Search found 84 matches

by Katharina Doblhoff
Fri Aug 25, 2017 12:16 pm
Forum: The CASINO program
Topic: varmin gives NaN
Replies: 12
Views: 58923

Re: varmin gives NaN

Dear Pablo! One last question (actually not related to NaNs any more, but to your suggestion of using the casl): If I specify the rule 1-1=2-2 (and not 1=2) in the e-e-n term, I always get a problem with the parameters: [REDO_GAUSSIAN_ELIMINATION] non-linear parameters produce 2 zero(es) in the coef...
by Katharina Doblhoff
Thu Aug 24, 2017 3:00 pm
Forum: The CASINO program
Topic: varmin gives NaN
Replies: 12
Views: 58923

Re: varmin gives NaN

Dear Neil,
Thanks for elaborating!
I will play a bit with my system...
Best,
Katharina
by Katharina Doblhoff
Thu Aug 24, 2017 2:07 pm
Forum: The CASINO program
Topic: varmin gives NaN
Replies: 12
Views: 58923

Re: varmin gives NaN

Dear Neil, dear Pablo, thank you for your replies. You got me confused in several points: 1.) When you say: " to be consistent with one's choice of cutoff lengths", you mean: "Use the same cutoffs for all calculations when taking energy differences", right? 2.) Whenever I tried t...
by Katharina Doblhoff
Thu Aug 24, 2017 9:09 am
Forum: The CASINO program
Topic: varmin gives NaN
Replies: 12
Views: 58923

Re: varmin gives NaN

Dear Pablo, I haven't tried to fix the cutoffs, because the entire reason why I am running varmin is to optimize those. In emin, I have not seen this problem, but what I have seen is that I needed to move to a newer lapack version that has an updated SVD that allows for more cycles. Madmin, I have n...
by Katharina Doblhoff
Thu Aug 24, 2017 8:10 am
Forum: The CASINO program
Topic: varmin gives NaN
Replies: 12
Views: 58923

varmin gives NaN

Dear all, I have a system that kind of likes to diverge in varmin, suddenly giving NaN for all coefficients (after doing a few successful optimization steps), giving me the following warning (which, I believe is just a consequence of all Jastrow parameters being NaN - or is it the other way round???...
by Katharina Doblhoff
Fri Aug 11, 2017 8:31 am
Forum: The CASINO program
Topic: envmc matrix inversion not converged
Replies: 1
Views: 24379

Re: envmc matrix inversion not converged

I solved the issue: It seems to be a problem with early lapack versions...
So in case anybody else stumbles into this issue: Try using newer libraries!
by Katharina Doblhoff
Wed Jul 12, 2017 3:30 pm
Forum: The CASINO program
Topic: Invalid shell type specified in basis
Replies: 4
Views: 31372

Re: Invalid shell type specified in basis

Ah, sorry. You are in casino already. As I said before, you may need to change the casino code... The problem lies in the gaussian.f90 file. Do you have a version of CASINO where you can access the source code? If Albert is sure that his f terms are correct, then it should be safe to comment the lin...
by Katharina Doblhoff
Wed Jul 12, 2017 2:36 pm
Forum: The CASINO program
Topic: Invalid shell type specified in basis
Replies: 4
Views: 31372

Re: Invalid shell type specified in basis

The solution is actually in the error message. aug-ccp-vTZ for Li contains d and f shells. These are not supported by the converter. There are 4 solutions to this: a.) Kick out the d and f function of your basis set and redo the MCSCF calculation (but this may lower the accuracy of your MCSCF calcul...
by Katharina Doblhoff
Tue Jul 11, 2017 2:59 pm
Forum: The CASINO program
Topic: envmc matrix inversion not converged
Replies: 1
Views: 24379

envmc matrix inversion not converged

Dear Casino users! I have a system for which I constantly get the message Warning: [EMIN_MATRIX_ALGEBRA] Could not invert S (stage 1). when performing an emin optimization of the Jastrow. Looking at the code, this error is thrown if the divide and conquer algorithm in the singular value decompositio...
by Katharina Doblhoff
Sat Jan 07, 2017 5:36 pm
Forum: The CASINO program
Topic: runqmc stops without any error.
Replies: 7
Views: 39188

Re: runqmc stops without any error.

Please give more detais.
What is the last output it gives and what is the input? How do you know that it stops before the end?
Thanks