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Very Huge Unbelieveable Grid Error under Defoult DFT Grid Setup
- houqq
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5 years 1 month ago - 5 years 1 month ago #760
by houqq
Very Huge Unbelieveable Grid Error under Defoult DFT Grid Setup was created by houqq
Dear MRCC developers,
I have done a DFT calculation with defoult setup, I found that there are very huge/unbelieveable grid error with Defoult DFT Grid Setup in my system! Here list the results first as below table :
With defoult DFT grid setup(adaptive 590 grid with Log3), the TolE is -5689.229021203370, while the reference grid (grtol=16,590,Log3) given -5675.972103226070, there is a very huge gap up to 13.257 ha, and also the (adaptive 590 grid with GC) is -5679.926987199890, and also a huge gap 3.955 ha.
For reference, I also run several fixed agrid calculations, even the smallest 50 grid gives the reasonable results,the fixed 110 grid has the comparable total grid numbers with the defoult adaptive 590 grid, but gives relatively very accurate result.
And also I run some similar calculations with other Code like ORCA and PSI4 as references.
My system has three Cu atom and the others are NOH, the input file is below:
Please kindly review these results .
Qinqing
I have done a DFT calculation with defoult setup, I found that there are very huge/unbelieveable grid error with Defoult DFT Grid Setup in my system! Here list the results first as below table :
Code:
Code Type grtol agrid grid points Total Energy
MRCC Log3 10 fixed 50 76372 -5676.010829591810
MRCC Log3 10 fixed 110 166738 -5675.969887329390
MRCC Log3 10 fixed 194 293000 -5675.972227779470
MRCC Log3 10 fixed 302 454560 -5675.971662696870
MRCC Log3 12 fixed 590 1253299 -5675.972048400630
MRCC Log3 16 fixed 590 2034129 -5675.972103226070
MRCC Log3 10 adaptive 590 187420 -5689.229021203370 Defout
MRCC GC 10 fixed 302 419056 -5675.973355284910
MRCC GC 10 adaptive 590 174943 -5679.926987199890 Defout2
ORCA GC 4.34 fixed 110 46954 -5675.977396075450
ORCA GC 4.67 fixed 302 177579 -5675.973900705850 Defout
ORCA GC 5.34 fixed 590 513332 -5675.973710674200
ORCA GC 16 fixed 590 2199232 -5675.973585860790
PSI4 TREUTLER 50,110 50,110 149395 -5675.973764729270
PSI4 TREUTLER 75,302 75,302 614415 -5675.972381430370 Defout
PSI4 TREUTLER 99,590 99,590 1607883 -5675.972376036060
With defoult DFT grid setup(adaptive 590 grid with Log3), the TolE is -5689.229021203370, while the reference grid (grtol=16,590,Log3) given -5675.972103226070, there is a very huge gap up to 13.257 ha, and also the (adaptive 590 grid with GC) is -5679.926987199890, and also a huge gap 3.955 ha.
For reference, I also run several fixed agrid calculations, even the smallest 50 grid gives the reasonable results,the fixed 110 grid has the comparable total grid numbers with the defoult adaptive 590 grid, but gives relatively very accurate result.
And also I run some similar calculations with other Code like ORCA and PSI4 as references.
My system has three Cu atom and the others are NOH, the input file is below:
Code:
# DF-UKS
basis=def2-TZVP
dfbasis_scf=auto
scftype=UHF
calc=PBE
scfdamp=off
scfmaxit=200
mem=10000MB
charge=3
mult=4
unit=angs
geom=xyz
44
7 5.2546400000 8.7879900000 1.9674000000
29 6.1876400000 7.4209800000 0.9281700000
8 5.9609900000 8.7636300000 -1.0093400000
7 7.2062500000 6.1587000000 -0.1288100000
29 7.3537700000 6.7638700000 4.0054800000
8 5.8588100000 5.7621000000 4.6673400000
29 4.8554400000 5.0637600000 3.1158600000
8 6.3737500000 6.2511400000 2.4447200000
7 7.5938600000 7.4961400000 5.8747800000
7 8.2692300000 8.3646000000 3.1166000000
7 9.1037000000 5.3176100000 4.0944000000
7 4.1933600000 4.6772700000 1.2334800000
7 3.1254400000 5.0495300000 4.4521500000
7 5.3985200000 2.9326000000 3.4479700000
8 6.1268890000 3.7419500000 6.3654400000
1 5.7553500000 9.7317200000 -1.0148800000
1 6.3935300000 8.5976300000 -1.8851800000
1 6.1489200000 4.9919400000 5.2356000000
1 6.8234890000 3.7953000000 7.0776800000
1 5.9870390000 2.7887300000 6.2029500000
1 4.3850990000 8.4456530000 2.3909320000
1 5.8165480000 9.1544530000 2.7436990000
1 4.9881010000 9.6051270000 1.4071150000
1 6.7719830000 5.2301750000 -0.1727240000
1 7.3255460000 6.4562280000 -1.1034490000
1 8.1539940000 6.0055540000 0.2331350000
1 3.3726390000 5.2376130000 5.4300010000
1 2.4208710000 5.7526190000 4.2032990000
1 2.6310330000 4.1505310000 4.4583210000
1 6.2250910000 2.6416750000 2.9142870000
1 5.6125300000 2.7216180000 4.4289710000
1 4.6515910000 2.2821460000 3.1802310000
1 4.9474150000 4.6654520000 0.5378240000
1 3.7255310000 3.7677890000 1.1518990000
1 3.5153690000 5.3698770000 0.8968780000
1 9.2244800000 4.7807400000 3.2284560000
1 10.0020530000 5.7849640000 4.2593800000
1 9.0108970000 4.6215440000 4.8424350000
1 7.2108860000 6.8789150000 6.5993770000
1 8.5782030000 7.6413910000 6.1250730000
1 7.1353000000 8.4036800000 6.0117820000
1 8.3085530000 8.2870980000 2.0942870000
1 7.7970360000 9.2547160000 3.3099990000
1 9.2399400000 8.4924270000 3.4232900000
Please kindly review these results .
Qinqing
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Last edit: 5 years 1 month ago by houqq.
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- kallay
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- Mihaly Kallay
5 years 1 month ago #768
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic Very Huge Unbelieveable Grid Error under Defoult DFT Grid Setup
Dear Qinqing,
Thank you very much for calling our attention to this problem. The grid construction scheme has been rewritten. You will find a patch (integ.f) in the download area. Please recompile the program with this file.
Thank you very much for calling our attention to this problem. The grid construction scheme has been rewritten. You will find a patch (integ.f) in the download area. Please recompile the program with this file.
Best regards,
Mihaly Kallay
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