Dear Andrei, Thank you very much for your assistance. It seems that I overlooked the option that you pointed out.
But, still there is a problem. WaveFuncKPoints block does allow to specify the k-points at which wavefunctions are calculated. This is how we can control this aspect at the stage of main Siesta program. But what if I simply do not know the whole band structure before running Siesta which means that I do not know the numbers of wavefunctions that I am potentially interested in (e.g. I am interested in the bands in vicinity of Fermi level but I do not know its value and numbers and values of the corresponding eigenstates). Also, before having the whole band structure calculated it is hard to determine in which k-points I want the wavefunctions to be calculated. For this reason, I thought that we could first let Siesta calculate the whole picture, then visualize the Band Structure and only after that decide which k-points and which eigenstates we are interested in. In other words, we could perform the control at the stage of using Denchar utility without reducing the outcome of calculations from Siesta. Does it make sense? Besides this issue I am not quite sure that I understand the meaning of option NumberOfEigenStates (*integer*). There is a restriction on that integer number (greater than the number of occupied states and less than the number of basis functions). How can I know the number of occupied states (even at T=0) before the calculation of Fermi level and "HOMO" band are done? I suppose that this question is related to the above mentioned. I would be very obliged if you could explain this aspect and help me with my initial problem. Best regards, Artem On Sat, May 28, 2011 at 3:52 AM, <[email protected]> wrote: > > > > > Now MY QUESTION: how to control k-point in which I want the wavefunctions > > to > > be calculated, and also how to control the number of eigenstate (fist, > > 31st, > > etc), for a given k-point, for which I want the wavefunction to be > > calculated? Does anybody know how to perform that controlling? > > Dear Artem, > I think, the description of the block > > WaveFuncKPoints > > contains the information you searches? > (k-points AND wavefunc. numbers to store) > > Best regards > > Andrei Postnikov > > > > > Many thanks for any help and your time, > > > > Artem > > > >
