[CPMD-list] wavefunction optimize and property
Eduard Schreiner
eduard.schreiner at theochem.ruhr-uni-bochum.de
Wed Aug 4 12:37:44 CEST 2004
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
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