Test files -H2O
Sandeep Kumar Reddy
kuma... at gmail.com
Wed Jan 6 06:47:02 UTC 2010
Hello,
Please help a new user of CP2K. I am trying to learn CP2K. When i
try to execute H2O.inp given in tests directory of cp2k, the output file
terminated after reading the contents of the input file. I am using a serial
executable. Following is the input file.
&FORCE_EVAL
METHOD Quickstep
&DFT
&MGRID
CUTOFF 280
&END MGRID
&QS
EPS_DEFAULT 1.0E-12
&END QS
&SCF
SCF_GUESS ATOMIC
EPS_SCF 3.0E-7
MAX_SCF 50
&DIAGONALIZATION
ALGORITHM STANDARD
&END DIAGONALIZATION
&END SCF
&XC
&XC_FUNCTIONAL BLYP
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
O 0.000000 0.000000 -0.065587
H 0.000000 -0.757136 0.520545
H 0.000000 0.757136 0.520545
&END COORD
&KIND H
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q1
&END KIND
&KIND O
BASIS_SET DZVP-GTH-BLYP
POTENTIAL GTH-BLYP-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT H2O
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL MEDIUM
&END GLOBAL
The output file is
----------------------------
SCF PARAMETERS Density guess:
ATOMIC
--------------------------------------------------------
max_scf: 50
max_scf_history: 0
max_diis: 4
--------------------------------------------------------
eps_scf:
3.00E-07
eps_scf_history:
0.00E+00
eps_diis:
1.00E-01
eps_eigval:
1.00E-05
--------------------------------------------------------
level_shift [a.u.]:
0.00
--------------------------------------------------------
Mixing method:
DIRECT_P_MIXING
--------------------------------------------------------
No outer SCF
PW_GRID: Information for grid
number 1
PW_GRID: Cutoff [a.u.]
140.0
PW_GRID: spherical
cutoff: NO
PW_GRID: Bounds 1 -27 26
Points: 54
PW_GRID: Bounds 2 -27 26
Points: 54
PW_GRID: Bounds 3 -27 26
Points: 54
PW_GRID: Volume element (a.u.^3) 0.5357E-02 Volume (a.u.^3)
843.5418
PW_GRID: Grid span
FULLSPACE
PW_GRID: Information for grid
number 2
PW_GRID: Cutoff [a.u.]
46.7
PW_GRID: spherical
cutoff: NO
PW_GRID: Bounds 1 -15 14
Points: 30
PW_GRID: Bounds 2 -15 14
Points: 30
PW_GRID: Bounds 3 -15 14
Points: 30
PW_GRID: Volume element (a.u.^3) 0.3124E-01 Volume (a.u.^3)
843.5418
PW_GRID: Grid span
FULLSPACE
PW_GRID: Information for grid
number 3
PW_GRID: Cutoff [a.u.]
15.6
PW_GRID: spherical
cutoff: NO
PW_GRID: Bounds 1 -9 8
Points: 18
PW_GRID: Bounds 2 -9 8
Points: 18
PW_GRID: Bounds 3 -9 8
Points: 18
PW_GRID: Volume element (a.u.^3) 0.1446 Volume (a.u.^3)
843.5418
PW_GRID: Grid span
FULLSPACE
PW_GRID: Information for grid
number 4
PW_GRID: Cutoff [a.u.]
5.2
PW_GRID: spherical
cutoff: NO
PW_GRID: Bounds 1 -4 4
Points: 9
PW_GRID: Bounds 2 -4 4
Points: 9
PW_GRID: Bounds 3 -4 4
Points: 9
PW_GRID: Volume element (a.u.^3) 1.157 Volume (a.u.^3)
843.5418
PW_GRID: Grid span
FULLSPACE
RS_GRID: Information for grid
number 1
RS_GRID: Bounds 1 -27 26
Points: 54
RS_GRID: Bounds 2 -27 26
Points: 54
RS_GRID: Bounds 3 -27 26
Points: 54
RS_GRID: Information for grid
number 2
RS_GRID: Bounds 1 -15 14
Points: 30
RS_GRID: Bounds 2 -15 14
Points: 30
RS_GRID: Bounds 3 -15 14
Points: 30
RS_GRID: Information for grid
number 3
RS_GRID: Bounds 1 -9 8
Points: 18
RS_GRID: Bounds 2 -9 8
Points: 18
RS_GRID: Bounds 3 -9 8
Points: 18
RS_GRID: Information for grid
number 4
RS_GRID: Bounds 1 -4 4
Points: 9
RS_GRID: Bounds 2 -4 4
Points: 9
RS_GRID: Bounds 3 -4 4
Points: 9
2D_CM| distribution_2d cost model info
2D_CM|
molecular_distribution NO
2D_CM| account for symmetry
YES
2D_CM| cost model BLOCK
SURFACE
2D_MC| Monte Carlo annealing to optimize the distribution_2d
2D_MC| Number of moves
400000
2D_MC| Number of annealing
cycles 10
2D_MC| Number of reduction steps per
cycle 5
2D_MC| Reduction factor per step
0.8000000000
2D_MC| Termination tolerance
0.0200000000
2D_MC| Maximum temperature
0.5000000000
2D_MC| Swap probability
0.9000000000
2D_MC| Number of processor
rows 1
2D_MC| Number of processor
cols 1
2D_MC| Number of
elements 3
2D_MC| What do we minimize SMALLEST
MAXIMUM
2D_MC| Cost of optimal distribution
374
2D_MC| Cost of found distribution
374
2D_MC| Difference in
percent 0
DISTRIBUTION OF THE PARTICLES (ROWS)
Process row Number of particles Number of matrix rows
0 3 -1
Sum 3 -1
DISTRIBUTION OF THE PARTICLES (COLUMNS)
Process col Number of particles Number of matrix columns
0 3 -1
Sum 3 -1
DISTRIBUTION OF THE NEIGHBOR LISTS
Total number of particle pairs: 155
Total number of matrix elements: 9763
Average number of particle pairs: 155
Maximum number of particle pairs: 155
Average number of matrix element: 9763
Maximum number of matrix elements: 9763
DISTRIBUTION OF THE OVERLAP MATRIX
Number of non-zero blocks: 6
Percentage non-zero blocks: 100.00
Average number of blocks per CPU: 6
Maximum number of blocks per CPU: 6
