vdw and scf convergence
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Jun
Jan 18, 2012, 10:03:44 PM1/18/12
to cp2k
Hi all,
I am running a MD simulation with PBE+D2. I found that the scf
convergence is noticeably slower than the one without vdw correction,
i.e. on average 5-6 times more scf steps. I suspect it might be
because the usual extrapolation method doesn't work so well for the
vdw correction. Does anyone see things similar, or just I miss
something?
Thanks,
Jun
I am running a MD simulation with PBE+D2. I found that the scf
convergence is noticeably slower than the one without vdw correction,
i.e. on average 5-6 times more scf steps. I suspect it might be
because the usual extrapolation method doesn't work so well for the
vdw correction. Does anyone see things similar, or just I miss
something?
Thanks,
Jun
Matt W
Jan 19, 2012, 10:07:35 AM1/19/12
to cp...@googlegroups.com
Don't think this should be an issue. Are you sure the geometry is OK with the new functional?
Matt
Jun
Jan 20, 2012, 1:58:26 AM1/20/12
to cp2k
Thanks for the reply, Matt.
As far as I understand, the correction for the D2 potential is
independent of the charge density. I feel for the same geometry both
PBE and PBE+D2 converge to the same charge density (I could be wrong).
Thus, the density for a given geometry can be readily converged with
standard PBE functional, should be equally easy to converge with PBE
+D2. What the D2 vdw correction affects is only the total energy and
therefore the force. My guess is the extrapolation method somehow
doesn't take into account the vdw force.
Cheers,
Jun
As far as I understand, the correction for the D2 potential is
independent of the charge density. I feel for the same geometry both
PBE and PBE+D2 converge to the same charge density (I could be wrong).
Thus, the density for a given geometry can be readily converged with
standard PBE functional, should be equally easy to converge with PBE
+D2. What the D2 vdw correction affects is only the total energy and
therefore the force. My guess is the extrapolation method somehow
doesn't take into account the vdw force.
Cheers,
Jun
Jun
Jan 20, 2012, 2:03:06 AM1/20/12
to cp2k
I attach my input as follows. You can switch on and off the vdw
potential in order to see the difference in scf convergence.
Jun
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./GTH_POTENTIALS
&MGRID
CUTOFF 280
# NGRIDS 5
&END MGRID
&QS
EPS_DEFAULT 1.0E-13
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 2
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 3.0E-7
MAX_SCF 50
&OUTER_SCF
EPS_SCF 6.0E-7
MAX_SCF 5
&END
&OT
MINIMIZER diis
PRECONDITIONER FULL_SINGLE_INVERSE
ENERGY_GAP 0.1
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
