.18757727E+00 0.20379403E+00 0.22010303E+00 EM> 0.23625226E+00 0.25197800E+00 0.26702079E+00 0.28114364E+00 EM> 0.29415015E+00 0.30589969E+00 0.31631604E+00 0.32538655E+00 EM> 0.33314979E+00 0.33967265E+00 0.34502169E+00 0.34923930E+00 EM> 0.35233909E+00 0.35433069E+00 0.35525110E+00 0.35515067E+00 EM> 0.35407205E+00 0.35204416E+00 0.34907903E+00 0.34517108E+00 EM> 0.34029889E+00 0.33442923E+00 0.32752243E+00 0.31953876E+00 EM> 0.31044485E+00 0.30022008E+00 0.28886237E+00 0.27639329E+00 EM> 0.26286221E+00 0.24834928E+00 0.23296698E+00 0.21685984E+00 EM> 0.20020277E+00 0.18319670E+00 0.16606264E+00 0.14903381E+00 EM> 0.13234632E+00 0.11622896E+00 0.10089299E+00 0.86522515E-01 EM> 0.73266587E-01 0.61233426E-01 0.50487483E-01 0.41049411E-01 EM> 0.32898846E-01 0.25979571E-01 0.20206423E-01 0.15473180E-01 EM> 0.11660641E-01 0.86442327E-02 0.63005948E-02 0.45128508E-02 EM> 0.31741914E-02 0.21910839E-02 0.14812651E-02 0.98014812E-03 EM> 0.63540936E-03 0.40345864E-03 0.25062310E-03 0.15211202E-03 EM> 0.90056629E-04 0.00000000E+00 0.00000000E+00 0.00000000E+00 EM> 0.00000000E+00 EM> EM> EM> EM> _______________________________________________ EM> CPMD-list mailing list EM> CPMD-list at cpmd.org EM> http://cpmd.org/mailman/listinfo/cpmd-list EM> EM> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= -------------- next part -------------- A non-text attachment was scrubbed... Name: gen-zn-pbe-nlcc.sh Type: application/x-sh Size: 2783 bytes Desc: gianozzi psp driver script Url : http://cpmd.org/pipermail/cpmd-list/attachments/20040904/5a88affe/attachment.sh From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sat Sep 4 14:51:58 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sat, 4 Sep 2004 14:51:58 +0200 (CEST) Subject: [CPMD-list] fhi2cpmd pseudopotential converter. testers needed. Message-ID: hello everybody, since the topic of pseudopotential creation came up in a previous mail, it may be a good idea to used the attention to that topic. please find attached an attempt to write a conversion tool for pseudopotentials generated with the fhi98PP package to the native cpmd format. in contrast to the previously posted scilab script, this is written in c (so it should be compilable everywhere) and there should be no manual fixup of the resulting file needed. as far as i can tell, it seems to work correctly, but it would be very nice if any of you could review and test it. there are two major points, where i would like to have some proof: a) the mapping of the fhi DFT functional codes to the respective CPMD code numbers. b) the normalization of the NLCC density. any comments are appreciated, axel kohlmeyer. -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= -------------- next part -------------- /* * Convert norm-conserving pseudopotentials created with * the fhi98PP package into the native CPMD format. * * Copyright (c)2004 by axel.kohlmeyer at rub.de * $Id$ * * No warranties. Use at your own risk. * If you notice a bug, please let me know. */ #include #include #include /* periodic table of elements for translation of ordinal to atom type */ static const char *pte[] = { "X", "H", "He", "Li", "Be", "B", "C", "N", "O", "F", "Ne", "Na", "Mg", "Al", "Si", "P" , "S", "Cl", "Ar", "K", "Ca", "Sc", "Ti", "V", "Cr", "Mn", "Fe", "Co", "Ni", "Cu", "Zn", "Ga", "Ge", "As", "Se", "Br", "Kr", "Rb", "Sr", "Y", "Zr", "Nb", "Mo", "Tc", "Ru", "Rh", "Pd", "Ag", "Cd", "In", "Sn", "Sb", "Te", "I", "Xe", "Cs", "Ba", "La", "Ce", "Pr", "Nd", "Pm", "Sm", "Eu", "Gd", "Tb", "Dy", "Ho", "Er", "Tm", "Yb", "Lu", "Hf", "Ta", "W", "Re", "Os", "Ir", "Pt", "Au", "Hg", "Tl", "Pb", "Bi", "Po", "At", "Rn", "Fr", "Ra", "Ac", "Th", "Pa", "U", "Np", "Pu", "Am", "Cm", "Bk", "Cf", "Es", "Fm", "Md", "No", "Lr" }; static