[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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