Dear All
I'm running CPMD on IBM, AIX, power 4 ( 54 Nos. of 4-Way SMP nodes and 1 No.
of 32-Way SMP node) for Si256 atoms.
Here I'm attaching my input file for Wave Function optimization. I ran it
with 16 processor (8 X 2), but I didn't achieved the self consistence
criterion for wave function optimization and program stops due to wall clock
time exceeded.
I would like to Restart the calculation from last run. Here I'm giving my
1. Input File for Wave Function Optimization
2. Input File for Restart the Wave Function Optimization.
Please Suggest me If I'm in wrong direction, and any thing is incorrect in
both files 1 & 2 .
-----------------------------------------------------------
1. Input For Wave Function Optimization.
------------------------------------------------------------
&CPMD
BFGS
CENTER MOLECULE ON
OPTIMIZE WAVEFUNCTION
oPTIMIZE GEOMETRY
ORTHOGONALIZATION LOWDIN
rESTART WAVEFUNCTION COORDINATES LATEST
rESTART ALL
kOHN-SHAM ENERGIES
512
CONVERGENCE ORBITALS
1.0D-7
MAXSTEP
1000
SPLINE POINTS
1000
&END
&DFT
NEWCODE
FUNCTIONAL LDA
&END
&SYSTEM
ANGSTROM
SYMMETRY
0
CELL
33.507 1.0 1.0 0 0 0
CUTOFF
17.56
pOISSON SOLVER TUCKERMAN
&END
&ATOMS
*SI.OUT1 KLEIMAN-BYLANDER
LMAX=P LOC=S
256
1.3575 1.3575 9.5025
0.0000 0.0000 10.8600
2.7150 0.0000 13.5750
2.7150 2.7150 10.8600
0.0000 2.7150 13.5750
1.3575 1.3575 14.9325
1.3575 4.0725 12.2175
4.0725 1.3575 12.2175
4.0725 4.0725 14.9325
5.4300 0.0000 10.8600
8.1450 0.0000 13.5750
5.4300 2.7150 13.5750
6.7875 1.3575 14.9325
6.7875 4.0725 12.2175
0.0000 5.4300 10.8600
2.7150 5.4300 13.5750
0.0000 8.1450 13.5750
1.3575 6.7875 14.9325
4.0725 6.7875 12.2175
0.0000 0.0000 16.2900
2.7150 0.0000 19.0050
2.7150 2.7150 16.2900
0.0000 2.7150 19.0050
1.3575 1.3575 20.3625
1.3575 4.0725 17.6475
4.0725 1.3575 17.6475
4.0725 4.0725 20.3625
0.0000 5.4300 16.2900
2.7150 5.4300 19.0050
2.7150 8.1450 16.2900
0.0000 8.1450 19.0050
1.3575 6.7875 20.3625
1.3575 9.5025 17.6475
4.0725 6.7875 17.6475
4.0725 9.5025 20.3625
5.4300 0.0000 16.2900
8.1450 0.0000 19.0050
8.1450 2.7150 16.2900
5.4300 2.7150 19.0050
6.7875 1.3575 20.3625
6.7875 4.0725 17.6475
9.5025 1.3575 17.6475
9.5025 4.0725 20.3625
6.7875 6.7875 14.9325
5.4300 5.4300 16.2900
8.1450 5.4300 19.0050
5.4300 8.1450 19.0050
6.7875 6.7875 20.3625
0.0000 0.0000 21.7200
2.7150 0.0000 24.4350
2.7150 2.7150 21.7200
0.0000 2.7150 24.4350
1.3575 1.3575 25.7925
1.3575 4.0725 23.0775
4.0725 1.3575 23.0775
4.0725 4.0725 25.7925
5.4300 0.0000 21.7200
8.1450 0.0000 24.4350
8.1450 2.7150 21.7200
5.4300 2.7150 24.4350
6.7875 1.3575 25.7925
6.7875 4.0725 23.0775
9.5025 1.3575 23.0775
0.0000 5.4300 21.7200
2.7150 5.4300 24.4350
2.7150 8.1450 21.7200
0.0000 8.1450 24.4350
1.3575 6.7875 25.7925
1.3575 9.5025 23.0775
4.0725 6.7875 23.0775
