[CP2K:6049] free/2d boundary, charge, and poisson solvers

[hut... at chem.uzh.ch]

Hi

1) you have it right. Energies should be comparable, if you have
   the same number of electrons (pseudopotentials).
2) there are no general rules. Use as much empty space as possible.
   MT needs more space than the Wavelet solver. Check the
   literature for more and detailed information.

regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: sungen... at gmail.com
Sent by: cp... at googlegroups.com
Date: 01/29/2015 07:49AM
Subject: [CP2K:6049] free/2d  boundary,  charge, and poisson solvers

Hello everyone, 

        I met problems on calculations of charged systems by cp2k.

        I am familiar with VASP and GAUSSIAN.  GAUSSIAN could take care of charged systems naturally for the atomic basis set.  But it's not easy to study charged systems In VASP for the plane wave basis set. Taking care of charged systems in VASP needs much corrections to give reasonable results, and the energy for charged systems is useless sometimes
. 
        I notice that, CP2K supplies several POISSON solvers to handle this problem. But I am not understand the usage of the poisson solvers.
        My first question is,  though I set up a  free boundary in cp2k (PERIODIC NONE in DFT ),   I still have to create a box for my calculations. This box (unit cell) is only used for representing grids for the plane waves and gaussians ? Am I right ? So the energy of a isolated systems  from cp2k should be comparable with that from  GAUSSIAN , especially for charged systems ( I mean, are they representing the same physical identity ?)

        Secondly,  what' the general rule to set the parameters for charged free boundary and 2d systems in cp2k ? the only thing for consideration is poisson solvers ? How could I  choice different solvers ?

      Thank you for any suggestions !

Geng Sun
        




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