Opened 10 years ago

Closed 5 years ago

Last modified 5 years ago

#66 closed defect - convergence (fixed)

excessive electron density convergence failures

Reported by: Gary J. Ferland Owned by: peter
Priority: major Milestone: c13 release
Component: ionization convergence Version:
Keywords: convergence failures Cc:

Description

the attached sim was reported on the yahoo group by kawata daisuke on 2008 April 11. it fails on the c07 end of life version and in c08. Robin reported it worked in newmole. it would be good to fix if this can be done without too much effort but could be ignored and fixed by adopting newmole

Attachments (1)

daisuke.in (256 bytes) - added by Gary J. Ferland 10 years ago.

Download all attachments as: .zip

Change History (7)

Changed 10 years ago by Gary J. Ferland

Attachment: daisuke.in added

comment:1 Changed 9 years ago by peter

Owner: changed from nobody to peter
Status: newassigned

comment:2 Changed 8 years ago by Gary J. Ferland

Milestone: C08.01C10 branch

comment:3 Changed 8 years ago by rjrw

I can't remember reporting it working on newmole... It certainly isn't now (@ r3620).

This appears to be due to EdenError?( n1 ) being multi-valued: see the electron density convergence track on failure.

   ConvEdenIoniz: brent fails
1.365992163089566e+02 -2.305586007422164e+00
1.391247212545181e+02 5.701953904662901e+00
1.378619687817374e+02 4.577811068269341e+00
1.372305925453470e+02 3.879465195438314e+00
1.369149044271518e+02 3.397895511861321e+00
1.367570603680542e+02 3.042099354053931e+00
1.366781383385054e+02 2.763206407820803e+00
1.366386773237310e+02 2.533578199084502e+00
1.366189468163438e+02 2.337401962886531e+00
1.366090815626502e+02 2.165495726986165e+00
1.366041489358034e+02 2.012374529227998e+00
1.366016826223800e+02 1.874638603686435e+00

Adding "no molecules" means the problem does not occur.

This suggests that it will be difficult to fix this problem without merging the electron density equilibrium solution in with the other population solutions.

comment:4 Changed 6 years ago by Ryan Porter

Works without a hitch on newmole r5249.

comment:5 Changed 5 years ago by Ryan Porter

Resolution: fixed
Status: assignedclosed

Still works fine in r6328. No problems; finishes in about 4 minutes on my laptop.

comment:6 Changed 5 years ago by Ryan Porter

Milestone: C10 branchc13 release

Milestone C10 branch deleted

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