[SIESTA-L] Qtot convergence pb is back

Hello everybody, I've seen the posting by Salvador Barraza-Lopez of this April saying that, by moving from siesta1.3p to siesta-2.0, his SCF convergence problem WARNING: Qtot, Tr[D*S] = ... was gone. Well, not quite apparently: I'm using siesta-2.0.1 and stumbled on the same issue.

[SIESTA-L] Pseudo_for_C

Dear Siesta users, I am meeting some difficulty at creating a gga pseudo for C that include relativistic effects. In fact, I get an inconsistent behaviour in the log derivative for the channel l=0. The problem vanishes if I switch off the r flag. Here are some pieces of .inp files: 1.

Re: [SIESTA-L] Pseudo_for_C

Dear Alexandre, Why do you fix the radius of all the channels to the same value? In principle the matching radius is different for each angular momentum channel. Best regards, Eduardo On 15/10/2008, at 16:00, Alexandre Lebon wrote: Dear Siesta users, I am meeting some difficulty at

Re: [SIESTA-L] Pseudo_for_C

Alexandre, In this case you have been unlucky with the position in real space at which you compute the logarithmic derivative. If instead of r=3.00 you use, for example, r=2.50 (second line, to the right of tm2) you will see that it looks OK. More important than that, though, is that

[SIESTA-L] Strange problem about denchar

Hello, all, In my system, there are 88 atoms. After the SCF, I can get the right siesta.WFS file. I checked and everything is good. However, when I use denchar to get the wave functions, what I get in the siesta.CON.WF* files, the value for each grid point is all zero. By the way, the charge