On Fri, 2008-06-06 at 13:59 -0600, M Bharat Kumar wrote:
> Hi Siesta users,
>
> I need help in making siesta work with fractional electrons in valence
> orbitals. I am attaching input for atom program and input & output of
> siesta. I was not able to understand the warning messages in siesta
> output.
> Any help is appreciated and thanks in advance.
>
> Bharat
I'm not sure what you mean by fractional electrons ... do you mean you
want to set NetCharge in your system to some non-integer (which is
totally allowed and I do it all the time), or some kind of excited
charge-neutral state with a fraction of an electron excited? Anyway, I
made a different pseudopotential and your input .fdf worked, so the
problem is most likely in your pseudo definition. Here's what I tried:
pe Gold
tm2 4.0
n=Au c=pbr
0.0 0.0 0.0 0.0 0.0 0.0
124
60 1.00 0.00
61 0.00 0.00
52 10.00 0.00
53 0.00 0.00
2.00 2.50 1.00 2.00 1.00 1.40
#23456789012345678901234567890123456789012345678901234567890
I changed:
* c=pbr (was c=pb, you probably want relativistic corrections enabled
for gold).
* Changed the population of the valence orbitals (you might not need to
mess around with exciting the pseudopotential populations to get a
decent excited state calculation, your mileage may vary and I've never
calculated gold before, let alone in bizarre charge states).
* Messed around with the r_c values. Your pseudofunctions were
overshooting the all-electron charge density peaks. ATOM produces .gps
files which you can feed into gnuplot to get .ps files with pretty
graphs showing how well each L channel in your pseudo corresponds to
their all-electron analogs. I picked new r_c values from these graphs.
Any combination of these changes may be what you need to make your
calculation work, so good luck with that.
Edan.