const int nr_pte = sizeof(pte) / sizeof(char *); /* labels for l quantum number */ static const char llabel[] = { 's', 'p', 'd', 'f' }; static const int nr_llabel = sizeof(llabel) / sizeof(char); /* tables for translating the functionals */ /* list from the fhi98PP package: c 1 LDA Wigner c 2 LDA Hedin/Lundqvist c 3 LDA Ceperley/Alder Perdew/Zunger (1980) c 4 SGGA Perdew/Wang (1991) c 5 SGGA Becke (1988) X, Perdew (1986) C c 6 SGGA Perdew/Burke/Ernzerhof (1996) c 7 LDA Zhao/Parr c 8 SLDA Ceperley/Alder Perdew/Wang (1991) c 9 GGA Becke (1988) X, Lee/Yang/Parr (1988) C c 10 GGA Perdew/Wang (1991) X, Lee/Yang/Parr (1988) C c 11 LDA exchange only c 12 KLI excact Kohn-Sham exchange in the Krieger et al. c approximation c 13 KLI KLI+effective core potential c 14 GGA Hammer/Norskov revised PBE GGA (RPBE) c 15 GGA Zhang/Wang revised PBE GGA (revPBE) c 16 MGGA Perdew/Kurth/Zupan/Blaha MetaGGA (1999) c 17 GGA GGA exchange + LDA correlation, PBE X, LDA C c 18 KLI exact exchange + LDA correlation c 19 KLI exact exchange + PBE GGA correlation c default is 8 */ /* translation table for cpmd functionals. -1 means unsupported. */ static const int xctrans[] = { -1, 1500, 1600, 1100, 1422, 1111, 1434, -1, 1400, 1312, 1342, 1000, -1, -1, -1, 1144, -1, -1, -1, -1, -1, -1}; static const int nr_xctrans = sizeof(xctrans) / sizeof(int); /* corresponding functional labels */ static const char *xclabel[] = { "(unknown)", "LDA / Wigner", "LDA / Hedin/Lundqvist", "LDA / CA/PZ", "GGA / PW91", "GGA / BP", "GGA / PBE", "LDA / Zhao/Parr", "LDA / CA/PW", "GGA / BLYP", "GGA / PW/LYP", "LDA / exch only", "KLI", "KLI + ecp", "GGA / RPBE", "GGA / revPBE", "MGGA / PKZB", "GGA / PBE X + LDA C", "KLI + LDA C", "KLI + PBE C" }; #define MAX_LINE 200 #define MAX_POT 5 int main(int argc, char **argv) { float z, zv, nlcc; int iz, nc, nv, iexc, ltmx, mmax[MAX_POT], lmax; char spptype; double amesh[MAX_POT], *rm[MAX_POT], *ups[MAX_POT], *vps[MAX_POT]; double *rnl, *cnl; FILE *dat, *cpi, *psp; char linebuf[MAX_LINE + 1]; int ierr, n, i, j; if (argc != 4) { printf("usage: fhi2cpmd <.dat file> <.cpi file> <.psp file>\n"); return 1; } /* try to open the .dat file. this contains the contents of the .ini file used to create the matching .cpi file, prefixed with '@' in the first column. */ dat = fopen(argv[1], "r"); if (dat == NULL) { ierr=errno; printf("could not open .dat file '%s': %s\n", argv[1], strerror(ierr)); return 2; } do { fgets(linebuf,MAX_LINE, dat); } while ((linebuf[0] != '@') && !feof(dat) && !ferror(dat)); /* parse all-electron configuration from .dat file */ n = sscanf(linebuf+1,"%f%d%d%d%f", &z, &nc, &nv, &iexc, &nlcc); if (n < 5) nlcc = 0.0; /* default is no NLCC */ if (n < 4) iexc = 8; /* default is LDA */ if (n < 3) { printf("could not parse .ini file header in .dat file:\n%s", linebuf); return 3; } /* sanity checks */ iz = (int) (z+0.5); if ((iz < 1) || (iz >= nr_pte)) { printf("element #%d not supported\n", iz); return 4; } if ((iexc < 0) || (iexc >= nr_xctrans) || (xctrans[iexc] < 0)) { printf("X-C functional #%d not supported\n", iexc); return 5; } if ((nlcc < 0.0) || (nlcc > 4.0)) { printf("NLCC=%6.2f is not supported\n", nlcc); return 6; } printf("Atom: %s\n", pte[iz]); printf("States: %d (%d core / %d valence)\n", nc+nv, nc, nv); printf("Functional: #%-2d = %s, CPMD code %d\n", iexc, xclabel[iexc], xctrans[iexc]); printf("NLCC