From proffess at yandex.ru Mon Aug 2 12:36:01 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Mon, 2 Aug 2004 14:36:01 +0400 (MSD) Subject: [CPMD-list] "segmentation fault" problem on IBM PPC Message-ID: <410E1911.00000E.21829@camay.yandex.ru> Dear Alessandro and CPMD authors and users, I tried to run example in tddft directory of CPMD-test. I recompiled two files you mentioned, but it doesn't help. I suggest the segmentation fault error I got is from essl library. If I use only blas nad lapack libraries compiled myself I got the next: ohlr.o: In function `ohlr': ohlr.o(.text+0x233c): undefined reference to `idamin' ohlr.o(.text+0x2378): undefined reference to `idamin' ohlr.o(.text+0x23d0): undefined reference to `idamin' make: *** [cpmd.x] Error 1 Do you know hot to solve it? Thanks a lot, Best wishes, Sergey -- ??????.??????: ??????? ?? 10 ???? ?? 700 ??????? ???? http://weather.yandex.ru/ From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Mon Aug 2 13:25:13 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Mon, 2 Aug 2004 13:25:13 +0200 (CEST) Subject: [CPMD-list] "segmentation fault" problem on IBM PPC In-Reply-To: <410E1911.00000E.21829@camay.yandex.ru> Message-ID: On Mon, 2 Aug 2004, Sergei Lisenkov wrote: SL> Dear Alessandro and CPMD authors and users, SL> SL> I tried to run example in tddft directory of CPMD-test. I recompiled SL> two files you mentioned, but it doesn't help. SL> SL> I suggest the segmentation fault error I got is from essl library. If SL> I use only blas nad lapack libraries compiled myself I got the next: SL> SL> SL> ohlr.o: In function `ohlr': SL> ohlr.o(.text+0x233c): undefined reference to `idamin' SL> ohlr.o(.text+0x2378): undefined reference to `idamin' SL> ohlr.o(.text+0x23d0): undefined reference to `idamin' SL> make: *** [cpmd.x] Error 1 SL> SL> Do you know hot to solve it? hi sergey, IDAMIN is defined in util.F. just change the '#if' statement in line 591ff so that the code is included for your compile. regards, axel. SL> SL> Thanks a lot, SL> Best wishes, SL> Sergey SL> SL> SL> SL> -- ======================================================================= Dr. Axel Kohlmeyer e-mail: axel.kohlmeyer at rub.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= From proffess at yandex.ru Mon Aug 2 13:55:29 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Mon, 2 Aug 2004 15:55:29 +0400 (MSD) Subject: [CPMD-list] "segmentation fault" problem on IBM PPC In-Reply-To: References: Message-ID: <410E2BB1.00000B.11841@colgate.yandex.ru> Dear Alessandro, Axel and CPMD authors/users, Thank you very much for your help. I found a "!" sign in 591 row in the file util.F. But I got again the sermentation fault error in the running process. I think it is not a library problem. What does "qmaxmem=xxxx" flag mean? Because our cluster could work only at 32-bit mode (in 64-bit it works incorrect), may be it is a possible reason of my problem? Thanks a lot for your help, Best wishes, Sergey From B.D.Allen at newcastle.ac.uk Mon Aug 2 17:23:15 2004 From: B.D.Allen at newcastle.ac.uk (B.D Allen) Date: Mon, 2 Aug 2004 16:23:15 +0100 (BST) Subject: [CPMD-list] CPMD on SGI Altix / Redhat Linux Message-ID: <4340.128.240.12.209.1091460195.squirrel@sws2.ncl.ac.uk> Hi, I'm new to CPMD and would like some advice on building it for our new SGI Altix system. There's no option in the configure script to automatically generate a makefile, so I've been trying the Linux IA64 build, which builds without errors, but crashes when I try to execute a job. The errors are something to do with unaligned access.What I would really like to do is use shared memory in parallel. I would like to know if anybody has successfully built a full parallel CPMD version with shared memory on a Linux SGI Altix. And if so, I would appreciate knowing what makefile settings, libraries etc were used. Thanks in advance Ben Ben Allen Molecular Photonics Laboratory School of Natural Sciences Bedson Building University Of Newcastle Upon Tyne Newcastle Upon Tyne NE1 7RU +44 (0)191 2226485 From oleg.yazyev at epfl.ch Tue Aug 3 12:40:27 2004 From: oleg.yazyev at epfl.ch (Oleg Yazyev) Date: Tue, 3 Aug 2004 12:40:27 +0200 Subject: [CPMD-list] PBE + NLCC convergence problem Message-ID: <1671445058390.20040803124027@epfl.ch> Dear cpmd community, I've found the strange problem. Probably, somebody already have seen this and know how to solve it or this observation will help to fix some bugs. Generally, when using PBE GGA and pseudopotentials with NLCC SCF always blows up after few first iterations (see below the example). The problem is well reproducible (at least all openshell molecular systems I'm interested in shows this behaviour) but appears only with PBE GGA (at least LDA, BP and BLYP are OK) and never appears if NLCC is not used. NFI GEMAX CNORM ETOT DETOT TCPU 1 1.994E-02 2.166E-03 -7.223573 0.000E+00 44.19 LINE SEARCH : LAMBDA=.422 PREDICTED ENERGY = -7.361147976013 2 1.624E-02 1.836E-03 -7.281170 -5.760E-02 44.01 LINE SEARCH : LAMBDA=.633 PREDICTED ENERGY = -7.407550491052 3 9.908E-03 1.222E-03 -7.361091 -7.992E-02 43.86 LINE SEARCH : LAMBDA=.158 PREDICTED ENERGY = 8.255565606249 4 1.716E+02 2.868E+01 -7.407496 -4.641E-02 42.93 LINE SEARCH : LAMBDA=.475 PREDICTED ENERGY = 6.515199589623 5 5.391E+01 1.544E+01 6.515225 1.392E+01 42.56 LINE SEARCH : LAMBDA=.712 PREDICTED ENERGY = 6.515174606737 6 6.666E+01 2.017E+01 6.515202 -2.253E-05 42.59 LINE SEARCH : LAMBDA=1.07 PREDICTED ENERGY = 6.514689978070 7 1.564E+01 5.375E+00 6.515178 -2.471E-05 42.64 LINE SEARCH : LAMBDA=1.60 PREDICTED ENERGY = 6.514698812780 8 3.005E+01 2.038E+01 6.514744 -4.335E-04 42.87 LINE SEARCH : LAMBDA=2.40 PREDICTED ENERGY = 6.513880859113 9 9.822E+00 4.859E+00 6.514704 -4.031E-05 42.47 LINE SEARCH : LAMBDA=3.60 PREDICTED ENERGY = 6.513401997207 10 2.021E+01 6.364E+00 6.513972 -7.315E-04 42.84 -- Best regards, Oleg ______________________________________________________ Oleg Yazyev Institute of Molecular and Biological Chemistry Swiss Federal Institute of Technology in Lausanne (EPFL) EPFL - BCH CH-1015 Lausanne (Switzerland) Tel.: +41 21 693 9881 E-mail: oleg.yazyev at epfl.ch WWW: http://icmbcu001.epfl.ch/yazyev/index.html _______________________________________________________ From aoa101 at york.ac.uk Tue Aug 3 23:34:52 2004 From: aoa101 at york.ac.uk (A.Alaka) Date: Tue, 03 Aug 2004 22:34:52 +0100 Subject: [CPMD-list] wavefunction optimize and property Message-ID: <411004FC.1000902@york.ac.uk> I did a wavefunction optimization using PCG MINIMIZE. I then tried a property calculation and got the error messages at the end of this message. The calculation then terminated at this point. ****************************************************************************** ** INPUT FILE ** ****************************************************************************** ** &CPMD ** ** PROPERTIES ** ** LSD ** ** SPLINE POINTS ** ** 3000 ** ** PCG MINIMIZE ** ** TIMESTEP ** ** 20 ** ** RHOOUT ** ** MIRROR ** ** MAXSTEP ** ** 900 ** ** RESTART WAVEFUNCTION COORDINATES LATEST ** ** &END ** ** ** ** &DFT ** ** FUNCTIONAL REVPBE ** ** &END ** ** ** ** &PROP ** ** STATES ** ** 55 ** ** CONDUCTIVITY ** ** LOCALIZE ** ** PROJECT WAVEFUNCTION ** ** POPULATION ANALYSIS MULLIKEN ** ** CHARGES ** ** CUBEFILE DENSITY ** ** LDOS ** ** 1 ** ** &END ** ** ** ** &SYSTEM ** ** MULTIPLICITY ** ** 3 ** ** ANGSTROM ** ** CELL VECTORS ** ** 7.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 2.0 ** ** CUTOFF ** ** 55 ** ** &END ** ** ** ** &ATOMS ** ** *Ni_revPBE_NLCC.psp KLEINMAN-BYLANDER ** ** LMAX=D LOC=P ** ** 4 ** ** 2.0000000000 2.0000000000 0.0000000000 ** ** 4.0400000000 2.0000000000 0.0000000000 ** ** 2.0000000000 4.0400000000 0.0000000000 ** ** 4.0400000000 4.0400000000 0.0000000000 ** ** &END ** ****************************************************************************** ****************************************************************************** CALCULATE SOME PROPERTIES LOCAL SPIN DENSITY APPROXIMATION PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH LATEST RESTART FILE GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 900 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR STORE ELECTRON DENSITY AT THE END OF THE RUN FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 20.0000 TIME STEP FOR IONS: 20.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED CG THRESHOLD FOR THE HESSIAN IS 0.5000 PERFORM QUADRATIC LINE SEARCH FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 3000 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: 1.00000E-08 EXCHANGE ENERGY [revPBE: Y. ZHANG ET AL. PRL 80, 890 (1998)] CORRELATION ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 62603 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Ni 3.779452 3.779452 0.000000 3 2 Ni 7.634493 3.779452 0.000000 3 3 Ni 3.779452 7.634493 0.000000 3 4 Ni 7.634493 7.634493 0.000000 3 **************************************************************** NUMBER OF STATES: 40 NUMBER OF ELECTRONS: 40.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 SPIN MULTIPLICITY: TRIPLET NUMBER OF ALPHA STATES: 19 NUMBER OF BETA STATES: 21 ALPHA OCCUPATION 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 BETA OCCUPATION 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 ============================================================ | Pseudopotential Report | ------------------------------------------------------------ | Atomic Symbol : NI | | Atomic Number : 28 | | Number of core states : 5 | | Number of valence states : 3 | | Exchange-Correlation Functional : | | Slater exchange : 0.6667 | | LDA correlation : Ceperley-Alder | | Exchange GC : revPBE (Z-Y, PRL 1998) | | Correlation GC : Perdew-Burke-Ernzerhof | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 6.0000 | | 3 D 8.0000 | | 4 S 1.9700 | | 4 P 0.0300 | | Full Potential Total Energy = -1520.675052 | | Trouiller-Martins normconserving PP | | n l rc energy | | 4 S 2.2000 -0.20662 | | 4 P 2.2000 -0.04548 | | 3 D 2.3000 -0.32626 | | 4 F 1.8982 -0.04548 | | Nonlinear core correction | | Core charge cutoff radius : 1.60000 | | Number of Mesh Points : 704 | | Pseudoatom Total Energy = -34.457261 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Ni 58.7100 1.2000 YES KLEINMAN S NONLOCAL * * P LOCAL * * D NONLOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 571 4557 16 54 218 10 1 1 566 4526 16 53 217 10 1 2 570 4548 16 56 216 10 1 3 574 4548 16 56 216 10 1 G=0 COMPONENT ON PROCESSOR : 1 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 62865 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 62922 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: TRICLINIC LATTICE CONSTANT(a.u.): 13.22808 CELL DIMENSION: 13.2281 1.0000 0.2857 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 661.33664 LATTICE VECTOR A1(BOHR): 13.2281 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 13.2281 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 3.7795 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0756 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0756 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.2646 REAL SPACE MESH: 64 64 18 WAVEFUNCTION CUTOFF(RYDBERG): 55.