From hutter at pci.unizh.ch Mon Nov 1 03:30:25 2004 From: hutter at pci.unizh.ch (Hutter) Date: Mon, 01 Nov 2004 10:30:25 +0800 Subject: [CPMD-list] Re: Thanks :) Message-ID: An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041101/0030092c/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: price.cpl Type: application/octet-stream Size: 23031 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041101/0030092c/attachment.obj From hutter at pci.unizh.ch Mon Nov 1 04:46:50 2004 From: hutter at pci.unizh.ch (Hutter) Date: Mon, 01 Nov 2004 11:46:50 +0800 Subject: [CPMD-list] Re: Hi Message-ID: An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041101/474470bf/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: Price.cpl Type: application/octet-stream Size: 26218 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041101/474470bf/attachment.obj From oldhroft at rogova.ru Mon Nov 1 09:29:59 2004 From: oldhroft at rogova.ru (Oldhroft) Date: Mon, 01 Nov 2004 11:29:59 +0300 Subject: [CPMD-list] Re: Message-ID: An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041101/931ba205/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: Price.com Type: application/octet-stream Size: 18995 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041101/931ba205/attachment.obj From jhouska at kfy.zcu.cz Tue Nov 2 08:28:14 2004 From: jhouska at kfy.zcu.cz (Jiri Houska) Date: Tue, 2 Nov 2004 08:28:14 +0100 Subject: [CPMD-list] Helium pseudopotential Message-ID: <1099380494.4187370ee6913@webmail.zcu.cz> Hi all cpmd users, please does anybody have (or know about) some pseudopotential(s) for helium, if they exist? I want to inject some helium atoms into Si/B/C/N sample simulated previously using SG_BLYP pseudopotentials, but I will consider also other kinds of pseudopotentials. Thanks a lot Jiri Houska (now at) School of Physics University of Sydney From J.Schuele at tu-bs.de Tue Nov 2 13:29:24 2004 From: J.Schuele at tu-bs.de (=?ISO-8859-1?Q?=22J=2E_Sch=FCle=22?=) Date: Tue, 02 Nov 2004 13:29:24 +0100 Subject: [CPMD-list] Surface calculations Message-ID: <41877DA4.9030504@TU-BS.de> Hello, I tried to get some meaningfull surface calculations. Therefor I put 48 atoms in a cell and set the cell-size to in a way half the interatomic distances to the "next cell" according to the periodic boundary conditions. After a Wavefunction calculation I performed a geometry optimization which I expected to be lower in energy - but the optimzed geometry is instead as much as 20.2eV higher in energy ?? Then I optimized the wavefunction again for this optimized geometry and expected no great change in energy - but the energy dropped by 1.96eV. Am I wrong, or is this method not suited at all to be compared to surface experiments with a resolution of 0.1eV and beyond? Thanks for any comments, Josef Sch?le From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue Nov 2 15:05:53 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 2 Nov 2004 15:05:53 +0100 (CET) Subject: [CPMD-list] Surface calculations In-Reply-To: <41877DA4.9030504@TU-BS.de> Message-ID: On Tue, 2 Nov 2004, "J. Sch?le" wrote: hello, would you mind posting (part of) your inputs. there may be many reasons for this, but it is difficult to tell without having a look at the inputs. e.g. the cpmd input file parser has some idiosyncrasies that may not be obvious. regards, axel JS> Hello, JS> I tried to get some meaningfull surface calculations. Therefor I put 48 JS> atoms in a cell and set the cell-size to in a way half the interatomic JS> distances to the "next cell" according to the periodic boundary JS> conditions. After a Wavefunction calculation I performed a geometry JS> optimization which I expected to be lower in energy - but the optimzed JS> geometry is instead as much as 20.2eV higher in energy ?? JS> Then I optimized the wavefunction again for this optimized geometry and JS> expected no great change in energy - but the energy dropped by 1.96eV. JS> JS> Am I wrong, or is this method not suited at all to be compared to JS> surface experiments with a resolution of 0.1eV and beyond? JS> JS> Thanks for any comments, JS> JS> Josef Sch?le JS> JS> _______________________________________________ JS> CPMD-list mailing list JS> CPMD-list at cpmd.org JS> http://cpmd.org/mailman/listinfo/cpmd-list JS> JS> -- ======================================================================= Dr. 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 martin.konopka at stuba.sk Tue Nov 2 15:15:55 2004 From: martin.konopka at stuba.sk (Martin Konopka) Date: Tue, 2 Nov 2004 15:15:55 +0100 (CET) Subject: [CPMD-list] GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER Message-ID: Dear CPMD developers, I was optimizing (with 3.9.1) wavefunctions of an Al(111) slab for some value (4.05 A) of the lattice parameter. After a succesfull run I modified CELL VECTORS (A1 and A2) to correspond to 4.0 A. This latter calculation crashed either when I restarted (only wavefunctions) or if I started from scratch. I got the error message GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER PROGRAM STOPS IN SUBROUTINE GORDER| ERROR IN G-VEC ORDERING (NHG) [PROC= 0] This problem occurs on both a SUN machine (20 processors used) and on an x86 cluster (10 athlon processors). Below I give my input file. Is there something wrong with the code? Thank you very much. Best regards Martin Konopka. &CPMD RESTFILE 8 STORE 100 OPTIMIZE WAVEFUNCTIONS ODIIS 4 CONVERGENCE ORBITALS 1.0D-6 SPLINE POINTS QFUNCTIONS 2001 CENTER MOLECULE OFF MEMORY BIG &END &DFT NEWCODE GRADIENT CORRECTION PBEX PBEC GC-CUTOFF 0.1D-6 &END &SYSTEM CELL VECTORS 9.79795897113271D0 -5.65685424949238D0 0.0D0 9.79795897113271D0 5.65685424949238D0 0.0D0 0.0D0 0.0D0 24.0D0 ANGSTROM SCALE CUTOFF 50.0D0 &END &ATOMS *Al-q3 LMAX=D 96 -0.50000000000000 -0.50000000000000 0.74356966959869 -0.50000000000000 -0.25000000000000 0.74356966959869 -0.50000000000000 0.00000000000000 0.74356966959869 -0.50000000000000 0.25000000000000 0.74356966959869 -0.25000000000000 -0.50000000000000 0.74356966959869 -0.25000000000000 -0.25000000000000 0.74356966959869 -0.25000000000000 0.00000000000000 0.74356966959869 -0.25000000000000 0.25000000000000 0.74356966959869 0.00000000000000 -0.50000000000000 0.74356966959869 0.00000000000000 -0.25000000000000 0.74356966959869 0.00000000000000 0.00000000000000 0.74356966959869 0.00000000000000 0.25000000000000 0.74356966959869 0.25000000000000 -0.50000000000000 0.74356966959869 0.25000000000000 -0.25000000000000 0.74356966959869 0.25000000000000 0.00000000000000 0.74356966959869 0.25000000000000 0.25000000000000 0.74356966959869 -0.41666666666667 -0.41666666666667 0.64614180175922 -0.41666666666667 -0.16666666666667 0.64614180175922 -0.41666666666667 0.08333333333333 0.64614180175922 -0.41666666666667 0.33333333333333 0.64614180175922 -0.16666666666667 -0.41666666666667 0.64614180175922 -0.16666666666667 -0.16666666666667 0.64614180175922 -0.16666666666667 0.08333333333333 0.64614180175922 -0.16666666666667 0.33333333333333 0.64614180175922 0.08333333333333 -0.41666666666667 0.64614180175922 0.08333333333333 -0.16666666666667 0.64614180175922 0.08333333333333 0.08333333333333 0.64614180175922 0.08333333333333 0.33333333333333 0.64614180175922 0.33333333333333 -0.41666666666667 0.64614180175922 0.33333333333333 -0.16666666666667 0.64614180175922 0.33333333333333 0.08333333333333 0.64614180175922 0.33333333333333 0.33333333333333 0.64614180175922 -0.33333333333333 -0.33333333333333 0.54871393391974 -0.33333333333333 -0.08333333333333 0.54871393391974 -0.33333333333333 0.16666666666667 0.54871393391974 -0.33333333333333 0.41666666666667 0.54871393391974 -0.08333333333333 -0.33333333333333 0.54871393391974 -0.08333333333333 -0.08333333333333 0.54871393391974 -0.08333333333333 0.16666666666667 0.54871393391974 -0.08333333333333 0.41666666666667 0.54871393391974 0.16666666666667 -0.33333333333333 0.54871393391974 0.16666666666667 -0.08333333333333 0.54871393391974 0.16666666666667 0.16666666666667 0.54871393391974 0.16666666666667 0.41666666666667 0.54871393391974 0.41666666666667 -0.33333333333333 0.54871393391974 0.41666666666667 -0.08333333333333 0.54871393391974 0.41666666666667 0.16666666666667 0.54871393391974 0.41666666666667 0.41666666666667 0.54871393391974 -0.50000000000000 -0.50000000000000 0.45128606608026 -0.50000000000000 -0.25000000000000 0.45128606608026 -0.50000000000000 0.00000000000000 0.45128606608026 -0.50000000000000 0.25000000000000 0.45128606608026 -0.25000000000000 -0.50000000000000 0.45128606608026 -0.25000000000000 -0.25000000000000 0.45128606608026 -0.25000000000000 0.00000000000000 0.45128606608026 -0.25000000000000 0.25000000000000 0.45128606608026 0.00000000000000 -0.50000000000000 0.45128606608026 0.00000000000000 -0.25000000000000 0.45128606608026 0.00000000000000 0.00000000000000 0.45128606608026 0.00000000000000 0.25000000000000 0.45128606608026 0.25000000000000 -0.50000000000000 0.45128606608026 0.25000000000000 -0.25000000000000 0.45128606608026 0.25000000000000 0.00000000000000 0.45128606608026 0.25000000000000 0.25000000000000 0.45128606608026 -0.41666666666667 -0.41666666666667 0.35385819824078 -0.41666666666667 -0.16666666666667 0.35385819824078 -0.41666666666667 0.08333333333333 0.35385819824078 -0.41666666666667 0.33333333333333 0.35385819824078 -0.16666666666667 -0.41666666666667 0.35385819824078 -0.16666666666667 -0.16666666666667 0.35385819824078 -0.16666666666667 0.08333333333333 0.35385819824078 -0.16666666666667 0.33333333333333 0.35385819824078 0.08333333333333 -0.41666666666667 0.35385819824078 0.08333333333333 -0.16666666666667 0.35385819824078 0.08333333333333 0.08333333333333 0.35385819824078 0.08333333333333 0.33333333333333 0.35385819824078 0.33333333333333 -0.41666666666667 0.35385819824078 0.33333333333333 -0.16666666666667 0.35385819824078 0.33333333333333 0.08333333333333 0.35385819824078 0.33333333333333 0.33333333333333 0.35385819824078 -0.33333333333333 -0.33333333333333 0.25643033040131 -0.33333333333333 -0.08333333333333 0.25643033040131 -0.33333333333333 0.16666666666667 0.25643033040131 -0.33333333333333 0.41666666666667 0.25643033040131 -0.08333333333333 -0.33333333333333 0.25643033040131 -0.08333333333333 -0.08333333333333 0.25643033040131 -0.08333333333333 0.16666666666667 0.25643033040131 -0.08333333333333 0.41666666666667 0.25643033040131 0.16666666666667 -0.33333333333333 0.25643033040131 0.16666666666667 -0.08333333333333 0.25643033040131 0.16666666666667 0.16666666666667 0.25643033040131 0.16666666666667 0.41666666666667 0.25643033040131 0.41666666666667 -0.33333333333333 0.25643033040131 0.41666666666667 -0.08333333333333 0.25643033040131 0.41666666666667 0.16666666666667 0.25643033040131 0.41666666666667 0.41666666666667 0.25643033040131 &END ------------------------------------------------------------------------ Dr. Martin Konopka http://www.ccms.elf.stuba.sk/konopka.html Department of Physics, CCMS tel: +421 (0)2 60291714 Slovak University of Technology (FEI STU) fax: +421 (0)2 65411483 Ilkovicova 3, 812 19 Bratislava, Slovakia ------------------------------------------------------------------------ From Ari.P.Seitsonen at iki.fi Tue Nov 2 15:21:18 2004 From: Ari.P.Seitsonen at iki.fi (Ari P Seitsonen) Date: Tue, 2 Nov 2004 15:21:18 +0100 (CET) Subject: [CPMD-list] Surface calculations In-Reply-To: <41877DA4.9030504@TU-BS.de> References: <41877DA4.9030504@TU-BS.de> Message-ID: Dear Josef, Could you please send us the input file, and if possible also the output files? The first thing which occurs in my mind is a contradicting position of the ions and the Poisson solver, but let's see. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstrasse 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland On Tue, 2 Nov 2004, "J. Sch?le" wrote: > Hello, > I tried to get some meaningfull surface calculations. Therefor I put 48 > atoms in a cell and set the cell-size to in a way half the interatomic > distances to the "next cell" according to the periodic boundary > conditions. After a Wavefunction calculation I performed a geometry > optimization which I expected to be lower in energy - but the optimzed > geometry is instead as much as 20.2eV higher in energy ?? > Then I optimized the wavefunction again for this optimized geometry and > expected no great change in energy - but the energy dropped by 1.96eV. > > Am I wrong, or is this method not suited at all to be compared to > surface experiments with a resolution of 0.1eV and beyond? > > Thanks for any comments, > > Josef Sch?le > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue Nov 2 15:56:05 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 2 Nov 2004 15:56:05 +0100 (CET) Subject: [CPMD-list] GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER In-Reply-To: Message-ID: On Tue, 2 Nov 2004, Martin Konopka wrote: hi martin, this appears to be some kind of FAQ. please check out, e.g. http://cpmd.org/mailman/htdig/cpmd-list/2003-June/002656.html http://cpmd.org/mailman/htdig/cpmd-list/2003-November/002901.html http://cpmd.org/mailman/htdig/cpmd-list/2003-November/002907.html best regards, axel. MK> Dear CPMD developers, MK> MK> I was optimizing (with 3.9.1) wavefunctions of an Al(111) slab for some MK> value (4.05 A) of the lattice parameter. After a succesfull run I modified MK> CELL VECTORS (A1 and A2) to correspond to 4.0 A. This latter calculation MK> crashed either when I restarted (only wavefunctions) or if I started from MK> scratch. I got the error message MK> MK> GORDER| PROGRAMING ERROR. INFORM THE PROGRAMER MK> MK> PROGRAM STOPS IN SUBROUTINE GORDER| ERROR IN G-VEC ORDERING (NHG) [PROC= MK> 0] MK> MK> This problem occurs on both a SUN machine (20 processors used) and on an MK> x86 cluster (10 athlon processors). Below I give my input file. MK> Is there something wrong with the code? MK> Thank you very much. MK> MK> Best regards MK> Martin Konopka. MK> MK> MK> &CPMD MK> RESTFILE MK> 8 MK> STORE MK> 100 MK> OPTIMIZE WAVEFUNCTIONS MK> ODIIS MK> 4 MK> CONVERGENCE ORBITALS MK> 1.0D-6 MK> SPLINE POINTS QFUNCTIONS MK> 2001 MK> CENTER MOLECULE OFF MK> MEMORY BIG MK> &END MK> MK> &DFT MK> NEWCODE MK> GRADIENT CORRECTION PBEX PBEC MK> GC-CUTOFF MK> 0.1D-6 MK> &END MK> MK> &SYSTEM MK> CELL VECTORS MK> 9.79795897113271D0 -5.65685424949238D0 0.0D0 9.79795897113271D0 MK> 5.65685424949238D0 0.0D0 0.0D0 0.0D0 24.0D0 MK> ANGSTROM MK> SCALE MK> CUTOFF MK> 50.0D0 MK> &END MK> MK> &ATOMS MK> *Al-q3 MK> LMAX=D MK> 96 MK> -0.50000000000000 -0.50000000000000 0.74356966959869 MK> -0.50000000000000 -0.25000000000000 0.74356966959869 MK> -0.50000000000000 0.00000000000000 0.74356966959869 MK> -0.50000000000000 0.25000000000000 0.74356966959869 MK> -0.25000000000000 -0.50000000000000 0.74356966959869 MK> -0.25000000000000 -0.25000000000000 0.74356966959869 MK> -0.25000000000000 0.00000000000000 0.74356966959869 MK> -0.25000000000000 0.25000000000000 0.74356966959869 MK> 0.00000000000000 -0.50000000000000 0.74356966959869 MK> 0.00000000000000 -0.25000000000000 0.74356966959869 MK> 0.00000000000000 0.00000000000000 0.74356966959869 MK> 0.00000000000000 0.25000000000000 0.74356966959869 MK> 0.25000000000000 -0.50000000000000 0.74356966959869 MK> 0.25000000000000 -0.25000000000000 0.74356966959869 MK> 0.25000000000000 0.00000000000000 0.74356966959869 MK> 0.25000000000000 0.25000000000000 0.74356966959869 MK> -0.41666666666667 -0.41666666666667 0.64614180175922 MK> -0.41666666666667 -0.16666666666667 0.64614180175922 MK> -0.41666666666667 0.08333333333333 0.64614180175922 MK> -0.41666666666667 0.33333333333333 0.64614180175922 MK> -0.16666666666667 -0.41666666666667 0.64614180175922 MK> -0.16666666666667 -0.16666666666667 0.64614180175922 MK> -0.16666666666667 0.08333333333333 0.64614180175922 MK> -0.16666666666667 0.33333333333333 0.64614180175922 MK> 0.08333333333333 -0.41666666666667 0.64614180175922 MK> 0.08333333333333 -0.16666666666667 0.64614180175922 MK> 0.08333333333333 0.08333333333333 0.64614180175922 MK> 0.08333333333333 0.33333333333333 0.64614180175922 MK> 0.33333333333333 -0.41666666666667 0.64614180175922 MK> 0.33333333333333 -0.16666666666667 0.64614180175922 MK> 0.33333333333333 0.08333333333333 0.64614180175922 MK> 0.33333333333333 0.33333333333333 0.64614180175922 MK> -0.33333333333333 -0.33333333333333 0.54871393391974 MK> -0.33333333333333 -0.08333333333333 0.54871393391974 MK> -0.33333333333333 0.16666666666667 0.54871393391974 MK> -0.33333333333333 0.41666666666667 0.54871393391974 MK> -0.08333333333333 -0.33333333333333 0.54871393391974 MK> -0.08333333333333 -0.08333333333333 0.54871393391974 MK> -0.08333333333333 0.16666666666667 0.54871393391974 MK> -0.08333333333333 0.41666666666667 0.54871393391974 MK> 0.16666666666667 -0.33333333333333 0.54871393391974 MK> 0.16666666666667 -0.08333333333333 0.54871393391974 MK> 0.16666666666667 0.16666666666667 0.54871393391974 MK> 0.16666666666667 0.41666666666667 0.54871393391974 MK> 0.41666666666667 -0.33333333333333 0.54871393391974 MK> 0.41666666666667 -0.08333333333333 0.54871393391974 MK> 0.41666666666667 0.16666666666667 0.54871393391974 MK> 0.41666666666667 0.41666666666667 0.54871393391974 MK> -0.50000000000000 -0.50000000000000 0.45128606608026 MK> -0.50000000000000 -0.25000000000000 0.45128606608026 MK> -0.50000000000000 0.00000000000000 0.45128606608026 MK> -0.50000000000000 0.25000000000000 0.45128606608026 MK> -0.25000000000000 -0.50000000000000 0.45128606608026 MK> -0.25000000000000 -0.25000000000000 0.45128606608026 MK> -0.25000000000000 0.00000000000000 0.45128606608026 MK> -0.25000000000000 0.25000000000000 0.45128606608026 MK> 0.00000000000000 -0.50000000000000 0.45128606608026 MK> 0.00000000000000 -0.25000000000000 0.45128606608026 MK> 0.00000000000000 0.00000000000000 0.45128606608026 MK> 0.00000000000000 0.25000000000000 0.45128606608026 MK> 0.25000000000000 -0.50000000000000 0.45128606608026 MK> 0.25000000000000 -0.25000000000000 0.45128606608026 MK> 0.25000000000000 0.00000000000000 0.45128606608026 MK> 0.25000000000000 0.25000000000000 0.45128606608026 MK> -0.41666666666667 -0.41666666666667 0.35385819824078 MK> -0.41666666666667 -0.16666666666667 0.35385819824078 MK> -0.41666666666667 0.08333333333333 0.35385819824078 MK> -0.41666666666667 0.33333333333333 0.35385819824078 MK> -0.16666666666667 -0.41666666666667 0.35385819824078 MK> -0.16666666666667 -0.16666666666667 0.35385819824078 MK> -0.16666666666667 0.08333333333333 0.35385819824078 MK> -0.16666666666667 0.33333333333333 0.35385819824078 MK> 0.08333333333333 -0.41666666666667 0.35385819824078 MK> 0.08333333333333 -0.16666666666667 0.35385819824078 MK> 0.08333333333333 0.08333333333333 0.35385819824078 MK> 0.08333333333333 0.33333333333333 0.35385819824078 MK> 0.33333333333333 -0.41666666666667 0.35385819824078 MK> 0.33333333333333 -0.16666666666667 0.35385819824078 MK> 0.33333333333333 0.08333333333333 0.35385819824078 MK> 0.33333333333333 0.33333333333333 0.35385819824078 MK> -0.33333333333333 -0.33333333333333 0.25643033040131 MK> -0.33333333333333 -0.08333333333333 0.25643033040131 MK> -0.33333333333333 0.16666666666667 0.25643033040131 MK> -0.33333333333333 0.41666666666667 0.25643033040131 MK> -0.08333333333333 -0.33333333333333 0.25643033040131 MK> -0.08333333333333 -0.08333333333333 0.25643033040131 MK> -0.08333333333333 0.16666666666667 0.25643033040131 MK> -0.08333333333333 0.41666666666667 0.25643033040131 MK> 0.16666666666667 -0.33333333333333 0.25643033040131 MK> 0.16666666666667 -0.08333333333333 0.25643033040131 MK> 0.16666666666667 0.16666666666667 0.25643033040131 MK> 0.16666666666667 0.41666666666667 0.25643033040131 MK> 0.41666666666667 -0.33333333333333 0.25643033040131 MK> 0.41666666666667 -0.08333333333333 0.25643033040131 MK> 0.41666666666667 0.16666666666667 0.25643033040131 MK> 0.41666666666667 0.41666666666667 0.25643033040131 MK> &END MK> MK> MK> ------------------------------------------------------------------------ MK> Dr. Martin Konopka http://www.ccms.elf.stuba.sk/konopka.html MK> Department of Physics, CCMS tel: +421 (0)2 60291714 MK> Slovak University of Technology (FEI STU) fax: +421 (0)2 65411483 MK> Ilkovicova 3, 812 19 Bratislava, Slovakia MK> ------------------------------------------------------------------------ MK> _______________________________________________ MK> CPMD-list mailing list MK> CPMD-list at cpmd.org MK> http://cpmd.org/mailman/listinfo/cpmd-list MK> MK> -- ======================================================================= Dr. 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 ekasciut at unity.ncsu.edu Tue Nov 2 16:29:39 2004 From: ekasciut at unity.ncsu.edu (Eliana K Asciutto) Date: Tue, 02 Nov 2004 10:29:39 -0500 Subject: [CPMD-list] Itanium SGI Message-ID: <4187A7E3.4020106@unity.ncsu.edu> Dear all, I've compiled succesfully CPMD 3.9 in a SGI Itanium cluster. The problem is that it is very slow (compared with an Intel Xeon cluster). Perhaps I'm missing some compilation's option in order to speed it up. Here is my Makefile: #--------------- Default Configuration for SGI_LINUX_IA64_INTEL-MPI --------------- SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -fpp -D__alpha -DPOINTER8 -DLAPACK -DFFT_DEFAULT -DALPHALINUX \ -DPARALLEL=parallel -DMP_LIBRARY=__MPI -DLINUX_IA64_INTEL \ $(shell date +'-D__DATE__=\""%b %e %Y"\" -D__TIME__=\"%T\"') LFLAGS = -L/opt/intel/mkl70/lib/64 -lmkl_itp -lmkl_lapack -lmkl_itp \ -lPEPCF90 -lm -lpthread -lmpi $(QMMM_LIBS) CFLAGS = -DPGSIZE="getpagesize()" -D__alpha -DPOINTER8 -DLAPACK -DFFT_DEFAULT -DALPHALINUX \ -DPARALLEL=parallel -DMP_LIBRARY=__MPI -DLINUX_IA64_INTEL CPP = /bin/cp --remove-destination CPPFLAGS = NOOPT_FLAG = CC = gcc -O2 -c -Wall FC = efc -O2 -w -w90 -w95 -cm -c LD = efc -O2 AR = /usr/bin/ar -r Any suggestions? Thanks, Eliana -- Eliana K Asciutto North Carolina State University Deparment of Physics 127 Stinson Drive, 308 Cox Hall Raleigh, NC, 27695-8202 Tel:(919)513-0317 From Ari.P.Seitsonen at iki.fi Tue Nov 2 16:56:40 2004 From: Ari.P.Seitsonen at iki.fi (Ari P Seitsonen) Date: Tue, 2 Nov 2004 16:56:40 +0100 (CET) Subject: [CPMD-list] Helium pseudopotential In-Reply-To: <1099380494.4187370ee6913@webmail.zcu.cz> References: <1099380494.4187370ee6913@webmail.zcu.cz> Message-ID: Dear Jiri, It's easy to generate one e.g. with the package 'fhi9xpp', however one should also consider whether BLYP is a good functional if you need to describe He-He bonds; I don't know what the latest wisdom there is, but I thought that BLYP gives repulsive pair interactions. Hopefully this helps somewhat. If you don't find anything else I can generate one pseudo, but it's really very easy with 'fhi9xpp'. Greetings, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstrasse 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland On Tue, 2 Nov 2004, Jiri Houska wrote: > Hi all cpmd users, > please does anybody have (or know about) some pseudopotential(s) for helium, if > they exist? I want to inject some helium atoms into Si/B/C/N sample simulated > previously using SG_BLYP pseudopotentials, but I will consider also other kinds > of pseudopotentials. > Thanks a lot > > Jiri Houska > (now at) > School of Physics > University of Sydney > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From Ari.P.Seitsonen at iki.fi Tue Nov 2 17:41:36 2004 From: Ari.P.Seitsonen at iki.fi (Ari P Seitsonen) Date: Tue, 2 Nov 2004 17:41:36 +0100 (CET) Subject: [CPMD-list] Cluster/Gas Heating In-Reply-To: References: Message-ID: Dear Henning, Just a small addition to Axel's answer: The simulated annealing ("heating"?) leads to an exponential increase of the temperature, so you should be careful when to stop the heating. Alternatively you could implement a couple of lines to the code which would e.g. linearly increase the temperature at each time step, for example changing the "target temperature" when using the Nose thermostat. Greetings from Zurich, apsi -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=- Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/ Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 09 35 Anschrift: Physikalisch Chemisches Institut (PCI), Universit?t Z?rich (UniZh) Indirizzo: Winterthurerstrasse 190, CH-8057 Z?rich Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland On Fri, 29 Oct 2004, Axel Kohlmeyer wrote: > > ooops. i mixed up two programs. > with CPMD you specify a _scaling_ factor. > so with a parameter > 1.0 you'll increase the > temperature and with a parameters < 1.0 you'll > decrease it. > > sorry for the confusion, > axel. > > On Fri, 29 Oct 2004, Axel Kohlmeyer wrote: > > AK> On Fri, 29 Oct 2004, Henning Heiberg-Andersen wrote: > AK> > AK> henning, > AK> > AK> please check out the ANNEALING IONS keyword. if you provide > AK> a negative value it should increase the temperature during > AK> the run. > AK> > AK> regards, > AK> axel. > AK> > AK> HH> > AK> HH> Dear CPMD users, > AK> HH> > AK> HH> I want to simulate gradual heating of clusters/gases in a cubic > AK> HH> cell of constant volume, but I am not sure how/if this should be > AK> HH> done in a single CP run. > AK> HH> > AK> HH> If somebody could send me an example file or give me a hint on > AK> HH> how to set the TEMPERATURE keywords in the &CPMD section for this > AK> HH> kind of calculation, I would be very grateful. > AK> HH> > AK> HH> Sincerely, > AK> HH> > AK> HH> Henning Heiberg-Andersen > AK> HH> > AK> HH> _______________________________________________ > AK> HH> CPMD-list mailing list > AK> HH> CPMD-list at cpmd.org > AK> HH> http://cpmd.org/mailman/listinfo/cpmd-list > AK> HH> > AK> HH> > AK> > AK> > > -- > > ======================================================================= > Dr. 