Average number of matrix elements per CPU: 374
Maximum number of matrix elements per CPU: 374
Number of
electrons: 8
Number of occupied
orbitals: 4
Number of molecular
orbitals: 4
Number of orbital
functions: 23
Number of independent orbital
functions: 23
Extrapolation method: initial_guess
Atomic guess: The first density matrix is obtained in terms of atomic
orbitals
and electronic configurations assigned to each atomic kind
Guess for atomic kind: O
Electronic structure
Total number of core electrons
2.00
Total number of valence electrons
6.00
Total number of electrons
8.00
Multiplicity not
specified
S [ 2.00] 2.00
P 4.00
*******************************************************************************
Iteration Convergence Energy
[au]
*******************************************************************************
1 1.66618
-14.807077685535
2 2.18144
-14.856922221361
3 0.941861E-01
-15.651433198989
4 0.311542E-02
-15.652878316096
5 0.129713E-02
-15.652879617314
6 0.810331E-03
-15.652879783588
7 0.223809E-04
-15.652879889876
8 0.143180E-06
-15.652879889960
Energy components [Hartree] Total Energy ::
-15.652879889960
Band Energy ::
-2.992123709411
Kinetic Energy ::
11.832933160969
Core Energy ::
-26.139880136201
XC Energy ::
-3.155492704318
Coulomb Energy ::
13.642492950559
Total Pseudopotential Energy ::
-38.007855496846
Local Pseudopotential Energy ::
-39.320898599300
Nonlocal Pseudopotential Energy ::
1.313043102454
Confinement ::
0.350421996757
Orbital energies State L Occupation Energy[a.u.]
Energy[eV]
1 0 2.000 -0.861204
-23.434552
2 0 0.000 0.744977
20.271849
1 1 4.000 -0.317429
-8.637681
2 1 0.000 0.561513
15.279549
Guess for atomic kind: H
Electronic structure
Total number of core electrons
0.00
Total number of valence electrons
1.00
Total number of electrons
1.00
Multiplicity not
specified
S 1.00
*******************************************************************************
Iteration Convergence Energy
[au]
*******************************************************************************
1 0.316896E-02
-0.422453501026
2 0.328845E-03
-0.422462494147
3 0.113312E-06
-0.422462591984
Energy components [Hartree] Total Energy ::
-0.422462591984
Band Energy ::
-0.193030813655
Kinetic Energy ::
0.475635387250
Core Energy ::
-0.478998252516
XC Energy ::
-0.248263936733
Coulomb Energy ::
0.304799597265
Total Pseudopotential Energy ::
-0.972153085242
Local Pseudopotential Energy ::
-0.972153085242
Nonlocal Pseudopotential Energy ::
0.000000000000
Confinement ::
0.175194454757
Orbital energies State L Occupation Energy[a.u.]
Energy[eV]
1 0 1.000 -0.193031
-5.252636
2 0 0.000 0.807984
21.986353
Re-scaling the density matrix to get the right number of electrons
# Electrons Trace(P) Scaling
factor
8 8.002
1.000
SCF WAVEFUNCTION OPTIMIZATION
Step Update method Time Convergence Total energy
Change
------------------------------------------------------------------------------
Total electronic density (r-space): -7.9999999948
0.0000000052
Total core charge density (r-space): 8.0000000000
0.0000000000
Total charge density (r-space):
0.0000000052
Total charge density (g-space):
0.0000000052
1 P_Mix/Diag. 0.40E+00 0.3 1.96524988 -17.0390500821
-1.70E+01
Total electronic density (r-space): -4.7999999969
3.2000000031
Total core charge density (r-space): 8.0000000000
0.0000000000
Total charge density (r-space):
3.2000000032
Total charge density (g-space):
3.2000000032
2 P_Mix/Diag. 0.40E+00 0.4 1.17914993 -13.5426292836
3.50E+00
Total electronic density (r-space): -2.8799999981
5.1200000019
Total core charge density (r-space): 8.0000000000
0.0000000000
Total charge density (r-space):
5.1200000019
Total charge density (g-space):
5.1200000019
3 P_Mix/Diag. 0.40E+00 0.4 0.70748996 -9.9067192962
3.64E+00
Total electronic density (r-space): -1.7279999989
6.2720000011
Total core charge density (r-space): 8.0000000000
0.0000000000
Total charge density (r-space):
6.2720000011
Total charge density (g-space):
6.2720000011
4 P_Mix/Diag. 0.40E+00 0.4 0.42449397 -7.1955092465
2.71E+00
Total electronic density (r-space): -1.0367999993
6.9632000007
Total core charge density (r-space): 8.0000000000
0.0000000000
Total charge density (r-space):
6.9632000007
Total charge density (g-space):
6.9632000007
5 P_Mix/Diag. 0.40E+00 0.4 0.25469638 -5.3903907002
1.81E+00
Total electronic density (r-space): -0.6220799996
7.3779200004
Total core charge density (r-space): 8.0000000000
0.0000000000
Total charge density (r-space):
7.3779200004
Total charge density (g-space):
7.3779200004
Aborted
Could anyone help me please ?
Thank you,
Regards,
Sandeep kumar reddy
Molecular simulations lab,
JNCASR
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