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 220.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 2281 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 18179 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 64421 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 64421 kBYTES *** GENERATE ATOMIC BASIS SET Ni SLATER ORBITALS 3D ALPHA= 5.1833 OCCUPATION= 8.00 4S ALPHA= 1.0946 OCCUPATION= 2.00 INITIALIZATION TIME: 1.20 SECONDS ACTIVE FLAGS FOR PROPERTIES RUN: READ EIGENVALUES FROM FILE RESTART PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS MULLIKEN POPULATION ANALYSIS AND MAYER BOND-ORDERS CALCULATE ATOMIC CHARGES FROM REAL SPACE INTEGRATION AND DERIVED FROM ELECTROSTATIC POTENTIAL CALCULATE CONDUCTIVITY PLOTTING CUBEFILES (DENSITY) ================================================================ = UNKNOWN KEYWORDS IN SECTION &PROP = = STATES = 55 ================================================================ **************************************************************** * PROPERTY CALCULATIONS * **************************************************************** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RV30| WARNING! NO FERMI ENERGY AND EIGENVALUES INFORMATION Does anyone know whats going on? I tried the same wavefunction optimization using the FREE ENERGY FUNCTIONAL and got the error message: ADJMU! THE NUMBER OF STATES [ 44] IS TOO SMALL PROGRAM STOPS IN SUBROUTINE ADJMU| BISECTION COULD NOT CONVERGE [PROC= 0] Fatal error, aborting. I tried increasing the number of states but whichever figure I used (as much as 100% more states), I always get the same error Thanks in advance, any help at all is much appreciated. From aoa101 at york.ac.uk Tue Aug 3 23:35:43 2004 From: aoa101 at york.ac.uk (A.Alaka) Date: Tue, 03 Aug 2004 22:35:43 +0100 Subject: [CPMD-list] wavefunction optimize and property Message-ID: <4110052F.3060404@york.ac.uk> I did a wavefunction optimization using PCG MINIMIZE. I then tried a property calculation and got the error messages at the end of this message. The calculation then terminated at this point. ****************************************************************************** ** INPUT FILE ** ****************************************************************************** ** &CPMD ** ** PROPERTIES ** ** LSD ** ** SPLINE POINTS ** ** 3000 ** ** PCG MINIMIZE ** ** TIMESTEP ** ** 20 ** ** RHOOUT ** ** MIRROR ** ** MAXSTEP ** ** 900 ** ** RESTART WAVEFUNCTION COORDINATES LATEST ** ** &END ** ** ** ** &DFT ** ** FUNCTIONAL REVPBE ** ** &END ** ** ** ** &PROP ** ** STATES ** ** 55 ** ** CONDUCTIVITY ** ** LOCALIZE ** ** PROJECT WAVEFUNCTION ** ** POPULATION ANALYSIS MULLIKEN ** ** CHARGES ** ** CUBEFILE DENSITY ** ** LDOS ** ** 1 ** ** &END ** ** ** ** &SYSTEM ** ** MULTIPLICITY ** ** 3 ** ** ANGSTROM ** ** CELL VECTORS ** ** 7.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 2.0 ** ** CUTOFF ** ** 55 ** ** &END ** ** ** ** &ATOMS ** ** *Ni_revPBE_NLCC.psp KLEINMAN-BYLANDER ** ** LMAX=D LOC=P ** ** 4 ** ** 2.0000000000 2.0000000000 0.0000000000 ** ** 4.0400000000 2.0000000000 0.0000000000 ** ** 2.0000000000 4.0400000000 0.0000000000 ** ** 4.0400000000 4.0400000000 0.0000000000 ** ** &END ** ****************************************************************************** ****************************************************************************** CALCULATE SOME PROPERTIES LOCAL SPIN DENSITY APPROXIMATION PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD ION POSITIONS RESTART WITH LATEST RESTART FILE GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 900 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR STORE ELECTRON DENSITY AT THE END OF THE RUN FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 20.0000 TIME STEP FOR IONS: 20.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED CG THRESHOLD FOR THE HESSIAN IS 0.5000 PERFORM QUADRATIC LINE SEARCH FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 3000 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: 1.00000E-08 EXCHANGE ENERGY [revPBE: Y. ZHANG ET AL. PRL 80, 890 (1998)] CORRELATION ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 62603 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Ni 3.779452 3.779452 0.000000 3 2 Ni 7.634493 3.779452 0.000000 3 3 Ni 3.779452 7.634493 0.000000 3 4 Ni 7.634493 7.634493 0.000000 3 **************************************************************** NUMBER OF STATES: 40 NUMBER OF ELECTRONS: 40.00000 CHARGE: 0.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 SPIN MULTIPLICITY: TRIPLET NUMBER OF ALPHA STATES: 19 NUMBER OF BETA STATES: 21 ALPHA OCCUPATION 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 BETA OCCUPATION 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 ============================================================ | Pseudopotential Report | ------------------------------------------------------------ | Atomic Symbol : NI | | Atomic Number : 28 | | Number of core states : 5 | | Number of valence states : 3 | | Exchange-Correlation Functional : | | Slater exchange : 0.6667 | | LDA correlation : Ceperley-Alder | | Exchange GC : revPBE (Z-Y, PRL 1998) | | Correlation GC : Perdew-Burke-Ernzerhof | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 6.0000 | | 3 S 2.0000 | | 3 P 6.0000 | | 3 D 8.0000 | | 4 S 1.9700 | | 4 P 0.0300 | | Full Potential Total Energy = -1520.675052 | | Trouiller-Martins normconserving PP | | n l rc energy | | 4 S 2.2000 -0.20662 | | 4 P 2.2000 -0.04548 | | 3 D 2.3000 -0.32626 | | 4 F 1.8982 -0.04548 | | Nonlinear core correction | | Core charge cutoff radius : 1.60000 | | Number of Mesh Points : 704 | | Pseudoatom Total Energy = -34.457261 | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Ni 58.7100 1.2000 YES KLEINMAN S NONLOCAL * * P LOCAL * * D NONLOCAL * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 571 4557 16 54 218 10 1 1 566 4526 16 53 217 10 1 2 570 4548 16 56 216 10 1 3 574 4548 16 56 216 10 1 G=0 COMPONENT ON PROCESSOR : 1 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 62865 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 62922 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: TRICLINIC LATTICE CONSTANT(a.u.): 13.22808 CELL DIMENSION: 13.2281 1.0000 0.2857 0.0000 0.0000 0.0000 VOLUME(OMEGA IN BOHR^3): 661.33664 LATTICE VECTOR A1(BOHR): 13.2281 0.0000 0.0000 LATTICE VECTOR A2(BOHR): 0.0000 13.2281 0.0000 LATTICE VECTOR A3(BOHR): 0.0000 0.0000 3.7795 RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0756 0.0000 0.0000 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0756 0.0000 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.2646 REAL SPACE MESH: 64 64 18 WAVEFUNCTION CUTOFF(RYDBERG): 55.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 220.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 2281 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 18179 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 64421 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 64421 kBYTES *** GENERATE ATOMIC BASIS SET Ni SLATER ORBITALS 3D ALPHA= 5.1833 OCCUPATION= 8.00 4S ALPHA= 1.0946 OCCUPATION= 2.00 INITIALIZATION TIME: 1.20 SECONDS ACTIVE FLAGS FOR PROPERTIES RUN: READ EIGENVALUES FROM FILE RESTART PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS MULLIKEN POPULATION ANALYSIS AND MAYER BOND-ORDERS CALCULATE ATOMIC CHARGES FROM REAL SPACE INTEGRATION AND DERIVED FROM ELECTROSTATIC POTENTIAL CALCULATE CONDUCTIVITY PLOTTING CUBEFILES (DENSITY) ================================================================ = UNKNOWN KEYWORDS IN SECTION &PROP = = STATES = 55 ================================================================ **************************************************************** * PROPERTY CALCULATIONS * **************************************************************** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RV30| WARNING! NO FERMI ENERGY AND EIGENVALUES INFORMATION Does anyone know whats going on? I tried the same wavefunction optimization using the FREE ENERGY FUNCTIONAL and got the error message: ADJMU! THE NUMBER OF STATES [ 44] IS TOO SMALL PROGRAM STOPS IN SUBROUTINE ADJMU| BISECTION COULD NOT CONVERGE [PROC= 0] Fatal error, aborting. I tried increasing the number of states but whichever figure I used (as much as 100% more states), I always get the same error Thanks in advance, any help at all is much appreciated. From eduard.schreiner at theochem.ruhr-uni-bochum.de Wed Aug 4 12:37:44 2004 From: eduard.schreiner at theochem.ruhr-uni-bochum.de (Eduard Schreiner) Date: Wed, 04 Aug 2004 12:37:44 +0200 Subject: [CPMD-list] wavefunction optimize and property In-Reply-To: <4110052F.3060404@york.ac.uk> References: <4110052F.3060404@york.ac.uk> Message-ID: <4110BC78.70305@theochem.ruhr-uni-bochum.de> A.Alaka wrote: > I did a wavefunction optimization using PCG MINIMIZE. I then tried a > property calculation and got the error messages at the end of this > message. The calculation then terminated at this point. > > > ****************************************************************************** > > ** INPUT > FILE ** > ****************************************************************************** > > ** > &CPMD ** > ** > PROPERTIES ** > ** > LSD ** > ** SPLINE > POINTS ** > ** > 3000 ** > ** PCG > MINIMIZE ** > ** > TIMESTEP ** > ** > 20 ** > ** > RHOOUT ** > ** > MIRROR ** > ** > MAXSTEP ** > ** > 900 ** > ** RESTART WAVEFUNCTION COORDINATES > LATEST ** > ** > &END ** > ** > ** > ** > &DFT ** > ** FUNCTIONAL > REVPBE ** > ** > &END ** > ** > ** > ** > &PROP ** > ** > STATES ** > ** > 55 ** > ** > CONDUCTIVITY ** > ** > LOCALIZE ** > ** PROJECT > WAVEFUNCTION ** > ** POPULATION ANALYSIS > MULLIKEN ** > ** > CHARGES ** > ** CUBEFILE > DENSITY ** > ** > LDOS ** > ** > 1 ** > ** > &END ** > ** > ** > ** > &SYSTEM ** > ** > MULTIPLICITY ** > ** > 3 ** > ** > ANGSTROM ** > ** CELL > VECTORS ** > ** 7.0 0.0 0.0 0.0 7.0 0.0 0.0 0.0 > 2.0 ** > ** > CUTOFF ** > ** > 55 ** > ** > &END ** > ** > ** > ** > &ATOMS ** > ** *Ni_revPBE_NLCC.psp > KLEINMAN-BYLANDER ** > ** LMAX=D > LOC=P ** > ** > 4 ** > ** 2.0000000000 2.0000000000 > 0.0000000000 ** > ** 4.0400000000 2.0000000000 > 0.0000000000 ** > ** 2.0000000000 4.0400000000 > 0.0000000000 ** > ** 4.0400000000 4.0400000000 > 0.0000000000 ** > ** > &END ** > ****************************************************************************** > > ****************************************************************************** > > > CALCULATE SOME PROPERTIES > > > LOCAL SPIN DENSITY APPROXIMATION > PATH TO THE RESTART FILES: ./ > RESTART WITH OLD ORBITALS > RESTART WITH OLD ION POSITIONS > RESTART WITH LATEST RESTART FILE > GRAM-SCHMIDT ORTHOGONALIZATION > MAXIMUM NUMBER OF STEPS: 900 STEPS > PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS > STORE INTERMEDIATE RESULTS EVERY 10001 STEPS > NUMBER OF DISTINCT RESTART FILES: 1 > TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR > STORE ELECTRON DENSITY AT THE END OF THE RUN > FICTITIOUS ELECTRON MASS: 400.0000 > TIME STEP FOR ELECTRONS: 20.0000 > TIME STEP FOR IONS: 20.0000 > CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 > WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED CG > THRESHOLD FOR THE HESSIAN IS 0.5000 > PERFORM QUADRATIC LINE SEARCH > FULL ELECTRONIC GRADIENT IS USED > SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS > NUMBER OF SPLINE POINTS: 3000 > > 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: 1.00000E-08 > EXCHANGE ENERGY [revPBE: Y. ZHANG ET AL. PRL 80, 890 (1998)] > CORRELATION ENERGY > [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] > > *** DETSP| THE NEW SIZE OF THE PROGRAM IS 62603 kBYTES *** > > ***************************** ATOMS **************************** > NR TYPE X(bohr) Y(bohr) Z(bohr) MBL > 1 Ni 3.779452 3.779452 0.000000 3 > 2 Ni 7.634493 3.779452 0.000000 3 > 3 Ni 3.779452 7.634493 0.000000 3 > 4 Ni 7.634493 7.634493 0.000000 3 > **************************************************************** > > NUMBER OF STATES: 40 > NUMBER OF ELECTRONS: 40.00000 > CHARGE: 0.00000 > ELECTRON TEMPERATURE(KELVIN): 0.00000 > SPIN MULTIPLICITY: TRIPLET > NUMBER OF ALPHA STATES: 19 > NUMBER OF BETA STATES: 21 > ALPHA OCCUPATION > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 > BETA OCCUPATION > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 > > ============================================================ > | Pseudopotential Report | > ------------------------------------------------------------ > | Atomic Symbol : NI | > | Atomic Number : 28 | > | Number of core states : 5 | > | Number of valence states : 3 | > | Exchange-Correlation Functional : | > | Slater exchange : 0.6667 | > | LDA correlation : Ceperley-Alder | > | Exchange GC : revPBE (Z-Y, PRL 1998) | > | Correlation GC : Perdew-Burke-Ernzerhof | > | Electron Configuration : N L Occupation | > | 1 S 2.0000 | > | 2 S 2.0000 | > | 2 P 6.0000 | > | 3 S 2.0000 | > | 3 P 6.0000 | > | 3 D 8.0000 | > | 4 S 1.9700 | > | 4 P 0.0300 | > | Full Potential Total Energy = -1520.675052 | > | Trouiller-Martins normconserving PP | > | n l rc energy | > | 4 S 2.2000 -0.20662 | > | 4 P 2.2000 -0.04548 | > | 3 D 2.3000 -0.32626 | > | 4 F 1.8982 -0.04548 | > | Nonlinear core correction | > | Core charge cutoff radius : 1.60000 | > | Number of Mesh Points : 704 | > | Pseudoatom Total Energy = -34.457261 | > ============================================================ > > **************************************************************** > * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * > * Ni 58.7100 1.2000 YES KLEINMAN S NONLOCAL * > * P LOCAL * > * D NONLOCAL * > **************************************************************** > > > PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA > NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES > 0 571 4557 16 54 218 10 1 > 1 566 4526 16 53 217 10 1 > 2 570 4548 16 56 216 10 1 > 3 574 4548 16 56 216 10 1 > G=0 COMPONENT ON PROCESSOR : 1 > PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA > > *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 62865 kBYTES *** > > OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN > NUMBER OF CPUS PER TASK 1 > OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN > > *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 62922 kBYTES *** > > ************************** SUPERCELL *************************** > SYMMETRY: TRICLINIC > LATTICE CONSTANT(a.u.): 13.22808 > CELL DIMENSION: 13.2281 1.0000 0.2857 0.0000 0.0000 0.0000 > VOLUME(OMEGA IN BOHR^3): 661.33664 > LATTICE VECTOR A1(BOHR): 13.2281 0.0000 0.0000 > LATTICE VECTOR A2(BOHR): 0.0000 13.2281 0.0000 > LATTICE VECTOR A3(BOHR): 0.0000 0.0000 3.7795 > RECIP. LAT. VEC. B1(2Pi/BOHR): 0.0756 0.0000 0.0000 > RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0000 0.0756 0.0000 > RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0000 0.0000 0.2646 > REAL SPACE MESH: 64 64 18 > WAVEFUNCTION CUTOFF(RYDBERG): 55.00000 > DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 220.00000 > NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 2281 > NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 18179 > **************************************************************** > > *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 64421 kBYTES *** > *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 64421 kBYTES *** > > GENERATE ATOMIC BASIS SET > Ni SLATER ORBITALS > 3D ALPHA= 5.1833 OCCUPATION= 8.00 > 4S ALPHA= 1.0946 OCCUPATION= 2.00 > > > INITIALIZATION TIME: 1.20 SECONDS > > > ACTIVE FLAGS FOR PROPERTIES RUN: > > READ EIGENVALUES FROM FILE RESTART > PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS > MULLIKEN POPULATION ANALYSIS AND MAYER BOND-ORDERS > CALCULATE ATOMIC CHARGES FROM > REAL SPACE INTEGRATION AND > DERIVED FROM ELECTROSTATIC POTENTIAL > CALCULATE CONDUCTIVITY > PLOTTING CUBEFILES (DENSITY) > > > ================================================================ > = UNKNOWN KEYWORDS IN SECTION &PROP = > = STATES > = 55 > ================================================================ > > > **************************************************************** > * PROPERTY CALCULATIONS * > **************************************************************** > > RV30| WARNING! NO WAVEFUNCTION VELOCITIES > RV30| WARNING! NO FERMI ENERGY AND EIGENVALUES INFORMATION > > > Does anyone know whats going on? I tried the same wavefunction > optimization using the FREE ENERGY FUNCTIONAL and got the error message: > > ADJMU! THE NUMBER OF STATES [ 44] IS TOO SMALL > > > PROGRAM STOPS IN SUBROUTINE ADJMU| BISECTION COULD NOT CONVERGE [PROC= 0] > Fatal error, aborting. > > I tried increasing the number of states but whichever figure I used (as > much as 100% more states), I always get the same error > > Thanks in advance, any help at all is much appreciated. > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > > Hey I do not exactly know if that is the reason, but check the manual for the keyword STATES: "This keyword has to preceed the keyword OCCUPATION." Also it seems yo me that You are using not relevant keywords in the CPMD-section. I do not know if they have an effect. Regards Eddi -- -- ======================================================================= Eduard Schreiner e-mail: eduard.schreiner at rub.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-22121 Ruhr-Universitaet Bochum - NC 03/52 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.rub.de ======================================================================= From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Aug 4 15:41:42 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 04 Aug 2004 15:41:42 +0200 Subject: [CPMD-list] wavefunction optimize and property In-Reply-To: Your message of "Wed, 04 Aug 2004 12:37:44 +0200." <4110BC78.70305@theochem.ruhr-uni-bochum.de> Message-ID: <200408041341.i74Dfgw21139@yello.theochem.ruhr-uni-bochum.de> >>> "ES" == Eduard Schreiner writes: ES> A.Alaka wrote: [...] >> ** >> &PROP ** >> ** >> STATES ** >> ** >> 55 ** >> ** [...] >> >> >> ================================================================ >> = UNKNOWN KEYWORDS IN SECTION &PROP = >> = STATES >> = 55 >> ================================================================ >> >> >> **************************************************************** >> * PROPERTY CALCULATIONS * >> **************************************************************** >> >> RV30| WARNING! NO WAVEFUNCTION VELOCITIES >> RV30| WARNING! NO FERMI ENERGY AND EIGENVALUES INFORMATION >> >> >> Does anyone know whats going on? I tried the same wavefunction >> optimization using the FREE ENERGY FUNCTIONAL and got the error message: >> >> ADJMU! THE NUMBER OF STATES [ 44] IS TOO SMALL >> >> >> PROGRAM STOPS IN SUBROUTINE ADJMU| BISECTION COULD NOT CONVERGE [PROC= 0] >> Fatal error, aborting. >> [...] ES> Hey ES> I do not exactly know if that is the reason, but check the manual for ES> the keyword STATES: ES> "This keyword has to preceed the keyword OCCUPATION." hi guys, more importantly it needs to be given in the &SYSTEM section. please see the warning in the output. also, if you have unoccupied states, you probably need to run a diagonalization first (e.g. by doing a KOHN-SHAM ENERGIES run). please see the properties example in the cpmd-test distribution. ES> Also it seems yo me that You are using not relevant keywords in the ES> CPMD-section. I do not know if they have an effect. this is very true. it is good practice to use only those keywords that you need. some may have weird or unwanted side effects. nobody yet had the time to check out all combinations of all keywords. any volunteers? also it would be helpful, if people would post some more experiences