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Van der Waals scf force converge problem
Date: 2022/04/15 15:23
Name: Albert   <c4491141@gmail.com>

Dear OpenMx users:

I do the DFT-D2 calculation. First, I do the structural optimization calculation. I use the converge structure to do the scf calculation.
However, I do not get the force converge after SCF. Can anyone tell me? What's wrong in the scf calculation? Thank you.

Best regards,
Albert

A. structural optimization input file


#
# Definition of Atomic Species
#

Species.Number 2
<Definition.of.Atomic.Species
Re Re7.0-s3p2d1 Re_PBE13
Se Se7.0-s2p2d1 Se_PBE13
Definition.of.Atomic.Species>

#
# Atoms2
#

Atoms.Number 12
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Re -1.453664184 1.258784175 3.13648963 7.5 7.5
2 Re 3.078623772 3.414088488 3.246532917 7.5 7.5
3 Re 1.413595319 1.109236002 3.171149254 7.5 7.5
4 Re 0.211364567 3.563636303 3.211873293 7.5 7.5
5 Se 0.041971147 1.995762706 1.315796256 3 3
6 Se 1.58298862 2.677109718 5.06722641 3 3
7 Se 3.240857601 1.704698324 1.523499846 3 3
8 Se -1.615898013 2.968173742 4.859522343 3 3
9 Se -0.111387134 -0.231051624 4.619137764 3 3
10 Se 1.736347198 4.903924465 1.763884425 3 3
11 Se 3.333889008 -0.035075903 4.446668625 3 3
12 Se -1.70892942 4.707948208 1.936353564 3 3
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit ANG
<Atoms.UnitVectors
6.597000122 0 0
-3.243850407 5.873800733 0
-1.728189726 -1.200928397 6.383022393
Atoms.UnitVectors>

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.SpinOrbit.Coupling off # On|Off, default=off
#scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band

#scf.Ngrid 40 40 75
scf.Kgrid 9 9 5 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 9 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 500 # default=1
MD.TimeStep 0.1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS.History 15 # default=4
MD.Opt.StartDIIS 20 #default=5
#
# Band dispersion
#


scf.dftD on # on|off, default=off
DFTD.Unit Ang # Ang|AU
DFTD.rcut_dftD 100.0 # default=100 (DFTD.Unit)
DFTD.d 20.0 # default=20
DFTD.scale6 0.75 # default=0.75
DFTD.IntDirection 1 1 1 # default=1 1 1 (1:on 0:off)


<DFTD.periodicity
1 1
2 1
3 1
4 1
5 1
6 1
7 1
8 1
9 1
10 1
11 1
12 1
DFTD.periodicity>


output file

***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************

<coordinates.forces
12
1 Re -1.45970 1.26108 3.14037 -0.000023587339 0.000018158038 0.000068227961
2 Re 3.08466 3.41180 3.24265 0.000023491768 -0.000018193361 -0.000068352923
3 Re 1.41405 1.09753 3.17194 -0.000040828650 -0.000085955413 -0.000002498019
4 Re 0.21091 3.57534 3.21108 0.000040871031 0.000086029725 0.000002415608
5 Se 0.04146 2.00133 1.26525 -0.000024342520 0.000001197511 -0.000015083387
6 Se 1.58350 2.67154 5.11777 0.000024350835 -0.000001192932 0.000015129093
7 Se 3.24228 1.68193 1.47752 0.000000671139 -0.000046156960 0.000013968626
8 Se -1.61732 2.99095 4.90550 -0.000000664862 0.000046185212 -0.000013873244
9 Se -0.11786 -0.24849 4.65523 0.000006531985 0.000012368375 -0.000006690910
10 Se 1.74282 4.92136 1.72779 -0.000006540039 -0.000012393405 0.000006754381
11 Se 3.33284 -0.03797 4.48963 -0.000003941316 -0.000008809948 0.000021626186
12 Se -1.70788 4.71084 1.89339 0.000003955894 0.000008807752 -0.000021614280
coordinates.forces>


