[SIESTA-L] Problem with writing bands

Dear All, I have a problem with writing bands when I go above a certain number of orbitals for the system. The error message is that the record to be written to .bands is too long and the .bands file remains empty. Have you experienced this? It is independent on number of k points. I believe

Re: [SIESTA-L] Crazy SCF with vanadium

-Original Message- From: Siesta, Self-Consistent DFT LCAO program, http://www.uam.es/siesta [mailto:[EMAIL PROTECTED] On Behalf Of [EMAIL PROTECTED] Sent: 6. november 2008 17:59 To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Crazy SCF with vanadium Deal All, I know tried to

Re: [SIESTA-L] Crazy SCF with vanadium

PROTECTED] On Behalf Of Joachim Fürst Sent: 5. november 2008 11:06 To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Crazy SCF with vanadium Dear All, The V3p are included in the PS I used (it should be anyway!!). So, yes, I agree, it is best to have it in there. I also agree that the SCF

Re: [SIESTA-L] Crazy SCF with vanadium

://www.uam.es/siesta [mailto:[EMAIL PROTECTED] On Behalf Of [EMAIL PROTECTED] Sent: 5. november 2008 10:48 To: SIESTA-L@listserv.uam.es Subject: Re: [SIESTA-L] Crazy SCF with vanadium Quoting Joachim Fürst [EMAIL PROTECTED]: Dear all, I followed the discussion about the vanadium deposited

[SIESTA-L] Crazy SCF with vanadium

Dear all, I am doing a relaxation with vanadium on graphene, and the scf loop goes crazy: siesta: iscfEharris(eV) E_KS(eV)FreeEng(eV) dDmaxEf(eV) siesta:1 -97094.38150 -99070.91635 -99070.91635 39.07032 -4.23154 timer: Routine,Calls,Time,% = IterSCF

Re: [SIESTA-L] Crazy SCF with vanadium

, Marcos Vous avez écrit / You have written / Lei ha scritto / Você escreveu... Joachim Fürst Dear all, I am doing a relaxation with vanadium on graphene, and the scf loop goes crazy: siesta: iscfEharris(eV) E_KS(eV)FreeEng(eV) dDmax Ef(eV) siesta:1 -97094.38150