# &vdW_POTENTIAL
# DISPERSION_FUNCTIONAL PAIR_POTENTIAL
# &PAIR_POTENTIAL
# TYPE DFTD2
# R_CUTOFF 15.0
# REFERENCE_FUNCTIONAL PBE
## VERBOSE_OUTPUT T
## SCALING 1.0
# &END PAIR_POTENTIAL
# &END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 14.760 14.760 42.200
ALPHA_BETA_GAMMA 90.00 90.00 60.00
&END CELL
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H 16.453 4.962 22.375
H 14.783 4.378 22.203
C 17.454 9.103 12.767
C 18.740 9.307 13.492
N 16.396 8.719 12.287
H 19.107 8.377 13.934
H 19.506 9.691 12.811
H 18.685 10.034 14.308
C 12.629 11.260 15.459
C 13.758 11.854 14.689
N 11.769 10.581 15.999
H 13.411 12.335 13.790
H 14.299 12.578 15.321
H 14.541 11.124 14.446
C 13.703 2.947 14.639
C 13.803 2.218 15.948
N 13.533 3.540 13.586
H 14.004 1.138 15.818
H 14.641 2.620 16.528
H 12.853 2.387 16.470
C 17.323 10.269 21.684
C 17.528 9.205 22.604
N 17.196 11.126 20.821
H 16.642 8.884 23.119
H 17.804 8.331 22.011
H 18.338 9.447 23.303
C 15.622 12.778 23.572
C 16.051 12.983 24.989
N 15.214 12.976 22.438
H 15.245 12.716 25.692
H 16.963 12.395 25.228
H 16.255 14.060 25.144
C 17.663 8.493 30.466
C 16.699 9.264 29.631
N 18.531 7.933 31.111
H 16.572 8.708 28.678
H 15.700 9.388 30.084
H 17.088 10.277 29.492
C 20.596 12.665 18.982
C 21.049 12.503 20.388
N 20.390 12.919 17.800
H 21.276 13.482 20.810
H 20.364 11.885 21.002
H 21.992 11.919 20.399
C 2.175 4.727 16.215
C 3.021 4.438 15.010
N 1.590 5.020 17.230
H 2.630 5.024 14.163
H 4.057 4.616 15.284
H 2.930 3.364 14.754
&END COORD
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND F
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q7
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT test
RUN_TYPE MD
PRINT_LEVEL medium
WALLTIME 43000
&END GLOBAL
&MOTION
&GEO_OPT
TYPE minimization
OPTIMIZER BFGS
MAX_ITER 200
&END GEO_OPT
&CONSTRAINT
&FIXED_ATOMS
LIST 1..288
&END FIXED_ATOMS
&END CONSTRAINT
&MD
&THERMOSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000.
MTS 2
&END NOSE
&END THERMOSTAT
ENSEMBLE NVE
STEPS 2000000
TIMESTEP 0.5
TEMPERATURE 300.0
TEMP_TOL 50
&END MD
&PRINT
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES
&EACH
MD 1
&END EACH
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART_HISTORY
&EACH
MD 1000
&END EACH
&END RESTART_HISTORY
&RESTART
BACKUP_COPIES 3
&EACH
MD 1
&END EACH
&END RESTART
# &STRESS
# &END STRESS
&END PRINT
&END MOTION
potential in order to see the difference in scf convergence.
Jun
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ./BASIS_MOLOPT
POTENTIAL_FILE_NAME ./GTH_POTENTIALS
&MGRID
CUTOFF 280
# NGRIDS 5
&END MGRID
&QS
EPS_DEFAULT 1.0E-13
EXTRAPOLATION ASPC
EXTRAPOLATION_ORDER 2
&END QS
&SCF
SCF_GUESS RESTART
EPS_SCF 3.0E-7
MAX_SCF 50
&OUTER_SCF
EPS_SCF 6.0E-7
MAX_SCF 5
&END
&OT
MINIMIZER diis
PRECONDITIONER FULL_SINGLE_INVERSE