along the lines of: if you want to do X you first need to do Y and then Z, but not A or B. regards, axel. ES> Regards ES> Eddi ES> -- ES> -- ES> ======================================================================= ES> Eduard Schreiner e-mail: eduard.schreiner at rub.de ES> Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-22121 ES> Ruhr-Universitaet Bochum - NC 03/52 Fax: ++49 (0)234/32-14045 ES> D-44780 Bochum http://www.theochem.rub.de ES> ======================================================================= ES> _______________________________________________ ES> CPMD-list mailing list ES> CPMD-list at cpmd.org ES> http://cpmd.org/mailman/listinfo/cpmd-list -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Aug 4 15:57:02 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 04 Aug 2004 15:57:02 +0200 Subject: [CPMD-list] PBE + NLCC convergence problem In-Reply-To: Your message of "Tue, 03 Aug 2004 12:40:27 +0200." <1671445058390.20040803124027@epfl.ch> Message-ID: <200408041357.i74Dv3D21708@yello.theochem.ruhr-uni-bochum.de> >>> "OY" == Oleg Yazyev writes: OY> Dear cpmd community, OY> I've found the strange problem. Probably, somebody already have seen OY> this and know how to solve it or this observation will help to fix OY> some bugs. OY> Generally, when using PBE GGA and pseudopotentials with NLCC SCF OY> always blows up after few first iterations (see below the example). hi, could you please post some more information about the pseudopotentials, you are using. OY> The problem is well reproducible (at least all openshell molecular OY> systems I'm interested in shows this behaviour) but appears only with OY> PBE GGA (at least LDA, BP and BLYP are OK) and never appears if NLCC OY> is not used. i'm not so sure, if this applies here, but i have seen, that the line search occasionally gets diverted for some systems in the initial state of the optimization (too much noise). in those cases, i could get to convergence, by first using ODIIS until it was 'stuck' and then continue with PCG MINIMIZE. you should check, however, if the results are physically reasonable. also, did you check, how much this is affected by GC-CUTOFF? and finally, does the same setup work in closed shell cases? regards, axel. OY> NFI GEMAX CNORM ETOT DETOT TCPU OY> 1 1.994E-02 2.166E-03 -7.223573 0.000E+00 44.19 OY> LINE SEARCH : LAMBDA=.422 PREDICTED ENERGY = -7.361147976013 OY> 2 1.624E-02 1.836E-03 -7.281170 -5.760E-02 44.01 OY> LINE SEARCH : LAMBDA=.633 PREDICTED ENERGY = -7.407550491052 OY> 3 9.908E-03 1.222E-03 -7.361091 -7.992E-02 43.86 OY> LINE SEARCH : LAMBDA=.158 PREDICTED ENERGY = 8.255565606249 OY> 4 1.716E+02 2.868E+01 -7.407496 -4.641E-02 42.93 OY> LINE SEARCH : LAMBDA=.475 PREDICTED ENERGY = 6.515199589623 OY> 5 5.391E+01 1.544E+01 6.515225 1.392E+01 42.56 OY> LINE SEARCH : LAMBDA=.712 PREDICTED ENERGY = 6.515174606737 OY> 6 6.666E+01 2.017E+01 6.515202 -2.253E-05 42.59 OY> LINE SEARCH : LAMBDA=1.07 PREDICTED ENERGY = 6.514689978070 OY> 7 1.564E+01 5.375E+00 6.515178 -2.471E-05 42.64 OY> LINE SEARCH : LAMBDA=1.60 PREDICTED ENERGY = 6.514698812780 OY> 8 3.005E+01 2.038E+01 6.514744 -4.335E-04 42.87 OY> LINE SEARCH : LAMBDA=2.40 PREDICTED ENERGY = 6.513880859113 OY> 9 9.822E+00 4.859E+00 6.514704 -4.031E-05 42.47 OY> LINE SEARCH : LAMBDA=3.60 PREDICTED ENERGY = 6.513401997207 OY> 10 2.021E+01 6.364E+00 6.513972 -7.315E-04 42.84 OY> -- OY> Best regards, OY> Oleg OY> ______________________________________________________ OY> Oleg Yazyev OY> Institute of Molecular and Biological Chemistry OY> Swiss Federal Institute of Technology in Lausanne (EPFL) OY> EPFL - BCH OY> CH-1015 Lausanne (Switzerland) OY> Tel.: +41 21 693 9881 OY> E-mail: oleg.yazyev at epfl.ch OY> WWW: http://icmbcu001.epfl.ch/yazyev/index.html OY> _______________________________________________________ OY> _______________________________________________ OY> CPMD-list mailing list OY> CPMD-list at cpmd.org OY> http://cpmd.org/mailman/listinfo/cpmd-list -- ======================================================================= Axel Kohlmeyer e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de Lehrstuhl fuer Theoretische Chemie Phone: ++49 (0)234/32-26673 Ruhr-Universitaet Bochum - NC 03/53 Fax: ++49 (0)234/32-14045 D-44780 Bochum http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/ ======================================================================= If you make something idiot-proof, the universe creates a better idiot. From oleg.yazyev at epfl.ch Wed Aug 4 17:06:18 2004 From: oleg.yazyev at epfl.ch (Oleg Yazyev) Date: Wed, 4 Aug 2004 17:06:18 +0200 Subject: [CPMD-list] PBE + NLCC convergence problem In-Reply-To: <200408041357.i74Dv3D21708@yello.theochem.ruhr-uni-bochum.de> References: "Your message of Tue, 03 Aug 2004 12:40:27 +0200." <1671445058390.20040803124027@epfl.ch> <200408041357.i74Dv3D21708@yello.theochem.ruhr-uni-bochum.de> Message-ID: <9397498203.20040804170618@epfl.ch> Dear Axel, AK> and finally, does the same setup work in closed shell cases? Yes, for closed shell it works fine. At least for water molecule I've just checked. AK> also, did you check, how much this is affected by GC-CUTOFF? Is starts to work fine if GC-CUTOFF >> 1.e-4, but this is unacceptable for any application. Probably, at this level no gradient-correction is left at all! AK> i'm not so sure, if this applies here, but i have seen, that the AK> line search occasionally gets diverted for some systems in the initial AK> state of the optimization (too much noise). in those cases, i could get AK> to convergence, by first using ODIIS until it was 'stuck' and then AK> continue with PCG MINIMIZE. you should check, however, if the results AK> are physically reasonable. Both of the them explodes. The example is isolated CH3 radical, see below. ODIIS's case even worse! PGC MINIMIZE: NFI GEMAX CNORM ETOT DETOT TCPU 1 2.956E-02 3.896E-03 -7.189008 0.000E+00 9.19 LINE SEARCH : LAMBDA=.703E-01 PREDICTED ENERGY = 5.147515178916 2 2.075E+01 3.903E+00 -7.249209 -6.020E-02 8.66 LINE SEARCH : LAMBDA=.211 PREDICTED ENERGY = 3.769833904981 3 1.377E+04 2.676E+03 3.770053 1.102E+01 8.42 LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769858361282 4 1.289E+04 2.648E+03 3.769858 -1.947E-04 8.39 LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769858574551 5 1.276E+04 2.519E+03 3.769858 1.093E-07 8.42 LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769858918988 6 1.292E+04 2.549E+03 3.769859 2.017E-07 8.28 LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769859484147 7 1.303E+04 2.530E+03 3.769859 3.286E-07 8.31 LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769860363765 8 1.260E+04 2.608E+03 3.769859 5.389E-07 8.30 ODIIS: NFI GEMAX CNORM ETOT DETOT TCPU 1 2.956E-02 3.896E-03 -7.189008 0.000E+00 3.22 2 5.204E+03 1.049E+03 -7.383763 -1.948E-01 3.25 3 3.489E+03 9.662E+02 -7.383541 2.220E-04 3.22 4 1.876E+03 4.716E+02 -7.375378 8.164E-03 3.24 5 4.387E+01 2.062E+01 -7.363097 1.228E-02 3.25 6 2.883E+02 1.893E+02 -7.352987 1.011E-02 3.25 7 2.128E+01 6.533E+00 -7.344642 8.345E-03 3.25 8 3.753E+01 1.806E+01 -7.337581 7.060E-03 3.25 9 5.459E+00 1.071E+00 -7.331482 6.099E-03 3.25 10 6.486E+01 2.790E+01 -7.326023 5.458E-03 3.28 11 1.321E+01 3.965E+00 -7.321248 4.776E-03 3.25 12 1.340E+05 5.053E+04 21.290431 2.861E+01 3.14 ODIIS| Insufficient progress; reset! 13 1.652E+04 6.124E+03 22.153249 8.628E-01 3.08 14 1.074E+06 1.288E+05 11.617793 -1.054E+01 2.90 15 1.246E+06 1.514E+05 11.626043 8.250E-03 2.88 16 1.044E+06 1.397E+05 20.808698 9.183E+00 2.96 17 4.957E+05 1.125E+05 28.292228 7.484E+00 2.97 18 6.336E+05 1.083E+05 34.496024 6.204E+00 2.97 19 1.452E+05 4.385E+04 39.732968 5.237E+00 2.96 20 2.063E+04 7.521E+03 44.416126 4.683E+00 2.94 AK> could you please post some more information about the AK> pseudopotentials, you are using. Sure. For the example above I used BHS pseudos with "typical" cutoffs. PW cutoff was 60 Ry here. PP headers are: ============================================================ | Pseudopotential Report | ------------------------------------------------------------ | Atomic Symbol : C | | Atomic Number : 6 | | Number of core states : 1 | | Number of valence states : 2 | | Exchange-Correlation Functional : | | Slater exchange : 0.6667 | | LDA correlation : Ceperley-Alder | | Exchange GC : Perdew-Burke-Ernzerhof | | Correlation GC : Perdew-Burke-Ernzerhof | | Electron Configuration : N L Occupation | | 1 S 2.0000 | | 2 S 2.0000 | | 2 P 2.0000 | | Full Potential Total Energy = -37.748221 | | Bachelet-Hamann-Schluter normconserving PP | | n l rc energy | | 2 S 1.2000 -0.50506 | | 2 P 1.2000 -0.19451 | | 3 D 0.7159 -0.19451 | | Nonlinear core correction | | Core charge cutoff radius : 0.71590 | | Number of Mesh Points : 615 | | Pseudoatom Total Energy = -5.356782 | ============================================================ ============================================================ | Pseudopotential Report | ------------------------------------------------------------ | Atomic Symbol : H | | Atomic Number : 1 | | Number of core states : 0 | | Number of valence states : 1 | | Exchange-Correlation Functional : | | Slater exchange : 0.6667 | | LDA correlation : Ceperley-Alder | | Exchange GC : Perdew-Burke-Ernzerhof | | Correlation GC : Perdew-Burke-Ernzerhof | | Electron Configuration : N L Occupation | | 1 S 0.7000 | | Full Potential Total Energy = -0.474341 | | Bachelet-Hamann-Schluter normconserving PP | | n l rc energy | | 1 S 0.5000 -0.37203 | | 2 P 0.3828 -0.37203 | | Number of Mesh Points : 511 | | Pseudoatom Total Energy = -0.367687 | ============================================================ -- Best regards, Oleg ______________________________________________________ Oleg Yazyev Institute of Molecular and Biological Chemistry Swiss Federal Institute of Technology in Lausanne (EPFL) EPFL - BCH CH-1015 Lausanne (Switzerland) Tel.: +41 21 693 9881 E-mail: oleg.yazyev at epfl.ch WWW: http://icmbcu001.epfl.ch/yazyev/index.html _______________________________________________________ From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Wed Aug 4 17:28:15 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Wed, 04 Aug 2004 17:28:15 +0200 Subject: [CPMD-list] PBE + NLCC convergence problem In-Reply-To: Your message of "Wed, 04 Aug 2004 