On Wed, 3 Aug 2005 02:21:28 +0900, Min Seung Kyu <[EMAIL PROTECTED]> wrote:
>Dear SIESTA users, > >I generated a pseudopotential for S like following > >===================== >#2345678901234567890123456789012345 > pe S Pseudopotential > tm2 > S car > 0.0 0.0 0.0 > 3 3 > 3 0 2.00 0.00 > 3 1 6.00 0.00 > 3 2 0.00 0.00 > 1.50 1.50 1.50 0.00 0.00 >#2345678901234567890123456789012345678901234567890 >====================== > >And I runned siesta program using this peudopotential. >However I got this ERROR message in atom.f procedure: > >====================== >atom: Called for S (Z = 16) > >read_vps: Pseudopotential generation method: >read_vps: ATM3 Troullier-Martins > >read_vps: Pseudopotential generated from a relativistic atomic calculation >read_vps: There are spin-orbit pseudopotentials available >read_vps: Spin-orbit interaction is not included in this calculation > >read_vps: Valence configuration (pseudopotential and basis set >generation): >3s( 2.00) rc: 1.50 >3p( 6.00) rc: 1.50 >Total valence charge: 8.00000 > >read_vps: Pseudopotential includes a core correction: >read_vps: Pseudo-core for xc-correction > >atom: Pseudopotential generated from an ionic configuration >atom: with net charge-2.00 >comcore: Pseudo-core radius Rcore= 0.000000 > >xc_check: Exchange-correlation functional: >xc_check: Ceperley-Alder >V l=0 = -2*Zval/r beyond r=118.7963 > ~~~~~~~~~~ >V l=1 = -2*Zval/r beyond r=118.7963 > ~~~~~~~~~~ >All V_l potentials equal beyond r= 1.4767 >This should be close to max(r_c) in ps generation >All pots = -2*Zval/r beyond r=118.7963 >Using large-core scheme for Vlocal > >atom: Estimated core radius 118.79627 >atom: Maximum radius for 4*pi*r*r*local-pseudopot. charge 118.79627 > CHOVERLP: THE NUMBER OF INTEGRATION POINTS MUST BE INCREASED >chovrlap: rmx,rmax = 237.792532 32.169909 >Stopping Program >===================== > >I don't know why I got such a large r value, r=118.7963, which should be a >few number. >Does anyone tell me why? > >Sincerely, Min. > > >-------------------------------Sig.----------- >Dept. of Chemistry, POSTECH > >Min Seung Kyu > >---------------------------------------------- Dear Min, I reply to a old post concerning the generation of a pseudo potential for sulfur. It seems to me that the main mistake is the number of electrons you put in your pseudo especially on the 3p states. That is like an Argon configuration. Maybe it explain the abnormal value you get for the Vlocal potential Best regards, Alexandre