ENERGY_GAP 0.1
&END
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
# &vdW_POTENTIAL
# DISPERSION_FUNCTIONAL PAIR_POTENTIAL
# &PAIR_POTENTIAL
# TYPE DFTD2
# R_CUTOFF 15.0
# REFERENCE_FUNCTIONAL PBE
## VERBOSE_OUTPUT T
## SCALING 1.0
# &END PAIR_POTENTIAL
# &END vdW_POTENTIAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC [angstrom] 14.760 14.760 42.200
ALPHA_BETA_GAMMA 90.00 90.00 60.00
&END CELL
&COORD
C 0.497 0.560 -0.000
C 1.727 2.690 -0.000
C 2.957 4.820 0.000
C 4.187 6.951 0.000
C 5.417 9.081 0.000
C 6.647 11.212 0.000
C 2.957 0.560 -0.000
C 4.187 2.690 -0.000
C 5.417 4.820 0.000
C 6.647 6.951 0.000
C 7.877 9.081 0.000
C 9.107 11.212 0.000
C 5.417 0.560 0.000
C 6.647 2.690 0.000
C 7.877 4.820 0.000
C 9.107 6.951 0.000
C 10.337 9.081 0.000
C 11.567 11.212 0.000
C 7.877 0.560 0.000
C 9.107 2.690 0.000
C 10.337 4.820 0.000
C 11.567 6.951 0.000
C 12.797 9.081 0.000
C 14.027 11.212 0.000
C 10.337 0.560 -0.000
C 11.567 2.690 0.000
C 12.797 4.820 0.000
C 14.027 6.951 0.000
C 15.257 9.081 0.000
C 16.487 11.212 0.000
C 12.797 0.560 0.000
C 14.027 2.690 0.000
C 15.257 4.820 0.000
C 16.487 6.951 0.000
C 17.717 9.081 0.000
C 18.947 11.212 0.000
C 0.497 0.560 6.800
C 1.727 2.690 6.800
C 2.957 4.820 6.800
C 4.187 6.951 6.800
C 5.417 9.081 6.800
C 6.647 11.212 6.800
C 2.957 0.560 6.800
C 4.187 2.690 6.800
C 5.417 4.820 6.800
C 6.647 6.951 6.800
C 7.877 9.081 6.800
C 9.107 11.212 6.800
C 5.417 0.560 6.800
C 6.647 2.690 6.800
C 7.877 4.820 6.800
C 9.107 6.951 6.800
C 10.337 9.081 6.800
C 11.567 11.212 6.800
C 7.877 0.560 6.800
C 9.107 2.690 6.800
C 10.337 4.820 6.800
C 11.567 6.951 6.800
C 12.797 9.081 6.800
C 14.027 11.212 6.800
C 10.337 0.560 6.800
C 11.567 2.690 6.800
C 12.797 4.820 6.800
C 14.027 6.951 6.800
C 15.257 9.081 6.800
C 16.487 11.212 6.800
C 12.797 0.560 6.800
C 14.027 2.690 6.800
C 15.257 4.820 6.800
C 16.487 6.951 6.800
C 17.717 9.081 6.800
C 18.947 11.212 6.800
C 0.497 0.560 3.400
C 1.727 2.690 3.400
C 2.957 4.820 3.400
C 4.187 6.951 3.400
C 5.417 9.081 3.400
C 6.647 11.212 3.400
C 2.957 0.560 3.400
C 4.187 2.690 3.400
C 5.417 4.820 3.400
C 6.647 6.951 3.400
C 7.877 9.081 3.400
C 9.107 11.212 3.400
C 5.417 0.560 3.400
C 6.647 2.690 3.400
C 7.877 4.820 3.400
C 9.107 6.951 3.400
C 10.337 9.081 3.400
C 11.567 11.212 3.400
C 7.877 0.560 3.400
C 9.107 2.690 3.400
C 10.337 4.820 3.400
C 11.567 6.951 3.400
C 12.797 9.081 3.400
C 14.027 11.212 3.400
C 10.337 0.560 3.400
C 11.567 2.690 3.400
C 12.797 4.820 3.400
C 14.027 6.951 3.400
C 15.257 9.081 3.400
C 16.487 11.212 3.400
C 12.797 0.560 3.400
C 14.027 2.690 3.400
C 15.257 4.820 3.400
C 16.487 6.951 3.400
C 17.717 9.081 3.400
C 18.947 11.212 3.400
C 0.497 0.560 10.200
C 1.727 2.690 10.200
C 2.957 4.820 10.200
C 4.187 6.951 10.200
C 5.417 9.081 10.200