0.0000 0.0000 27.1500
2.7150 2.7150 27.1500
1.3575 4.0725 28.5075
4.0725 1.3575 28.5075
0.0000 5.4300 27.1500
5.4300 0.0000 27.1500
5.4300 5.4300 21.7200
1.3575 -4.0725 9.5025
4.0725 -1.3575 9.5025
0.0000 -8.1450 13.5750
1.3575 -9.5025 14.9325
1.3575 -6.7875 12.2175
4.0725 -6.7875 14.9325
0.0000 -5.4300 10.8600
2.7150 -5.4300 13.5750
2.7150 -2.7150 10.8600
0.0000 -2.7150 13.5750
1.3575 -4.0725 14.9325
1.3575 -1.3575 12.2175
4.0725 -4.0725 12.2175
4.0725 -1.3575 14.9325
2.7150 -8.1450 16.2900
0.0000 -8.1450 19.0050
1.3575 -9.5025 20.3625
1.3575 -6.7875 17.6475
4.0725 -9.5025 17.6475
4.0725 -6.7875 20.3625
0.0000 -5.4300 16.2900
2.7150 -5.4300 19.0050
2.7150 -2.7150 16.2900
0.0000 -2.7150 19.0050
1.3575 -4.0725 20.3625
1.3575 -1.3575 17.6475
4.0725 -4.0725 17.6475
4.0725 -1.3575 20.3625
5.4300 -8.1450 19.0050
6.7875 -6.7875 17.6475
5.4300 -2.7150 13.5750
6.7875 -4.0725 14.9325
6.7875 -1.3575 12.2175
9.5025 -1.3575 14.9325
5.4300 -5.4300 16.2900
8.1450 -5.4300 19.0050
8.1450 -2.7150 16.2900
5.4300 -2.7150 19.0050
6.7875 -4.0725 20.3625
6.7875 -1.3575 17.6475
9.5025 -4.0725 17.6475
9.5025 -1.3575 20.3625
2.7150 -8.1450 21.7200
0.0000 -8.1450 24.4350
1.3575 -6.7875 23.0775
4.0725 -6.7875 25.7925
6.7875 -6.7875 23.0775
0.0000 -5.4300 21.7200
2.7150 -5.4300 24.4350
2.7150 -2.7150 21.7200
0.0000 -2.7150 24.4350
1.3575 -4.0725 25.7925
1.3575 -1.3575 23.0775
4.0725 -4.0725 23.0775
4.0725 -1.3575 25.7925
0.0000 -5.4300 27.1500
2.7150 -2.7150 27.1500
1.3575 -1.3575 28.5075
5.4300 -5.4300 21.7200
8.1450 -2.7150 21.7200
5.4300 -2.7150 24.4350
6.7875 -4.0725 25.7925
6.7875 -1.3575 23.0775
-4.0725 1.3575 9.5025
-1.3575 4.0725 9.5025
-8.1450 0.0000 13.5750
-9.5025 1.3575 14.9325
-6.7875 1.3575 12.2175
-6.7875 4.0725 14.9325
-5.4300 0.0000 10.8600
-2.7150 0.0000 13.5750
-2.7150 2.7150 10.8600
-5.4300 2.7150 13.5750
-4.0725 1.3575 14.9325
-4.0725 4.0725 12.2175
-1.3575 1.3575 12.2175
-1.3575 4.0725 14.9325
-8.1450 0.0000 19.0050
-8.1450 2.7150 16.2900
-9.5025 1.3575 20.3625
-9.5025 4.0725 17.6475
-6.7875 1.3575 17.6475
-6.7875 4.0725 20.3625
-8.1450 5.4300 19.0050
-6.7875 6.7875 17.6475
-5.4300 0.0000 16.2900
-2.7150 0.0000 19.0050
-2.7150 2.7150 16.2900
-5.4300 2.7150 19.0050
-4.0725 1.3575 20.3625
-4.0725 4.0725 17.6475
-1.3575 1.3575 17.6475
-1.3575 4.0725 20.3625
-2.7150 5.4300 13.5750
-4.0725 6.7875 14.9325
-1.3575 6.7875 12.2175
-1.3575 9.5025 14.9325
-5.4300 5.4300 16.2900
-2.7150 5.4300 19.0050
-2.7150 8.1450 16.2900
-5.4300 8.1450 19.0050
-4.0725 6.7875 20.3625
-4.0725 9.5025 17.6475
-1.3575 6.7875 17.6475
-1.3575 9.5025 20.3625
-8.1450 0.0000 24.4350
-8.1450 2.7150 21.7200
-6.7875 1.3575 23.0775
-6.7875 4.0725 25.7925
-5.4300 0.0000 21.7200
-2.7150 0.0000 24.4350
-2.7150 2.7150 21.7200