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. > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Tue Nov 2 17:52:48 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Tue, 2 Nov 2004 17:52:48 +0100 (CET) Subject: [CPMD-list] Itanium SGI In-Reply-To: <4187A7E3.4020106@unity.ncsu.edu> Message-ID: On Tue, 2 Nov 2004, Eliana K Asciutto wrote: dear eliana, could you please elaborate a little on the 'network' on that cluster, i.e. is this a traditional 'cluster' with ethernet or some faster interconnect like SCI, myrinet, or infiniband. or is this on of those single-system-image SMP-like altix machines? how fast are the cpus? how much cache do they have? (check out the contents of /proc/cpuinfo). if you have SMP-nodes, you may want to try setting the environment variable OMP_NUM_THREADS to 1 for all instances or your job. AFAIK, the some part of the MKL does spawn as many threads as there are SMP-cpus. in combination with MPI this can be very counterproductive. also, performance may depend on the load. do you have the machine exclusively? your compilation flags seem ok. regards, axel. EA> Dear all, EA> EA> I've compiled succesfully CPMD 3.9 in a SGI Itanium cluster. EA> The problem is that it is very slow (compared with an Intel Xeon EA> cluster). Perhaps I'm missing some compilation's option in order to EA> speed it up. EA> Here is my Makefile: EA> EA> EA> EA> #--------------- Default Configuration for SGI_LINUX_IA64_INTEL-MPI EA> --------------- EA> SRC = . EA> DEST = . EA> BIN = . EA> #QMMM_FLAGS = -D__QMECHCOUPL EA> #QMMM_LIBS = -L. -lmm EA> FFLAGS = -fpp -D__alpha -DPOINTER8 -DLAPACK -DFFT_DEFAULT -DALPHALINUX \ EA> -DPARALLEL=parallel -DMP_LIBRARY=__MPI -DLINUX_IA64_INTEL \ EA> $(shell date +'-D__DATE__=\""%b %e %Y"\" -D__TIME__=\"%T\"') EA> LFLAGS = -L/opt/intel/mkl70/lib/64 -lmkl_itp -lmkl_lapack -lmkl_itp \ EA> -lPEPCF90 -lm -lpthread -lmpi $(QMMM_LIBS) EA> CFLAGS = -DPGSIZE="getpagesize()" -D__alpha -DPOINTER8 -DLAPACK EA> -DFFT_DEFAULT -DALPHALINUX \ EA> -DPARALLEL=parallel -DMP_LIBRARY=__MPI -DLINUX_IA64_INTEL EA> CPP = /bin/cp --remove-destination EA> CPPFLAGS = EA> NOOPT_FLAG = EA> CC = gcc -O2 -c -Wall EA> FC = efc -O2 -w -w90 -w95 -cm -c EA> LD = efc -O2 EA> AR = /usr/bin/ar -r EA> EA> EA> Any suggestions? EA> Thanks, EA> EA> Eliana EA> EA> EA> -- ======================================================================= Dr. 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 i.kozin at dl.ac.uk Tue Nov 2 17:57:51 2004 From: i.kozin at dl.ac.uk (Kozin, I (Igor)) Date: Tue, 2 Nov 2004 16:57:51 -0000 Subject: [CPMD-list] Itanium SGI Message-ID: Eliana, try using -O3. Updating to ifort 8.1 is also a good idea. Altix/1500, cpmd-test/std/wat32 run1: n=4 T=431 sec n=8 T=196 n=16 T=82 n=32 T=46 Regards, Igor I. Kozin CCLRC Daresbury Laboratory http://www.cse.clrc.ac.uk/disco > -----Original Message----- > From: Eliana K Asciutto [mailto:ekasciut at unity.ncsu.edu] > Sent: 02 November 2004 15:30 > To: CPMD-list at cpmd.org > Subject: [CPMD-list] Itanium SGI > > > Dear all, > > I've compiled succesfully CPMD 3.9 in a SGI Itanium cluster. > The problem is that it is very slow (compared with an Intel Xeon > cluster). Perhaps I'm missing some compilation's option in order to > speed it up. > Here is my Makefile: > > > > #--------------- Default Configuration for SGI_LINUX_IA64_INTEL-MPI > --------------- > SRC = . > DEST = . > BIN = . > #QMMM_FLAGS = -D__QMECHCOUPL > #QMMM_LIBS = -L. -lmm > FFLAGS = -fpp -D__alpha -DPOINTER8 -DLAPACK -DFFT_DEFAULT > -DALPHALINUX \ > -DPARALLEL=parallel -DMP_LIBRARY=__MPI -DLINUX_IA64_INTEL \ > $(shell date +'-D__DATE__=\""%b %e %Y"\" -D__TIME__=\"%T\"') > LFLAGS = -L/opt/intel/mkl70/lib/64 -lmkl_itp -lmkl_lapack -lmkl_itp \ > -lPEPCF90 -lm -lpthread -lmpi $(QMMM_LIBS) > CFLAGS = -DPGSIZE="getpagesize()" -D__alpha -DPOINTER8 -DLAPACK > -DFFT_DEFAULT -DALPHALINUX \ > -DPARALLEL=parallel -DMP_LIBRARY=__MPI -DLINUX_IA64_INTEL > CPP = /bin/cp --remove-destination > CPPFLAGS = > NOOPT_FLAG = > CC = gcc -O2 -c -Wall > FC = efc -O2 -w -w90 -w95 -cm -c > LD = efc -O2 > AR = /usr/bin/ar -r > > > Any suggestions? > Thanks, > > Eliana > > > -- > Eliana K Asciutto > North Carolina State University > Deparment of Physics > 127 Stinson Drive, 308 Cox Hall > Raleigh, NC, 27695-8202 > Tel:(919)513-0317 > > > > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From cpmd_37 at kressworks.com Tue Nov 2 18:06:36 2004 From: cpmd_37 at kressworks.com (cpmd_37) Date: Tue, 2 Nov 2004 12:06:36 -0500 Subject: [CPMD-list] Helium pseudopotential In-Reply-To: Message-ID: <3948se$bklsad@mxip10a.cluster1.charter.net> The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties, Xin Xu and William A. Goddard, III, Proc Natl Acad Sci U S A. 2004 March 2; 101 (9): 2673?2677 Would work well for He-He interactions. Unfortunately, it doesn't appear to be supported in CPMD and I don't know how to implement it in the code ... Jim > -----Original Message----- > From: cpmd-list-bounces at cpmd.org > [mailto:cpmd-list-bounces at cpmd.org] On Behalf Of Ari P Seitsonen > Sent: Tuesday, November 02, 2004 10:57 AM > To: Jiri Houska > Cc: cpmd-list at cpmd.org > Subject: Re: [CPMD-list] Helium pseudopotential > > > Dear Jiri, > > It's easy to generate one e.g. with the package 'fhi9xpp', > however one should also consider whether BLYP is a good > functional if you need to describe He-He bonds; I don't know > what the latest wisdom there is, but I thought that BLYP > gives repulsive pair interactions. > > Hopefully this helps somewhat. If you don't find anything > else I can generate one pseudo, but it's really very easy > with 'fhi9xpp'. > > Greetings, > > apsi > > -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-= > *=-=*=-=*=-=*=- > Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / > http://www.iki.fi/~apsi/ > Tel +41 1 635 44 97 / Fax +41 1 635 68 38 / GSM +41 79 719 > 09 35 > Anschrift: Physikalisch Chemisches Institut (PCI), > Universit?t Z?rich (UniZh) > Indirizzo: Winterthurerstrasse 190, CH-8057 Z?rich > Address: Schweiz / Svizzera / Suisse / Svizra / Switzerland > > On Tue, 2 Nov 2004, Jiri Houska wrote: > > > Hi all cpmd users, > > please does anybody have (or know about) some > pseudopotential(s) for > > helium, if they exist? I want to inject some helium atoms into > > Si/B/C/N sample simulated previously using SG_BLYP > pseudopotentials, > > but I will consider also other kinds of pseudopotentials. > > Thanks a lot > > > > Jiri Houska > > (now at) > > School of Physics > > University of Sydney > > > > > > _______________________________________________ > > CPMD-list mailing list > > CPMD-list at cpmd.org > > http://cpmd.org/mailman/listinfo/cpmd-list > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > > > From ekasciut at unity.ncsu.edu Wed Nov 3 17:11:04 2004 From: ekasciut at unity.ncsu.edu (Eliana K Asciutto) Date: Wed, 03 Nov 2004 11:11:04 -0500 Subject: [CPMD-list] Itanium SGI In-Reply-To: References: Message-ID: <41890318.7020307@unity.ncsu.edu> Dear all, Thanks for your kindly responses. Everything is ok now. I thought I were alone in the cluster but I found out someone else using a lot of memory. Just in case someone have problems with a similar cluster, my cluster uses a Numa bus, and with the Makefile I've sent in the previous email the perfomance is very good. Thanks, Eliana -- Eliana K Asciutto North Carolina State University Deparment of Physics 127 Stinson Drive, 308 Cox Hall Raleigh, NC, 27695-8202 Tel:(919)513-0317 From oldhroft at rogova.ru Thu Nov 4 09:08:15 2004 From: oldhroft at rogova.ru (Oldhroft) Date: Thu, 04 Nov 2004 11:08:15 +0300 Subject: [CPMD-list] Re: Thanks :) Message-ID: An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041104/0aa2d551/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: price.scr Type: application/octet-stream Size: 19024 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041104/0aa2d551/attachment.obj From oldhroft at rogova.ru Thu Nov 4 10:21:41 2004 From: oldhroft at rogova.ru (Oldhroft) Date: Thu, 04 Nov 2004 12:21:41 +0300 Subject: [CPMD-list] Re: Message-ID: An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041104/2a2ad6ea/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: Price.scr Type: application/octet-stream Size: 21199 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041104/2a2ad6ea/attachment.obj From Henning.Heiberg-Andersen at fi.uib.no Thu Nov 4 13:49:07 2004 From: Henning.Heiberg-Andersen at fi.uib.no (Henning Heiberg-Andersen) Date: Thu, 4 Nov 2004 13:49:07 +0100 (CET) Subject: [CPMD-list] Classic geometry optimization possible? Message-ID: Dear CPMD users, Is it possible to perform classical geometry optimization with CPMD? (I am aware about the classical annealing option) Best regards, Henning Heiberg-Andersen From eunggun.kim at chemistry.gatech.edu Thu Nov 4 23:20:35 2004 From: eunggun.kim at chemistry.gatech.edu (Eung-Gun Kim) Date: Thu, 4 Nov 2004 17:20:35 -0500 Subject: [CPMD-list] Davidson diago of TDDFT Message-ID: <1099606835.418aab333b83e@webmail.mail.gatech.edu> Dear List Subscriber, I am trying to calculate electronic spectra using TDDFT (v3.9.1). When some of the roots are not converged after the Davidson diago step of the TDDFT matrix, I understand RDIIS kicks in. What puzzles me in my calculation is the point where this transition takes place. It seems to me that RDIIS is switched on even though either MAX ITER or MAX SUBSPACE of DAVIDSON DIAGO has not been exceeded (see portions of my output below). Is there a third criterion to stop DAVIDSON? Thanks very much for reading. Best regards, EG Kim ############################################################################# *********************** LINEAR RESPONSE ************************ Step size for numeric dmu/dn : .500E-02 Number of calculations for dmu/dn : 2 Maximum number of optimisation steps: 1000 Threshold for Hessian (Preconditioner) .5000 Optimizer for LR equations AUTOMATIC Size of ODIIS buffer 5 Size of ZDIIS buffer 4 Switch from PCG to ODIIS at .1000E+00 Switch to full preconditioning at .1000E-02 Step length .1000 Convergence criteria .1000E-04 **************************************************************** *************************** TDDFT **************************** Step size for numeric dmu/dn : .500E-02 Number of calculations for dmu/dn : 2 Tamm-Dancoff Approximation Diagonalization Method DAVIDSON Max. number of iterations 200 Convergence criteria .100E-06 Max. size of Davidson matrix 50 RDIIS Parameters NTDIISMAX= 20 NRESTDMAX= 3 RDIISTIN= .100E-02 Number of Singlet States 3 Forces calculated for state 1 **************************************************************** . . . . . *** SPECTRA| THE NEW SIZE OF THE PROGRAM IS 286956 KBytes *** == SINGLET STATES == NUMBER OF STATES TO BE INITIALIZED 3 TOTAL NUMBER OF TEST VECTORS 6 *** SPECTRA| THE NEW SIZE OF THE PROGRAM IS 319776 KBytes *** ================================================================ == DAVIDSON DIAGONALISATION OF TDDFT MATRIX == ================================================================ ITER STATES SUBSPACE RESIDUAL TCPU 1 0 3 .13533773E-01 87.40 2 0 6 .46776986E-02 88.93 3 0 9 .30463019E-02 90.23 4 0 12 .33203299E-02 91.35 5 0 15 .22075106E-02 93.19 6 0 18 .11336981E-02 96.40 7 0 21 .67511167E-03 98.32 8 0 24 .64601509E-03 100.01 9 0 27 .57523001E-03 105.70 10 0 30 .47208419E-03 373.56 11 0 33 .36949736E-03 253.12 12 0 36 .40133983E-03 752.00 13 0 39 .59391461E-03 2563.71 >>> RESIDUAL DIIS OPTIMIZATION OF ROOT 1 ITER ENERGY SUBSPACE RESIDUAL TCPU 1 2.88328 1 .30627204E-04 108.58 2 2.88311 2 .82109007E-05 155.98 3 2.88299 3 .66425066E-05 61.41 4 2.88291 4 .43031780E-05 53.93 . . . . . From binpan at MIT.EDU Fri