C 6.647 11.212 10.200
C 2.957 0.560 10.200
C 4.187 2.690 10.200
C 5.417 4.820 10.200
C 6.647 6.951 10.200
C 7.877 9.081 10.200
C 9.107 11.212 10.200
C 5.417 0.560 10.200
C 6.647 2.690 10.200
C 7.877 4.820 10.200
C 9.107 6.951 10.200
C 10.337 9.081 10.200
C 11.567 11.212 10.200
C 7.877 0.560 10.200
C 9.107 2.690 10.200
C 10.337 4.820 10.200
C 11.567 6.951 10.200
C 12.797 9.081 10.200
C 14.027 11.212 10.200
C 10.337 0.560 10.200
C 11.567 2.690 10.200
C 12.797 4.820 10.200
C 14.027 6.951 10.200
C 15.257 9.081 10.200
C 16.487 11.212 10.200
C 12.797 0.560 10.200
C 14.027 2.690 10.200
C 15.257 4.820 10.200
C 16.487 6.951 10.200
C 17.717 9.081 10.200
C 18.947 11.212 10.200
C 2.957 1.980 -0.000
C 4.187 4.110 0.000
C 5.417 6.241 0.000
C 6.647 8.371 0.000
C 7.877 10.502 0.000
C 9.107 12.632 -0.000
C 5.417 1.980 0.000
C 6.647 4.110 0.000
C 7.877 6.241 0.000
C 9.107 8.371 0.000
C 10.337 10.502 0.000
C 11.567 12.632 -0.000
C 7.877 1.980 0.000
C 9.107 4.110 0.000
C 10.337 6.241 0.000
C 11.567 8.371 0.000
C 12.797 10.502 0.000
C 14.027 12.632 0.000
C 10.337 1.980 -0.000
C 11.567 4.110 0.000
C 12.797 6.241 0.000
C 14.027 8.371 0.000
C 15.257 10.502 0.000
C 16.487 12.632 0.000
C 12.797 1.980 0.000
C 14.027 4.110 0.000
C 15.257 6.241 0.000
C 16.487 8.371 0.000
C 17.717 10.502 0.000
C 18.947 12.632 0.000
C 15.257 1.980 0.000
C 16.487 4.110 0.000
C 17.717 6.241 0.000
C 18.947 8.371 0.000
C 20.177 10.502 0.000
C 21.407 12.632 0.000
C 2.957 1.980 6.800
C 4.187 4.110 6.800
C 5.417 6.241 6.800
C 6.647 8.371 6.800
C 7.877 10.502 6.800
C 9.107 12.632 6.800
C 5.417 1.980 6.800
C 6.647 4.110 6.800
C 7.877 6.241 6.800
C 9.107 8.371 6.800
C 10.337 10.502 6.800
C 11.567 12.632 6.800
C 7.877 1.980 6.800
C 9.107 4.110 6.800
C 10.337 6.241 6.800
C 11.567 8.371 6.800
C 12.797 10.502 6.800
C 14.027 12.632 6.800
C 10.337 1.980 6.800
C 11.567 4.110 6.800
C 12.797 6.241 6.800
C 14.027 8.371 6.800
C 15.257 10.502 6.800
C 16.487 12.632 6.800
C 12.797 1.980 6.800
C 14.027 4.110 6.800
C 15.257 6.241 6.800
C 16.487 8.371 6.800
C 17.717 10.502 6.800
C 18.947 12.632 6.800
C 15.257 1.980 6.800
C 16.487 4.110 6.800
C 17.717 6.241 6.800
C 18.947 8.371 6.800
C 20.177 10.502 6.800
C 21.407 12.632 6.800
C 1.727 1.270 3.400
C 2.957 3.400 3.400
C 4.187 5.531 3.400
C 5.417 7.661 3.400
C 6.647 9.791 3.400
C 7.877 11.922 3.400
C 4.187 1.270 3.400
C 5.417 3.400 3.400
C 6.647 5.531 3.400
C 7.877 7.661 3.400
C 9.107 9.791 3.400
C 10.337 11.922 3.400
C 6.647 1.270 3.400
C 7.877 3.400 3.400
C 9.107 5.531 3.400
C 10.337 7.661 3.400
C 11.567 9.791 3.400
C 12.797 11.922 3.400
C 9.107 1.270 3.400
C 10.337 3.400 3.400
C 11.567 5.531 3.400
C 12.797 7.661 3.400
C 14.027 9.791 3.400
C 15.257 11.922 3.400
C 11.567 1.270 3.400
C 12.797 3.400 3.400
C 14.027 5.531 3.400
