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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