B. SCF calculation
Species.Number 2
<Definition.of.Atomic.Species
Re Re7.0-s3p2d1 Re_PBE13
Se Se7.0-s2p2d1 Se_PBE13
Definition.of.Atomic.Species>

#
# Atoms2
#

Atoms.Number 12
Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU
<Atoms.SpeciesAndCoordinates
1 Re -1.4597049 1.2610765 3.1403710 7.50000 7.50000
2 Re 3.0846646 3.4117960 3.2426516 7.50000 7.50000
3 Re 1.4140477 1.0975311 3.1719419 7.50000 7.50000
4 Re 0.2109119 3.5753414 3.2110807 7.50000 7.50000
5 Se 0.0414578 2.0013299 1.2652488 3.00000 3.00000
6 Se 1.5835018 2.6715426 5.1177737 3.00000 3.00000
7 Se 3.2422808 1.6819272 1.4775250 3.00000 3.00000
8 Se -1.6173211 2.9909452 4.9054973 3.00000 3.00000
9 Se -0.1178639 -0.2484905 4.6552311 3.00000 3.00000
10 Se 1.7428236 4.9213630 1.7277912 3.00000 3.00000
11 Se 3.3328384 -0.0379695 4.4896289 3.00000 3.00000
12 Se -1.7078787 4.7108420 1.8933935 3.00000 3.00000
Atoms.SpeciesAndCoordinates>

Atoms.UnitVectors.Unit ANG
<Atoms.UnitVectors
6.597000122 0 0
-3.243850407 5.873800733 0
-1.728189726 -1.200928397 6.383022393
Atoms.UnitVectors>

scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE
scf.SpinPolarization off # On|Off|NC
scf.SpinOrbit.Coupling off # On|Off, default=off
#scf.ElectronicTemperature 300.0 # default=300 (K)
scf.energycutoff 200.0 # default=150 (Ry)
scf.maxIter 100 # default=40
scf.EigenvalueSolver Band # DC|GDC|Cluster|Band

#scf.Ngrid 40 40 75
scf.Kgrid 9 9 5 # means n1 x n2 x n3
scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk
scf.Init.Mixing.Weight 0.10 # default=0.30
scf.Min.Mixing.Weight 0.001 # default=0.001
scf.Max.Mixing.Weight 0.300 # default=0.40
scf.Mixing.History 15 # default=5
scf.Mixing.StartPulay 9 # default=6
scf.criterion 1.0e-8 # default=1.0e-6 (Hartree)

#
# MD or Geometry Optimization
#

MD.Type EF # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH
MD.maxIter 500 # default=1
MD.TimeStep 0.1 # default=0.5 (fs)
MD.Opt.criterion 1.0e-4 # default=1.0e-4 (Hartree/bohr)
MD.Opt.DIIS.History 15 # default=4
MD.Opt.StartDIIS 20 #default=5
#
# Band dispersion
#


scf.dftD on # on|off, default=off
DFTD.Unit Ang # Ang|AU
DFTD.rcut_dftD 100.0 # default=100 (DFTD.Unit)
DFTD.d 20.0 # default=20
DFTD.scale6 0.75 # default=0.75
DFTD.IntDirection 1 1 1 # default=1 1 1 (1:on 0:off)


<DFTD.periodicity
1 1
2 1
3 1
4 1
5 1
6 1
7 1
8 1
9 1
10 1
11 1
12 1
DFTD.periodicity>

