Hi,
I tried geometry optimization with a small molecule, and I found that energy increases with task dft optimize. I tried task scf optimize and energy decreased in that case. Am I missing something here? I really appreciate any help you can provide. Here's the input script for task dft optimize. Version is 6.6 and I applied patch released on 28th Jan.
title "NPB (neutral) optimization"
memory 2048 mb
start npb_oo
charge 0
geometry units angstroms autoz nocenter noautosym
C18 0.535700023 2.266299963 0.547900021
C17 -0.529100001 1.594200015 1.152699947
C22 -0.342700005 0.264999986 1.541499972
C21 0.870500028 -0.366499990 1.332299948
C20 1.950399995 0.298900008 0.739700019
C19 1.750100017 1.629500031 0.355199993
H13 0.404399991 3.288100004 0.219799995
H16 -1.156000018 -0.266400009 2.017100096
H15 0.994700015 -1.386899948 1.671300054
H14 2.548000097 2.165699959 -0.142399997
C42 3.244199991 -0.375099987 0.529999971
C43 4.454500198 0.321000010 0.636200011
H31 4.444200039 1.368899941 0.906199992
C44 5.671800137 -0.311100006 0.452899992
H32 6.593299866 0.245499998 0.557699978
C39 5.727000237 -1.672299981 0.141200006
C41 3.313899994 -1.737599969 0.217999995
H30 2.399100065 -2.301199913 0.088299997
C40 4.526599884 -2.376399994 0.018800000
H29 4.546999931 -3.424799919 -0.243599996
N2 6.976500034 -2.296499968 -0.060800001
N1 -1.778699994 2.217200041 1.356999993
C31 7.958300114 -1.608399987 -0.826300025
C30 7.642799854 -1.141299963 -2.080699921
H23 6.645899773 -1.308799982 -2.466399908
C32 9.259599686 -1.389199972 -0.285899997
C27 10.227499962 -0.716899991 -1.093099952
C28 9.864000320 -0.259099990 -2.381799936
H21 10.604399681 0.256199986 -2.981199980
C29 8.594499588 -0.456299990 -2.857899904
H22 8.318499565 -0.101499997 -3.842499971
C33 7.190299988 -3.645100117 0.287600011
C38 6.621699810 -4.180300236 1.449499965
H28 5.999000072 -3.554899931 2.073999882
C34 8.008899689 -4.459700108 -0.499000013
H24 8.457799911 -4.055300236 -1.395300031
C37 6.857200146 -5.500400066 1.800400019
H27 6.409299850 -5.895699978 2.703399897
C36 7.674499989 -6.309299946 1.016000032
H26 7.860599995 -7.337299824 1.297099948
C35 8.250800133 -5.776199818 -0.130300000
H25 8.889499664 -6.390399933 -0.752600014
C11 -1.879600048 3.589200020 1.659999967
C12 -2.951600075 4.344799995 1.177600026
H8 -3.690999985 3.875400066 0.543900013
C13 -3.073299885 5.685800076 1.515400052
H9 -3.913100004 6.252600193 1.133399963
C14 -2.127399921 6.302499771 2.324899912
H10 -2.223200083 7.348800182 2.582600117
C15 -1.056599975 5.553199768 2.803400040
H11 -0.315499991 6.014299870 3.444200039
C16 -0.934000015 4.209700108 2.484899998
H12 -0.108499996 3.632100105 2.876600027
C9 -2.957000017 1.478899956 1.057899952
C8 -3.112799883 0.917299986 -0.187500000
H7 -2.330100060 1.049499989 -0.922599971
C7 -4.268499851 0.182799995 -0.509899974
H6 -4.365600109 -0.246000007 -1.498999953
C6 -5.270500183 0.029700000 0.411900014
H5 -6.168099880 -0.523500025 0.164499998
C10 -3.964099884 1.308200002 2.052799940
C5 -5.145800114 0.583599985 1.707999945
C1 -3.832099915 1.806900024 3.370699883
H1 -2.934499979 2.341099977 3.644000053
C2 -4.826399803 1.618800044 4.295199871
H2 -4.707300186 2.004499912 5.299499989
C3 -6.004499912 0.925000012 3.949399948
H3 -6.784699917 0.789499998 4.687399864
C4 -6.155799866 0.417299986 2.686300039
H4 -7.052800179 -0.126900002 2.416399956
C23 9.624500275 -1.790300012 1.021499991
H17 8.893199921 -2.282999992 1.644400001
C24 10.888400078 -1.559800029 1.499199986
H18 11.149600029 -1.871000051 2.502500057
C25 11.852800369 -0.918299973 0.694500029
H19 12.848999977 -0.748199999 1.082200050
C26 11.525699615 -0.504000008 -0.569299996
H20 12.256999969 0.000600000 -1.188899994
end
basis "ao basis" cartesian
C library 3-21g
H library 3-21g
N library 3-21g
end
set lindep:tol 1e-4
dft
mult 1
grid fine
iterations 50
convergence energy 1e-6
xc pbe0
cs00
end
driver
loose
maxiter 500
end
task dft optimize
And here's the input script for task scf optimize.