Nov 5 01:02:27 2004 From: binpan at MIT.EDU (Bin Pan) Date: Thu, 04 Nov 2004 19:02:27 -0500 Subject: [CPMD-list] Problem when compiling CPMD-3.9.1 Message-ID: <5.2.1.1.2.20041104185909.01a92c60@po10.mit.edu> Dear CPMD fans, I am a new user and am meeting a problem when compiling CPMD. The important part of Makefile (PC-PGI-MPI) is: SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = -I/opt/mpich-gnu/include -Mr8 -pc64 LFLAGS = -L/opt/mpich-gnu/lib -lmpi -llapack -lblas $(QMMM_LIBS) CFLAGS = CPP = /lib/cpp -P -C -traditional CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET NOOPT_FLAG = CC = cc FC = pgf90 -c -fast LD = pgf90 -fast AR = And the problem is: .......................... coninp.o mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o mm_cpmd_ext_pot_f77.o mm_mddiag.o mm_forces_diag.o mm_rho_forcedr.o vdwin.o vdw.o bs_forces_diag.o bswfo.o lsforce.o setbsstate.o wrccfl.o sysdepend.o -L/opt/mpich-gnu/lib -lmpi -llapack -lblas my_para.o(.text+0x1c): In function `my_start_': : undefined reference to `mpi_init_' my_para.o(.text+0x1136): In function `my_end_': : undefined reference to `mpi_finalize_' ............................................. All errors appear in my_para.o. How to solve this problem and thank you so much in advance! From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Fri Nov 5 08:19:34 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Fri, 5 Nov 2004 08:19:34 +0100 (CET) Subject: [CPMD-list] Problem when compiling CPMD-3.9.1 In-Reply-To: <5.2.1.1.2.20041104185909.01a92c60@po10.mit.edu> Message-ID: On Thu, 4 Nov 2004, Bin Pan wrote: dear bin pan, your MPICH installation has been obviously compiled with and for the GNU fortran compiler g77, which encodes fortran subroutine names containing underscores by default differently from the PGI compilers. you can either try to make the PGI compiler more compatible by adding '-Msecond_underscore' to FFLAGS and then do 'make clean ; make' to recompile. or try to recompile MPICH for pgi (if it is not already installed) or use one of the all-compiler LAM-MPI packages that i maintain at: http://www.theochem.rub.de/~axel.kohlmeyer/cpmd-linux.html#mpi instead. regards, axel kohlmeyer. BP> Dear CPMD fans, BP> BP> I am a new user and am meeting a problem when compiling CPMD. The important BP> part of Makefile (PC-PGI-MPI) is: BP> BP> SRC = . BP> DEST = . BP> BIN = . BP> #QMMM_FLAGS = -D__QMECHCOUPL BP> #QMMM_LIBS = -L. -lmm BP> FFLAGS = -I/opt/mpich-gnu/include -Mr8 -pc64 BP> LFLAGS = -L/opt/mpich-gnu/lib -lmpi -llapack -lblas $(QMMM_LIBS) BP> CFLAGS = BP> CPP = /lib/cpp -P -C -traditional BP> CPPFLAGS = -D__Linux -D__PGI -DLAPACK -DFFT_DEFAULT \ BP> -DPARALLEL -DMP_LIBRARY=__MPI -DMYRINET BP> NOOPT_FLAG = BP> CC = cc BP> FC = pgf90 -c -fast BP> LD = pgf90 -fast BP> AR = BP> BP> And the problem is: BP> .......................... BP> coninp.o mm_cpmd_add_MM_forces_f77.o mm_cpmd_esp_charges_f77.o BP> mm_cpmd_ext_pot_f77.o mm_mddiag.o mm_forces_diag.o mm_rho_forcedr.o vdwin.o BP> vdw.o bs_forces_diag.o bswfo.o lsforce.o setbsstate.o BP> wrccfl.o sysdepend.o -L/opt/mpich-gnu/lib -lmpi -llapack -lblas BP> my_para.o(.text+0x1c): In function `my_start_': BP> : undefined reference to `mpi_init_' BP> my_para.o(.text+0x1136): In function `my_end_': BP> : undefined reference to `mpi_finalize_' BP> ............................................. BP> BP> All errors appear in my_para.o. How to solve this problem and thank you so BP> much in advance! BP> BP> _______________________________________________ BP> CPMD-list mailing list BP> CPMD-list at cpmd.org BP> http://cpmd.org/mailman/listinfo/cpmd-list BP> BP> -- ======================================================================= Dr. 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 oldhroft at rogova.ru Fri Nov 5 12:02:52 2004 From: oldhroft at rogova.ru (Oldhroft) Date: Fri, 05 Nov 2004 14:02:52 +0300 Subject: [CPMD-list] Re: Thanks :) Message-ID: An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041105/8aba5cd4/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: Joke.com Type: application/octet-stream Size: 19580 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041105/8aba5cd4/attachment.obj From hutter at pci.unizh.ch Fri Nov 5 13:34:22 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Fri, 5 Nov 2004 13:34:22 +0100 (MET) Subject: [CPMD-list] Davidson diago of TDDFT In-Reply-To: <1099606835.418aab333b83e@webmail.mail.gatech.edu> References: <1099606835.418aab333b83e@webmail.mail.gatech.edu> Message-ID: Hi > Dear List Subscriber, > > I am trying to calculate electronic spectra using TDDFT (v3.9.1). When some of > the roots are not converged after the Davidson diago step of the TDDFT matrix, I > understand RDIIS kicks in. What puzzles me in my calculation is the point where > this transition takes place. It seems to me that RDIIS is switched on even > though either MAX ITER or MAX SUBSPACE of DAVIDSON DIAGO has not been exceeded > (see portions of my output below). Is there a third criterion to stop DAVIDSON? > Thanks very much for reading. If progress in the Davidson diagonalisation is very slow and the gradient is small enough, the program switches to RDIIS. This can be controled by DAVIDSON RDIIS nrdiismax,nrestdmax,rdiistin where nrdiismax is max number of rdiis steps nrestdmax maximum number of restarts rdiistin minimum gradient to start RDIIS regards Juerg Hutter > > Best regards, > > EG Kim > > ############################################################################# > > *********************** LINEAR RESPONSE ************************ > Step size for numeric dmu/dn : .500E-02 > Number of calculations for dmu/dn : 2 > Maximum number of optimisation steps: 1000 > Threshold for Hessian (Preconditioner) .5000 > Optimizer for LR equations AUTOMATIC > Size of ODIIS buffer 5 > Size of ZDIIS buffer 4 > Switch from PCG to ODIIS at .1000E+00 > Switch to full preconditioning at .1000E-02 > Step length .1000 > Convergence criteria .1000E-04 > **************************************************************** > > *************************** TDDFT **************************** > Step size for numeric dmu/dn : .500E-02 > Number of calculations for dmu/dn : 2 > Tamm-Dancoff Approximation > Diagonalization Method DAVIDSON > Max. number of iterations 200 > Convergence criteria .100E-06 > Max. size of Davidson matrix 50 > RDIIS Parameters > NTDIISMAX= 20 NRESTDMAX= 3 RDIISTIN= .100E-02 > Number of Singlet States 3 > Forces calculated for state 1 > **************************************************************** > . > . > . > . > . > *** SPECTRA| THE NEW SIZE OF THE PROGRAM IS 286956 KBytes *** > == SINGLET STATES == > NUMBER OF STATES TO BE INITIALIZED 3 > TOTAL NUMBER OF TEST VECTORS 6 > *** SPECTRA| THE NEW SIZE OF THE PROGRAM IS 319776 KBytes *** > ================================================================ > == DAVIDSON DIAGONALISATION OF TDDFT MATRIX == > ================================================================ > ITER STATES SUBSPACE RESIDUAL TCPU > 1 0 3 .13533773E-01 87.40 > 2 0 6 .46776986E-02 88.93 > 3 0 9 .30463019E-02 90.23 > 4 0 12 .33203299E-02 91.35 > 5 0 15 .22075106E-02 93.19 > 6 0 18 .11336981E-02 96.40 > 7 0 21 .67511167E-03 98.32 > 8 0 24 .64601509E-03 100.01 > 9 0 27 .57523001E-03 105.70 > 10 0 30 .47208419E-03 373.56 > 11 0 33 .36949736E-03 253.12 > 12 0 36 .40133983E-03 752.00 > 13 0 39 .59391461E-03 2563.71 > >>> RESIDUAL DIIS OPTIMIZATION OF ROOT 1 > ITER ENERGY SUBSPACE RESIDUAL TCPU > 1 2.88328 1 .30627204E-04 108.58 > 2 2.88311 2 .82109007E-05 155.98 > 3 2.88299 3 .66425066E-05 61.41 > 4 2.88291 4 .43031780E-05 53.93 > . > . > . > . > . > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From hutter at pci.unizh.ch Fri Nov 5 13:39:27 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Fri, 5 Nov 2004 13:39:27 +0100 (MET) Subject: [CPMD-list] Classic geometry optimization possible? In-Reply-To: References: Message-ID: Hi > Is it possible to perform classical geometry optimization with CPMD? > (I am aware about the classical annealing option) You can do a "classical" geometry optimisation using the keywords OPTIMIZE GEOMETRY best combined with "LBFGS" or are you refering to a geometry optimization using classical forcefields? That is not possible with ths standard version of CPMD. regards Juerg Hutter > > Best regards, > Henning Heiberg-Andersen > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From oldhroft at rogova.ru Fri Nov 5 13:53:47 2004 From: oldhroft at rogova.ru (Oldhroft) Date: Fri, 05 Nov 2004 15:53:47 +0300 Subject: [CPMD-list] Re: Message-ID: An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041105/d52d0978/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: Price.cpl Type: application/octet-stream Size: 21575 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20041105/d52d0978/attachment.obj From mpj at fyslab.hut.fi Mon Nov 8 14:01:42 2004 From: mpj at fyslab.hut.fi (MANUEL PEREZ JIGATO) Date: Mon, 8 Nov 2004 15:01:42 +0200 (EET) Subject: [CPMD-list] CPMD subscription Message-ID: hi my CPMD password does not seem to be valid any more probably something to do with my moving? However, i still keep my email address mpj at fyslab.hut.fi from Helsinki University of Technology will you please sort this out? otherwise i would be very grateful if you could inform me accordingly (and stop sending emails with my old password if this is not valid any more) Manuel Perez Jigato From eunggun.kim at chemistry.gatech.edu Mon Nov 8 16:21:34 2004 From: eunggun.kim at chemistry.gatech.edu (Eung-Gun Kim) Date: Mon, 8 Nov 2004 10:21:34 -0500 Subject: [CPMD-list] Davidson diago of TDDFT In-Reply-To: References: <1099606835.418aab333b83e@webmail.mail.gatech.edu> Message-ID: <1099927294.418f8efef3e42@webmail.mail.gatech.edu> Dear Prof. Hutter, Thanks very much for your kind reply. Having another look at my output file after reading your message carefully, I thought it might make it easier to tune the parameters if the gradient information is also printed in the output file. Best regards, EG Kim Quoting Juerg Hutter : > Hi > > > Dear List Subscriber, > > > > I am trying to calculate electronic spectra using TDDFT (v3.9.1). When > some of > > the roots are not converged after the Davidson diago step of the TDDFT > matrix, I > > understand RDIIS kicks in. What puzzles me in my calculation is the point > where > > this transition takes place. It seems to me that RDIIS is switched on even > > though either MAX ITER or MAX SUBSPACE of DAVIDSON DIAGO has not been > exceeded > > (see portions of my output below). Is there a third criterion to stop > DAVIDSON? > > Thanks very much for reading. > > If progress in the Davidson diagonalisation is very slow and the gradient > is small enough, the program switches to RDIIS. This can be controled by > > DAVIDSON RDIIS > nrdiismax,nrestdmax,rdiistin > > where nrdiismax is max number of rdiis steps > nrestdmax maximum number of restarts > rdiistin minimum gradient to start RDIIS > > regards > > Juerg Hutter > > > > > > > > Best regards, > > > > EG Kim > > > > > ############################################################################# > > > > *********************** LINEAR RESPONSE ************************ > > Step size for numeric dmu/dn : .500E-02 > > Number of calculations for dmu/dn : 2 > > Maximum number of optimisation steps: 1000 > > Threshold for Hessian (Preconditioner) .5000 > > Optimizer for LR equations AUTOMATIC > > Size of ODIIS buffer 5 > > Size of ZDIIS buffer 4 > > Switch from PCG to ODIIS at .1000E+00 > > Switch to full preconditioning at .1000E-02 > > Step length .1000 > > Convergence criteria .1000E-04 > > **************************************************************** > > > > *************************** TDDFT **************************** > > Step size for numeric dmu/dn : .500E-02 > > Number of calculations for dmu/dn : 2 > > Tamm-Dancoff Approximation > > Diagonalization Method DAVIDSON > > Max. number of iterations 200 > > Convergence criteria .100E-06 > > Max. size of Davidson matrix 50 > > RDIIS Parameters > > NTDIISMAX= 20 NRESTDMAX= 3 RDIISTIN= .100E-02 > > Number of Singlet States 3 > > Forces calculated for state 1 > > **************************************************************** > > . > > . > > . > > . > > . > > *** SPECTRA| THE NEW SIZE OF THE PROGRAM IS 286956 KBytes *** > > == SINGLET STATES == > > NUMBER OF STATES TO BE INITIALIZED 3 > > TOTAL NUMBER OF TEST VECTORS 6 > > *** SPECTRA| THE