Re: [SIESTA-L] Symmetries

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

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

, 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

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

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

), 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

), 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

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

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

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 ?!

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

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

Re: [SIESTA-L] Ga pseudopotential

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

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