title "NPB (neutral) optimization"
memory 2048 mb
start npb_oo
charge 0
geometry units angstroms autoz nocenter noautosym
C18 0.535700023 2.266299963 0.547900021
C17 -0.529100001 1.594200015 1.152699947
C22 -0.342700005 0.264999986 1.541499972
C21 0.870500028 -0.366499990 1.332299948
C20 1.950399995 0.298900008 0.739700019
C19 1.750100017 1.629500031 0.355199993
H13 0.404399991 3.288100004 0.219799995
H16 -1.156000018 -0.266400009 2.017100096
H15 0.994700015 -1.386899948 1.671300054
H14 2.548000097 2.165699959 -0.142399997
C42 3.244199991 -0.375099987 0.529999971
C43 4.454500198 0.321000010 0.636200011
H31 4.444200039 1.368899941 0.906199992
C44 5.671800137 -0.311100006 0.452899992
H32 6.593299866 0.245499998 0.557699978
C39 5.727000237 -1.672299981 0.141200006
C41 3.313899994 -1.737599969 0.217999995
H30 2.399100065 -2.301199913 0.088299997
C40 4.526599884 -2.376399994 0.018800000
H29 4.546999931 -3.424799919 -0.243599996
N2 6.976500034 -2.296499968 -0.060800001
N1 -1.778699994 2.217200041 1.356999993
C31 7.958300114 -1.608399987 -0.826300025
C30 7.642799854 -1.141299963 -2.080699921
H23 6.645899773 -1.308799982 -2.466399908
C32 9.259599686 -1.389199972 -0.285899997
C27 10.227499962 -0.716899991 -1.093099952
C28 9.864000320 -0.259099990 -2.381799936
H21 10.604399681 0.256199986 -2.981199980
C29 8.594499588 -0.456299990 -2.857899904
H22 8.318499565 -0.101499997 -3.842499971
C33 7.190299988 -3.645100117 0.287600011
C38 6.621699810 -4.180300236 1.449499965
H28 5.999000072 -3.554899931 2.073999882
C34 8.008899689 -4.459700108 -0.499000013
H24 8.457799911 -4.055300236 -1.395300031
C37 6.857200146 -5.500400066 1.800400019
H27 6.409299850 -5.895699978 2.703399897
C36 7.674499989 -6.309299946 1.016000032
H26 7.860599995 -7.337299824 1.297099948
C35 8.250800133 -5.776199818 -0.130300000
H25 8.889499664 -6.390399933 -0.752600014
C11 -1.879600048 3.589200020 1.659999967
C12 -2.951600075 4.344799995 1.177600026
H8 -3.690999985 3.875400066 0.543900013
C13 -3.073299885 5.685800076 1.515400052
H9 -3.913100004 6.252600193 1.133399963
C14 -2.127399921 6.302499771 2.324899912
H10 -2.223200083 7.348800182 2.582600117
C15 -1.056599975 5.553199768 2.803400040
H11 -0.315499991 6.014299870 3.444200039
C16 -0.934000015 4.209700108 2.484899998
H12 -0.108499996 3.632100105 2.876600027
C9 -2.957000017 1.478899956 1.057899952
C8 -3.112799883 0.917299986 -0.187500000
H7 -2.330100060 1.049499989 -0.922599971
C7 -4.268499851 0.182799995 -0.509899974
H6 -4.365600109 -0.246000007 -1.498999953
C6 -5.270500183 0.029700000 0.411900014
H5 -6.168099880 -0.523500025 0.164499998
C10 -3.964099884 1.308200002 2.052799940
C5 -5.145800114 0.583599985 1.707999945
