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DFT caculation fail to Calculation failed to converge, someone help please
From NWChem
Viewed 2287 times, With a total of 3 Posts
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Just Got Here
Threads 4
Posts 4
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| 3:01:03 AM PST - Fri, Dec 2nd 2011 |
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This is my input file.
start NiMof74
title "NiMof74 in DFT 6-31g basis set"
memory 2000 mb
geometry
C -2.08550000 -0.89445174 -1.70629893
C -2.08550000 -0.89445174 5.06370107
C -1.02450000 -0.48345174 -0.86029893
C -1.02450000 -0.48345174 5.91070107
C 0.96950000 0.93054826 -0.52129893
C 0.96950000 0.93054826 6.24870107
C -0.03350000 0.44754826 -1.36729893
H -0.08950000 0.79954826 -2.43729893
Ni 3.31650000 1.17454826 -2.40229893
Ni 3.31650000 1.17454826 4.36770107
O -2.14850000 -0.45645174 -2.92429893
O -2.14850000 -0.45645174 3.84570107
O -2.98350000 -1.65245174 -1.26629893
O -2.98350000 -1.65245174 5.50370107
...
..
..
..
end
basis
* library 6-31g*
end
dft
xc b3lyp
mult 7
end
task dft energy
task esp
My output is
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -16084.04649400
Non-variational initial energy
------------------------------
Total energy = -16126.912731
1-e energy = -78673.240923
2-e energy = 34303.201578
HOMO = -0.307176
LUMO = -0.305797
Time after variat. SCF: 92.2
Time prior to 1st pass: 92.2
Grid_pts file = ./NiMof74.gridpts.000
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 8 Max. recs in file = 18720995
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 65.37 65374403
Stack Space remaining (MW): 65.48 65482107
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -16122.8454734711 -4.44D+04 4.62D-02 2.78D+01 119.3
4.47D-02 3.03D+01
WARNING: error on integrated density = 0.47D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 2 -15545.8840673711 5.77D+02 2.55D-02 8.98D+02 169.2
2.59D-02 8.75D+02
WARNING: error on integrated density = 0.47D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 3 -15792.4279719391 -2.47D+02 1.90D-02 4.45D+02 218.3
1.64D-02 4.51D+02
WARNING: error on integrated density = 0.51D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 4 -15919.2150704769 -1.27D+02 1.76D-02 2.87D+02 267.2
1.50D-02 2.84D+02
WARNING: error on integrated density = 0.48D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 5 -16004.8790776661 -8.57D+01 1.01D-02 2.36D+02 315.2
9.41D-03 2.25D+02
WARNING: error on integrated density = 0.29D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 6 -16079.6781606958 -7.48D+01 5.68D-03 1.26D+02 362.1
5.38D-03 1.15D+02
WARNING: error on integrated density = 0.19D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 7 -16097.4588149494 -1.78D+01 2.98D-03 7.93D+01 408.4
2.78D-03 7.99D+01
WARNING: error on integrated density = 0.16D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 8 -16123.5200912042 -2.61D+01 1.66D-03 4.27D+01 454.5
1.48D-03 4.04D+01
WARNING: error on integrated density = 0.12D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 9 -16129.6316750587 -6.11D+00 1.23D-03 1.95D+01 500.2
1.24D-03 1.86D+01
WARNING: error on integrated density = 0.11D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 10 -16131.0677550729 -1.44D+00 9.52D-04 1.81D+01 545.7
8.71D-04 1.69D+01
d= 0,ls=0.5,diis 11 -16133.4737922973 -2.41D+00 1.64D-03 9.13D+00 591.0
1.66D-03 8.56D+00
d= 0,ls=0.5,diis 12 -16134.7502912024 -1.28D+00 8.74D-04 6.78D+00 636.1
8.21D-04 7.07D+00
d= 0,ls=0.5,diis 13 -16135.3548816605 -6.05D-01 5.94D-04 3.97D+00 681.2
5.80D-04 4.30D+00
d= 0,ls=0.5,diis 14 -16135.8334772653 -4.79D-01 5.10D-04 2.55D+00 725.9
5.40D-04 2.86D+00
d= 0,ls=0.5,diis 15 -16136.3298715235 -4.96D-01 4.53D-04 1.07D+00 770.7
5.29D-04 1.25D+00