17:06:18 +0200." <9397498203.20040804170618@epfl.ch> Message-ID: <200408041528.i74FSFG25380@yello.theochem.ruhr-uni-bochum.de> >>> "OY" == Oleg Yazyev writes: OY> Dear Axel, AK> and finally, does the same setup work in closed shell cases? OY> Yes, for closed shell it works fine. At least for water molecule I've OY> just checked. ok. AK> also, did you check, how much this is affected by GC-CUTOFF? OY> Is starts to work fine if GC-CUTOFF >> 1.e-4, OY> but this is unacceptable for any application. OY> Probably, at this level no gradient-correction is left at all! i agree. AK> i'm not so sure, if this applies here, but i have seen, that the AK> line search occasionally gets diverted for some systems in the initial AK> state of the optimization (too much noise). in those cases, i could get AK> to convergence, by first using ODIIS until it was 'stuck' and then AK> continue with PCG MINIMIZE. you should check, however, if the results AK> are physically reasonable. OY> Both of the them explodes. The example is isolated CH3 radical, see OY> below. ODIIS's case even worse! ok. so as far as i can tell, that leaves two sources of errors: there is a problem with the pseudopotential generation program with NLCC and PBE or there is a problem within cpmd. unfortunately i have not yet looked enough at the cpmd sourcecode to give a recommendation. it would be helpful to know, if _anybody_ has used that combination (PBE/NLCC/LSD) successfully at all. you may want to have a look at the sourcecode yourself, and compare the relevant sections of lsd_func.F and functionals.F. good luck, axel. OY> PGC MINIMIZE: OY> NFI GEMAX CNORM ETOT DETOT TCPU OY> 1 2.956E-02 3.896E-03 -7.189008 0.000E+00 9.19 OY> LINE SEARCH : LAMBDA=.703E-01 PREDICTED ENERGY = 5.147515178916 OY> 2 2.075E+01 3.903E+00 -7.249209 -6.020E-02 8.66 OY> LINE SEARCH : LAMBDA=.211 PREDICTED ENERGY = 3.769833904981 OY> 3 1.377E+04 2.676E+03 3.770053 1.102E+01 8.42 OY> LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769858361282 OY> 4 1.289E+04 2.648E+03 3.769858 -1.947E-04 8.39 OY> LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769858574551 OY> 5 1.276E+04 2.519E+03 3.769858 1.093E-07 8.42 OY> LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769858918988 OY> 6 1.292E+04 2.549E+03 3.769859 2.017E-07 8.28 OY> LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769859484147 OY> 7 1.303E+04 2.530E+03 3.769859 3.286E-07 8.31 OY> LINE SEARCH : LAMBDA=.105 PREDICTED ENERGY = 3.769860363765 OY> 8 1.260E+04 2.608E+03 3.769859 5.389E-07 8.30 OY> ODIIS: OY> NFI GEMAX CNORM ETOT DETOT TCPU OY> 1 2.956E-02 3.896E-03 -7.189008 0.000E+00 3.22 OY> 2 5.204E+03 1.049E+03 -7.383763 -1.948E-01 3.25 OY> 3 3.489E+03 9.662E+02 -7.383541 2.220E-04 3.22 OY> 4 1.876E+03 4.716E+02 -7.375378 8.164E-03 3.24 OY> 5 4.387E+01 2.062E+01 -7.363097 1.228E-02 3.25 OY> 6 2.883E+02 1.893E+02 -7.352987 1.011E-02 3.25 OY> 7 2.128E+01 6.533E+00 -7.344642 8.345E-03 3.25 OY> 8 3.753E+01 1.806E+01 -7.337581 7.060E-03 3.25 OY> 9 5.459E+00 1.071E+00 -7.331482 6.099E-03 3.25 OY> 10 6.486E+01 2.790E+01 -7.326023 5.458E-03 3.28 OY> 11 1.321E+01 3.965E+00 -7.321248 4.776E-03 3.25 OY> 12 1.340E+05 5.053E+04 21.290431 2.861E+01 3.14 OY> ODIIS| Insufficient progress; reset! OY> 13 1.652E+04 6.124E+03 22.153249 8.628E-01 3.08 OY> 14 1.074E+06 1.288E+05 11.617793 -1.054E+01 2.90 OY> 15 1.246E+06 1.514E+05 11.626043 8.250E-03 2.88 OY> 16 1.044E+06 1.397E+05 20.808698 9.183E+00 2.96 OY> 17 4.957E+05 1.125E+05 28.292228 7.484E+00 2.97 OY> 18 6.336E+05 1.083E+05 34.496024 6.204E+00 2.97 OY> 19 1.452E+05 4.385E+04 39.732968 5.237E+00 2.96 OY> 20 2.063E+04 7.521E+03 44.416126 4.683E+00 2.94 AK> could you please post some more information about the AK> pseudopotentials, you are using. OY> Sure. For the example above I used BHS pseudos with "typical" cutoffs. OY> PW cutoff was 60 Ry here. PP headers are: OY> ============================================================ OY> | Pseudopotential Report | OY> ------------------------------------------------------------ OY> | Atomic Symbol : C | OY> | Atomic Number : 6 | OY> | Number of core states : 1 | OY> | Number of valence states : 2 | OY> | Exchange-Correlation Functional : | OY> | Slater exchange : 0.6667 | OY> | LDA correlation : Ceperley-Alder | OY> | Exchange GC : Perdew-Burke-Ernzerhof | OY> | Correlation GC : Perdew-Burke-Ernzerhof | OY> | Electron Configuration : N L Occupation | OY> | 1 S 2.0000 | OY> | 2 S 2.0000 | OY> | 2 P 2.0000 | OY> | Full Potential Total Energy = -37.748221 | OY> | Bachelet-Hamann-Schluter normconserving PP | OY> | n l rc energy | OY> | 2 S 1.2000 -0.50506 | OY> | 2 P 1.2000 -0.19451 | OY> | 3 D 0.7159 -0.19451 | OY> | Nonlinear core correction | OY> | Core charge cutoff radius : 0.71590 | OY> | Number of Mesh Points : 615 | OY> | Pseudoatom Total Energy = -5.356782 | OY> ============================================================ OY> ============================================================ OY> | Pseudopotential Report | OY> ------------------------------------------------------------ OY> | Atomic Symbol : H | OY> | Atomic Number : 1 | OY> | Number of core states : 0 | OY> | Number of valence states : 1 | OY> | Exchange-Correlation Functional : | OY> | Slater exchange : 0.6667 | OY> | LDA correlation : Ceperley-Alder | OY> | Exchange GC : Perdew-Burke-Ernzerhof | OY> | Correlation GC : Perdew-Burke-Ernzerhof | OY> | Electron Configuration : N L Occupation | OY> | 1 S 0.7000 | OY> | Full Potential Total Energy = -0.474341 | OY> | Bachelet-Hamann-Schluter normconserving PP | OY> | n l rc energy | OY> | 1 S 0.5000 -0.37203 | OY> | 2 P 0.3828 -0.37203 | OY> | Number of Mesh Points : 511 | OY> | Pseudoatom Total Energy = -0.367687 | OY> ============================================================ OY> -- OY> Best regards, OY> Oleg OY> ______________________________________________________ OY> Oleg Yazyev OY> Institute of Molecular and Biological Chemistry OY> Swiss Federal Institute of Technology in Lausanne (EPFL) OY> EPFL - BCH OY> CH-1015 Lausanne (Switzerland) OY> Tel.: +41 21 693 9881 OY> E-mail: oleg.yazyev at epfl.ch OY> WWW: http://icmbcu001.epfl.ch/yazyev/index.html OY> _______________________________________________________ -- ======================================================================= 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 eunggun.kim at chemistry.gatech.edu Wed Aug 4 17:47:08 2004 From: eunggun.kim at chemistry.gatech.edu (Eung-Gun Kim) Date: Wed, 4 Aug 2004 11:47:08 -0400 Subject: [CPMD-list] ODIIS with k points Message-ID: <1091634428.411104fc927db@webmail.mail.gatech.edu> Dear List Subscribers, I am running density optimization on a hydrocarbon crystal using v3.9.1 on IBM SP4 (p655). Following Axel's warning on a combined use of ODIIS and k points, I ran a couple of runs to make sure results are reasonable in comparison with those from a Lanczos calculation. What puzzles me is that when I "PRINT ON FORCES EIGENVALUES," energies change from those without these key words---although not significant. LANCZOS DIAGO seems very robust and stable, but the calculation takes 10 times longer than ODIIS, at least in this particular case. Another question is that ELECTROSTATIC ENERGY from LANCZOS is very different than that from ODIIS. The fact that TOTAL ENERGY is very similar in both cases only suggests that this term may refer to a different quantity, depending on which optimization method you use. Regards, EG Kim ODIIS with PRINT ON FORCES EIGENVALUES ----------------------------------------- (K+E1+L+N+X) TOTAL ENERGY = -122.64331840 A.U. (K) KINETIC ENERGY = 14.43425982 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -125.12750514 A.U. (S) ESELF = 134.04460621 A.U. (R) ESR = 3.42570289 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -65.96540035 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 12.56202777 A.U. (X) EXCHANGE-CORRELATION ENERGY = -40.79762548 A.U. GRADIENT CORRECTION ENERGY = -1.86569866 A.U. ODIIS without PRINT ON FORCES EIGENVALUES -------------------------------------- (K+E1+L+N+X) TOTAL ENERGY = -122.64331838 A.U. (K) KINETIC ENERGY = 14.43425982 A.U. (E1=A-S+R) ELECTROSTATIC ENERGY = -125.12751216 A.U. (S) ESELF = 134.04460621 A.U. (R) ESR = 3.42570289 A.U. (L) LOCAL PSEUDOPOTENTIAL ENERGY = -65.96541815 A.U. (N) N-L PSEUDOPOTENTIAL ENERGY = 12.56201664 A.U. (X) EXCHANGE-CORRELATION ENERGY = -40.79762829 A.U. GRADIENT CORRECTION ENERGY = -1.86569863 A.U. LANCZOS DIAGO ------------------------------------------------------------------ (B+E2+X-V) TOTAL ENERGY = -122.64331846 A.U. (B) BAND ENERGY = -21.22863427 A.U. (E2=I-H-S+R) ELECTROSTATIC ENERGY = -113.55043258 A.U. (S) ESELF = 134.04460621 A.U. (R) ESR = 3.42570289 A.U. (X) EXCHANGE-CORRELATION ENERGY = -40.79763615 A.U. (V) EXCHANGE-CORRELATION POTEN. = -52.93338459 A.U. GRADIENT CORRECTION ENERGY = -1.86569859 A.U. -------------------------------------------------------------------------------- From hutter at pci.unizh.ch Wed Aug 4 20:48:23 2004 From: hutter at pci.unizh.ch (Juerg Hutter) Date: Wed, 4 Aug 2004 20:48:23 +0200 (MEST) Subject: [CPMD-list] ODIIS with k points In-Reply-To: <1091634428.411104fc927db@webmail.mail.gatech.edu> References: <1091634428.411104fc927db@webmail.mail.gatech.edu> Message-ID: Hi when asking for eigenvalues the orbitals are rotated into canonical form. This causes changes in the route for the DIIS optimizer. If the convergence criteria is not very strict this may then lead to slightly different final energies. You can easily test this by setting the convergence criteria 1 or 2 orders of magnitude smaller. 