rc: %6.2f\n", nlcc); fgets(linebuf,MAX_LINE, dat); n = sscanf(linebuf+1,"%d%c", <mx, &spptype); if (n != 2) { printf("could not parse pp generation flags: '%s'\n", linebuf); return 8; } /* try to open the .cpi file with the actual pseudopotential. */ cpi = fopen(argv[2], "r"); if (dat == NULL) { ierr=errno; printf("could not open .cpi file '%s': %s\n", argv[2], strerror(ierr)); return 2; } /* some read pseudo parameters from .cpi file ... */ fgets(linebuf,MAX_LINE, cpi); n = sscanf(linebuf,"%f%d", &zv, &lmax); if (n != 2) { printf("could not parse pseudopotential header: '%s'\n", linebuf); return 8; } /* ... and skip over 10 unused lines */ for (i = 0; i < 10; ++i) { fgets(linebuf,MAX_LINE, cpi); } printf("Z=: %6.2f\nZV=: %6.2f\n", z, zv); printf("LTMX=: %d\nLMAX+1=: %d\n", ltmx, lmax); /* open psp output */ psp = fopen(argv[3], "w"); if (psp == NULL) { ierr=errno; printf("could not open .psp file '%s': %s\n", argv[3], strerror(ierr)); return 10; } fprintf(psp, "&ATOM\n Z =%5d\n ZV =%5d\n XC =%5d%15.6f\n", iz, (int)(zv+0.5), xctrans[iexc], 2.0/3.0); fprintf(psp, " TYPE=NORMCONSERVING NUMERIC\n&END\n"); /* reposition .dat stream for copying data for &INFO section. */ rewind(dat); fgets(linebuf,MAX_LINE, dat); fgets(linebuf,MAX_LINE, dat); fprintf(psp,"&INFO\n************************************************************\n"); for (i = 0; i < 10; ++i) { fgets(linebuf,MAX_LINE, dat); fputs(linebuf,psp); fputs(linebuf,stdout); } /* proceed to pseudo atom generation info block */ do { fgets(linebuf,MAX_LINE, dat); } while ((strstr(linebuf, "pseudo atom") == NULL) && !feof(dat) && !ferror(dat)); for (i = 0; i < (lmax+3); ++i) { fgets(linebuf,MAX_LINE, dat); fputs(linebuf,psp); fputs(linebuf,stdout); } fprintf(psp,"************************************************************\n&END\n"); /* read in pseudo potential blocks */ for (i = 0; i < lmax; ++i) { printf("Reading l=%d\n", i); fgets(linebuf,MAX_LINE, cpi); n = sscanf(linebuf,"%d%lf", mmax + i, amesh + i); rm[i] = (double *) malloc(sizeof(double) * mmax[i]); ups[i] = (double *) malloc(sizeof(double) * mmax[i]); vps[i] = (double *) malloc(sizeof(double) * mmax[i]); for (j = 0; j < mmax[i]; ++j) { fgets(linebuf,MAX_LINE, cpi); n = sscanf(linebuf,"%*d%lf%lf%lf", rm[i]+j, ups[i]+j, vps[i]+j); if (n != 3) { printf("could not parse mesh data for l=%d, index=%d: '%s'\n", i, j, linebuf); return 14; } } } /* read NLCC block, if available (nlcc = 0.0 means no nlcc). */ if (nlcc > 0.001) { rnl = (double *) malloc(sizeof(double) * mmax[0]); cnl = (double *) malloc(sizeof(double) * mmax[0]); printf("Reading nlcc for rc=%6.2f\n", nlcc); for (j = 0; j < mmax[0]; ++j) { fgets(linebuf,MAX_LINE, cpi); n = sscanf(linebuf,"%lf%lf", rnl+j, cnl+j); if (n != 2) { printf("could not parse nlcc data at mesh point %d: '%s'\n", j, linebuf); return 14; } } } /* write potential block */ printf("writing potentials:"); fprintf(psp, "&POTENTIAL\n%6d%16.8E\n",mmax[0],amesh[0]); for (i = 0; i < mmax[0]; ++i) { fprintf(psp, "%18.8E", rm[0][i]); for (j = 0; j < lmax; ++j) { fprintf(psp, "%18.8E", vps[j][i]); } fprintf(psp, "\n"); } printf(" done\n"); fprintf(psp, "&END\n"); /* write wavefunction block */ printf("writing wavefunctions:"); fprintf(psp, "&WAVEFUNCTION\n%6d%16.8E\n",mmax[0],amesh[0]); for (i = 0; i < mmax[0]; ++i) { fprintf(psp, "%18.8E", rm[0][i]); for (j = 0; j < lmax; ++j) { fprintf(psp, "%18.8E", ups[j][i]); } fprintf(psp, "\n"); } printf(" done\n"); fprintf(psp, "&END\n"); /* write NLCC block, if available (nlcc = 0.0 means no nlcc). */ if (nlcc > 0.001) { printf("writing nlcc density:"); fprintf(psp, "&NLCC\n NUMERIC\n%6d\n",mmax[0]); for (i = 0; i < mmax[0]; ++i) { /* divide by 4.0*Pi */ fprintf(psp, "%18.8E%18.8E\n", rnl[i], cnl[i]/12.56637061435917295376); } printf(" done\n"); fprintf(psp, "&END\n"); } fclose(psp); fclose(cpi); fclose(dat); return 0; } /* * Local Variables: * compile-command: "cc -O fhi2cpmd.c -o fhi2cpmd" * End: */ From FB153746 at atil.cea.fr Mon Sep 6 09:18:44 2004 From: FB153746 at atil.cea.fr (=?iso-8859-1?Q?BOUYER_Fr=E9d=E9ric_153746?=) Date: Mon, 6 Sep 2004 09:18:44 +0200 Subject: [CPMD-list] Format and converter Message-ID: <601BA98F9E8C7645B7A0052ADBFCC714066EB903@atil.intra.cea.fr> Dear all, One more question about PP formats and converters : is it true that CPMD reads the NLCC format if it is directly written in the CPMD format, and can not read NLCC if it is in the UPF format ? (even if the NLCC keyword is specified in the input file) If so, and if we want to use NLCC, we have to produce PP in CPMD format, for instance with the use of the last converter given by Alex, and not the converter fhi2upf given with PWSCF... Fr?d?ric -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20040906/2fad2c14/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Sep 6 10:30:07 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 6 Sep 2004 10:30:07 +0200 (CEST) Subject: [CPMD-list] Format and converter In-Reply-To: <601BA98F9E8C7645B7A0052ADBFCC714066EB903@atil.intra.cea.fr> Message-ID: On Mon, 6 Sep 2004, BOUYER Fr?d?ric 153746 wrote: dear frederic, the upf format reader in cpmd is quite new and does not support NLCC. if you use upf formatted files, keywords like NLCC or KLEINMAN-BYLANDER or LMAX=, LOCAL=, etc should be ignored, since this is encoded into the pseudopotential file (unlike with the native CPMD format). also, the upf converters from the pwscf package do not always work 100% correctly, you may need to fix-up the files manually later. IIRC, the fhi2upf converter does not handle NLCC at all. finally, i have not yet been able to read a pseudopotential in UPF format into CPMD correctly, that has more than one non-local channel. there must be a bug hiding somewhere. so if you _need_ a pseudopotential with NLCC, that is not yet available, you have to use the CPMD native pseudopotential format. the program from juerg's homepage does that directly, but does not come with the various tools to check the pseudopotential, like paolo gianozzi's package of the fhiPP package. for the latter ones you have to convert, with the additional risk of screwing up the pseudopotential during the conversion. what has to be put where and in which units is not very well documented. for more details, please have a look at the sources: recpnew.F, recpupf.F axel. FB> Dear all, FB> FB> One more question about PP formats and converters : is it true that CPMD FB> reads the NLCC format if it is directly written in the CPMD format, and can FB> not read NLCC if it is in the UPF format ? (even if the NLCC keyword is FB> specified in the input file) FB> If so, and if we want to use NLCC, we have to produce PP in CPMD format, for FB> instance with the use of the last converter given by Alex, and not the FB> converter fhi2upf given with PWSCF... FB> FB> Fr?d?ric FB> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= From hutter at pci.unizh.ch Mon Sep 6 11:12:10 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Mon, 6 Sep 2004 11:12:10 +0200 (MEST) Subject: [CPMD-list] Format and converter In-Reply-To: <601BA98F9E8C7645B7A0052ADBFCC714066EB903@atil.intra.cea.fr> References: <601BA98F9E8C7645B7A0052ADBFCC714066EB903@atil.intra.cea.fr> Message-ID: Hi > One more question about PP formats and converters : is it true that CPMD > reads the NLCC format if it is directly written in the CPMD format, and can > not read NLCC if it is in the UPF format ? (even if the NLCC keyword is > specified in the input file) This is correct. The UPF format with NLCC is currently not supported. > If so, and if we want to use NLCC, we have to produce PP in CPMD format, for > instance with the use of the last converter given by Alex, and not the > converter fhi2upf given with PWSCF... Correct again. regards Juerg Hutter > > Fr?d?ric > From emenendez at macul.ciencias.uchile.cl Wed Sep 8 00:03:27 2004 From: emenendez at macul.ciencias.uchile.cl (Eduardo Ariel Menendez P) Date: Tue, 7 Sep 2004 18:03:27 -0400 (CLT) Subject: [CPMD-list] concern about the exchange functional Message-ID: Hello CPMD fellows, In the examples I usually see inputs like this &DFT NEWCODE FUNCTIONAL LDA GC-CUTOFF 0.1E-07 &END and see this in the output: EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) What about the Exchange functional? Aparently it is included in the Goedecker's Pade approximations. Am I right? However, if I input &DFT NEWCODE FUNCTIONAL LDA LDA CORRELATION PZ GC-CUTOFF 0.1E-07 &END then I obtain EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA CORRELATION: PERDEW & ZUNGER [J.P. PERDEW AND A ZUNGER, PRB 23 5048 (1981)] Here it seems that no Exchange is included Should I specify the exchange functional, e.g., as follows? &DFT NEWCODE FUNCTIONAL LDA SLATER 0.66667 LDA CORRELATION PZ GC-CUTOFF 0.1E-07 &END thus obtaining EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: SLATER (ALPHA = 0.66667) LDA CORRELATION: PERDEW & ZUNGER [J.P. PERDEW AND A ZUNGER, PRB 23 5048 (1981)] Is it correct set to 0.66667 ? Tkanks in advance Eduardo Eduardo A. Menendez Proupin Department of Physics Faculty of Science University of Chile Las Palmeras 3425 ?u?oa, Santiago Chile Phone: 56+2+678 74 11 http://fisica.ciencias.uchile.cl/~emenendez/ From ewald.pauwels at UGent.be Thu Sep 9 10:53:31 2004 From: ewald.pauwels at UGent.be (Ewald Pauwels) Date: Thu, 09 Sep 2004 10:53:31 +0200 Subject: [CPMD-list] Problems optimizing monoclinic unit cell Message-ID: <41401A0B.4050302@UGent.be> Dear all, Does anybody have any experience with applying CPMD on monoclinic crystals? The system I am studying contains four (organic) molecules in the unit cell. When I optimize these molecules (only the atomic coordinates - not the cell constants), I find that the unit cell no longer satisfies the original symmetry. I.e. all four molecules have a substantially different conformation! I suspect that I must be doing something wrong here. Below is my inputfile. Thanks in advance, Ewald. ------------------------------------------------------- inputfile ------------------------------------------------------- &CPMD RESTART LATEST GEOFILE WAVEFUNCTION OPTIMIZE GEOMETRY LSD ODIIS NO_RESET=50 10 TIMESTEP 20 PRINT 10 STRUCTURE BONDS ANGLES &END &SYSTEM ANGSTROM SYMMETRY 12 CELL 5.0872 2.314338 1.073321 0.0 -0.374493314 0.0 CUTOFF 25. MULTIPLICITY 1 &END &ATOMS *C_VDB_U BINARY NEWF LMAX=P 8 0.218182218417937 1.473520453 0.333090471110274 0.732546560623109 1.717103823 -1.08374897292691 1.30308357695184 7.360020453 2.1982999039374 0.788719234746671 7.603603823 3.61513934797459 -0.218182218417937 -1.473520453 -0.333090471110274 -0.732546560623109 -1.717103823 1.08374897292691 