[CPMD-list] wavefunction optimize and property
A.Alaka
aoa101 at york.ac.uk
Tue Aug 3 23:35:43 CEST 2004
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.
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