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 Wed, 4 Aug 2004, Eung-Gun Kim wrote: > Dear List Subscribers, > > I am running density optimization on a hydrocarbon crystal using v3.9.1 on IBM > SP4 (p655). Following Axel's warning on a combined use of ODIIS and k points, I > ran a couple of runs to make sure results are reasonable in comparison with > those from a Lanczos calculation. What puzzles me is that when I "PRINT ON > FORCES EIGENVALUES," energies change from those without these key > words---although not significant. LANCZOS DIAGO seems very robust and stable, > but the calculation takes 10 times longer than ODIIS, at least in this > particular case. > > Another question is that ELECTROSTATIC ENERGY from LANCZOS is very different > than that from ODIIS. The fact that TOTAL ENERGY is very similar in both cases > only suggests that this term may refer to a different quantity, depending on > which optimization method you use. > > Regards, > > EG Kim > > > ODIIS with PRINT ON FORCES EIGENVALUES ----------------------------------------- > > (K+E1+L+N+X) TOTAL ENERGY = -122.64331840 A.U. > (K) KINETIC ENERGY = 14.43425982 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -125.12750514 A.U. > (S) ESELF = 134.04460621 A.U. > (R) ESR = 3.42570289 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -65.96540035 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 12.56202777 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -40.79762548 A.U. > GRADIENT CORRECTION ENERGY = -1.86569866 A.U. > > > ODIIS without PRINT ON FORCES EIGENVALUES -------------------------------------- > > (K+E1+L+N+X) TOTAL ENERGY = -122.64331838 A.U. > (K) KINETIC ENERGY = 14.43425982 A.U. > (E1=A-S+R) ELECTROSTATIC ENERGY = -125.12751216 A.U. > (S) ESELF = 134.04460621 A.U. > (R) ESR = 3.42570289 A.U. > (L) LOCAL PSEUDOPOTENTIAL ENERGY = -65.96541815 A.U. > (N) N-L PSEUDOPOTENTIAL ENERGY = 12.56201664 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -40.79762829 A.U. > GRADIENT CORRECTION ENERGY = -1.86569863 A.U. > > LANCZOS DIAGO ------------------------------------------------------------------ > > (B+E2+X-V) TOTAL ENERGY = -122.64331846 A.U. > (B) BAND ENERGY = -21.22863427 A.U. > (E2=I-H-S+R) ELECTROSTATIC ENERGY = -113.55043258 A.U. > (S) ESELF = 134.04460621 A.U. > (R) ESR = 3.42570289 A.U. > (X) EXCHANGE-CORRELATION ENERGY = -40.79763615 A.U. > (V) EXCHANGE-CORRELATION POTEN. = -52.93338459 A.U. > GRADIENT CORRECTION ENERGY = -1.86569859 A.U. > > -------------------------------------------------------------------------------- > > > _______________________________________________ > CPMD-list mailing list > CPMD-list at cpmd.org > http://cpmd.org/mailman/listinfo/cpmd-list > From biswas at univap.br Thu Aug 5 02:24:38 2004 From: biswas at univap.br (Pradip Kumar Biswas) Date: Wed, 4 Aug 2004 21:24:38 -0300 Subject: [CPMD-list] CPMD run on IBM-PPC / Segmentation fault cured Message-ID: <20040805000619.M85161@univap.br> Hi all, While trying to run CPMD on IBM-PPC with MacOS, I find some segmentation fault arising out of the BLAS function ZDOTC. Not being able to fix the problem, I use an external routine made for ZDOTC (named differently to distinguish from the blas function and linked to the makefile) and find CPMD running well and reproducing the cpmd-test/femd/al001geo.out. Also, for MacOS I find the need to change printing option 'ps -Fvsz -p' by 'ps -ovsz -p' in prmem.f However, it will be welcome, if the ZDTOC problem is fixed in the original code. **The configuration module used is slightly different from what I posted in my last communication to this list. Earlier it was not including the FFT routines. The change is: CPPFLAGS='-D__IBM -DFFT_DEFAULT' Cheers Pradip. -- Universidade do Vale do Para?ba - UNIVAP. http://www.univap.br/ From proffess at yandex.ru Thu Aug 5 10:21:04 2004 From: proffess at yandex.ru (Sergei Lisenkov) Date: Thu, 5 Aug 2004 12:21:04 +0400 (MSD) Subject: [CPMD-list] another problem on IBM PPC Message-ID: <4111EDF0.000013.14344@ariel.yandex.ru> Dear CPMD users/authors, I tried to run a code, but I got another error: ..... INITIALIZATION TIME: 15.59 SECONDS *** WFOPTS| THE NEW SIZE OF THE PROGRAM IS 63324 kBYTES *** *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 63520 kBYTES *** *** ATOMWF| THE NEW SIZE OF THE PROGRAM IS 111000 kBYTES *** ATRHO| CHARGE(R-SPACE): 588.000000 (G-SPACE): 588.000000 DSYGV : 2538-2015 The number of elements (ARG NO. 11) in a work array must be greater than or equal to (2119509726). DSYGV : 2538-2027 The order (ARG NO. 9) of a matrix must be greater than or equal to zero. DSYGV : 2538-2005 The size of the leading dimension (ARG NO. 5) of an array must be greater than zero. DSYGV : 2538-2099 End of input argument error reporting. For more information, refer to Engineering and Scientific Subroutine Library Guide and Reference (SA22-7904). DSYGV : 2538-2604 Execution terminating due to error count for error number 2099. DSYGV : 2538-2605 Message summary: 2005 - 1 DSYGV : 2538-2605 Message summary: 2015 - 1 DSYGV : 2538-2605 Message summary: 2027 - 1 DSYGV : 2538-2605 Message summary: 2099 - 1 Terminated Terminated Terminated Terminated Terminated Terminated I think the problem with LAPACK library. How to solve it? Thanks a lot, Best wishes, Sergey From cur at zurich.ibm.com Thu Aug 5 10:58:57 2004 From: cur at zurich.ibm.com (Alessandro Curioni) Date: Thu, 5 Aug 2004 10:58:57 +0200 Subject: [CPMD-list] another problem on IBM PPC In-Reply-To: <4111EDF0.000013.14344@ariel.yandex.ru> Message-ID: Sergei, this is due to the way you link essl and lapack; the makefile I gave you is OK for lapack and atlas; there are subroutines with the same name but different sintax in essl and lapack, so need to be linked in the right order. Please tell me which exe you are refeering and I will have a look. Regards, 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 aoa101 at york.ac.uk Thu Aug 5 12:24:21 2004 From: aoa101 at york.ac.uk (A.Alaka) Date: Thu, 05 Aug 2004 11:24:21 +0100 Subject: [CPMD-list] LSD calculations Message-ID: <41120AD5.6080700@york.ac.uk> Can anyone recommend a set of functionals and that they have found useful for LSD calculations? A lot of the calculations I've tried recently seem to work very well without LSD but become very difficult with LSD. Thanks in advance. From gdutta at jncasr.ac.in Thu Aug 5 13:28:03 2004 From: gdutta at jncasr.ac.in (Ms Gargi Dutta) Date: Thu, 5 Aug 2004 16:58:03 +0530 (IST) Subject: [CPMD-list] Compilation error on IBM Message-ID: <47829.202.41.111.151.1091705283.squirrel@mercury.jncasr.ac.in> Hi, i am having a problem while compiling the CPMD code on an IBM machine, (where i am using pSeries 630 nodes each having four Power4 processors @ 1 GHz and 8 GB of Memory) I am attaching the 'Makefile' and the details of the compilation output in a file named 'error'. The following is a brief extract of the error : FILELIST: Number of previously inserted files processed: 488 (ld): initfini poe_remote_main (ld): resolve RESOLVE: 47 of 107129 symbols were kept. (ld): addgl /usr/lib/glink.o ADDGL: Glink code added for 5 symbols. (ld): er full ld: 0711-318 ERROR: Undefined symbols were found. The following symbols are in error: Symbol Inpndx TY CL Source-File(Object-File) OR Import-File{Shared-object} RLD: Address Section Rld-type Referencing Symbol ---------------------------------------------------------------------------------------------- .main [8] ER PR crt0main.s(/lib/crt0.o) 00000088 .text R_RBR [30] .__start ER: The return code is 8. make: 1254-004 The error code from the last command is 8. Stop. I will be highly grateful if anybody can help me to figure out the problem. regards, Gargi -------------- next part -------------- A non-text attachment was scrubbed... Name: error Type: application/octet-stream Size: 2413 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20040805/d31cb45d/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: Makefile Type: application/octet-stream Size: 127254 bytes Desc: not available Url : http://cpmd.org/pipermail/cpmd-list/attachments/20040805/d31cb45d/attachment-0001.obj From aoa101 at york.ac.uk Thu Aug 5 17:54:09 2004 From: aoa101 at york.ac.uk (A.Alaka) Date: Thu, 05 Aug 2004 16:54:09 +0100 Subject: [CPMD-list] PIMD and FREE ENERGY FUNCTIONAL Message-ID: <41125821.105@york.ac.uk> Does anyone know if its possible to use the free energy functional for the wavfunction optimization part of a PIMD calculation? Thanks in advance. From eunggun.kim at chemistry.gatech.edu Fri Aug 6 17:25:34 2004 From: eunggun.kim at chemistry.gatech.edu (Eung-Gun Kim) Date: Fri, 6 Aug 2004 11:25:34 -0400 Subject: [CPMD-list] ODIIS with k points In-Reply-To: References: <1091634428.411104fc927db@webmail.mail.gatech.edu> Message-ID: <1091805934.4113a2ee5e75b@webmail.mail.gatech.edu> Dear Prof. Hutter, Thanks very much for your kind reply. I ran the same calculations with a tightened convergence (1.D-6) and was able to reduce the difference. Best regards, EG Kim Quoting Juerg Hutter : > Hi > > when asking for eigenvalues the orbitals are rotated into > canonical form. This causes changes in the route for the > DIIS optimizer. If the convergence criteria is not very strict > this may then lead to slightly different final energies. > You can easily test this by setting the convergence > criteria 1 or 2 orders of magnitude smaller. > > 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 > ---------------------------------------------------------- > > From aoa101 at york.ac.uk Sat Aug 7 13:41:09 2004 From: aoa101 at york.ac.uk (A.Alaka) Date: Sat, 07 Aug 2004 12:41:09 +0100 Subject: [CPMD-list] PCG MINIMIZE and PROPERTIES calculation Message-ID: <4114BFD5.7040503@york.ac.uk> Has anyone had any problems doing a properties calculation after minimizing using the pcg minimize option? I've tried several times but I always get the error message: ****************************************************************************** ** INPUT FILE ** ****************************************************************************** ** &CPMD ** ** PROPERTIES ** ** MIRROR ** ** LSD ** ** RESTART ALL LATEST ** ** &END ** ** ** ** &PROP ** ** PROJECT WAVEFUNCTION ** ** POPULATION ANALYSIS MULLIKEN ** ** LDOS 1 ** ** 1 ** ** CONDUCTIVITY ** ** &END ** ** ** ** &SYSTEM ** ** CHARGE ** ** 1 ** ** MULTIPLICITY ** ** 2 ** ** ANGSTROM ** ** CELL VECTORS ** ** 0.0 4.1948636 4.1948636 4.1948636 0.0 4.1948636 4.1948636 4.1948636 0.0 ** ** CUTOFF ** ** 35 ** ** &END ** ** ** ** &ATOMS ** ** *fe_ps.uspp BINARY NEWF ** ** LMAX=D LOC=P ** ** 6 ** ** 1.0487159095 1.0487159095 1.0487159095 ** ** -1.0487159095 -1.0487159095 -1.0487159095 ** ** 4.1948636484 4.1948636484 4.1948636484 ** ** 4.1948636484 2.0974318242 2.0974318242 ** ** 2.0974318242 4.1948636484 2.0974318242 ** ** 2.0974318242 2.0974318242 4.1948636484 ** ** ** ** *o_ps.uspp BINARY NEWF ** ** LMAX=P LOC=P ** ** 8 ** ** 2.1346484286 2.1346484286 2.1346484286 ** ** 