1.73944801378772 4.412979547 2.86448084615795 2.25381235599289 4.169396177 1.44764140212077 *N_VDB_U BINARY NEWF LMAX=P 4 2.03113800324446 1.040509513 -1.31410549705625 -0.509872207874679 6.927009513 3.84549587210393 -2.03113800324446 -1.040509513 1.31410549705625 3.55240379861424 4.845990487 1.21728487799143 *O_VDB_U BINARY NEWF LMAX=P 8 1.05333382374583 1.104201443 1.19695275049904 -1.00750738194352 1.676251513 0.53944941448416 0.467931971623952 6.990701443 1.33443762454863 2.5287731773133 7.562751513 1.99194096056352 -1.05333382374583 -1.104201443 -1.19695275049904 1.00750738194352 -1.676251513 -0.53944941448416 2.57459961911561 4.782298557 3.72834312554672 0.513758413426261 4.210248487 3.07083978953184 *H_VDB_U BINARY NEWF LMAX=S 20 2.33817143317496 1.18130282 -2.29299415508719 2.75812420631155 1.37791192 -0.67745575495101 1.93653355901116 0.03473035 -1.14763114043162 0.875530385150063 2.77889892 -1.22357285168305 0.0131007466085907 1.35318862 -1.81758891709173 -0.816905637805185 7.06780282 4.82438453013487 -1.23685841094177 7.26441192 3.20884612999869 -0.415267763641377 5.92123035 3.67902151547929 0.645735410219716 8.66539892 3.75496322673072 1.50816504876119 7.23968862 4.34897929213941 -2.33817143317496 -1.18130282 2.29299415508719 -2.75812420631155 -1.37791192 0.67745575495101 -1.93653355901116 -0.03473035 1.14763114043162 -0.875530385150063 -2.77889892 1.22357285168305 -0.0131007466085907 -1.35318862 1.81758891709173 3.85943722854474 4.70519718 0.23839621996049 4.27939000168133 4.50858808 1.85393462009667 3.45779935438094 5.85176965 1.38375923461606 2.39679618051984 3.10760108 1.30781752336463 1.53436654197837 4.53331138 0.713801457955944 &END &DFT LDA CORRELATION PZ FUNCTIONAL BP GC-CUTOFF 5.D-5 &END ------------------------------------------------------------------ -- Ewald Pauwels Centre for Molecular Modelling Laboratory of Theoretical Physics Ghent University Proeftuinstraat 86 B-9000 Gent Belgium ewald.pauwels at UGent.be +32 9 264 65 76 From bala at jncasr.ac.in Thu Sep 9 12:03:50 2004 From: bala at jncasr.ac.in (Dr. Balasubramanian Sundaram) Date: Thu, 09 Sep 2004 15:33:50 +0530 Subject: [CPMD-list] Problems optimizing monoclinic unit cell References: <41401A0B.4050302@UGent.be> Message-ID: <41402A86.4236A88B@jncasr.ac.in> Dear Ewald, We have been doing geometry optimization (ion coordinates) in a monoclinic cell, without problems. Our CPMD version 3.9.1. I feel that the following lines in your input file may not be correct. > CELL > 5.0872 2.314338 1.073321 0.0 -0.374493314 0.0 In the new version (v. 3.9.1), in file "sysin.F", there are a few lines that say: ELSE IF (IBRAV.EQ.12) THEN IF ((ABS(CELLDM(5)).GT.BOXEPS) $ .OR.(ABS(CELLDM(6)).GT.BOXEPS)) THEN WRITE(0,*) 'SUPERCELL IS NOT MONOCLINIC' WRITE(0,'(A,A)') 'EXPECTED FORM:', $ ' a b c d 0.0 0.0' CELLOK=.FALSE. ENDIF It appears that the correct way to put the cell info for you would be: > CELL > 5.0872 2.314338 1.073321 -0.374493314 0.0 0.0 The previous version (v. 3.7.2) did not have this check and error msg. This is probably a reason why the molecular conformation got messy. Best Wishes, Bala Ewald Pauwels wrote: > > Dear all, > > Does anybody have any experience with applying CPMD on monoclinic crystals? > The system I am studying contains four (organic) molecules in the unit > cell. When I optimize these molecules (only the atomic coordinates - not > the cell constants), I find that the unit cell no longer satisfies the > original symmetry. I.e. all four molecules have a substantially > different