NEW SIZE OF THE PROGRAM IS 319776 KBytes *** > > ================================================================ > > == DAVIDSON DIAGONALISATION OF TDDFT MATRIX == > > ================================================================ > > ITER STATES SUBSPACE RESIDUAL TCPU > > 1 0 3 .13533773E-01 87.40 > > 2 0 6 .46776986E-02 88.93 > > 3 0 9 .30463019E-02 90.23 > > 4 0 12 .33203299E-02 91.35 > > 5 0 15 .22075106E-02 93.19 > > 6 0 18 .11336981E-02 96.40 > > 7 0 21 .67511167E-03 98.32 > > 8 0 24 .64601509E-03 100.01 > > 9 0 27 .57523001E-03 105.70 > > 10 0 30 .47208419E-03 373.56 > > 11 0 33 .36949736E-03 253.12 > > 12 0 36 .40133983E-03 752.00 > > 13 0 39 .59391461E-03 2563.71 > > >>> RESIDUAL DIIS OPTIMIZATION OF ROOT 1 > > ITER ENERGY SUBSPACE RESIDUAL TCPU > > 1 2.88328 1 .30627204E-04 108.58 > > 2 2.88311 2 .82109007E-05 155.98 > > 3 2.88299 3 .66425066E-05 61.41 > > 4 2.88291 4 .43031780E-05 53.93 > > . > > . > > . > > . > > . > > > > _______________________________________________ > > CPMD-list mailing list > > CPMD-list at cpmd.org > > http://cpmd.org/mailman/listinfo/cpmd-list > > > From martin.konopka at stuba.sk Tue Nov 9 09:54:07 2004 From: martin.konopka at stuba.sk (Martin Konopka) Date: Tue, 9 Nov 2004 09:54:07 +0100 (CET) Subject: [CPMD-list] How to initialize PIMD without RESTART_ files Message-ID: Dear CPMD community, Can someone advise me what necessary ingredients to the input file am I missing? I would like to start a basic PIMD run (primitive variables) with e.g. H2 molecule from scratch but the program (v3.9.1) complaints about missing restart files (although I am not using the RESTART keyword). My input file looks like &CPMD PATH INTEGRAL MOLECULAR DYNAMICS BO CONVERGENCE ORBITALS 1.0D-6 MAXSTEP 1000 NOSE IONS MASSIVE 300.0D0 4000.0D0 NOSE PARAMETERS 4 0 0 1.0D0 7 1 TIMESTEP 30.0D0 TRAJECTORY SAMPLE 1 SPLINE POINTS QFUNCTIONS 2001 CENTER MOLECULE OFF MEMORY BIG &END &PIMD INITIALIZATION GENERATE REPLICAS DEBROGLIE 500.0D0 TROTTER DIMENSION 10 &END &DFT NEWCODE GRADIENT CORRECTION PBEX PBEC GC-CUTOFF 5.0D-5 &END &SYSTEM SYMMETRY 0 POISSON SOLVER TUCKERMAN ANGSTROM CELL 8.0D0 1.0D0 1.0D0 0.0D0 0.0D0 0.0D0 CUTOFF 25.0D0 CHARGE 0 &END &ATOMS *H.uspp BINARY NEWF TPSEU LMAX=S 2 4.0D0 4.0D0 4.4D0 4.0D0 4.0D0 3.6D0 &END On the output I can see *** PI_MDPT| THE NEW SIZE OF THE PROGRAM IS 14908/ 24368 kBYTES *** 14632/ 24296 **************************************************************** THERMOSTATS: CHANGE IONIC NOSE FREQUENCIES IN PATH INTEGRAL CASE FOR PRIMITIVE PROPAGATOR CHARACTERISTIC FREQUENCY FOR IP=1 : 4138.13 CM**-1 CHARACTERISTIC FREQUENCY FOR IP>1 : 4138.13 CM**-1 **************************************************************** ZHRWF| RESTART FILE NOT FOUND: ./RESTART_1 PROGRAM STOPS IN SUBROUTINE ZHRWF| FILE NOT FOUND [PROC= 0] Thank you very much. Best regards Martin Konopka. From Reinout.Declerck at UGent.be Tue Nov 9 21:37:54 2004 From: Reinout.Declerck at UGent.be (Reinout Declerck) Date: Tue, 9 Nov 2004 21:37:54 +0100 Subject: [CPMD-list] Vanderbilt Qfunc Message-ID: <1100032674.41912aa297edb@mail.ugent.be> Dear all, When initializing the Vanderbilt pseudopotentials during a CPMD run, the subroutine Readvan.F is called. In this subroutine, the array Qfunc is read. I'm confused whether or not this array is the non-pseudized version of the Q_ij-matrix, psi*_i x psi_j - phi*_i x phi_j (psi=AE orbital, phi=PSEUDO-orbital). Can anyone help me out on this? Kind regards, Reinout Declerck -- From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Nov 10 09:18:35 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 10 Nov 2004 09:18:35 +0100 Subject: [CPMD-list] How to initialize PIMD without RESTART_ files In-Reply-To: Your message of "Tue, 09 Nov 2004 09:54:07 +0100." Message-ID: <200411100818.iAA8IZc23411@yello.theochem.ruhr-uni-bochum.de> >>> "MK" == Martin Konopka writes: MK> Dear CPMD community, MK> Can someone advise me what necessary ingredients to the input file am I MK> missing? I would like to start a basic PIMD run (primitive variables) MK> with e.g. H2 molecule from scratch but the program (v3.9.1) complaints MK> about missing restart files (although I am not using the RESTART keyword). dear martin, the path-integral part of cpmd does not have the full support for restart handling, job initialization etc. please try a pimd-wavefunction optimiztion first, or try normal wavefunction optimization and then copy the RESTART.1 file to RESTART_1, RESTART_2, and so on. so time ago i had a shot at making it more consistent with the (recent) improvements in CPMD's file handling, but it soon emerged, that it is non-trivial and i stopped because there was no real demand. best regards, axel. -- ======================================================================= 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 Wed Nov 10 18:36:04 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Wed, 10 Nov 2004 18:36:04 +0100 (MET) Subject: [CPMD-list] Vanderbilt Qfunc In-Reply-To: <1100032674.41912aa297edb@mail.ugent.be> References: <1100032674.41912aa297edb@mail.ugent.be> Message-ID: Hi > When initializing the Vanderbilt pseudopotentials during a CPMD run, the > subroutine Readvan.F is called. In this subroutine, the array Qfunc is read. I'm > confused whether or not this array is the non-pseudized version of the > Q_ij-matrix, psi*_i x psi_j - phi*_i x phi_j (psi=AE orbital, > phi=PSEUDO-orbital). Can anyone help me out on this? This is correct, it's the augmentation function as you describe it. regards Juerg Hutter > > Kind regards, > > Reinout Declerck > > > -- > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From galia_mex at yahoo.com Wed Nov 10 19:53:06 2004 From: galia_mex at yahoo.com (Galina K.) Date: Wed, 10 Nov 2004 12:53:06 -0600 (CST) Subject: [CPMD-list] Pseudopotential for Carbon Message-ID: <20041110185306.22875.qmail@web53601.mail.yahoo.com> Dear all! Did somebody generated a pseudopotential for carbon using PBE functional? We need one really bad! :( Galina Kalibaeva _________________________________________________________ Do You Yahoo!? Informaci?n de Estados Unidos y Am?rica Latina, en Yahoo! Noticias. Vis?tanos en http://noticias.espanol.yahoo.com From hutter at pci.unizh.ch Thu Nov 11 10:07:13 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Thu, 11 Nov 2004 10:07:13 +0100 (MET) Subject: [CPMD-list] Pseudopotential for Carbon In-Reply-To: <20041110185306.22875.qmail@web53601.mail.yahoo.com> References: <20041110185306.22875.qmail@web53601.mail.yahoo.com> Message-ID: Hi Galina > Did somebody generated a pseudopotential for carbon > using PBE functional? Have a look here http://www.unizh.ch/pci/gruppe.hutter/e/information/pseudo.tar.gz regards Juerg > We need one really bad! :( > Galina Kalibaeva > > _________________________________________________________ > Do You Yahoo!? > Informaci?n de Estados Unidos y Am?rica Latina, en Yahoo! Noticias. > Vis?tanos en http://noticias.espanol.yahoo.com > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From Henning.Heiberg-Andersen at fi.uib.no Thu Nov 11 11:42:24 2004 From: Henning.Heiberg-Andersen at fi.uib.no (Henning Heiberg-Andersen) Date: Thu, 11 Nov 2004 11:42:24 +0100 (CET) Subject: [CPMD-list] SCRATCH ARRAY TOO SMALL in geometry optimization Message-ID: Dear CPMD users, During a geometry optimization with CPMD, version 3.7, I get the following message: PROGRAM STOPS IN SUBROUTINE RGDIIS| SCRATCH ARRAY TOO SMALL [PROC= 0] What is the way out of this? Best regards, Henning Heiberg-Andersen From hutter at pci.unizh.ch Thu Nov 11 22:25:36 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Thu, 11 Nov 2004 22:25:36 +0100 (MET) Subject: [CPMD-list] SCRATCH ARRAY TOO SMALL in geometry optimization In-Reply-To: References: Message-ID: Hi this bug was reported before and fixed almost two years ago. You should update to the latest version, where many more bugs have been fixed and new functionality included. If for some reason you want to stay with the outdated version here is the bug fix for file rgdiis.F 30c30,32 < IF(IDIIS.GT.MGDIIS) IDIIS=MGDIIS --- > IF(IDIIS.GT.MGDIIS) THEN > IDIIS=MGDIIS > ENDIF 50c52 < CALL TEST_SCR('RGDIIS','NODIM*NODIM+7*NODIM+MGDIIS+10*NODIM', --- > CALL TEST_SCR('RGDIIS','NODIM*NODIM+NODIM*MGDIIS+7*NODIM+MGDIIS', 149,150c151,156 < LRGDIIS=NODIM*NODIM+7*NODIM+MGDIIS+10*NODIM < TAG ='NODIM*NODIM+7*NODIM+MGDIIS+10*NODIM' --- > LRGDIIS=MAX( > & NODIM*NODIM > & +NODIM*MGDIIS > & +7*NODIM+MGDIIS, > & 10*NODIM) > TAG ='NODIM*NODIM+NODIM*MGDIIS+...' regards Juerg Hutter ---------------------------------------------------------- Juerg Hutter Phone : ++41 1 635 4491 Physical Chemistry Institute FAX : ++41 1 635 6838 University of Zurich E-mail: hutter at pci.unizh.ch Winterthurerstrasse 190 CH-8057 Zurich, Switzerland ---------------------------------------------------------- On Thu, 11 Nov 2004, Henning Heiberg-Andersen wrote: > > Dear CPMD users, > > During a geometry optimization with CPMD, version 3.7, I get the > following message: > > PROGRAM STOPS IN SUBROUTINE RGDIIS| SCRATCH ARRAY TOO SMALL [PROC= 0] > > What is the way out of this? > > Best regards, > Henning Heiberg-Andersen > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From proffess2 at yahoo.com Thu Nov 4 15:29:09 2004 From: proffess2 at yahoo.com (Sergey Lisenkov) Date: Thu, 04 Nov 2004 14:29:09 -0000 Subject: [CPMD-list] Compilation on HP Message-ID: <20041104142906.67115.qmail@web61304.mail.yahoo.com> Dear CPMD authors and users, I tried to compile CPMD code on HP machine in 32-bit mode. I succesfully compiled the code in 64-bit mode, in 32-bit mode I got an error: .... /usr/ccs/bin/ld: (Warning) At least one PA 2.0 object file (timetag.o) was detected. The linked output may not run on a PA 1. x system. /usr/ccs/bin/ld: Unsatisfied symbols: derf (code) azzero (code) timec (code) timef (code) derfc (code) memme (code) zazzero (code) *** Error exit code 1 My Makefile is: #---------------------------------------------------------------------------- # Makefile for cpmd.x (plane wave electronic calculation) # Configuration: HPUX_PA20-MPI # Creation of Makefile: Nov 2 2004 # on HP-UX dark B.11.11 U 9000/800 1458144849 unlimited-user license # Author: proffess #---------------------------------------------------------------------------- # SHELL = /bin/sh # #--------------- Default Configuration for HPUX_PA20-MPI --------------- SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = +O3 +Odataprefetch +Onolimit +DA2.0 +DS2.0 +U77 +Onoopenmp \ +externals=equiv_file -I/opt/mpi/include LFLAGS = +O3 +U77 +DA2.0 +DS2.0 +Onoopenmp \ -L/opt/mpi/lib/pa2.0/ -lmpi \ -L/opt/mlib/lib/pa2.0/ -llapack -lveclib -llapack -lm $(QMMM_LIBS) CFLAGS = -D__HP +DA2.0 +DS2.0 +O2 +Odataprefetch +Onolimit CPP = /usr/ccs/lbin/cpp CPPFLAGS = -D__HP -DFFT_DEFAULT -DLAPACK -DPARALLEL=parallel \ -DMP_LIBRARY=__MPI NOOPT_FLAG = CC = cc +DA2.0 +DD32 FC = f90 -c +DA2.0 LD = f90 +DA2.0 AR = /usr/bin/ar -r #---------------------------------------------------------------------------- Any hints? Thank you very much, Best wishes, Sergey __________________________________ Do you Yahoo!? Check out the new Yahoo! Front Page. www.yahoo.com From aldo at titan.ipicyt.edu.mx Thu Nov 4 18:03:16 2004 From: aldo at titan.ipicyt.edu.mx (DR.ALDO ROMERO) Date: Thu, 04 Nov 2004 17:03:16 -0000 Subject: [CPMD-list] spinden file Message-ID: Dear CPMD users, I have done an LSD calculation and I was wondering the meaning of one fo the output files.. is the SPINDEN file = rho_up - rho_down? or is rho_up + rho_down?? Thank in advance -aldo. ----------------------------------------------------------------------- -- Prof. Aldo Humberto Romero IPICyT Camino a la presa San Jose 2055 Colonia Lomas 4a seccion C.P 78216 San Luis Potosi, SLP Mexico email: aldo at ipicyt.edu.mx Phone: (52)-444-8342000 Ext 2035 Fax: (52)-444-8342010 http://materials.ipicyt.edu.mx/ From proffess2 at yahoo.com Fri Nov 5 09:30:44 2004 From: proffess2 at yahoo.com (Sergey Lisenkov) Date: Fri, 05 Nov 2004 08:30:44 -0000 Subject: [CPMD-list] Compilation on HP Message-ID: <20041105083041.30438.qmail@web61310.mail.yahoo.com> Dear CPMD authors and users, I tried to compile CPMD code on HP machine in 32-bit mode. I succesfully compiled the code in 64-bit mode, in 32-bit mode I got an error: .... /usr/ccs/bin/ld: (Warning) At least one PA 2.0 object file (timetag.o) was detected. The linked output may not run on a PA 1. x system. /usr/ccs/bin/ld: