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 it
-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 r
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
http://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
st of luck,
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)
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,% = IterSCF1
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