C 15.257 7.661 3.400
C 16.487 9.791 3.400
C 17.717 11.922 3.400
C 14.027 1.270 3.400
C 15.257 3.400 3.400
C 16.487 5.531 3.400
C 17.717 7.661 3.400
C 18.947 9.791 3.400
C 20.177 11.922 3.400
C 1.727 1.270 10.200
C 2.957 3.400 10.200
C 4.187 5.531 10.200
C 5.417 7.661 10.200
C 6.647 9.791 10.200
C 7.877 11.922 10.200
C 4.187 1.270 10.200
C 5.417 3.400 10.200
C 6.647 5.531 10.200
C 7.877 7.661 10.200
C 9.107 9.791 10.200
C 10.337 11.922 10.200
C 6.647 1.270 10.200
C 7.877 3.400 10.200
C 9.107 5.531 10.200
C 10.337 7.661 10.200
C 11.567 9.791 10.200
C 12.797 11.922 10.200
C 9.107 1.270 10.200
C 10.337 3.400 10.200
C 11.567 5.531 10.200
C 12.797 7.661 10.200
C 14.027 9.791 10.200
C 15.257 11.922 10.200
C 11.567 1.270 10.200
C 12.797 3.400 10.200
C 14.027 5.531 10.200
C 15.257 7.661 10.200
C 16.487 9.791 10.200
C 17.717 11.922 10.200
C 14.027 1.270 10.200
C 15.257 3.400 10.200
C 16.487 5.531 10.200
C 17.717 7.661 10.200
C 18.947 9.791 10.200
C 20.177 11.922 10.200
C 10.712 0.272 37.889
C 10.760 1.264 38.935
N 10.495 -0.497 36.971
H 10.888 2.266 38.508
H 9.812 1.320 39.457
H 11.632 1.125 39.560
C 8.290 7.740 21.009
C 7.477 9.027 20.775
N 9.104 6.829 20.952
H 6.586 9.083 21.408
H 8.100 9.948 20.924
H 7.134 9.046 19.725
C 12.581 11.728 25.942
C 12.533 11.218 27.325
N 12.560 12.322 24.872
H 11.520 11.361 27.718
H 12.853 10.168 27.407
H 13.139 11.824 28.020
C 6.755 4.711 18.065
C 6.101 4.713 19.427
N 7.282 5.027 17.006
H 6.820 4.258 20.111
H 5.887 5.751 19.686
H 5.180 4.090 19.509
C 4.682 2.205 29.031
C 3.778 1.326 29.781
N 5.286 3.021 28.348
H 2.773 1.626 29.541
H 3.869 0.301 29.473
H 3.955 1.327 30.861
C 4.585 7.789 18.336
C 4.439 7.533 16.938
N 4.732 8.036 19.543
H 4.219 6.445 16.715
H 3.630 8.131 16.466
H 5.416 7.772 16.405
C 14.752 1.245 31.773
C 14.281 1.757 30.479
N 15.247 0.817 32.787
H 15.031 2.347 30.002
H 13.997 0.904 29.843
H 13.391 2.339 30.688
C 2.650 0.597 22.247
C 3.879 1.441 22.574
N 1.590 0.018 22.186
H 4.142 2.066 21.668
H 3.525 2.161 23.327
H 4.722 0.856 22.967
C 8.171 11.760 27.254
C 8.174 12.119 25.847
N 7.913 11.852 28.476
H 9.080 12.682 25.553
H 7.985 11.315 25.123
H 7.332 12.811 25.723
C 5.317 3.761 24.494
C 6.655 3.252 24.267
N 4.146 4.066 24.648
H 7.408 4.009 24.503
H 6.824 2.370 24.898
H 6.843 2.981 23.205
C 11.216 4.815 32.785
C 11.624 5.703 33.846
N 10.754 4.196 31.852
H 10.765 6.149 34.381
H 12.225 5.221 34.644
H 12.235 6.506 33.402
C 7.378 5.959 28.682
C 6.009 6.348 28.219
N 8.486 5.651 29.141
H 6.039 7.360 27.785
H 5.609 5.676 27.446
H 5.240 6.328 29.009
C 9.277 3.660 36.133
C 8.912 3.009 34.879
N 9.630 4.390 37.065
H 9.774 2.523 34.398
H 8.083 2.300 34.972
H 8.570 3.694 34.134
C 11.946 4.947 27.530
C 12.048 5.422 28.939
N 11.961 4.615 26.367
H 12.838 4.875 29.426
H 12.298 6.502 28.985