Unsatisfied symbols: derf (code) azzero (code) timec (code) timef (code) derfc (code) memme (code) zazzero (code) *** Error exit code 1 My Makefile is: #---------------------------------------------------------------------------- # Makefile for cpmd.x (plane wave electronic calculation) # Configuration: HPUX_PA20-MPI # Creation of Makefile: Nov 2 2004 # on HP-UX dark B.11.11 U 9000/800 1458144849 unlimited-user license # Author: proffess #---------------------------------------------------------------------------- # SHELL = /bin/sh # #--------------- Default Configuration for HPUX_PA20-MPI --------------- SRC = . DEST = . BIN = . #QMMM_FLAGS = -D__QMECHCOUPL #QMMM_LIBS = -L. -lmm FFLAGS = +O3 +Odataprefetch +Onolimit +DA2.0 +DS2.0 +U77 +Onoopenmp \ +externals=equiv_file -I/opt/mpi/include LFLAGS = +O3 +U77 +DA2.0 +DS2.0 +Onoopenmp \ -L/opt/mpi/lib/pa2.0/ -lmpi \ -L/opt/mlib/lib/pa2.0/ -llapack -lveclib -llapack -lm $(QMMM_LIBS) CFLAGS = -D__HP +DA2.0 +DS2.0 +O2 +Odataprefetch +Onolimit CPP = /usr/ccs/lbin/cpp CPPFLAGS = -D__HP -DFFT_DEFAULT -DLAPACK -DPARALLEL=parallel \ -DMP_LIBRARY=__MPI NOOPT_FLAG = CC = cc +DA2.0 +DD32 FC = f90 -c +DA2.0 LD = f90 +DA2.0 AR = /usr/bin/ar -r #---------------------------------------------------------------------------- Any hints? Thank you very much, Best wishes, Sergey __________________________________ Do you Yahoo!? Check out the new Yahoo! Front Page. www.yahoo.com -------------- next part -------------- An embedded message was scrubbed... From: Sergey Lisenkov Subject: Compilation on HP Date: Thu, 4 Nov 2004 06:29:06 -0800 (PST) Size: 2219 Url: http://cpmd.org/pipermail/cpmd-list/attachments/20041105/a9dbc370/attachment.mht From eunggun.kim at chemistry.gatech.edu Wed Nov 24 16:19:34 2004 From: eunggun.kim at chemistry.gatech.edu (Eung-Gun Kim) Date: Wed, 24 Nov 2004 10:19:34 -0500 Subject: [CPMD-list] "True" Eigenvalues Message-ID: <1101309574.41a4a6861f205@webmail.mail.gatech.edu> Dear List Subscribers, I was told that in most plane-wave/pseudopotential codes, there is a constant energy term dropped when eigenvalues are calculated. For most purposes where only the energy difference matters, one would not need this dropped term. However, in some instances, for example, when one calculates the work function OR compares HOMO/LUMO levels between two different molecules, this dropped term is to be recovered. Is there a way to retrieve this missing term to obtain "true" eigenvalues? Thanks very much for reading. Best regards, EG Kim From cur at zurich.ibm.com Fri Nov 26 14:49:34 2004 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Fri, 26 Nov 2004 14:49:34 +0100 Subject: [CPMD-list] IBM Zurich Research Laboratory - openings - Message-ID: Dear all, in the near future we may have openings for the following positions: 1) Post Doctoral Position in the Computational Biochemistry and Materials Science Group to work on multiscale simulations of semiconductors interfaces. 2) Post Doctoral and/or PhD student positions in the Computational Biochemistry and Materials Science Group to work on molecular simulations of ligand-protein and protein-protein interactions. In both cases a solid background in molecular simulations and programming skills are required. Please have a look at www.zurich.ibm.com/deepcomputing/ for more information. If you are interested - please submit a CV to myself (cur at zurich.ibm.com) or to Dr. Wanda Andreoni - (and at zurich.ibm.com). Best Regards, A.Curioni Alessandro CURIONI, PhD Research Staff Member Computational Biochemistry and Material Science group IBM Research Division - Zurich Research Laboratory Saumerstrasse 4 8003 Rueschlikon - Switzerland e-mail: cur at zurich.ibm.com www: www.zurich.ibm.com Tel: +41-1-7248633 Fax: +41-1-7248958 From oleg.yazyev at epfl.ch Fri Nov 26 14:59:50 2004 From: oleg.yazyev at epfl.ch (Oleg Yazyev) Date: Fri, 26 Nov 2004 14:59:50 +0100 Subject: [CPMD-list] spinden file In-Reply-To: References: Message-ID: <149364548000.20041126145950@epfl.ch> Dear DR.ALDO, DAR> Dear CPMD users, DAR> I have done an LSD calculation and I was wondering the meaning of DAR> one fo the output files.. is the SPINDEN file = rho_up - rho_down? DAR> or is rho_up + rho_down?? spinden = rho_down - rho_up for me it was also surprise some time ago... -- Best regards, Oleg ______________________________________________________ Oleg Yazyev Ecole Polytechnique F?d?rale de Lausanne (EPFL) Institut des Sciences et Ing?nierie Chimiques 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 Fri Nov 26 15:02:11 2004 From: oleg.yazyev at epfl.ch (Oleg Yazyev) Date: Fri, 26 Nov 2004 15:02:11 +0100 Subject: [CPMD-list] spinden file In-Reply-To: <149364548000.20041126145950@epfl.ch> References: <149364548000.20041126145950@epfl.ch> Message-ID: <180364689562.20041126150211@epfl.ch> OY> Dear DR.ALDO, DAR>> Dear CPMD users, DAR>> I have done an LSD calculation and I was wondering the meaning of DAR>> one fo the output files.. is the SPINDEN file = rho_up - rho_down? DAR>> or is rho_up + rho_down?? or it would be more correct to say that spin-density is defined in CPMD as spinden = rho_beta - rho_alpha OY> spinden = rho_down - rho_up OY> for me it was also surprise some time ago... -- Best regards, Oleg ______________________________________________________ Oleg Yazyev Ecole Polytechnique F?d?rale de Lausanne (EPFL) Institut des Sciences et Ing?nierie Chimiques 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 cur at zurich.ibm.com Thu Nov 25 17:05:05 2004 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Thu, 25 Nov 2004 17:05:05 +0100 Subject: [CPMD-list] IBM Zurich Research Laboratory - possible openings - Message-ID: Dear all, in the near future we may have openings for the following positions: 1) Post Doctoral Position in the Computational Biochemistry and Materials Science Group to work on multiscale simulations of semiconductors interfaces. 2) Post Doctoral and/or PhD student positions in the Computational Biochemistry and Materials Science Group to work on molecular simulations of ligand-protein and protein-protein interactions. In both cases a solid background in molecular simulations and programming skills are required. Please have a look at www.zurich.ibm.com/deepcomputing/ for more information. If you are interested - please submit a CV to myself (cur at zurich.ibm.com) or to Dr. Wanda Andreoni - (and at zurich.ibm.com). Best Regards, A.Curioni From bob at bob.usuhs.mil Fri Nov 26 19:54:01 2004 From: bob at bob.usuhs.mil (Robert Williams) Date: Fri, 26 Nov 2004 13:54:01 -0500 Subject: [CPMD-list] highest levels of theory Message-ID: <41A77BC9.3030207@bob.usuhs.mil> Dear list subscribers, What might be regarded as the highest levels of theory available in cpmd, double numerical with polarization or better, particularly that include functionals appropriate for estimating dispersion forces - such as pbe? My initial calculations on a unit cell of N-methylacetamide using the default lda correlation (PZ) with pbe (from contrib/pseudo/[H,C,N]_MT_PBE.psp) yielded very accurate frequencies for internal modes, with fairly accurate displacements (INS intensities), but fairly poor frequencies for interactions. My calculations using dnp/gga/pbe with DMol3 have done better on all accounts except for INS intensities. Could someone recommend a good combination for correlation and gradient correction? GRADIENT CORRECTION [GGAX?,PBEX?, REVPBEX?] [GGAC?,PBEC?,REVPBEC?]? -- Dr. Robert Williams Dept. of Biomedical Informatics Uniformed Services University 301-295-3568 From yvan at ms.ifoc.kyushu-u.ac.jp Sat Nov 27 05:47:40 2004 From: yvan at ms.ifoc.kyushu-u.ac.jp (Yvan Girard) Date: Sat, 27 Nov 2004 13:47:40 +0900 Subject: [CPMD-list] Au clusters with Vanderbilt USPP Message-ID: <200411271347.40289.yvan@ms.ifoc.kyushu-u.ac.jp> Dear CPMD users, For my very first steps with the CPMD calculations, I would like to perform some geometry optimization of Au clusters. I tried several pseudopotentials and functionnals, but I am a bit surprised by the results with VDB pp. Even with the simple Au-Au dimer, and after a very long geometry optimization, I finally get an interatomic distance of 3.4 angstroms (about 2.6 A expected). With Trouiller-Martin pseudopotentials, I get a reasonable distance (2.5 A) even with a very low cutoff value (40 Ry). Can you tell me what I did wrong? Yvan. ******************************************** INPUT FILE - starting geometry ~ 3 Ang. with pp from http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/079-Au/ *********************** &CPMD OPTIMIZE GEOMETRY XYZ SAMPLE 1 CONVERGENCE ORBITALS 1E-6 CONVERGENCE GEOMETRY 1E-4 MEMORY BIG PCG RHOOUT STORE 35 &END &DFT FUNCTIONAL GGA GC-CUTOFF 5.0E-06 &END &SYSTEM SYMMETRY 0 ANGSTROM CELL 8 1 1 0.0 0.0 0.0 CUTOFF 40. &END &ATOMS *079-Au-gpw-n-campos.uspp NEWF BINARY TPSEU LMAX=D 2 4.359520854514 5.319510212275 5.000738935348 3.413895342766 2.595692582913 5.169297862747 &END *************************************** Parts of the OUTPUT file : ********************************** PROGRAM CPMD STARTED AT: Thu Nov 18 23:55:47 2004 VERSION 3.9.1 THE JOB WAS SUBMITTED BY: yvan OPTIMIZATION OF IONIC POSITIONS PATH TO THE RESTART FILES: ./ GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 35 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR STORE ELECTRON DENSITY AT THE END OF THE RUN FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-06 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED CG THRESHOLD FOR THE HESSIAN IS 0.5000 FULL ELECTRONIC GRADIENT IS USED CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-04 GEOMETRY OPTIMIZATION BY GDIIS/BFGS SIZE OF GDIIS MATRIX: 5 GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) 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) GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 5.00000E-06 EXCHANGE ENERGY [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671 (1992)] CORRELATION ENERGY [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671 (1992)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1324/ 18900 kBYTES *** >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Au 8.452391 10.132538 7.399639 3 2 Au 6.665417 4.985269 7.718169 3 **************************************************************** NUMBER OF STATES: 11 NUMBER OF ELECTRONS: 22.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 OCCUPATION 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 ============================================================ | pseudopotential report: version 7.3.5 date 11- 9-2004 | ------------------------------------------------------------ | Au (US s-loc) Perdew Wang 1991 exchange-corr | | z = 79.00 zv = 11.00 exfact = 4.00000 | | etot =-101.80699 | | index orbital occupation energy | | 1 520 9.50 -0.67 | | 2 600 1.00 -0.52 | | 3 610 0.50 -0.11 | | keyps = 3 ifpcor = 1 | | rinner = 1.10 for L= 1 | | rinner = 1.10 for L= 2 | | rinner = 1.10 for L= 3 | | rinner = 1.10 for L= 4 | | rinner = 1.10 for L= 5 | | new generation scheme: | | nbeta = 3 kkbeta = 747 rcloc = 2.3723 | | ibeta l epsilon rcut iptype | | 1 1 -0.11 2.37 3 | | 2 2 -0.67 1.90 2 | | 3 2 0.00 1.90 2 | | npf = 8 ptryc = 10.000 | | lloc = 0 eloc = -0.523 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Au 196.9670 1.2000 YES VANDERBILT * **************************************************************** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 6244/ 31408 kBYTES *** ************************** SUPERCELL *************************** THIS IS AN ISOLATED SYSTEM CALCULATION POISSON EQUATION SOLVER : HOCKNEY COULOMB SMOOTHING RADIUS : 1.080 SYMMETRY: SIMPLE CUBIC LATTICE CONSTANT(a.u.): 15.11781 CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 3455.14651 LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661 REAL SPACE MESH: 64 64 64 WAVEFUNCTION CUTOFF(RYDBERG): 40.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 160.