output file

***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************

<coordinates.forces
12
1 Re -1.45970 1.26108 3.14037 -0.000023577169 0.000018164155 0.000068238155
2 Re 3.08466 3.41180 3.24265 0.000023517675 -0.000018180560 -0.000068368294
3 Re 1.41405 1.09753 3.17194 -0.000040825014 -0.000085980865 -0.000002495185
4 Re 0.21091 3.57534 3.21108 0.000040871255 0.000085977648 0.000002406508
5 Se 0.04146 2.00133 1.26525 -0.000138080868 0.000219851334 -0.001640946487
6 Se 1.58350 2.67154 5.11777 0.000138099744 -0.000219840466 0.001640978436
7 Se 3.24228 1.68193 1.47752 -0.000000895347 -0.000090041504 -0.000154977295
8 Se -1.61732 2.99095 4.90550 0.000000873020 0.000090081318 0.000155081825
9 Se -0.11786 -0.24849 4.65523 0.000203776437 -0.000252363931 -0.000514600673
10 Se 1.74282 4.92136 1.72779 -0.000203784374 0.000252333966 0.000514669168
11 Se 3.33284 -0.03797 4.48963 -0.000228990579 0.000040901586 -0.001773225403
12 Se -1.70788 4.71084 1.89339 0.000003942696 0.000008813135 -0.000021606368
coordinates.forces>

***********************************************************

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Re: Van der Waals scf force converge problem ( No.1 )
Date: 2022/06/16 11:49
Name: T. Ozaki

Hi,

I performed the similar calculations, and got the following results:

A. structural optimization

<coordinates.forces
12
1 Re -1.45973 1.26113 3.14049 -0.000013289847 -0.000009825027 0.000041013499
2 Re 3.08469 3.41174 3.24253 0.000013215562 0.000009783280 -0.000040979139
3 Re 1.41396 1.09745 3.17195 -0.000000006344 -0.000043119647 0.000002771669
4 Re 0.21100 3.57542 3.21107 0.000000079765 0.000043142880 -0.000002653859
5 Se 0.04137 2.00133 1.26528 -0.000018028215 0.000002972099 -0.000008143544
6 Se 1.58359 2.67154 5.11775 0.000018019136 -0.000002979960 0.000008053835
7 Se 3.24228 1.68174 1.47757 -0.000003129093 -0.000036243409 0.000007824034
8 Se -1.61732 2.99113 4.90545 0.000003148558 0.000036244603 -0.000007844754
9 Se -0.11786 -0.24851 4.65524 -0.000001809439 0.000003465969 -0.000004572824
10 Se 1.74282 4.92138 1.72778 0.000001819578 -0.000003461966 0.000004563758
11 Se 3.33282 -0.03798 4.48972 -0.000003440622 0.000000313387 0.000011978830
12 Se -1.70786 4.71085 1.89331 0.000003434314 -0.000000323780 -0.000012016853
coordinates.forces>



B. SCF calculation:

<coordinates.forces
12
1 Re -1.45973 1.26113 3.14049 -0.000013289572 -0.000009825099 0.000041013560
2 Re 3.08469 3.41174 3.24253 0.000013215288 0.000009783362 -0.000040979067
3 Re 1.41396 1.09745 3.17195 -0.000000006647 -0.000043119477 0.000002771369
4 Re 0.21100 3.57542 3.21107 0.000000080058 0.000043142694 -0.000002653415
5 Se 0.04137 2.00133 1.26528 -0.000018028102 0.000002971606 -0.000008143385
6 Se 1.58359 2.67154 5.11775 0.000018019020 -0.000002979457 0.000008053629
7 Se 3.24228 1.68174 1.47757 -0.000003129237 -0.000036243338 0.000007824097
8 Se -1.61732 2.99113 4.90545 0.000003148706 0.000036244541 -0.000007844834
9 Se -0.11786 -0.24851 4.65524 -0.000001809831 0.000003465954 -0.000004572897
10 Se 1.74282 4.92138 1.72778 0.000001819976 -0.000003461961 0.000004563850
11 Se 3.33282 -0.03798 4.48972 -0.000003440249 0.000000313138 0.000011979066
12 Se -1.70786 4.71085 1.89331 0.000003433941 -0.000000323528 -0.000012017045
coordinates.forces>

As we can confirm, the atomic forces by the second calculation are equivalent to those of the first calculation
within a numerical tolerance.

For the second calculation, I used the dat# file which was generated at the last MD step of the first calculation.
The dat# file includes the following keyword;

scf.fixed.grid 0.03706954360794 0.09225091193185 0.11168669235648

which guarantees the equivalence of relative position between atomic coordinates and regular grids
in the second calculation compared to the first calculation.

Regards,

TO

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