H 11.118 5.249 29.503
C 2.016 4.640 27.860
C 1.663 3.273 27.307
N 2.419 5.802 28.076
H 1.653 2.493 28.080
H 0.670 3.273 26.920
H 2.361 3.003 26.469
C 12.407 9.662 35.732
C 13.155 10.290 36.826
N 11.852 9.148 34.759
H 12.496 10.916 37.453
H 13.914 10.932 36.428
C 8.205 7.979 37.393
C 9.628 7.604 37.651
N 7.004 8.196 37.275
H 9.630 6.886 38.473
H 10.109 7.052 36.807
H 10.262 8.419 37.912
H 13.603 9.552 37.532
C 3.295 2.823 33.080
C 3.400 1.853 34.168
N 3.273 3.651 32.186
H 2.411 1.469 34.458
H 4.076 1.048 33.891
H 3.866 2.366 35.016
C 8.476 8.747 25.069
C 9.376 8.806 23.924
N 7.746 8.663 26.043
H 8.929 9.432 23.139
H 10.362 9.237 24.146
H 9.470 7.823 23.512
C 11.292 4.445 21.987
C 11.107 5.471 23.069
N 11.465 3.581 21.114
H 10.174 5.979 22.892
H 11.075 5.063 24.099
H 11.944 6.227 23.008
C 8.205 1.637 28.539
C 9.325 2.550 28.369
N 7.420 0.732 28.817
H 10.209 2.029 28.043
H 9.151 3.368 27.672
H 9.534 3.021 29.331
C 15.552 5.467 36.205
C 14.167 5.978 36.381
N 16.642 4.966 35.936
H 13.844 6.665 35.569
H 13.488 5.135 36.461
H 14.010 6.577 37.299
C 3.313 0.854 39.088
C 3.742 1.286 37.756
N 2.893 0.692 40.241
H 4.607 1.972 37.830
H 3.994 0.411 37.129
H 2.874 1.825 37.351
C 5.318 4.904 36.675
C 4.776 5.532 37.856
N 5.767 4.389 35.688
H 4.083 4.887 38.419
H 5.512 5.985 38.529
H 4.209 6.389 37.507
C 9.053 10.673 35.922
C 8.757 10.350 34.532
N 9.309 10.875 37.097
H 8.285 11.199 34.059
H 9.679 10.171 33.962
H 8.093 9.467 34.438
C 9.938 8.884 29.390
C 8.760 8.802 30.347
N 10.900 8.794 28.600
H 7.978 9.529 30.182
H 8.313 7.819 30.397
H 9.185 8.914 31.354
C 20.163 13.679 27.312
C 19.323 12.468 27.535
N 20.915 14.572 26.953
H 18.294 12.617 27.240
H 19.766 11.624 27.007
H 19.325 12.168 28.589
C 14.900 6.927 31.801
C 15.250 5.454 31.530
N 14.632 8.042 32.240
H 16.121 5.389 30.866
H 15.508 5.033 32.489
H 14.367 4.936 31.122
C 14.420 12.352 33.692
C 15.530 11.339 33.782
N 13.458 13.104 33.691
H 15.160 10.408 34.242
H 15.909 11.054 32.788
H 16.297 11.722 34.469
C 19.268 9.620 35.198
C 18.034 8.926 34.786
N 20.299 10.115 35.549
H 17.612 8.404 35.644
H 17.231 9.637 34.466
H 18.200 8.178 33.969
C 11.416 11.017 31.369
C 12.334 9.958 31.678
N 10.658 11.992 31.288
H 12.588 9.393 30.769
H 13.232 10.369 32.088
H 11.914 9.235 32.401
C 18.873 12.676 32.733
C 19.458 13.242 33.962
N 18.411 12.058 31.771
H 20.574 13.332 33.941
H 19.021 14.247 34.106
H 19.136 12.627 34.835
C 3.690 6.818 24.407
C 5.014 7.301 24.902
N 2.689 6.406 23.859
H 5.635 6.429 25.150
H 5.542 7.937 24.178
H 4.955 7.827 25.876
C 7.130 6.638 32.474
C 6.340 5.521 32.039
N 7.851 7.467 33.017
H 5.760 5.191 32.885
H 5.655 5.748 31.204
H 6.933 4.685 31.709
C 8.285 9.159 16.859
C 8.812 7.938 16.196
N 7.646 10.041 17.458
H 9.817 8.090 15.812
H 8.116 7.608 15.386
C 10.289 4.558 15.525
