Re: [SIESTA-L] evs V curve

Many Thanks for your reply. Sorry to trouble you but I have not not got the way by which I have to apply this command means from where I will startwhere I will make the changes. Could you please explain me in details. with regards Sonia Mehra - Original Message From: Marcel Mohr [EMAIL

[SIESTA-L] Wrong Results with pathscale compil

Hello, we found a bug where compiling Siesta-2.0 [1] with pathf90-3.1 results in a wrong values for the ion-ion energy and ion-electron energy. Convergence is normal (same number auf steps and so on) and also the result for electron-electron interaction is correct. So we think the Self

Re: [SIESTA-L] evs V curve

On Fri, 9 May 2008, Sonia Mehra wrote: Many Thanks for your reply. Sorry to trouble you but I have not not got the way by which I have to apply this command means from where I will startwhere I will make the changes. 1.) If you have specified lattice vectors and atomic cordinates relative

Re: [SIESTA-L] Wrong Results with pathscale compil

Hello, I'm currently running in two different computers with different architecture, in the first one I compile SIESTA (2.0) with pathf90-2.4 and in the second one I use XLF compiler. In the tests I've carried out I get the same ion-ion energy. At the end of the DM self-consistency the

Re: [SIESTA-L] determining Fermi energy

I'm sorry, I should have answered before! I think that your pseudocode is right. That is what siesta does in order to obtain the position of the Fermi level. Best regards, Eduardo On 02/05/2008, at 20:03, David Strubbe wrote: Ebrahim, No I never received any response, but I recently

Re: [SIESTA-L] Overestimation of optimized lattice constant for SmTe

On 03/05/2008, at 12:39, Nidhi Sharma wrote: Hi to all, I am trying to compute the energy for different lattice constant to get the E vs V graph (in B1 phase of Smte using LDA). For this I have selected the range from 5.5 to 7.5 Ang in steps of 0.05. After Murnaghan fit optimize

Re: [SIESTA-L] multiple-zeta

Hi, If you are using the latest version of siesta you should use another diagonalization scheme. Try changing the following options (they are fdf booleans: .true. or .false. )in your fdf: Diag.AllInOne(default false, change to true) DivideConquer (default true, change to false)

Re: [SIESTA-L] cell optimization with fixed angles

Hi, Yes it is possible, but you should write your own constraint subroutine. Take a look at the example in Src/constr.f Regards Eduardo On 06/05/2008, at 10:52, eb na wrote: Hello dear Siesta community, How can I optimize the atomic coordinates and cell sizes while keeping the cell

Re: [SIESTA-L] Overestimation of optimized lattice constant for SmTe

I would say that for LDA overestimation of lattice constant is not OK. (Although I cannot guarantee that this is the case for SmTe) Normally, LDA lattice constant should be 1% smaller than expt, while in GGA up to 2% overestimation is OK. Otherwise, try other set of parameters.