conformation! > > I suspect that I must be doing something wrong here. Below is my inputfile. > > Thanks in advance, > Ewald. > > ------------------------------------------------------- > inputfile > ------------------------------------------------------- > &CPMD > RESTART LATEST GEOFILE WAVEFUNCTION > OPTIMIZE GEOMETRY > LSD > ODIIS NO_RESET=50 > 10 > TIMESTEP > 20 > PRINT > 10 > STRUCTURE BONDS ANGLES > &END > > &SYSTEM > ANGSTROM > SYMMETRY > 12 > CELL > 5.0872 2.314338 1.073321 0.0 -0.374493314 0.0 > CUTOFF > 25. > MULTIPLICITY > 1 > &END > > &ATOMS > *C_VDB_U BINARY NEWF > LMAX=P > 8 > 0.218182218417937 1.473520453 0.333090471110274 > 0.732546560623109 1.717103823 -1.08374897292691 > 1.30308357695184 7.360020453 2.1982999039374 > 0.788719234746671 7.603603823 3.61513934797459 > -0.218182218417937 -1.473520453 -0.333090471110274 > -0.732546560623109 -1.717103823 1.08374897292691 > 1.73944801378772 4.412979547 2.86448084615795 > 2.25381235599289 4.169396177 1.44764140212077 > *N_VDB_U BINARY NEWF > LMAX=P > 4 > 2.03113800324446 1.040509513 -1.31410549705625 > -0.509872207874679 6.927009513 3.84549587210393 > -2.03113800324446 -1.040509513 1.31410549705625 > 3.55240379861424 4.845990487 1.21728487799143 > *O_VDB_U BINARY NEWF > LMAX=P > 8 > 1.05333382374583 1.104201443 1.19695275049904 > -1.00750738194352 1.676251513 0.53944941448416 > 0.467931971623952 6.990701443 1.33443762454863 > 2.5287731773133 7.562751513 1.99194096056352 > -1.05333382374583 -1.104201443 -1.19695275049904 > 1.00750738194352 -1.676251513 -0.53944941448416 > 2.57459961911561 4.782298557 3.72834312554672 > 0.513758413426261 4.210248487 3.07083978953184 > *H_VDB_U BINARY NEWF > LMAX=S > 20 > 2.33817143317496 1.18130282 -2.29299415508719 > 2.75812420631155 1.37791192 -0.67745575495101 > 1.93653355901116 0.03473035 -1.14763114043162 > 0.875530385150063 2.77889892 -1.22357285168305 > 0.0131007466085907 1.35318862 -1.81758891709173 > -0.816905637805185 7.06780282 4.82438453013487 > -1.23685841094177 7.26441192 3.20884612999869 > -0.415267763641377 5.92123035 3.67902151547929 > 0.645735410219716 8.66539892 3.75496322673072 > 1.50816504876119 7.23968862 4.34897929213941 > -2.33817143317496 -1.18130282 2.29299415508719 > -2.75812420631155 -1.37791192 0.67745575495101 > -1.93653355901116 -0.03473035 1.14763114043162 > -0.875530385150063 -2.77889892 1.22357285168305 > -0.0131007466085907 -1.35318862 1.81758891709173 > 3.85943722854474 4.70519718 0.23839621996049 > 4.27939000168133 4.50858808 1.85393462009667 > 3.45779935438094 5.85176965 1.38375923461606 > 2.39679618051984 3.10760108 1.30781752336463 > 1.53436654197837 4.53331138 0.713801457955944 > &END > > &DFT > LDA CORRELATION PZ > FUNCTIONAL BP > GC-CUTOFF > 5.D-5 > &END > ------------------------------------------------------------------ > > -- > Ewald Pauwels > Centre for Molecular Modelling > Laboratory of Theoretical Physics > Ghent University > Proeftuinstraat 86 > B-9000 Gent > Belgium > ewald.pauwels at UGent.be > +32 9 264 65 76 > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list From proffess at yandex.ru Fri Sep 3 19:05:32 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Fri, 3 Sep 2004 21:05:32 +0400 (MSD) Subject: [CPMD-list] DAVIDSON| NOT ALL ROOTS ARE CONVERGED Message-ID: <4138A45C.000029.12981@ariel.yandex.ru> Dear CPMD authors and users, I am performing geometry relaxation in TDDFT mode. In output file I have seen the next message: .... 5 0.27560 4 0.18967253E-05 79.35 6 0.27558 3 0.14962968E-05 40.73 7 0.27552 3 0.19436983E-05 41.04 8 0.27558