C 10.757 3.839 16.738
N 10.109 5.130 14.443
H 9.953 3.572 17.424
H 11.220 2.885 16.477
H 11.555 4.349 17.262
C 7.140 2.774 13.281
C 6.821 4.017 14.057
N 7.341 1.732 12.713
H 6.238 3.659 14.930
H 7.699 4.511 14.489
H 6.317 4.713 13.428
C 6.152 11.613 14.335
C 7.402 11.179 13.749
N 5.173 11.976 14.948
H 8.159 11.977 13.842
H 7.805 10.307 14.228
H 7.320 11.003 12.683
C 14.120 6.914 14.676
C 12.923 7.745 14.370
N 15.280 6.573 14.936
H 13.232 8.789 14.082
H 12.441 7.337 13.517
H 12.222 7.958 15.208
C 12.459 9.981 21.328
C 13.287 9.885 20.106
N 11.688 10.193 22.288
H 13.890 10.779 19.931
H 13.965 9.023 20.151
H 12.618 9.845 19.275
C 16.487 10.157 16.998
C 17.085 11.446 17.407
N 15.833 9.150 16.810
H 18.084 11.575 16.970
H 16.463 12.260 17.026
H 17.194 11.439 18.511
C 15.045 9.167 24.833
C 14.299 7.984 24.285
N 15.736 10.034 25.296
H 14.024 8.276 23.247
H 15.001 7.139 24.291
H 13.414 7.787 24.918
H 8.912 7.079 16.862
C 12.249 6.531 18.064
C 13.568 5.968 18.098
N 11.221 7.137 18.133
H 13.687 5.357 19.011
H 13.749 5.382 17.188
H 14.328 6.803 18.078
C 7.413 1.208 18.550
C 8.589 1.511 19.374
N 6.534 0.949 17.735
H 9.472 1.076 18.871
H 8.790 2.605 19.367
H 8.469 1.206 20.412
C 12.171 -0.091 23.597
C 12.174 1.335 23.097
N 12.321 -1.182 24.134
H 12.943 1.906 23.575
H 12.319 1.466 22.020
H 11.193 1.763 23.310
C 14.393 1.815 36.502
C 14.253 0.665 37.424
N 14.349 2.763 35.716
H 15.247 0.261 37.680
H 13.844 1.011 38.414
H 13.634 -0.127 37.003
C 2.737 1.840 18.943
C 2.343 0.544 18.358
N 2.985 2.962 19.363
H 3.066 -0.201 18.603
H 1.350 0.152 18.660
H 2.383 0.661 17.265
C 15.260 6.179 21.193
C 15.625 4.846 21.677
N 14.942 7.338 21.036
H 15.874 4.152 20.871
H 16.453 4.962 22.375
H 14.783 4.378 22.203
C 17.454 9.103 12.767
C 18.740 9.307 13.492
N 16.396 8.719 12.287
H 19.107 8.377 13.934
H 19.506 9.691 12.811
H 18.685 10.034 14.308
C 12.629 11.260 15.459
C 13.758 11.854 14.689
N 11.769 10.581 15.999
H 13.411 12.335 13.790
H 14.299 12.578 15.321
H 14.541 11.124 14.446
C 13.703 2.947 14.639
C 13.803 2.218 15.948
N 13.533 3.540 13.586
H 14.004 1.138 15.818
H 14.641 2.620 16.528
H 12.853 2.387 16.470
C 17.323 10.269 21.684
C 17.528 9.205 22.604
N 17.196 11.126 20.821
H 16.642 8.884 23.119
H 17.804 8.331 22.011
H 18.338 9.447 23.303
C 15.622 12.778 23.572
C 16.051 12.983 24.989
N 15.214 12.976 22.438
H 15.245 12.716 25.692
H 16.963 12.395 25.228
H 16.255 14.060 25.144
C 17.663 8.493 30.466
C 16.699 9.264 29.631
N 18.531 7.933 31.111
H 16.572 8.708 28.678
H 15.700 9.388 30.084
H 17.088 10.277 29.492
C 20.596 12.665 18.982
C 21.049 12.503 20.388
N 20.390 12.919 17.800
H 21.276 13.482 20.810
H 20.364 11.885 21.002
H 21.992 11.919 20.399
C 2.175 4.727 16.215
C 3.021 4.438 15.010
N 1.590 5.020 17.230
H 2.630 5.024 14.163
H 4.057 4.616 15.284
