The ABINIT Users Mailing List ( CLOSED )

[verstraete@pcpm.ucl.ac.be]

To Ronqin:

The thermostat on the electronic degrees of freedom is needed only in the 
CP type MD, in which the ground state of the electrons is not actually 
calculated. In Abinit, the SCF GS _is_ recalculated. If you want a finite 
electronic temperature the best is to use occopt 3 and tsmear = your 
temperature in Hartree.

Nevertheless, abinit remains quite a bit slower than cpmd for larger 
systems. We all agree on that... I wonder how the forces are coming in 
PAW?

Matthieu



--
===================================================================
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