[CPMD-list] PCG MINIMIZE and PROPERTIES calculation
Axel Kohlmeyer
axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Sun Aug 8 18:13:09 CEST 2004
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 |
AA> | rinner = 1.50 for L= 5 |
AA> | new generation scheme: |
AA> | nbeta = 6 kkbeta = 599 rcloc = 2.0000 |
AA> | ibeta l epsilon rcut iptype |
AA> | 1 0 -7.01 2.00 2 |
AA> | 2 0 -0.59 2.00 2 |
AA> | 3 1 -4.52 2.00 2 |
AA> | 4 1 -0.28 2.00 2 |
AA> | 5 2 -0.69 2.00 2 |
AA> | 6 2 0.60 2.00 2 |
AA> | npf = 8 ptryc = 10.000 |
AA> | lloc = 3 eloc = 0.000 |
AA> | ifqopt = 3 nqf = 8 qtryc = 10.000 |
AA> | all electron calculation used koelling-harmon equation |
AA> | ************logarithmic mesh************ |
AA> ============================================================
AA>
AA> ============================================================
AA> | pseudopotential report: version 7.3.5 date 7-19-2004 |
AA> ------------------------------------------------------------
AA> | oxygen PBE - GGA exchange-corr |
AA> | z = 8.00 zv = 6.00 exfact = 5.00000 |
AA> | etot = -31.58339 |
AA> | index orbital occupation energy |
AA> | 1 200 2.00 -1.76 |
AA> | 2 210 4.00 -0.66 |
AA> | keyps = 3 ifpcor = 0 |
AA> | rinner = 0.80 for L= 1 |
AA> | rinner = 0.80 for L= 2 |
AA> | rinner = 0.80 for L= 3 |
AA> | new generation scheme: |
AA> | nbeta = 4 kkbeta = 507 rcloc = 1.0000 |
AA> | ibeta l epsilon rcut iptype |
AA> | 1 0 -1.76 1.10 2 |
AA> | 2 0 -0.20 1.10 2 |
AA> | 3 1 -0.80 1.10 2 |
AA> | 4 1 0.20 1.10 2 |
AA> | npf = 8 ptryc = 10.000 |
AA> | lloc = 2 eloc = 0.000 |
AA> | ifqopt = 3 nqf = 8 qtryc = 10.000 |
AA> | all electron calculation used schroedinger equation |
AA> | ************logarithmic mesh************ |
AA> ============================================================
AA>
AA> ****************************************************************
AA> * ATOM MASS RAGGIO NLCC PSEUDOPOTENTIAL *
AA> * Fe 55.8470 1.2000 NO VANDERBILT *
AA> * O 15.9994 1.2000 NO VANDERBILT *
AA> ****************************************************************
AA>
AA>
AA> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
AA> NCPU NGW NHG PLANES GXRAYS HXRAYS ORBITALS Z-PLANES
AA> 0 350 2801 10 62 242 29 1
AA> 1 347 2782 9 59 241 28 1
AA> 2 347 2790 10 60 242 29 1
AA> 3 348 2799 9 60 244 28 1
AA> 4 348 2799 10 60 244 29 1
AA> G=0 COMPONENT ON PROCESSOR : 1
AA> PARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARAPARA
AA>
AA> *** LOADPA| THE NEW SIZE OF THE PROGRAM IS 83632 kBYTES ***
AA>
AA> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
AA> NUMBER OF CPUS PER TASK 1
AA> OPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPENMPOPEN
AA>
AA> *** RGGEN| THE NEW SIZE OF THE PROGRAM IS 83640 kBYTES ***
AA>
AA> ************************** SUPERCELL ***************************
AA> SYMMETRY: TRICLINIC
AA> LATTICE CONSTANT(a.u.): 11.21067
AA> CELL DIMENSION: 11.2107 1.0000 1.0000 0.5000 0.5000 0.5000
AA> VOLUME(OMEGA IN BOHR^3): 996.27684
AA> LATTICE VECTOR A1(BOHR): 0.0000 7.9271 7.9271
AA> LATTICE VECTOR A2(BOHR): 7.9271 0.0000 7.9271
AA> LATTICE VECTOR A3(BOHR): 7.9271 7.9271 0.0000
AA> RECIP. LAT. VEC. B1(2Pi/BOHR): -0.0631 0.0631 0.0631
AA> RECIP. LAT. VEC. B2(2Pi/BOHR): 0.0631 -0.0631 0.0631
AA> RECIP. LAT. VEC. B3(2Pi/BOHR): 0.0631 0.0631 -0.0631
AA> REAL SPACE MESH: 48 48 48
AA> WAVEFUNCTION CUTOFF(RYDBERG): 35.00000
AA> DENSITY CUTOFF(RYDBERG): (DUAL= 4.00) 140.00000
AA> NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF: 1740
AA> NUMBER OF PLANE WAVES FOR DENSITY CUTOFF: 13971
AA> ****************************************************************
AA>
AA> *** RINFORCE| THE NEW SIZE OF THE PROGRAM IS 89399 kBYTES ***
AA> *** FFTPRP| THE NEW SIZE OF THE PROGRAM IS 89399 kBYTES ***
AA>
AA> GENERATE ATOMIC BASIS SET
AA> Fe SLATER ORBITALS
AA> 3S ALPHA= 4.9167 OCCUPATION= 2.00
AA> 3P ALPHA= 4.9167 OCCUPATION= 6.00
AA> 3D ALPHA= 4.7500 OCCUPATION= 6.00
AA> 4S ALPHA= 1.0135 OCCUPATION= 2.00
AA> O SLATER ORBITALS
AA> 2S ALPHA= 2.2458 OCCUPATION= 2.00
AA> 2P ALPHA= 2.2266 OCCUPATION= 4.00
AA>
AA>
AA> INITIALIZATION TIME: 37.93 SECONDS
AA>
AA>
AA> ACTIVE FLAGS FOR PROPERTIES RUN:
AA>
AA> READ EIGENVALUES FROM FILE RESTART
AA> PROJECT WAVEFUNCTIONS ON ATOMIC PSEUDO-WAVEFUNCTIONS
AA> MULLIKEN POPULATION ANALYSIS AND MAYER BOND-ORDERS
AA> CALCULATE CONDUCTIVITY
AA>
AA>
AA> ================================================================
AA> = UNKNOWN KEYWORDS IN SECTION &PROP =
AA> = &SYSTEM
AA> = CHARGE
AA> = 1
AA> = MULTIPLICITY
AA> = 2
AA> = ANGSTROM
AA> = CELL
AA> = 0.0
AA> = CUTOFF
AA> = 35
AA> ================================================================
AA>
AA>
AA> ****************************************************************
AA> * PROPERTY CALCULATIONS *
AA> ****************************************************************
AA>
AA> RV30| WARNING! NO WAVEFUNCTION VELOCITIES
AA> RV30| WARNING! NO ACCUMULATOR INFORMATION
AA> RV30| WARNING! NO FERMI ENERGY AND EIGENVALUES INFORMATION
AA>
AA> *** TERMINATING /home/elec/aoa101/tmp/cpmd.x
AA> *** Received signal 11 SIGSEGV
AA>
AA> I am using Vanderbilt usps. Thanks in advance. Any help would be much
AA> appreciated.
AA>
AA>
AA>
AA> _______________________________________________
AA> CPMD-list mailing list
AA> CPMD-list at cpmd.org
AA> http://cpmd.org/mailman/listinfo/cpmd-list
AA>
AA>
--
=======================================================================
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/
=======================================================================
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