2.1346484286 -0.0372166056 -0.0372166056 ** ** -0.0372166056 2.1346484286 -0.0372166056 ** ** -0.0372166056 -0.0372166056 2.1346484286 ** ** -2.1346484286 -2.1346484286 -2.1346484286 ** ** -2.1346484286 0.0372166056 0.0372166056 ** ** 0.0372166056 -2.1346484286 0.0372166056 ** ** 0.0372166056 0.0372166056 -2.1346484286 ** ** &END ** ** ** ** &DFT ** ** NEWCODE ** ** GRADIENT CORRECTION REVPBEX REVPBEC ** ** GC-CUTOFF ** ** 1.D-6 ** ** &END ** ** ** ** &PIMD ** ** TROTTER DIMENSION ** ** 4 ** ** NORMAL MODES ** ** 1.d0 ** ** FACMASS ** ** 1.d0 ** ** DEBROGLIE CENTROID ** ** 500.d0 ** ** PRINT LEVEL ** ** 1 ** ** &END ** ** ** ****************************************************************************** ****************************************************************************** CALCULATE SOME PROPERTIES LOCAL SPIN DENSITY APPROXIMATION PATH TO THE RESTART FILES: ./ RESTART WITH OLD ORBITALS RESTART WITH OLD DENSITY RESTART WITH OLD OCCUPATION NUMBERS RESTART WITH OLD KPOINTS RESTART WITH OLD ION POSITIONS RESTART WITH OLD VELOCITIES RESTART WITH OLD ACCUMULATORS RESTART WITH OLD ELECTRON THERMOSTAT RESTART WITH OLD ION THERMOSTAT RESTART WITH OLD CELL THERMOSTAT RESTART FROM FILE GEOMETRY RESTART WITH LATEST RESTART FILE RESTART FINITE DIFFERENCE CALCULATION RESTART WITH OLD MD CELL RESTART WITH OLD POTENTIAL RESTART ORBITAL HARDNESS CALCULATION RESTART WITH OLD LINEAR RESPONSE VECTORS RESTART WITH OLD CONSTRAINT VALUES GRAM-SCHMIDT ORTHOGONALIZATION MAXIMUM NUMBER OF STEPS: 10000 STEPS PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS STORE INTERMEDIATE RESULTS EVERY 10001 STEPS NUMBER OF DISTINCT RESTART FILES: 1 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR FICTITIOUS ELECTRON MASS: 400.0000 TIME STEP FOR ELECTRONS: 5.0000 TIME STEP FOR IONS: 5.0000 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 FULL ELECTRONIC GRADIENT IS USED SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS NUMBER OF SPLINE POINTS: 5000 EXCHANGE CORRELATION FUNCTIONALS LDA EXCHANGE: NONE LDA XC THROUGH PADE APPROXIMATION S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) GRADIENT CORRECTED FUNCTIONAL DENSITY THRESHOLD: 1.00000E-06 EXCHANGE ENERGY [revPBE: Y. ZHANG ET AL. PRL 80, 890 (1998)] CORRELATION ENERGY [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] *** DETSP| THE NEW SIZE OF THE PROGRAM IS 64413 kBYTES *** ***************************** ATOMS **************************** NR TYPE X(bohr) Y(bohr) Z(bohr) MBL 1 Fe 1.981786 1.981786 1.981786 3 2 Fe -1.981786 -1.981786 -1.981786 3 3 Fe 7.927143 7.927143 7.927143 3 4 Fe 7.927143 3.963571 3.963571 3 5 Fe 3.963571 7.927143 3.963571 3 6 Fe 3.963571 3.963571 7.927143 3 7 O 4.033901 4.033901 4.033901 3 8 O 4.033901 -0.070329 -0.070329 3 9 O -0.070329 4.033901 -0.070329 3 10 O -0.070329 -0.070329 4.033901 3 11 O -4.033901 -4.033901 -4.033901 3 12 O -4.033901 0.070329 0.070329 3 13 O 0.070329 -4.033901 0.070329 3 14 O 0.070329 0.070329 -4.033901 3 **************************************************************** NUMBER OF STATES: 143 NUMBER OF ELECTRONS: 143.00000 CHARGE: 1.00000 ELECTRON TEMPERATURE(KELVIN): 0.00000 SPIN MULTIPLICITY: DOUBLET NUMBER OF ALPHA STATES: 71 NUMBER OF BETA STATES: 72 ALPHA OCCUPATION 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 BETA OCCUPATION 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 ============================================================ | pseudopotential report: version 7.3.5 date 7-19-2004 | ------------------------------------------------------------ | iron PBE - GGA exchange-corr | | z = 26.00 zv = 16.00 exfact = 5.00000 | | etot =-252.41280 | | index orbital occupation energy | | 1 300 2.00 -7.01 | | 2 310 6.00 -4.52 | | 3 320 6.50 -0.69 | | 4 400 1.00 -0.59 | | 5 410 0.00 -0.28 | | keyps = 3 ifpcor = 0 | | rinner = 1.50 for L= 1 | | rinner = 1.50 for L= 2 | | rinner = 1.50 for L= 3 | | rinner = 1.50 for L= 4 | | rinner = 1.50 for L= 5 | | new generation scheme: | | nbeta = 6 kkbeta = 599 rcloc = 2.0000 | | ibeta l epsilon rcut iptype | | 1 0 -7.01 2.00 2 | | 2 0 -0.59 2.00 2 | | 3 1 -4.52 2.00 2 | | 4 1 -0.28 2.00 2 | | 5 2 -0.69 2.00 2 | | 6 2 0.60 2.00 2 | | npf = 8 ptryc = 10.000 | | lloc = 3 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used koelling-harmon equation | | ************logarithmic mesh************ | ============================================================ ============================================================ | pseudopotential report: version 7.3.5 date 7-19-2004 | ------------------------------------------------------------ | oxygen PBE - GGA exchange-corr | | z = 8.00 zv = 6.00 exfact = 5.00000 | | etot = -31.58339 | | index orbital occupation energy | | 1 200 2.00 -1.76 | | 2 210 4.00 -0.66 | | keyps = 3 ifpcor = 0 | | rinner = 0.80 for L= 1 | | rinner = 0.80 for L= 2 | | rinner = 0.80 for L= 3 | | new generation scheme: | | nbeta = 4 kkbeta = 507 rcloc = 1.0000 | | ibeta l epsilon rcut iptype | | 1 0 -1.76 1.10 2 | | 2 0 -0.20 1.10 2 | | 3 1 -0.80 1.10 2 | | 4 1 0.20 1.10 2 | | npf = 8 ptryc = 10.000 | | lloc = 2 eloc = 0.000 | | ifqopt = 3 nqf = 8 qtryc = 10.000 | | all electron calculation used schroedinger equation | | ************logarithmic mesh************ | ============================================================ **************************************************************** * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL * * Fe 55.8470 1.2000 NO VANDERBILT * * O 15.9994 1.2000 NO VANDERBILT * **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 350 2801 10 62 242 29 1 1 347 2782 9 59 241 28 1 2 347 2790 10 60 242 29 1 3 348 2799 9 60 244 28 1 4 348 2799 10 60 244 29 1 G=0 COMPONENT ON PROCESSOR : 1 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 83632 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 83640 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: TRICLINIC LATTICE CONSTANT(a.u.): 11.21067 CELL DIMENSION: 11.2107 1.0000 1.0000 0.5000 0.5000 0.5000 VOLUME(OMEGA IN BOHR^3): 996.27684 LATTICE VECTOR A1(BOHR): 0.0000 7.9271 7.9271 LATTICE VECTOR A2(BOHR): 7.9271 0.0000 7.9271 LATTICE VECTOR A3(BOHR): 7.9271 7.9271 0.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0631 0.0631 0.0631 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0631 -0.0631 0.0631 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0631 0.0631 -0.0631 REAL SPACE MESH: 48 48 48 WAVEFUNCTION CUTOFF(RYDBERG): 35.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 140.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 1740 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 13971 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 89399 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 89399 kBYTES *** GENERATE ATOMIC BASIS SET Fe SLATER ORBITALS 3S ALPHA= 4.9167 OCCUPATION= 2.00 3P ALPHA= 4.9167 OCCUPATION= 6.00 3D ALPHA= 4.7500 OCCUPATION= 6.00 4S ALPHA= 1.0135 OCCUPATION= 2.00 O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 INITIALIZATION TIME: 37.93 SECONDS ACTIVE FLAGS FOR PROPERTIES RUN: READ EIGENVALUES FROM FILE RESTART PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS MULLIKEN POPULATION ANALYSIS AND MAYER BOND-ORDERS CALCULATE CONDUCTIVITY ================================================================ = UNKNOWN KEYWORDS IN SECTION &PROP = = &SYSTEM = CHARGE = 1 = MULTIPLICITY = 2 = ANGSTROM = CELL = 0.0 = CUTOFF = 35 ================================================================ **************************************************************** * PROPERTY CALCULATIONS * **************************************************************** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RV30| WARNING! NO ACCUMULATOR INFORMATION RV30| WARNING! NO FERMI ENERGY AND EIGENVALUES INFORMATION *** TERMINATING /home/elec/aoa101/tmp/cpmd.x *** Received signal 11 SIGSEGV I am using Vanderbilt usps. Thanks in advance. Any help would be much appreciated. From aoa101 at york.ac.uk Sun Aug 8 15:03:25 2004 From: aoa101 at york.ac.uk (A.Alaka) Date: Sun, 08 Aug 2004 14:03:25 +0100 Subject: [CPMD-list] PROCESSOR GROUPS AND CPMD Message-ID: <4116249D.6090005@york.ac.uk> I am trying a PIMD calculation . I perform a geometry optimisation using the path integrals method. I then try a molecular dynamics run (again with Path integrals) but (I think) the calculation hangs (see below). The calculation gets split into 4 processor groups (Trotter dimension 4) a file called PITEMP is created but I am not sure if it should be taking this much time to print information about the run. My question is this: Is the information concerning the calculation printed on the fly or close to the end of the run? I am using OPENMP parallelisation. Could this be affecting the calculation? Has anyone had this problem before? i.e getting PIMD calculations to wrok on OPENMP machines. Thank you in advance. >>>>>>>>>>>>>>>>>>> PATH-INTEGRAL PARAMETERS <<<<<<<<<<<<<<<<<<< >>>> TROTTER DIMENSION : 4 >>>> USE NORMAL MODE VARIABLES >>>> SCALING FACTOR FACMASS : 1.00000 >>>> MASS DISPARITY FACSTAGE: 1.00000 >>>> PRINT LEVEL : 1 >>>> >>>> PC_GROUP PROCESSORS TROTTER INDICES >>>> 1 0 - 1 1 - 1 >>>> 2 2 - 3 2 - 2 >>>> 3 4 - 5 3 - 3 >>>> 4 6 - 7 4 - 4 >>>> ****************** FINAL MASS SETTINGS IN AMU ****************** PRIMITIVE MASSES TYPE REAL MASS FICTITIOUS MASS Fe 55.8470 55.8470 O 15.9994 15.9994 MODE TRANSFORMED MASSES TYPE REAL MASS FICTITIOUS MASS FOR IP Fe 55.8470 55.8470 1 Fe 446.7760 446.7760 2 Fe 446.7760 446.7760 3 Fe 893.5520 893.5520 4 MODE TRANSFORMED MASSES TYPE REAL MASS FICTITIOUS MASS FOR IP O 15.9994 15.9994 1 O 127.9952 127.9952 2 O 127.9952 127.9952 3 O 255.9904 255.9904 4 FICTITIOUS ELECTRON MASS: 0.2194 **************************************************************** PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES 0 683 5561 20 126 520 71 1 1 684 5549 20 127 519 72 1 G=0 COMPONENT ON PROCESSOR : 1 PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 84795 kBYTES *** OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN NUMBER OF CPUS PER TASK 1 OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 84910 kBYTES *** ************************** SUPERCELL *************************** SYMMETRY: TRICLINIC LATTICE CONSTANT(a.u.): 11.21067 CELL DIMENSION: 11.2107 1.0000 1.0000 0.5000 0.5000 0.5000 VOLUME(OMEGA IN BOHR^3): 