[ase-users] bug report ASE

[Bjork, Jonas]

Hi again,

The gui problem has also been fixed. The problem was that  whenthe gui realise calculation is spin-polarised t it tries to read the contribution of the atoms contributions to the total magnetic moments. By default these are not calculated in VASP, except if you set certain parameters in the INCAR. The get_magnetic_moments method in VASP returned an error if these parameters are not set. I changed it so that the calculator returns None instead of the error, so now it shouldn't crash. 

Thanks for reporting this.

Cheers,
Jonas

________________________________________
From: ase-users-bounces at listserv.fysik.dtu.dk [ase-users-bounces at listserv.fysik.dtu.dk] On Behalf Of Kurt Lejaeghere [Kurt.Lejaeghere at UGent.be]
Sent: 27 October 2010 18:33
To: ase-users at listserv.fysik.dtu.dk
Subject: [ase-users] bug report ASE

Dear ASE mailing list users

during my first uses of ASE I stumbled upon two presumable bugs:

- the gui is not able to visualize atoms if they have been given a
magnetic moment (reloading the system and removing the magnetic moment
works however)
- for the implementation of VASP (VASP.py), ICHARG is a (integer)
number, not a boolean

With kind regards

Kurt Lejaeghere
Ghent University, Belgium


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