PCM: "Warning, element <?> <?> of SI too big: set to zero"

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Craig
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Joined: 07 Nov 2017, 13:35
First name(s): Craig
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PCM: "Warning, element <?> <?> of SI too big: set to zero"

Post by Craig » 08 Nov 2017, 12:45

Good afternoon Dalton-users

Forgive what may be a Dalton-newbie question but I have several warnings of this type:

...
..... DONE GENERATION CAVITY .....
Warning, element 2 157 of SI too big: set to zero
Warning, element 11 185 of SI too big: set to zero
Warning, element 99 54 of SI too big: set to zero
Warning, element 100 67 of SI too big: set to zero
...

from this input file:

**DALTON INPUT
.OPTIMIZE
*PCM
.SOLVNT
CLFORM
*PCMCAV
**WAVE FUNCTIONS
.DFT
KT3
**END OF DALTON INPUT

What is the problem here?

Thank-you,
Craig.
Attachments
test4.out
Output file with PCM-related warnings.
(121.74 KiB) Downloaded 160 times

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magnus
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Country: Norway

Re: PCM: "Warning, element <?> <?> of SI too big: set to zero"

Post by magnus » 21 Nov 2017, 12:42

I believe it is because the tesselation is bad. Sometimes it helps to use

Code: Select all

*PCMCAV
.AREATS
0.3
If that doesn't help, I suggest that you take a look at section 14.1 in the Dalton manual.

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