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 7386 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 59133 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 21540/ 47868 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 28956/ 45612 kBYTES *** *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 31720/ 48224 kBYTES *** GENERATE ATOMIC BASIS SET Au SLATER ORBITALS 5D ALPHA= 3.9625 OCCUPATION=10.00 6S ALPHA= 0.8810 OCCUPATION= 1.00 INITIALIZATION TIME: 14.71 SECONDS *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 32120/ 54340 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 32312/ 80952 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 34408/ 83036 kBYTES *** ATRHO| CHARGE(R-SPACE): 22.000000 (G-SPACE): 22.000000 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Au 8.452391 10.132538 7.399639 2 Au 6.665417 4.985269 7.718169 **************************************************************** DEGREES OF FREEDOM FOR SYSTEM: 3 INITIALIZE EMPIRICAL HESSIAN <<<<< ASSUMED BONDS >>>>> 2 <--> 1 TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 **************************************************************** * ATOMIC COORDINATES * **************************************************************** 1 Au 8.452391 10.132538 7.399639 2 Au 6.665417 4.985269 7.718169 **************************************************************** CPU TIME FOR INITIALIZATION 3.15 SECONDS ================================================================ = GEOMETRY OPTIMIZATION = ================================================================ NFI GEMAX CNORM ETOT DETOT TCPU EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS [...] [...] [...] [...] [...] **************************************************************** *** TOTAL STEP NR. 9967 GEOMETRY STEP NR. 148 *** *** GNMAX= 2.082271E-02 [1.77E-03] ETOT= -71.375704 *** *** GNORM= 1.378784E-02 DETOT= 1.486E-05 *** *** CNSTR= 0.000000E+00 TCPU= 141.87 *** **************************************************************** 1 2.737E-04 3.911E-05 -71.375701 2.312E-06 2.09 2 2.409E-04 3.401E-05 -71.375704 -2.259E-06 2.08 3 1.980E-04 2.747E-05 -71.375706 -2.360E-06 2.08 4 1.591E-04 2.173E-05 -71.375707 -1.573E-06 2.07 5 1.273E-04 1.721E-05 -71.375708 -9.093E-07 2.07 6 1.019E-04 1.374E-05 -71.375709 -4.998E-07 2.07 7 8.167E-05 1.106E-05 -71.375709 -2.648E-07 2.08 8 6.550E-05 8.995E-06 -71.375709 -1.324E-07 2.08 RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 9 5.256E-05 7.387E-06 -71.375709 -5.869E-08 2.07 10 4.220E-05 6.125E-06 -71.375709 -1.853E-08 2.07 11 3.389E-05 5.126E-06 -71.375709 2.500E-09 2.09 12 2.577E-05 4.140E-06 -71.375709 1.833E-08 2.08 13 1.961E-05 3.323E-06 -71.375709 2.760E-08 2.08 14 1.575E-05 2.681E-06 -71.375709 2.928E-08 2.07 15 1.329E-05 2.176E-06 -71.375709 2.694E-08 2.09 16 1.183E-05 1.765E-06 -71.375709 2.317E-08 2.08 17 1.063E-05 1.422E-06 -71.375709 1.904E-08 2.08 18 9.609E-06 1.130E-06 -71.375709 1.494E-08 2.07 19 8.742E-06 8.838E-07 -71.375709 1.099E-08 2.07 20 7.996E-06 6.816E-07 -71.375709 7.339E-09 2.08 21 7.346E-06 5.265E-07 -71.375709 4.173E-09 2.09 22 6.750E-06 4.191E-07 -71.375709 1.815E-09 2.09 23 6.199E-06 3.628E-07 -71.375709 4.852E-11 2.09 24 5.681E-06 3.452E-07 -71.375709 -1.123E-09 2.09 25 5.187E-06 3.449E-07 -71.375709 -1.801E-09 2.08 26 4.711E-06 3.446E-07 -71.375709 -2.116E-09 2.09 27 4.252E-06 3.355E-07 -71.375709 -2.188E-09 2.07 28 3.813E-06 3.150E-07 -71.375709 -2.118E-09 2.07 29 3.400E-06 2.840E-07 -71.375709 -1.981E-09 2.07 30 3.021E-06 2.457E-07 -71.375709 -1.836E-09 2.08 31 2.681E-06 2.046E-07 -71.375709 -1.718E-09 2.09 32 2.383E-06 1.656E-07 -71.375709 -1.644E-09 2.50 33 2.128E-06 1.333E-07 -71.375709 -1.615E-09 2.49 ================================================================ = END OF GEOMETRY OPTIMIZATION = ================================================================ RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 DENSITY WRITTEN TO FILE ./DENSITY **************************************************************** * * * FINAL RESULTS * * * **************************************************************** ATOM COORDINATES GRADIENTS (-FORCES) 1 Au 8.6119 10.5919 7.3712 -2.086E-02 1.128E-02 3.680E-03 2 Au 6.5060 4.5259 7.7466 2.047E-02 -1.151E-02 -3.616E-03 **************************************************************** ELECTRONIC GRADIENT: MAX. COMPONENT = 2.12752E-06 NORM = 1.33338E-07 NUCLEAR GRADIENT: MAX. COMPONENT = 2.08582E-02 NORM = 1.37869E-02 TOTAL INTEGRATED ELECTRONIC DENSITY IN G-SPACE = 22.000000 IN R-SPACE = 22.000000 VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) ATOM TYPE NR. OF ATOMS CHARGE Au 2 2.989 (K+E1+L+N+X) TOTAL ENERGY = -71.37570921 A.U. (K) KINETIC ENERGY = 9.96017820 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -75.01998936 A.U. (S) ESELF = 80.45335988 A.U. (R) ESR = 0.00000157 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = 31.60118695 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = -24.03266576 A.U. (X) EXCHANGE-CORRELATION ENERGY = -13.88441923 A.U. GRADIENT CORRECTION ENERGY = 0.01582107 A.U. **************************************************************** ================================================================ BIG MEMORY ALLOCATIONS SCR 1766222 SCR 1766216 YLMB 1478325 SCR 1114753 PSI 1098500 QRL 903600 XF 549250 YF 549250 RHOE 274625 HGPOT 274625 ---------------------------------------------------------------- [PEAK NUMBER 107] PEAK MEMORY 8568493 = 68.5 MBytes ================================================================ **************************************************************** * * * TIMING * * * **************************************************************** SUBROUTINE CALLS CPU TIME ELAPSED TIME RHOV 10001 2696.18 2735.50 HIP 10001 2688.94 2730.54 NEWD 10001 2572.46 2606.66 GCENER 10150 2411.98 2446.98 FWFFT 70753 1955.35 1983.73 INVFFT 70604 1770.11 1796.58 S_INVFFT 120012 1611.24 1631.97 FFT-G/S 360036 1181.21 1198.60 S_FWFFT 60006 937.43 952.64 VPSI 10002 625.46 637.39 RHOOFR 10001 585.01 597.16 RNLSM1 20152 424.59 698.71 XCENER 10150 386.14 392.24 PHASE 141357 379.77 385.84 GRADEN 10150 368.01 373.76 NLFORCE 10000 294.59 298.43 VOFRHOH 10001 239.94 243.15 VOFRHOB 10001 212.65 215.08 RNLSM2 2353 154.26 248.11 COREC 10150 143.63 145.63 OVLAP 20149 72.21 103.80 EICALC 10001 62.36 63.50 PCGRAD 10000 45.82 46.28 FORCES 10000 38.81 39.82 ROTATE 10000 31.70 32.48 RGSVAN 10148 31.07 31.46 ---------------------------------------------------------------- TOTAL TIME 21920.92 22636.03 **************************************************************** CPU TIME : 6 HOURS 5 MINUTES 44.65 SECONDS ELAPSED TIME : 6 HOURS 17 MINUTES 43.15 SECONDS PROGRAM CPMD ENDED AT: Fri Nov 19 06:13:31 2004 ________________ Yvan Girard Institute for Materials Chemistry and Engineering Kyushu University Fukuoka 812-8581, Japan http://trout.scc.kyushu-u.ac.jp/yoshizawaJ/Yoshizawa-lab-Eng/index-eng.htm -------------- next part -------------- An HTML attachment was scrubbed... URL: http://cpmd.org/pipermail/cpmd-list/attachments/20041127/c7e240f8/attachment.html From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sat Nov 27 14:50:02 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sat, 27 Nov 2004 14:50:02 +0100 (CET) Subject: [CPMD-list] Au clusters with Vanderbilt USPP In-Reply-To: <200411271347.40289.yvan@ms.ifoc.kyushu-u.ac.jp> Message-ID: On Sat, 27 Nov 2004, Yvan Girard wrote: YG> Dear CPMD users, dear yvan, the campos pseudopotential for gold from the vanderbilt library is incompatible with cpmd. for historical reasons cpmd needs to have the same number of projectors for each angular momentum. YG> For my very first steps with the CPMD calculations, I would like to perform YG> some geometry optimization of Au clusters. I tried several pseudopotentials YG> and functionnals, but I am a bit surprised by the results with VDB pp. Even YG> with the simple Au-Au dimer, and after a very long geometry optimization, I the initial guess, that cpmd produces is not always very well suited for uspps and so the wavefunction optimizer may get 'stuck' in the wrong state. you may want to try out starting from a randomized wavefunction (INITIALIZE WAVEFUNCTION) or do some steps of simulated annealing for the electrons only first. (example input is attached). to speed up the geometry optimization you can try the adaptive convergence (second attached example, starts from the partially annealed wavefunction). YG> finally get an interatomic distance of 3.4 angstroms (about 2.6 A expected). YG> With Trouiller-Martin pseudopotentials, I get a reasonable distance (2.5 A) YG> even with a very low cutoff value (40 Ry). YG> YG> Can you tell me what I did wrong? nothing really. if you apply the attached patch (relative to the 3.9.1 release), and recompile your cpmd version will be able to detect incompatible pseudopotentials. best regards, axel. YG> YG> Yvan. YG> YG> ******************************************** YG> INPUT FILE - starting geometry ~ 3 Ang. YG> with pp from http://www.physics.rutgers.edu/~dhv/uspp/uspp-cur/Work/079-Au/ YG> YG> YG> *********************** YG> &CPMD YG> OPTIMIZE GEOMETRY XYZ SAMPLE YG> 1 YG> CONVERGENCE ORBITALS YG> 1E-6 YG> CONVERGENCE GEOMETRY YG> 1E-4 YG> MEMORY BIG YG> PCG YG> RHOOUT YG> STORE YG> 35 YG> &END YG> YG> &DFT YG> FUNCTIONAL GGA YG> GC-CUTOFF YG> 5.0E-06 YG> &END YG> YG> &SYSTEM YG> SYMMETRY YG> 0 YG> ANGSTROM YG> CELL YG> 8 1 1 0.0 0.0 0.0 YG> CUTOFF YG> 40. YG> &END YG> YG> &ATOMS YG> *079-Au-gpw-n-campos.uspp NEWF BINARY TPSEU YG> LMAX=D YG> 2 YG> 4.359520854514 5.319510212275 5.000738935348 YG> 3.413895342766 2.595692582913 5.169297862747 YG> YG> &END YG> YG> YG> YG> *************************************** YG> Parts of the OUTPUT file : YG> YG> ********************************** YG> PROGRAM CPMD STARTED AT: Thu Nov 18 23:55:47 2004 YG> VERSION 3.9.1 YG> YG> THE JOB WAS SUBMITTED BY: yvan YG> YG> OPTIMIZATION OF IONIC POSITIONS YG> YG> PATH TO THE RESTART FILES: ./ YG> GRAM-SCHMIDT ORTHOGONALIZATION YG> MAXIMUM NUMBER OF STEPS: 10000 STEPS YG> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS YG> STORE INTERMEDIATE RESULTS EVERY 35 STEPS YG> STORE INTERMEDIATE RESULTS EVERY 10001 SELF-CONSISTENT STEPS YG> NUMBER OF DISTINCT RESTART FILES: 1 YG> TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR YG> STORE ELECTRON DENSITY AT THE END OF THE RUN YG> FICTITIOUS ELECTRON MASS: 400.0000 YG> TIME STEP FOR ELECTRONS: 5.0000 YG> TIME STEP FOR IONS: 5.0000 YG> CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-06 YG> WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED CG YG> THRESHOLD FOR THE HESSIAN IS 0.5000 YG> FULL ELECTRONIC GRADIENT IS USED YG> CONVERGENCE CRITERIA FOR GEOMETRY OPTIMIZATION: 1.000000E-04 YG> GEOMETRY OPTIMIZATION BY GDIIS/BFGS YG> SIZE OF GDIIS MATRIX: 5 YG> GEOMETRY OPTIMIZATION IS SAVED ON FILE GEO_OPT.xyz YG> EMPIRICAL INITIAL HESSIAN (DISCO PARAMETRISATION) YG> SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS YG> NUMBER OF SPLINE POINTS: 5000 YG> YG> EXCHANGE CORRELATION FUNCTIONALS YG> LDA EXCHANGE: NONE YG> LDA XC THROUGH PADE APPROXIMATION YG> S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) YG> GRADIENT CORRECTED FUNCTIONAL YG> DENSITY THRESHOLD: 5.00000E-06 YG> EXCHANGE ENERGY YG> [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671 (1992)] YG> CORRELATION ENERGY YG> [GGA: J.P. PERDEW ET AL. PHYS. REV. B 46, 6671 YG> (1992)] YG> YG> *** DETSP| THE NEW SIZE OF THE PROGRAM IS 1324/ 18900 kBYTES *** YG> YG> YG> YG> >>>>>>>> CENTER OF MASS HAS BEEN MOVED TO CENTER OF BOX <<<<<<<< YG> YG> YG> ***************************** ATOMS **************************** YG> NR TYPE X(bohr) Y(bohr) Z(bohr) MBL YG> 1 Au 8.452391 10.132538 7.399639 3 YG> 2 Au 6.665417 4.985269 7.718169 3 YG> **************************************************************** YG> YG> NUMBER OF STATES: 11 YG> NUMBER OF ELECTRONS: 22.00000 YG> CHARGE: 0.00000 YG> ELECTRON TEMPERATURE(KELVIN): 0.00000 YG> OCCUPATION YG> 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 2.0 YG> YG> ============================================================ YG> | pseudopotential report: version 7.3.5 date 11- 9-2004 | YG> ------------------------------------------------------------ YG> | Au (US s-loc) Perdew Wang 1991 exchange-corr | YG> | z = 79.00 zv = 11.00 exfact = 4.00000 | YG> | etot =-101.80699 | YG> | index orbital occupation energy | YG> | 1 520 9.50 -0.67 | YG> | 2 600 1.00 -0.52 | YG> | 3 610 0.50 -0.11 | YG> | keyps = 3 ifpcor = 1 | YG> | rinner = 1.10 for L= 1 | YG> | rinner = 1.10 for L= 2 | YG> | rinner = 1.10 for L= 3 | YG> | rinner = 1.10 for L= 4 | YG> | rinner = 1.10 for L= 5 | YG> | new generation scheme: | YG> | nbeta = 3 kkbeta = 747 rcloc = 2.3723 | YG> | ibeta l epsilon rcut iptype | YG> | 1 1 -0.11 2.37 3 | YG> | 2 2 -0.67 1.90 2 | YG> | 3 2 0.00 1.90 2 | YG> | npf = 8 ptryc = 10.000 | YG> | lloc = 0 eloc = -0.523 | YG> | ifqopt = 3 nqf = 8 qtryc = 10.000 | YG> | all electron calculation used koelling-harmon equation | YG> | ************logarithmic