C1 -3.832099915 1.806900024 3.370699883
H1 -2.934499979 2.341099977 3.644000053
C2 -4.826399803 1.618800044 4.295199871
H2 -4.707300186 2.004499912 5.299499989
C3 -6.004499912 0.925000012 3.949399948
H3 -6.784699917 0.789499998 4.687399864
C4 -6.155799866 0.417299986 2.686300039
H4 -7.052800179 -0.126900002 2.416399956
C23 9.624500275 -1.790300012 1.021499991
H17 8.893199921 -2.282999992 1.644400001
C24 10.888400078 -1.559800029 1.499199986
H18 11.149600029 -1.871000051 2.502500057
C25 11.852800369 -0.918299973 0.694500029
H19 12.848999977 -0.748199999 1.082200050
C26 11.525699615 -0.504000008 -0.569299996
H20 12.256999969 0.000600000 -1.188899994
end
basis "ao basis" cartesian
C library 3-21g
H library 3-21g
N library 3-21g
end
set lindep:tol 1e-4
scf
singlet
rhf
sym on
adapt on
end
driver
loose
maxiter 500
end
task scf optimize
With task dft optimize, energy increases monotonically like this (first 10 steps)
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1793.46478631 0.0D+00 0.10430 0.03824 0.00000 0.00000 105.8
@ 1 -1793.38156185 8.3D-02 0.07246 0.02674 0.21331 0.57562 299.9
@ 2 -1793.35223820 2.9D-02 0.06529 0.02469 0.05668 0.18570 481.9
@ 3 -1793.33901366 1.3D-02 0.06270 0.02382 0.02046 0.06515 618.9
@ 4 -1793.33177032 7.2D-03 0.06145 0.02336 0.01051 0.03215 755.6
@ 5 -1793.32473913 7.0D-03 0.06059 0.02292 0.00836 0.02475 872.2
@ 6 -1793.31745770 7.3D-03 0.05967 0.02248 0.00891 0.02518 1008.5
@ 7 -1793.31000709 7.5D-03 0.05899 0.02202 0.00814 0.02170 1117.1
@ 8 -1793.30248781 7.5D-03 0.05833 0.02158 0.00874 0.02312 1262.3
@ 9 -1793.29509830 7.4D-03 0.05783 0.02115 0.00807 0.02058 1372.2
@ 10 -1793.28780440 7.3D-03 0.05734 0.02074 0.00802 0.02156 1496.3
And this is the first 10 steps of task scf optimize
@ Step Energy Delta E Gmax Grms Xrms Xmax Walltime
@ ---- ---------------- -------- -------- -------- -------- -------- --------
@ 0 -1783.77043760 0.0D+00 0.01359 0.00351 0.00000 0.00000 54.9
@ 1 -1783.77748243 -7.0D-03 0.00189 0.00039 0.07169 0.23144 105.1
@ 2 -1783.77805208 -5.7D-04 0.00270 0.00047 0.07835 0.30788 168.6
@ 3 -1783.77850695 -4.5D-04 0.00151 0.00030 0.07608 0.21305 231.8
@ 4 -1783.77867721 -1.7D-04 0.00133 0.00020 0.03582 0.11061 308.0
@ 5 -1783.77873114 -5.4D-05 0.00036 0.00008 0.02033 0.06098 380.9
@ 6 -1783.77878076 -5.0D-05 0.00091 0.00014 0.03627 0.12434 445.9
@ 7 -1783.77882004 -3.9D-05 0.00074 0.00012 0.04230 0.14288 483.2
@ 8 -1783.77884784 -2.8D-05 0.00046 0.00005 0.03545 0.12971 522.7
@ 9 -1783.77885345 -5.6D-06 0.00018 0.00002 0.01095 0.04002 587.9
@ 10 -1783.77886111 -7.7D-06 0.00022 0.00004 0.00713 0.02373 627.6
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