LSDALTON LDA calculation in VTZ: wrong nb of electrons

This section is no longer in use. If you found a bug, please file an issue on the Dalton or LSDalton GitLab.
Locked
erebolini
Posts: 1
Joined: 11 Feb 2015, 10:01
First name(s): Elisa
Last name(s): Rebolini
Affiliation: UiO
Country: Norway

LSDALTON LDA calculation in VTZ: wrong nb of electrons

Post by erebolini » 11 Feb 2015, 13:17

When I run a simple LDA calculation with VTZ or bigger basis sets I have the following error:
Wrong number of electrons in XC. Calculation aborted.
in the optimization of the first density for the H1 operator
Number of electrons from numerical integration: 4825.688233
Number of electrons from orbital occupations: 14.000000
It does not occur with VDZ basis or with the PBE functional for the systems I tested (NH3, C2H2, H2O)
I tried different builds with/without mpi with 32/64 bit integers and with gnu/intel compiler.
I also tried .PSFUN and .XCFUN options but the problem remains whatever the options...
I join my input and output files
--
Elisa Rebolini

tkjaer
Posts: 300
Joined: 27 Aug 2013, 20:35
First name(s): Thomas
Last name(s): Kjaergaard

Re: LSDALTON LDA calculation in VTZ: wrong nb of electrons

Post by tkjaer » 12 Feb 2015, 15:52

The bug is now fixed and the new 2015 release of DALTON will contain the bug fix.

Locked

Who is online

Users browsing this forum: No registered users and 1 guest