H 2.930 3.364 14.754
&END COORD
&KIND B
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q3
&END KIND
&KIND H
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q1
&END KIND
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND C
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q4
&END KIND
&KIND F
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q7
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT test
RUN_TYPE MD
PRINT_LEVEL medium
WALLTIME 43000
&END GLOBAL
&MOTION
&GEO_OPT
TYPE minimization
OPTIMIZER BFGS
MAX_ITER 200
&END GEO_OPT
&CONSTRAINT
&FIXED_ATOMS
LIST 1..288
&END FIXED_ATOMS
&END CONSTRAINT
&MD
&THERMOSTAT
&NOSE
LENGTH 3
YOSHIDA 3
TIMECON 1000.
MTS 2
&END NOSE
&END THERMOSTAT
ENSEMBLE NVE
STEPS 2000000
TIMESTEP 0.5
TEMPERATURE 300.0
TEMP_TOL 50
&END MD
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES
&EACH
MD 1
&END EACH
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART_HISTORY
&EACH
MD 1000
&END EACH
&END RESTART_HISTORY
&RESTART
BACKUP_COPIES 3
&EACH
MD 1
&END EACH
&END RESTART
# &STRESS
# &END STRESS
&END PRINT
&END MOTION
shoutian sun
Jan 20, 2012, 3:10:07 AM1/20/12
to cp...@googlegroups.com
Hi Jun,
I see your problem here.
Please use the following modification.
The smooth method (red) will guarantee SCF convergence,
as well as vdW_POTENTIAL. Believe me.
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
XC_SMOOTH_RHO NN10
XC_DERIV SPLINE2_SMOOTH
&END XC_GRID
&vdW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD2
R_CUTOFF 15.0
REFERENCE_FUNCTIONAL PBE
VERBOSE_OUTPUT T
SCALING 1.0
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&END XC
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD2
R_CUTOFF 15.0
REFERENCE_FUNCTIONAL PBE
VERBOSE_OUTPUT T
SCALING 1.0
&END PAIR_POTENTIAL
&END vdW_POTENTIAL
&END XC
cheers
SUN,
Chemistry,
The Chinese University of Hong Kong
SUN,
Chemistry,
The Chinese University of Hong Kong
Jun
Jan 20, 2012, 3:56:11 AM1/20/12
to cp2k
Thanks, Sun. I will give it a try.
Jun
Jun
Jun
Jan 20, 2012, 9:57:28 PM1/20/12
to cp2k
Hi Sun,
It is indeed working. Can you let me know why?
Thanks,
Jun
It is indeed working. Can you let me know why?
Thanks,
Jun
shoutian sun
Jan 20, 2012, 11:21:05 PM1/20/12
to cp...@googlegroups.com
Hi Jun,
Please have a look at this paper (the smooth method part):
J. VandeVondele et al. / Computer Physics Communications 167 (2005) 103–128
Title: QUICKSTEP Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
Regards,
SUN
CUHK
Please have a look at this paper (the smooth method part):
J. VandeVondele et al. / Computer Physics Communications 167 (2005) 103–128
Title: QUICKSTEP Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
Regards,
SUN
CUHK
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