d= 0,ls=0.5,diis 16 -16136.6765334001 -3.47D-01 2.58D-04 1.73D-01 815.6
3.01D-04 1.97D-01
d= 0,ls=0.5,diis 17 -16136.7754885066 -9.90D-02 2.02D-04 4.32D-02 860.5
2.22D-04 4.49D-02
d= 0,ls=0.5,diis 18 -16136.8189744018 -4.35D-02 1.50D-04 2.61D-02 905.2
1.74D-04 2.94D-02
d= 0,ls=0.5,diis 19 -16136.8483156279 -2.93D-02 1.41D-04 1.85D-02 949.9
1.58D-04 2.00D-02
d= 0,ls=0.5,diis 20 -16136.8738263836 -2.55D-02 1.35D-04 6.94D-03 994.8
1.62D-04 9.43D-03
d= 0,ls=0.5,diis 21 -16136.8948961281 -2.11D-02 1.20D-04 6.94D-03 1039.6
1.38D-04 8.60D-03
d= 0,ls=0.5,diis 22 -16136.9115359193 -1.66D-02 1.07D-04 7.36D-03 1084.3
1.21D-04 9.83D-03
d= 0,ls=0.5,diis 23 -16136.9257793709 -1.42D-02 1.06D-04 6.15D-03 1129.1
1.20D-04 8.81D-03
d= 0,ls=0.5,diis 24 -16136.9391619643 -1.34D-02 1.03D-04 4.79D-03 1173.8
1.23D-04 7.35D-03
d= 0,ls=0.5,diis 25 -16136.9520115518 -1.28D-02 1.09D-04 3.47D-03 1218.6
1.20D-04 4.69D-03
d= 0,ls=0.5,diis 26 -16136.9638380733 -1.18D-02 1.03D-04 4.11D-03 1263.4
1.12D-04 5.11D-03
d= 0,ls=0.5,diis 27 -16136.9749352231 -1.11D-02 9.36D-05 3.69D-03 1308.0
9.71D-05 4.86D-03
d= 0,ls=0.5,diis 28 -16136.9845803062 -9.65D-03 8.32D-05 3.76D-03 1352.7
8.41D-05 5.22D-03
d= 0,ls=0.5,diis 29 -16136.9927272315 -8.15D-03 7.57D-05 4.47D-03 1397.6
7.51D-05 6.15D-03
d= 0,ls=0.5,diis 30 -16136.9997790723 -7.05D-03 6.77D-05 5.46D-03 1442.3
6.35D-05 7.47D-03
Calculation failed to converge
------------------------------
Total DFT energy = -16137.005311733912
One electron energy = -78760.492538167164
Coulomb energy = 35419.615715337823
Exchange-Corr. energy = -1039.255103258454
Nuclear repulsion energy = 28243.126614353881
Numeric. integr. density = 800.000435491158
Total iterative time = 1392.2s
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Forum Vet
Threads 4
Posts 597
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| 5:17:38 PM PST - Fri, Dec 2nd 2011 |
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It didn't converge in 30 iterations, give it more by seeting "iterations 300" in the dft blcok of your input deck.
Bert
Quote:Flamcsd Dec 2nd 10:01 amThis is my input file.
start NiMof74
title "NiMof74 in DFT 6-31g basis set"
memory 2000 mb
geometry
C -2.08550000 -0.89445174 -1.70629893
C -2.08550000 -0.89445174 5.06370107
C -1.02450000 -0.48345174 -0.86029893
C -1.02450000 -0.48345174 5.91070107
C 0.96950000 0.93054826 -0.52129893
C 0.96950000 0.93054826 6.24870107
C -0.03350000 0.44754826 -1.36729893
H -0.08950000 0.79954826 -2.43729893
Ni 3.31650000 1.17454826 -2.40229893
Ni 3.31650000 1.17454826 4.36770107
O -2.14850000 -0.45645174 -2.92429893
O -2.14850000 -0.45645174 3.84570107
O -2.98350000 -1.65245174 -1.26629893
O -2.98350000 -1.65245174 5.50370107
...
..
..
..
end
basis
* library 6-31g*
end
dft
xc b3lyp
mult 7
end
task dft energy
task esp
My output is
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters 30 iters 30 iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -16084.04649400
Non-variational initial energy
------------------------------
Total energy = -16126.912731
1-e energy = -78673.240923
2-e energy = 34303.201578
HOMO = -0.307176
LUMO = -0.305797
Time after variat. SCF: 92.2
Time prior to 1st pass: 92.2
Grid_pts file = ./NiMof74.gridpts.000
Record size in doubles = 12289 No. of grid_pts per rec = 3070
Max. records in memory = 8 Max. recs in file = 18720995
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 65.37 65374403
Stack Space remaining (MW): 65.48 65482107
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -16122.8454734711 -4.44D+04 4.62D-02 2.78D+01 119.3
4.47D-02 3.03D+01
WARNING: error on integrated density = 0.47D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 2 -15545.8840673711 5.77D+02 2.55D-02 8.98D+02 169.2
2.59D-02 8.75D+02
WARNING: error on integrated density = 0.47D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 3 -15792.4279719391 -2.47D+02 1.90D-02 4.45D+02 218.3
