Hi Ma Xiao, I did not mean what you wrote. The p-channel needs to be there to describe *unoccupied* states. What I meant is that its energy is far above those at the HOMO and LUMO; so that populating it with a large number of electrons really *excites* the atom *beyond a reasonable electronic transfer*; ie, that occurring in a material under normal conditions. In other words, if your transferability test did not crash with ~1 electron transfer, you can be certain your test is meaningful. If it fails for extremely large electron transfer into the p-channel, I tried to give you an idea of what may be going on: Is that huge transfer realistic and meaningful?
Best regards, -Salvador. ----- Original Message ----- From: max...@umich.edu To: siesta-l@uam.es Sent: Thursday, February 25, 2010 11:55:29 AM GMT -05:00 US/Canada Eastern Subject: Re: [SIESTA-L] About Pseudopotential test So you mean the 6p orbit is not appropriate to be used in the pseudopotential generation? On Thu, 25 Feb 2010 11:33:32 -0500 (EST), "Barraza-lopez, Salvador" <s...@mail.gatech.edu> wrote: > Well, the promotion of electrons has as it underlying motivation the change > in occupations in real materials. I think some of the occupation changes in > your list, such as 6s1 5d5 6p5, would be unphysical... would not be > surprised if in those cases you face an error. Remember that in the pseudo > the 6p orbital may be too close to the energy zero (in other words, in your > original pseudo generation the 6p channel may be really close to become > unbounded). Fractional occupations and up to 1 or 2 electron promotion > would make sense, in my opinion. I don't know if somebody else in the list > has more experience in the issue though. > > Best regards, > -Salvador. > > ----- Original Message ----- > From: max...@umich.edu > To: "Siesta l" <siesta-l@uam.es> > Sent: Thursday, February 25, 2010 11:07:08 AM GMT -05:00 US/Canada Eastern > Subject: [SIESTA-L] About Pseudopotential test > > > Hi,all > i was trying to test the pseudopotential of gold. The energy level for > gold is 4f14,5d10,6s1, and in the test you have to promote the electrons > from one level to another, so I was wondering what configuration of energy > level to use and how many? i have tried to use the 6 following > configurations: 6s1 5d10,6s1 5d9 6p1,6s1 5d8 6p2,6s1 5d7 6p3,6s1 5d6 > 6p4,6s1 5d5 6p5,6s1 5d4 6p6,6s0 5d10 6p1. However,error turns up.Does > anybody know this? > > Xiao -- Salvador Barraza-Lopez Postdoctoral Fellow School of Physics Georgia Institute of Technology Room N205 837 State Street Atlanta, Georgia 30332-0430 U.S.A Tel: (404) 894-0892 Fax: (404) 894-9958
