Re: [SIESTA-L] pseudopotential for Pt

ATOM, be careful about the format of the input file, it is quite rigid. Good luck Bozidar

Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?

Hi all, I forgot to mention that there is really a problem of infinite array of charged supercells if NetCharge is set to +1 or -1 when periodic boundary conditions are used. But there are terms which can overcome this problems if for example formation energies are calculated. Bozidar

Re: [SIESTA-L] how to dope a hole or electron in a bulk crystal?

plain why? Thanks Bozidar

[SIESTA-L] MOLEKEL

example to make H atoms smaller than C atoms since it would be much more realistic. Thanks Bozidar

Re: [SIESTA-L] formation energy

Dear Saswata, have a look at the attached document. Also look the following article PHYSICAL REVIEW B, VOLUME 64, 235204, it might help you. Good luck Bozidar Formation energy.doc Description: MS-Word document

Re: [SIESTA-L] Convergence vs MeshCutoff problem

GridSampling. Good luck Bozidar

Re: [SIESTA-L] Lattice parameter Pd

oscilate a bit but there was a nice discussion about this convergence tests some time ago, so you can check it. Good luck. Bozidar

Re: [SIESTA-L] Au 6s pseudopotential

ial. Hope this will help. Good luck. Bozidar

Re: [SIESTA-L] Pseudopotential help

s.rd.yahoo.com/mail/in/messengertagline/*http://in.messenger.yahoo.com> Hi Saswata, you are using 2s, 2p 3s and 3p as valence orbitals so you have to put 1 * *4instead of 1 3 Good luck. Bozidar

[SIESTA-L] atom program

comment would be helpful. Best regards Bozidar

Re: [SIESTA-L] pseudopotential problem

Hi Marcos thanks for your mail and sorry for not giving full information, I just wanted to keep mail as short as possible so people can go quickly through it. So, what I did is: I went to SIESTA webpage, then to LINKS and there you can find ABINIT with the list of pseudopotentials that Siest

[SIESTA-L] pseudopotential problem

heers, Bozo Taking nodenames from "/home/bozidar/Marshall/Bi_in_Si/244.node00.kcl.ac.uk.conf", number of nodes specified by -np /opt/scali/bin/mpimon -stdin all /home/bozidar/bin/siesta -- n02 1 n02 1 SIESTA 1.3-- [Release] (30 Jul 2003) Architecture : pgf90-mpich Compiler flag

Re: [SIESTA-L] pseudopotential

Dear Wu, thanks for a very quick response. GGA pseudopotential would be more preferable. But LDA is also ok. Thank you very much. Cheers Bozo

[SIESTA-L] pseudopotential

Dear Siesta users, I am supposed to do some calculations with Bismuth, so does anybody have a pseudopotential for it. Cheers Bozo