The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

Hello Adriano, I'm forwarding this to the whole forum, as it looks wierd 
to me:

in the case prtstm 1, everything should be fixed except the occupations, 
and hence the correct tolerance is tolwfr. Strangely, in the input 
checking for prtstm, if tolwfr is below 1.0e-6 then it exits... This 
should not be an error, but it is in chkinp.F90 and the automatic test 
uses 1.0e-6.

Set tolwfr to 1.0e-6 and it will run. There should not be any error 
associated with this, as the wavefunctions are already there, and only the 
density for the correct states needs to be output. We want to avoid abinit 
making any erroneous re-convergence of the wavefunctions, but still, 
tolwfr should not be producing an error if it's 1.0e-18 (a common non-zero 
value). Xavier?

Bye

Matthieu

--
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Matthieu Verstraete               mailto:verstraete@pcpm.ucl.ac.be 
PCPM, Boltzmann, pl. Croix du Sud, 1            tel: 010/ 47 33 59
B-1348 Louvain-la-Neuve  Belgium                fax: 010/ 47 34 52