1.64D-02 4.51D+02
WARNING: error on integrated density = 0.51D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 4 -15919.2150704769 -1.27D+02 1.76D-02 2.87D+02 267.2
1.50D-02 2.84D+02
WARNING: error on integrated density = 0.48D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 5 -16004.8790776661 -8.57D+01 1.01D-02 2.36D+02 315.2
9.41D-03 2.25D+02
WARNING: error on integrated density = 0.29D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 6 -16079.6781606958 -7.48D+01 5.68D-03 1.26D+02 362.1
5.38D-03 1.15D+02
WARNING: error on integrated density = 0.19D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 7 -16097.4588149494 -1.78D+01 2.98D-03 7.93D+01 408.4
2.78D-03 7.99D+01
WARNING: error on integrated density = 0.16D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 8 -16123.5200912042 -2.61D+01 1.66D-03 4.27D+01 454.5
1.48D-03 4.04D+01
WARNING: error on integrated density = 0.12D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 9 -16129.6316750587 -6.11D+00 1.23D-03 1.95D+01 500.2
1.24D-03 1.86D+01
WARNING: error on integrated density = 0.11D-05
greater than required accuracy of 0.10D-05
d= 0,ls=0.5,diis 10 -16131.0677550729 -1.44D+00 9.52D-04 1.81D+01 545.7
8.71D-04 1.69D+01
d= 0,ls=0.5,diis 11 -16133.4737922973 -2.41D+00 1.64D-03 9.13D+00 591.0
1.66D-03 8.56D+00
d= 0,ls=0.5,diis 12 -16134.7502912024 -1.28D+00 8.74D-04 6.78D+00 636.1
8.21D-04 7.07D+00
d= 0,ls=0.5,diis 13 -16135.3548816605 -6.05D-01 5.94D-04 3.97D+00 681.2
5.80D-04 4.30D+00
d= 0,ls=0.5,diis 14 -16135.8334772653 -4.79D-01 5.10D-04 2.55D+00 725.9
5.40D-04 2.86D+00
d= 0,ls=0.5,diis 15 -16136.3298715235 -4.96D-01 4.53D-04 1.07D+00 770.7
5.29D-04 1.25D+00
d= 0,ls=0.5,diis 16 -16136.6765334001 -3.47D-01 2.58D-04 1.73D-01 815.6
3.01D-04 1.97D-01
d= 0,ls=0.5,diis 17 -16136.7754885066 -9.90D-02 2.02D-04 4.32D-02 860.5
2.22D-04 4.49D-02
d= 0,ls=0.5,diis 18 -16136.8189744018 -4.35D-02 1.50D-04 2.61D-02 905.2
1.74D-04 2.94D-02
d= 0,ls=0.5,diis 19 -16136.8483156279 -2.93D-02 1.41D-04 1.85D-02 949.9
1.58D-04 2.00D-02
d= 0,ls=0.5,diis 20 -16136.8738263836 -2.55D-02 1.35D-04 6.94D-03 994.8
1.62D-04 9.43D-03
d= 0,ls=0.5,diis 21 -16136.8948961281 -2.11D-02 1.20D-04 6.94D-03 1039.6
1.38D-04 8.60D-03
d= 0,ls=0.5,diis 22 -16136.9115359193 -1.66D-02 1.07D-04 7.36D-03 1084.3
1.21D-04 9.83D-03
d= 0,ls=0.5,diis 23 -16136.9257793709 -1.42D-02 1.06D-04 6.15D-03 1129.1
1.20D-04 8.81D-03
d= 0,ls=0.5,diis 24 -16136.9391619643 -1.34D-02 1.03D-04 4.79D-03 1173.8
1.23D-04 7.35D-03
d= 0,ls=0.5,diis 25 -16136.9520115518 -1.28D-02 1.09D-04 3.47D-03 1218.6
1.20D-04 4.69D-03
d= 0,ls=0.5,diis 26 -16136.9638380733 -1.18D-02 1.03D-04 4.11D-03 1263.4
1.12D-04 5.11D-03
d= 0,ls=0.5,diis 27 -16136.9749352231 -1.11D-02 9.36D-05 3.69D-03 1308.0
9.71D-05 4.86D-03
d= 0,ls=0.5,diis 28 -16136.9845803062 -9.65D-03 8.32D-05 3.76D-03 1352.7
8.41D-05 5.22D-03
d= 0,ls=0.5,diis 29 -16136.9927272315 -8.15D-03 7.57D-05 4.47D-03 1397.6
7.51D-05 6.15D-03
d= 0,ls=0.5,diis 30 -16136.9997790723 -7.05D-03 6.77D-05 5.46D-03 1442.3
6.35D-05 7.47D-03
Calculation failed to converge
------------------------------
Total DFT energy = -16137.005311733912
One electron energy = -78760.492538167164
Coulomb energy = 35419.615715337823
Exchange-Corr. energy = -1039.255103258454
Nuclear repulsion energy = 28243.126614353881
Numeric. integr. density = 800.000435491158
Total iterative time = 1392.2s[/quote]
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Gets Around
Threads 4
Posts 158
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| 5:40:12 PM PST - Thu, Jan 5th 2012 |
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Hi,
Try increasing the number of steps.
dft
iterations 100
...
end
Best,
-Niri
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