Very Huge Unbelieveable Grid Error under Defoult DFT Grid Setup

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8 months 1 week ago - 8 months 1 week ago #760 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

File Attachment:

File Name: dft_grid.zip
File Size:11 KB
:
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:
# 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

File Attachment:

File Name: DFT_GRID.txt
File Size:61 KB
.

Qinqing
Attachments:
Last edit: 8 months 1 week ago by houqq.

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7 months 3 weeks ago #768 by kallay
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.

Best regards,
Mihaly Kallay

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