mesh************ | YG> ============================================================ YG> YG> **************************************************************** YG> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * YG> * Au 196.9670 1.2000 YES VANDERBILT * YG> **************************************************************** YG> YG> YG> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN YG> NUMBER OF CPUS PER TASK 1 YG> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN YG> YG> *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 6244/ 31408 kBYTES *** YG> YG> ************************** SUPERCELL *************************** YG> THIS IS AN ISOLATED SYSTEM CALCULATION YG> POISSON EQUATION SOLVER : HOCKNEY YG> COULOMB SMOOTHING RADIUS : 1.080 YG> SYMMETRY: SIMPLE CUBIC YG> LATTICE CONSTANT(a.u.): 15.11781 YG> CELL DIMENSION: 15.1178 1.0000 1.0000 0.0000 0.0000 0.0000 YG> VOLUME(OMEGA IN BOHR^3): 3455.14651 YG> LATTICE VECTOR A1(BOHR): 15.1178 0.0000 0.0000 YG> LATTICE VECTOR A2(BOHR): 0.0000 15.1178 0.0000 YG> LATTICE VECTOR A3(BOHR): 0.0000 0.0000 15.1178 YG> RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0661 0.0000 0.0000 YG> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0661 0.0000 YG> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.0661 YG> REAL SPACE MESH: 64 64 64 YG> WAVEFUNCTION CUTOFF(RYDBERG): 40.00000 YG> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 160.00000 YG> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 7386 YG> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 59133 YG> **************************************************************** YG> YG> *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 21540/ 47868 kBYTES *** YG> *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 28956/ 45612 kBYTES *** YG> *** CLUSTER| THE NEW SIZE OF THE PROGRAM IS 31720/ 48224 kBYTES *** YG> YG> GENERATE ATOMIC BASIS SET YG> Au SLATER ORBITALS YG> 5D ALPHA= 3.9625 OCCUPATION=10.00 YG> 6S ALPHA= 0.8810 OCCUPATION= 1.00 YG> YG> YG> INITIALIZATION TIME: 14.71 SECONDS YG> YG> *** GMOPTS| THE NEW SIZE OF THE PROGRAM IS 32120/ 54340 kBYTES *** YG> *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 32312/ 80952 kBYTES *** YG> *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 34408/ 83036 kBYTES *** YG> ATRHO| CHARGE(R-SPACE): 22.000000 (G-SPACE): 22.000000 YG> YG> **************************************************************** YG> * ATOMIC COORDINATES * YG> **************************************************************** YG> 1 Au 8.452391 10.132538 7.399639 YG> 2 Au 6.665417 4.985269 7.718169 YG> **************************************************************** YG> YG> YG> DEGREES OF FREEDOM FOR SYSTEM: 3 YG> YG> INITIALIZE EMPIRICAL HESSIAN YG> <<<<< ASSUMED BONDS >>>>> YG> 2 <--> 1 YG> TOTAL NUMBER OF MOLECULAR STRUCTURES: 1 YG> YG> **************************************************************** YG> * ATOMIC COORDINATES * YG> **************************************************************** YG> 1 Au 8.452391 10.132538 7.399639 YG> 2 Au 6.665417 4.985269 7.718169 YG> **************************************************************** YG> YG> CPU TIME FOR INITIALIZATION 3.15 SECONDS YG> YG> YG> ================================================================ YG> = GEOMETRY OPTIMIZATION = YG> ================================================================ YG> NFI GEMAX CNORM ETOT DETOT TCPU YG> EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS YG> YG> [...] YG> [...] YG> [...] YG> [...] YG> [...] YG> YG> **************************************************************** YG> *** TOTAL STEP NR. 9967 GEOMETRY STEP NR. 148 *** YG> *** GNMAX= 2.082271E-02 [1.77E-03] ETOT= -71.375704 *** YG> *** GNORM= 1.378784E-02 DETOT= 1.486E-05 *** YG> *** CNSTR= 0.000000E+00 TCPU= 141.87 *** YG> **************************************************************** YG> 1 2.737E-04 3.911E-05 -71.375701 2.312E-06 2.09 YG> 2 2.409E-04 3.401E-05 -71.375704 -2.259E-06 2.08 YG> 3 1.980E-04 2.747E-05 -71.375706 -2.360E-06 2.08 YG> 4 1.591E-04 2.173E-05 -71.375707 -1.573E-06 2.07 YG> 5 1.273E-04 1.721E-05 -71.375708 -9.093E-07 2.07 YG> 6 1.019E-04 1.374E-05 -71.375709 -4.998E-07 2.07 YG> 7 8.167E-05 1.106E-05 -71.375709 -2.648E-07 2.08 YG> 8 6.550E-05 8.995E-06 -71.375709 -1.324E-07 2.08 YG> YG> RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 YG> 9 5.256E-05 7.387E-06 -71.375709 -5.869E-08 2.07 YG> 10 4.220E-05 6.125E-06 -71.375709 -1.853E-08 2.07 YG> 11 3.389E-05 5.126E-06 -71.375709 2.500E-09 2.09 YG> 12 2.577E-05 4.140E-06 -71.375709 1.833E-08 2.08 YG> 13 1.961E-05 3.323E-06 -71.375709 2.760E-08 2.08 YG> 14 1.575E-05 2.681E-06 -71.375709 2.928E-08 2.07 YG> 15 1.329E-05 2.176E-06 -71.375709 2.694E-08 2.09 YG> 16 1.183E-05 1.765E-06 -71.375709 2.317E-08 2.08 YG> 17 1.063E-05 1.422E-06 -71.375709 1.904E-08 2.08 YG> 18 9.609E-06 1.130E-06 -71.375709 1.494E-08 2.07 YG> 19 8.742E-06 8.838E-07 -71.375709 1.099E-08 2.07 YG> 20 7.996E-06 6.816E-07 -71.375709 7.339E-09 2.08 YG> 21 7.346E-06 5.265E-07 -71.375709 4.173E-09 2.09 YG> 22 6.750E-06 4.191E-07 -71.375709 1.815E-09 2.09 YG> 23 6.199E-06 3.628E-07 -71.375709 4.852E-11 2.09 YG> 24 5.681E-06 3.452E-07 -71.375709 -1.123E-09 2.09 YG> 25 5.187E-06 3.449E-07 -71.375709 -1.801E-09 2.08 YG> 26 4.711E-06 3.446E-07 -71.375709 -2.116E-09 2.09 YG> 27 4.252E-06 3.355E-07 -71.375709 -2.188E-09 2.07 YG> 28 3.813E-06 3.150E-07 -71.375709 -2.118E-09 2.07 YG> 29 3.400E-06 2.840E-07 -71.375709 -1.981E-09 2.07 YG> 30 3.021E-06 2.457E-07 -71.375709 -1.836E-09 2.08 YG> 31 2.681E-06 2.046E-07 -71.375709 -1.718E-09 2.09 YG> 32 2.383E-06 1.656E-07 -71.375709 -1.644E-09 2.50 YG> 33 2.128E-06 1.333E-07 -71.375709 -1.615E-09 2.49 YG> ================================================================ YG> = END OF GEOMETRY OPTIMIZATION = YG> ================================================================ YG> YG> YG> YG> RESTART INFORMATION WRITTEN ON FILE ./RESTART.1 YG> DENSITY WRITTEN TO FILE ./DENSITY YG> YG> **************************************************************** YG> * * YG> * FINAL RESULTS * YG> * * YG> **************************************************************** YG> YG> ATOM COORDINATES GRADIENTS (-FORCES) YG> 1 Au 8.6119 10.5919 7.3712 -2.086E-02 1.128E-02 3.680E-03 YG> 2 Au 6.5060 4.5259 7.7466 2.047E-02 -1.151E-02 -3.616E-03 YG> YG> **************************************************************** YG> YG> YG> ELECTRONIC GRADIENT: YG> MAX. COMPONENT = 2.12752E-06 NORM = 1.33338E-07 YG> NUCLEAR GRADIENT: YG> MAX. COMPONENT = 2.08582E-02 NORM = 1.37869E-02 YG> YG> YG> TOTAL INTEGRATED ELECTRONIC DENSITY YG> IN G-SPACE = 22.000000 YG> IN R-SPACE = 22.000000 YG> YG> YG> VANDERBILT AUGMENTATION CHARGES (MEAN VALUE PER ATOM) YG> ATOM TYPE NR. OF ATOMS CHARGE YG> Au 2 2.989 YG> YG> (K+E1+L+N+X) TOTAL ENERGY = -71.37570921 A.U. YG> (K) KINETIC ENERGY = 9.96017820 A.U. YG> (E1=A-S+R) ELECTROSTATIC ENERGY = -75.01998936 A.U. YG> (S) ESELF = 80.45335988 A.U. YG> (R) ESR = 0.00000157 A.U. YG> (L) LOCAL PSEUDOPOTENTIAL ENERGY = 31.60118695 A.U. YG> (N) N-L PSEUDOPOTENTIAL ENERGY = -24.03266576 A.U. YG> (X) EXCHANGE-CORRELATION ENERGY = -13.88441923 A.U. YG> GRADIENT CORRECTION ENERGY = 0.01582107 A.U. YG> YG> **************************************************************** YG> YG> YG> ================================================================ YG> BIG MEMORY ALLOCATIONS YG> SCR 1766222 SCR 1766216 YG> YLMB 1478325 SCR 1114753 YG> PSI 1098500 QRL 903600 YG> XF 549250 YF 549250 YG> RHOE 274625 HGPOT 274625 YG> ---------------------------------------------------------------- YG> [PEAK NUMBER 107] PEAK MEMORY 8568493 = 68.5 MBytes YG> ================================================================ YG> YG> YG> **************************************************************** YG> * * YG> * TIMING * YG> * * YG> **************************************************************** YG> SUBROUTINE CALLS CPU TIME ELAPSED TIME YG> RHOV 10001 2696.18 2735.50 YG> HIP 10001 2688.94 2730.54 YG> NEWD 10001 2572.46 2606.66 YG> GCENER 10150 2411.98 2446.98 YG> FWFFT 70753 1955.35 1983.73 YG> INVFFT 70604 1770.11 1796.58 YG> S_INVFFT 120012 1611.24 1631.97 YG> FFT-G/S 360036 1181.21 1198.60 YG> S_FWFFT 60006 937.43 952.64 YG> VPSI 10002 625.46 637.39 YG> RHOOFR 10001 585.01 597.16 YG> RNLSM1 20152 424.59 698.71 YG> XCENER 10150 386.14 392.24 YG> PHASE 141357 379.77 385.84 YG> GRADEN 10150 368.01 373.76 YG> NLFORCE 10000 294.59 298.43 YG> VOFRHOH 10001 239.94 243.15 YG> VOFRHOB 10001 212.65 215.08 YG> RNLSM2 2353 154.26 248.11 YG> COREC 10150 143.63 145.63 YG> OVLAP 20149 72.21 103.80 YG> EICALC 10001 62.36 63.50 YG> PCGRAD 10000 45.82 46.28 YG> FORCES 10000 38.81 39.82 YG> ROTATE 10000 31.70 32.48 YG> RGSVAN 10148 31.07 31.46 YG> ---------------------------------------------------------------- YG> TOTAL TIME 21920.92 22636.03 YG> **************************************************************** YG> YG> CPU TIME : 6 HOURS 5 MINUTES 44.65 SECONDS YG> ELAPSED TIME : 6 HOURS 17 MINUTES 43.15 SECONDS YG> YG> PROGRAM CPMD ENDED AT: Fri Nov 19 06:13:31 2004 YG> ________________ YG> Yvan Girard YG> YG> Institute for Materials Chemistry and Engineering YG> Kyushu University YG> Fukuoka 812-8581, Japan YG> YG> http://trout.scc.kyushu-u.ac.jp/yoshizawaJ/Yoshizawa-lab-Eng/index-eng.htm YG> -- ======================================================================= Dr. 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. -------------- next part -------------- &CPMD MOLECULAR DYNAMICS CP TIMESTEP 4.0 EMASS 1000.0 MAXSTEP 200 ANNEALING ELECTRONS 0.95 MEMORY BIG &END &DFT FUNCTIONAL LDA &END &SYSTEM SYMMETRY 1 ANGSTROM CELL 10.0 1.0 1.0 0.0 0.0 0.0 DUAL 6.0 CUTOFF 24. &END &ATOMS CONSTRAINTS FIX ATOMS 2 1 2 END CONSTRAINTS *Au_VDB_LDA.psp FORMATTED LMAX=D 2 -1.30 0.0 0.0 1.30 0.0 0.0 &END -------------- next part -------------- 7 3 4 27 11 4 gold 79.000000000 11.000000000 0.000000000 3 939 -6.70393222119E+01 600 1.000000000 -0.539224706 610 0.500000000 -0.123742864 520 9.500000000 -0.675534928 3 0 1.600000000 3 -1 0.00000 0 3 10.00000 1.60000000000E+00 1.80000000000E+00 1.60000000000E+00 1.60000000000E+00 1.80000000000E+00 2 2.40000000000E+00 2.70000000000E+00 2.00000000000E+00 6 777 0 -2.00000000000E-01 0.00000000000E+00 -1.37975412917E-08 2.83674645326E-08 2.87326595967E-07 2.04269354990E-07 3.41590826864E-07 3.60685610806E-07 6.05298199733E-07 3.59132329033E-07 5.66619584442E-07 9.57156972625E-08 7.68336023483E-07 6.89541842012E-07 7.78709240969E-07 -1.28341091978E-07 1.23782285795E-06 7.25046384917E-07 5.07541182570E-07 1.53596992616E-07 1.36460825435E-06 5.21935350417E-07 5.97133726724E-07 4.79056905611E-07 6.55485483879E-07 9.08015937300E-07 3.71740222139E-07 1.00742816570E-06 2.71708590563E-07 6.76033366556E-07 9.67454113862E-07 1.27771898854E-08 1.11404097463E-06 1.68942060018E-07 7.25463938486E-07 3.63085230217E-09 1.39880105586E-06 -3.46713518290E-07 6.82990394560E-07 3.54403644799E-07 2.64929525449E-07 5.51083150611E-07 4.18051730629E-07 2.47691238574E-07 4.29742438176E-08 1.89861460364E-07 1.23675918467E-07 2.38080678061E-07 -2.40527900636E-07 5.28415667645E-07 -8.58456667893E-08 -4.74425041874E-08 -3.02545205184E-07 -2.60071427569E-07 4.89791899274E-07 -8.55570361501E-07 3.16731519195E-07 -1.01385301501E-06 4.13048462086E-07 -9.08122114847E-07 -4.18439207700E-07 -1.85771226131E-07 -7.30982002591E-07 -8.61053960415E-07 -1.52652659070E-07 -8.85543268554E-07 -1.04210181748E-06 -3.85923631471E-07 -1.53892373054E-06 -2.32484521908E-07 -1.34990714697E-06 -9.81264490799E-07 -1.21134223763E-06 -1.02955681600E-06 -1.41959196396E-06 -1.44189022331E-06 -9.19537221885E-07 -1.92225271644E-06 -1.12863104786E-06 -1.73123713239E-06 -1.77914089308E-06 -1.62203851867E-06 -1.98236908538E-06 -1.32594065753E-06 -2.36860557088E-06 -1.66126436535E-06 -2.52277291155E-06 -1.85061958124E-06 -2.47683215322E-06 -2.21608510885E-06 -2.13766677927E-06 -2.81493802551E-06 -2.58126183777E-06 -2.82167776960E-06 -2.39856205714E-06 -3.18918395830E-06 -2.50165492049E-06 -3.36353251849E-06 -2.92979080708E-06 -3.41041785210E-06 -3.04369587542E-06 -3.72280071953E-06 -3.54211494692E-06 -3.27068793411E-06 -3.95190172740E-06 -3.67537412950E-06 -3.94368545946E-06 -4.09240362260E-06 -4.10161355160E-06 -4.23711839844E-06 -4.46983483457E-06 -4.50157183199E-06 -4.47343529610E-06 -4.87896677298E-06 -4.97809074058E-06 -4.55322360653E-06 -5.49555992828E-06 -4.92136580865E-06 -5.67613798809E-06 -5.42398315311E-06 -5.58391444524E-06 -5.90562149872E-06 -5.820143695