Re: [SIESTA-L] Symmetries

2007-06-13 Thread Adam Gali
of symmetries of molecules and particles in order to reduce the number of particles in SIESTA? If so, have any of you done this before? Best regards Zoya --- Dr. Gali ÁdámAdam Gali, PhD

[SIESTA-L] Matrix diagonalization: an 8x speed-up of the exact DFT-calculation

2007-05-17 Thread Adam Gali
1 atoms directly by exact DFT (with supercomputers). Yours, Adam --- Dr. Gali ÁdámAdam Gali, PhD Budapesti Műszaki és Department of Atomic Physics

Re: [SIESTA-L] SCF convergence problem on large system

2007-04-26 Thread Adam Gali
, Adam --- Dr. Gali ÁdámAdam Gali, PhD Budapesti Műszaki és Department of Atomic Physics, Gazdaságtudományi Egyetem, Budapest University of Technology

Re: [SIESTA-L] A question about local magnetic moment

2007-04-24 Thread Adam Gali
way. Any tips? Look at the definition of Bader-charge as I already suggested before. Yours, Adam --- Dr. Gali ÁdámAdam Gali, PhD Budapesti Műszaki és Department

Re: [SIESTA-L] net charge calculation

2007-04-19 Thread Adam Gali
opposite what Mulliken-charges would indicate. I suggest to implement and use Bader-charges for analyses which DOES NOT depend on the basis set. Yours, Adam Gali Species: Si Atom Qatom Qorb 3s 3s 3py 3pz 3px 3py 3pz 3px 3Pdxy 3Pdyz

Re: [SIESTA-L] optimization of the lattice constant of GaN:Wurtzitestructure

2007-04-10 Thread Adam Gali
), and look at what is happening during optimization without any constraints. If everything seems to be fine then you can switch to wurtzite GaN and re-check everything. Yours, Adam Gali I want to optimize the lattice constant of GaN of Wurtzite structure.Since the u fractional coordinate

Re: [SIESTA-L] Restrict geometry optimization

2007-03-29 Thread Adam Gali
), then for very simple lattice (to compute the symmetric stress tensor) and, then to apply for your problem. Yours, Adam --- Dr. Gali ÁdámAdam Gali, PhD Budapesti Műszaki és

Re: [SIESTA-L] Restrict geometry optimization

2007-03-27 Thread Adam Gali
of structural relaxtion taking into account the symmetry of the system and how to use them? Thanks a lot in advance. --- Dr. Gali ÁdámAdam Gali, PhD Budapesti Műszaki és

Re: [SIESTA-L] Qtot SWCNT+F

2007-02-08 Thread Adam Gali
in other occupation but if the delocalization is strong then you will have this smearing effect even at 10 K. If you set T= 0K, however, can lead to convergency problems because your system is metallic. Yours, Adam Gali

Re: [SIESTA-L] Gold band structure

2006-08-29 Thread Adam Gali
30x30x30?) Yours, Adam Gali --- Dr. Gali ÁdámAdam Gali, PhD Budapesti Műszaki és Department of Atomic Physics, Gazdaságtudományi Egyetem, Budapest

Re: [SIESTA-L] E_tot E_KS ?!

2006-06-28 Thread Adam Gali
3328.182 2.528 174369.96 -12981.33431 -12982.302273328.182 2.346 What is the physical meaning of that??? Sincerely, Alexander --- Dr. Gali ÁdámAdam Gali, PhD

Re: [SIESTA-L] Mulliken population

2005-07-20 Thread Adam Gali
. Yours, Adam Gali --- Dr. Gali ÁdámAdam Gali, PhD Budapesti Mûszaki és Department of Atomic Physics, Gazdaságtudományi Egyetem, Budapest University

Re: [SIESTA-L] Ga pseudopotential

2005-07-18 Thread Adam Gali
Dear Siesta users/developers, has anybody a well-tested Ga-pseudopotential for me? Ga with 4s^2 4p^1 with nlcc or Ga with d-semicore states with the corresponding basis for 3d are also appreciated. Yours, Adam Gali

[SIESTA-L] fractional valence for H

2005-06-13 Thread Adam Gali
Dear Users/Developers of SIESTA, I would like to ask whether is it possible to use fractional valence charge for H (Zval=0.75 instead of 1.0, for instance)? It would be neccesary to saturate the dangling bonds at partially ionic surface. Yours, Adam Gali