[CPMD-list] PCG MINIMIZE and PROPERTIES calculation
A.Alaka
aoa101 at york.ac.uk
Sat Aug 7 13:41:09 CEST 2004
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.
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