-5.4300 2.7150 24.4350
-4.0725 1.3575 25.7925
-4.0725 4.0725 23.0775
-1.3575 1.3575 23.0775
-1.3575 4.0725 25.7925
-6.7875 6.7875 23.0775
-5.4300 0.0000 27.1500
-2.7150 2.7150 27.1500
-1.3575 1.3575 28.5075
-5.4300 5.4300 21.7200
-2.7150 5.4300 24.4350
-2.7150 8.1450 21.7200
-4.0725 6.7875 25.7925
-1.3575 6.7875 23.0775
-1.3575 -1.3575 9.5025
-6.7875 -6.7875 14.9325
-4.0725 -6.7875 12.2175
-1.3575 -6.7875 14.9325
-6.7875 -4.0725 12.2175
-6.7875 -1.3575 14.9325
-6.7875 -6.7875 20.3625
-8.1450 -5.4300 19.0050
-8.1450 -2.7150 16.2900
-9.5025 -4.0725 20.3625
-9.5025 -1.3575 17.6475
-6.7875 -4.0725 17.6475
-6.7875 -1.3575 20.3625
-2.7150 -8.1450 16.2900
-5.4300 -8.1450 19.0050
-4.0725 -9.5025 20.3625
-4.0725 -6.7875 17.6475
-1.3575 -9.5025 17.6475
-1.3575 -6.7875 20.3625
-2.7150 -5.4300 13.5750
-2.7150 -2.7150 10.8600
-5.4300 -2.7150 13.5750
-4.0725 -4.0725 14.9325
-4.0725 -1.3575 12.2175
-1.3575 -4.0725 12.2175
-1.3575 -1.3575 14.9325
-5.4300 -5.4300 16.2900
-2.7150 -5.4300 19.0050
-2.7150 -2.7150 16.2900
-5.4300 -2.7150 19.0050
-4.0725 -4.0725 20.3625
-4.0725 -1.3575 17.6475
-1.3575 -4.0725 17.6475
-1.3575 -1.3575 20.3625
-2.7150 -8.1450 21.7200
-4.0725 -6.7875 23.0775
-1.3575 -9.5025 23.0775
-1.3575 -6.7875 25.7925
-8.1450 -2.7150 21.7200
-9.5025 -1.3575 23.0775
-6.7875 -4.0725 23.0775
-6.7875 -1.3575 25.7925
-5.4300 -5.4300 21.7200
-2.7150 -5.4300 24.4350
-2.7150 -2.7150 21.7200
-5.4300 -2.7150 24.4350
-4.0725 -4.0725 25.7925
-4.0725 -1.3575 23.0775
-1.3575 -4.0725 23.0775
-1.3575 -1.3575 25.7925
-2.7150 -2.7150 27.1500
-4.0725 -1.3575 28.5075
-1.3575 -4.0725 28.5075
&END
-------------------------------------------------------------------------------------------------------------------
2. Input For Restarting the optimization of Wave Functions From Previous Run
-------------------------------------------------------------------------------------------------------------------
&CPMD
BFGS
CENTER MOLECULE ON
OPTIMIZE WAVEFUNCTION
oPTIMIZE GEOMETRY
ORTHOGONALIZATION LOWDIN
RESTART WAVEFUNCTION COORDINATES
rESTART ALL
kOHN-SHAM ENERGIES
512
CONVERGENCE ORBITALS
1.0D-7
MAXSTEP
1000
SPLINE POINTS
1000
&END
.......
......
......
Rest part is same as above file 1.
and For Restarting Geometry optimization in &CPMD ...& END section
&CPMD
BFGS
CENTER MOLECULE ON
oPTIMIZE WAVEFUNCTION
OPTIMIZE GEOMETRY
ORTHOGONALIZATION LOWDIN
RESTART WAVEFUNCTION COORDINATES HESSIAN LATEST
rESTART ALL
kOHN-SHAM ENERGIES
512
CONVERGENCE ORBITALS
1.0D-7
MAXSTEP
1000
SPLINE POINTS
1000
&END
Please give your suggestion if I'm going in wrong direction
With Regards.
SHASHIDHAR . G
Project Intern,
Centre for Development of Advanced Computing(CDAC)-Pune,
Pune-411 007. INDIA.
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