[CP2K-user] Energy does not converge with respect to CUTOFF
Dawid das
add... at googlemail.com
Tue Aug 6 17:02:10 UTC 2019
Dear All,
I wanted to converge my total energy based on a CP2K website tutorial, but
it doesn't
converge.
I use GAPW with BLYP/6-31G* method (see also input attached).
The results I got are also attached.
Could you give me any suggestions on that, please?
Best wishes,
Dawid Grabarek
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#The results of converging CUTOFF in MGRID for
1) 1gfl/neutral
REL_CUTOFF = 40
CUTOFF Energy GRID1 GRID2 GRID3 GRID4 CPU TIME CHANGE in ENERGY
=============================================================================
300 -1979.92837730116571 73720 20790 5743 18 219.37
350 -1979.92833015274732 70922 22880 6381 18 222.23 4.71484e-05
400 -1979.92809702154591 70328 23544 6375 24 332.39 2.33131e-04
450 -1979.92773450989262 68476 25156 6135 504 411.21 3.62512e-04
500 -1979.92793170538243 64490 26422 8855 504 419.45 -1.97195e-04
550 -1979.92800563726132 61502 26136 11889 744 385.16 -7.39319e-05
600 -1979.92786637427093 58450 28442 12629 750 449.75 1.39263e-04
650 -1979.92759330665990 55670 26731 17120 750 703.72 2.73068e-04
700 -1979.92773857285761 54854 26341 18086 990 620.02 -1.45266e-04
REL_CUTOFF = 60
CUTOFF Energy GRID1 GRID2 GRID3 GRID4 CPU TIME CHANGE in ENERGY
=============================================================================
300 -1979.92823589315640 79511 19770 978 12 185.57
350 -1979.92822051603389 76280 20224 3755 12 207.49 1.53771e-05
400 -1979.92805194708126 74370 21196 4687 18 246.17 1.68569e-04
450 -1979.92789239050535 73720 20790 5743 18 378.15 1.59557e-04
500 -1979.92793914744334 71628 22622 6003 18 315.60 -4.67569e-05
550 -1979.92798798079366 70992 22880 6381 18 389.10 -4.88334e-05
600 -1979.92786663512379 70328 23544 6375 24 345.65 1.21346e-04
650 -1979.92759163103051 68716 24916 6135 504 549.62 2.75004e-04
700 -1979.92759196511884 67300 24232 8235 504 571.71 -3.34088e-07
750 -1979.92760276063791 64490 26422 8855 504 778.92 -1.07955e-05
REL_CUTOFF = 100
CUTOFF Energy GRID1 GRID2 GRID3 GRID4 CPU TIME CHANGE in ENERGY
=============================================================================
300 -1979.92818470582779 91532 8235 498 6 281.31
350 -1979.92813551807967 87638 11889 738 6 218.36 4.91877e-05
400 -1979.92800297291092 83233 16288 738 12 325.80 1.32545e-04
450 -1979.92791559284342 81195 18086 978 12 311.31 8.73801e-05
500 -1979.92792498007930 79511 19770 978 12 332.78 -9.38724e-06
550 -1979.92795567149778 77517 18987 3755 12 403.16 -3.06914e-05
600 -1979.92788664405043 76280 19744 4229 18 548.57 6.90274e-05
650 -1979.92767272898641 74636 20936 4681 18 649.29 2.13915e-04
700 -1979.92767642571471 74370 20592 5291 18 592.03 -3.69673e-06
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