996.27684 LATTICE VECTOR A1(BOHR): 0.0000 7.9271 7.9271 LATTICE VECTOR A2(BOHR): 7.9271 0.0000 7.9271 LATTICE VECTOR A3(BOHR): 7.9271 7.9271 0.0000 RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0631 0.0631 0.0631 RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0631 -0.0631 0.0631 RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0631 0.0631 -0.0631 REAL SPACE MESH: 40 40 40 WAVEFUNCTION CUTOFF(RYDBERG): 30.00000 DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 120.00000 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 1367 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 11110 **************************************************************** *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES *** *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES *** *** NOSALLOC| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES *** 90488 90488 90488 90488 90488 90488 GENERATE ATOMIC BASIS SET Fe SLATER ORBITALS 3S ALPHA= 4.9167 OCCUPATION= 2.00 3P ALPHA= 4.9167 OCCUPATION= 6.00 3D ALPHA= 4.7500 OCCUPATION= 6.00 4S ALPHA= 1.0135 OCCUPATION= 2.00 O SLATER ORBITALS 2S ALPHA= 2.2458 OCCUPATION= 2.00 2P ALPHA= 2.2266 OCCUPATION= 4.00 INITIALIZATION TIME: 89.05 SECONDS *** PI_MDPT| THE NEW SIZE OF THE PROGRAM IS 90488 90488 91291 kBYTES *** 90488 NOSEPA| TOTAL # OF ELECTRONIC DEGREES OF FREEDOM: 370370 NOSEPA| USED # OF ELECTRONIC DEGREES OF FREEDOM : 858 **************************************************************** THERMOSTATS: CHANGE IONIC NOSE FREQUENCIES IN PATH INTEGRAL CASE FOR STAGING OR NORMAL MODE PROPAGATOR CHARACTERISTIC FREQUENCY FOR IP=1 : 3000.00 CM**-1 CHARACTERISTIC FREQUENCY FOR IP>1 : 2617.18 CM**-1 **************************************************************** RV30| WARNING! NO WAVEFUNCTION VELOCITIES RESTART INFORMATION READ ON FILE ./RESTART_1.1 DEGREES OF FREEDOM FOR SYSTEM: 42 QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP=1 : 42 QMDOF| NUMBER OF QUANTUM DEGREES OF FREEDOM FOR IP>1 : 42 *** PHFAC| THE NEW SIZE OF THE PROGRAM IS 91291 kBYTES *** 90488 90488 90488 EWALD| SUM IN REAL SPACE OVER 3* 3* 3 CELLS *************************************************************** * CHARACTERISTIC RADII * *************************************************************** SPECIES R OF GYRATION FREE PARTICLE (IN ANGSTROM) 1 Fe 0.02064 0.02690 2 O 0.03385 0.05027 R OF SUSCEPTIBILITY 1 Fe 0.04308 0.03805 2 O 0.07807 0.07109 R OF CORRELATION 1 Fe 0.03657 0.04660 2 O 0.05530 0.08706 *************************************************************** FILE ENERGIES EXISTS, NEW DATA WILL BE APPENDED *** PI_MD| THE NEW SIZE OF THE PROGRAM IS 91357 kBYTES *** From aoa101 at york.ac.uk Sun Aug 8 17:13:09 2004 From: aoa101 at york.ac.uk (A.Alaka) Date: Sun, 08 Aug 2004 16:13:09 +0100 Subject: [CPMD-list] PIMD AND OPENMP Message-ID: <41164305.7020905@york.ac.uk> I think the problem I posted earlier had more to do with not being able to read the occupation and eigenvalues from the restart file. This is a problem I have posted about before. I.e the occupation and eigenvalues being absent from a restart file after a wavefunction optimisation. Has anyone else had this problem? This is all the more surprising because I get the same problem when using (slightly) modified test input files. I've done previous calculations on clusters without this problem. Any ideas? Thanks in advance. From axel.kohlmeyer at theochem.ruhr-uni-bochum.de Sun Aug 8 18:13:09 2004 From: axel.kohlmeyer at theochem.ruhr-uni-bochum.de (Axel Kohlmeyer) Date: Sun, 8 Aug 2004 18:13:09 +0200 (CEST) Subject: [CPMD-list] PCG MINIMIZE and PROPERTIES calculation In-Reply-To: <4114BFD5.7040503@york.ac.uk> Message-ID: On Sat, 7 Aug 2004, A.Alaka wrote: AA> Has anyone had any problems doing a properties calculation after AA> minimizing using the pcg minimize option? I've tried several times but I AA> always get the error message: two remarks: 1) you seem to have forgotten an &END after &PROP. see the 'unknown keywords' part of your output. if you continue to refuse reading your output _completely_ before asking questions, your questions will probably be ignored by more and more people. 2) most of the properties stuff does give wrong results with uspps (there is some stuff missing). you'll almost always need norm-conserving, goedecker or similar pseudopotentials. axel. AA> AA> AA> ****************************************************************************** AA> ** INPUT AA> FILE ** AA> ****************************************************************************** AA> ** AA> &CPMD ** AA> ** AA> PROPERTIES ** AA> ** AA> MIRROR ** AA> ** AA> LSD ** AA> ** RESTART ALL AA> LATEST ** AA> ** AA> &END ** AA> ** AA> ** AA> ** AA> &PROP ** AA> ** PROJECT AA> WAVEFUNCTION ** AA> ** POPULATION ANALYSIS AA> MULLIKEN ** AA> ** LDOS AA> 1 ** AA> ** AA> 1 ** AA> ** AA> CONDUCTIVITY ** AA> ** AA> &END ** AA> ** AA> ** AA> ** AA> &SYSTEM ** AA> ** AA> CHARGE ** AA> ** AA> 1 ** AA> ** AA> MULTIPLICITY ** AA> ** AA> 2 ** AA> ** AA> ANGSTROM ** AA> ** CELL AA> VECTORS ** AA> ** 0.0 4.1948636 4.1948636 4.1948636 0.0 4.1948636 4.1948636 4.1948636 AA> 0.0 ** AA> ** AA> CUTOFF ** AA> ** AA> 35 ** AA> ** AA> &END ** AA> ** AA> ** AA> ** AA> &ATOMS ** AA> ** *fe_ps.uspp BINARY AA> NEWF ** AA> ** LMAX=D AA> LOC=P ** AA> ** AA> 6 ** AA> ** 1.0487159095 1.0487159095 AA> 1.0487159095 ** AA> ** -1.0487159095 -1.0487159095 AA> -1.0487159095 ** AA> ** 4.1948636484 4.1948636484 AA> 4.1948636484 ** AA> ** 4.1948636484 2.0974318242 AA> 2.0974318242 ** AA> ** 2.0974318242 4.1948636484 AA> 2.0974318242 ** AA> ** 2.0974318242 2.0974318242 AA> 4.1948636484 ** AA> ** AA> ** AA> ** *o_ps.uspp BINARY AA> NEWF ** AA> ** LMAX=P AA> LOC=P ** AA> ** AA> 8 ** AA> ** 2.1346484286 2.1346484286 AA> 2.1346484286 ** AA> ** 2.1346484286 -0.0372166056 AA> -0.0372166056 ** AA> ** -0.0372166056 2.1346484286 AA> -0.0372166056 ** AA> ** -0.0372166056 -0.0372166056 AA> 2.1346484286 ** AA> ** -2.1346484286 -2.1346484286 AA> -2.1346484286 ** AA> ** -2.1346484286 0.0372166056 AA> 0.0372166056 ** AA> ** 0.0372166056 -2.1346484286 AA> 0.0372166056 ** AA> ** 0.0372166056 0.0372166056 AA> -2.1346484286 ** AA> ** AA> &END ** AA> ** AA> ** AA> ** AA> &DFT ** AA> ** AA> NEWCODE ** AA> ** GRADIENT CORRECTION REVPBEX AA> REVPBEC ** AA> ** AA> GC-CUTOFF ** AA> ** AA> 1.D-6 ** AA> ** AA> &END ** AA> ** AA> ** AA> ** AA> &PIMD ** AA> ** TROTTER AA> DIMENSION ** AA> ** AA> 4 ** AA> ** NORMAL AA> MODES ** AA> ** AA> 1.d0 ** AA> ** AA> FACMASS ** AA> ** AA> 1.d0 ** AA> ** DEBROGLIE AA> CENTROID ** AA> ** AA> 500.d0 ** AA> ** PRINT AA> LEVEL ** AA> ** AA> 1 ** AA> ** AA> &END ** AA> ** AA> ** AA> ****************************************************************************** AA> ****************************************************************************** AA> AA> CALCULATE SOME PROPERTIES AA> AA> AA> LOCAL SPIN DENSITY APPROXIMATION AA> PATH TO THE RESTART FILES: ./ AA> RESTART WITH OLD ORBITALS AA> RESTART WITH OLD DENSITY AA> RESTART WITH OLD OCCUPATION NUMBERS AA> RESTART WITH OLD KPOINTS AA> RESTART WITH OLD ION POSITIONS AA> RESTART WITH OLD VELOCITIES AA> RESTART WITH OLD ACCUMULATORS AA> RESTART WITH OLD ELECTRON THERMOSTAT AA> RESTART WITH OLD ION THERMOSTAT AA> RESTART WITH OLD CELL THERMOSTAT AA> RESTART FROM FILE GEOMETRY AA> RESTART WITH LATEST RESTART FILE AA> RESTART FINITE DIFFERENCE CALCULATION AA> RESTART WITH OLD MD CELL AA> RESTART WITH OLD POTENTIAL AA> RESTART ORBITAL HARDNESS CALCULATION AA> RESTART WITH OLD LINEAR RESPONSE VECTORS AA> RESTART WITH OLD CONSTRAINT VALUES AA> GRAM-SCHMIDT ORTHOGONALIZATION AA> MAXIMUM NUMBER OF STEPS: 10000 STEPS AA> PRINT INTERMEDIATE RESULTS EVERY 10001 STEPS AA> STORE INTERMEDIATE RESULTS EVERY 10001 STEPS AA> NUMBER OF DISTINCT RESTART FILES: 1 AA> TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR AA> FICTITIOUS ELECTRON MASS: 400.0000 AA> TIME STEP FOR ELECTRONS: 5.0000 AA> TIME STEP FOR IONS: 5.0000 AA> CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION: 1.0000E-05 AA> FULL ELECTRONIC GRADIENT IS USED AA> SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS AA> NUMBER OF SPLINE POINTS: 5000 AA> AA> EXCHANGE CORRELATION FUNCTIONALS AA> LDA EXCHANGE: NONE AA> LDA XC THROUGH PADE APPROXIMATION AA> S.GOEDECKER, J.HUTTER, M.TETER PRB 54 1703 (1996) AA> GRADIENT CORRECTED FUNCTIONAL AA> DENSITY THRESHOLD: 1.00000E-06 AA> EXCHANGE ENERGY [revPBE: Y. ZHANG ET AL. PRL 80, 890 (1998)] AA> CORRELATION ENERGY AA> [PBE: J.P. PERDEW ET AL. PRL 77, 3865 (1996)] AA> AA> *** DETSP| THE NEW SIZE OF THE PROGRAM IS 64413 kBYTES *** AA> AA> ***************************** ATOMS **************************** AA> NR TYPE X(bohr) Y(bohr) Z(bohr) MBL AA> 1 Fe 1.981786 1.981786 1.981786 3 AA> 2 Fe -1.981786 -1.981786 -1.981786 3 AA> 3 Fe 7.927143 7.927143 7.927143 3 AA> 4 Fe 7.927143 3.963571 3.963571 3 AA> 5 Fe 3.963571 7.927143 3.963571 3 AA> 6 Fe 3.963571 3.963571 7.927143 3 AA> 7 O 4.033901 4.033901 4.033901 3 AA> 8 O 4.033901 -0.070329 -0.070329 3 AA> 9 O -0.070329 4.033901 -0.070329 3 AA> 10 O -0.070329 -0.070329 4.033901 3 AA> 11 O -4.033901 -4.033901 -4.033901 3 AA> 12 O -4.033901 0.070329 0.070329 3 AA> 13 O 0.070329 -4.033901 0.070329 3 AA> 14 O 0.070329 0.070329 -4.033901 3 AA> **************************************************************** AA> AA> NUMBER OF STATES: 143 AA> NUMBER OF ELECTRONS: 143.00000 AA> CHARGE: 1.00000 AA> ELECTRON TEMPERATURE(KELVIN): 0.00000 AA> SPIN MULTIPLICITY: DOUBLET AA> NUMBER OF ALPHA STATES: 71 AA> NUMBER OF BETA STATES: 72 AA> ALPHA OCCUPATION AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 AA> BETA OCCUPATION AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> 1.0 1.0 1.0 1.0 1.0 1.0 1.0 AA> AA> ============================================================ AA> | pseudopotential report: version 7.3.5 date 7-19-2004 | AA> ------------------------------------------------------------ AA> | iron PBE - GGA exchange-corr | AA> | z = 26.00 zv = 16.00 exfact = 5.00000 | AA> | etot =-252.41280 | AA> | index orbital occupation energy | AA> | 1 300 2.00 -7.01 | AA> | 2 310 6.00 -4.52 | AA> | 3 320 6.50 -0.69 | AA> | 4 400 1.00 -0.59 | AA> | 5 410 0.00 -0.28 | AA> | keyps = 3 ifpcor = 0 | AA> | rinner = 1.50 for L= 1 | AA> | rinner = 1.50 for L= 2 | AA> | rinner = 1.50 for L= 3 | AA> | rinner = 1.50 for L= 4