It usually has to do with the cutoff radii. Have you check the ABINIT pseudo posted on the SIESTA webpage? I must say there is a long story on this issue; look at posts from 2004 and before. There is a recent paper where a proper mechanism for building basis sets was proposed:
Phys. Rev. B 79, 075441 (2009) Optimal strictly localized basis sets for noble metal surfaces Sandra García-Gil, Alberto García, Nicolás Lorente, and Pablo Ordejón In our own experience, for Au, you may need to build your own pseudo (and basis set), just as you are doing. But I wonder if you have determined that the standard pseudo on the database is good or not for your purposes. That would be a better starting point. Good luck. -Salvador. ----- Original Message ----- From: max...@umich.edu To: siesta-l@uam.es Sent: Wednesday, February 24, 2010 6:04:12 PM GMT -05:00 US/Canada Eastern Subject: Re: [SIESTA-L] Error for pseudopotential generation Hi,Barraza-lopez This is what the error says in the OUT file. I am not quite understand what it means. Au pseudopotential generation: Troullier-Martins nl s eigenvalue rc cdrc delta Requested rc inside node ! ** rzero, rextr, rc_input: 0.308 0.475 0.000 rc changed to 0.458 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 3d -0.5 -207.314092 0.457483 0.442433 6.485119 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 rcond too small: 9.131111527746443E-008 3d 0.5 -204.843645 0.457483 0.422404 6.664435 Requested rc inside node ! ** rzero, rextr, rc_input: 0.260 0.432 0.000 rc changed to 0.415 error in pseud2 - nonconvergence in finding starting delta for angular momentum 3 stop parameter =824 On Wed, 24 Feb 2010 17:36:46 -0500 (EST), "Barraza-lopez, Salvador" <s...@mail.gatech.edu> wrote: > Hi Ma Xiao, > Mind the spacing. You can take a pseudo file from the examples directory > and replace the numbers and labels you want. That way you ensure having a > *format* the ATOM program will understand: ATOM does not have the FDF > features that SIESTA has, so you have to not add a single more nor a > single less space in the inp file. > > > Now, if you are certain you are complying with the proper format of the > inp file, get into the directory pg.sh has generated for you, and look > inside the OUT file in there. That file will provide you with more info on > where the problem is coming from. > > Best regards. > -Salvador. > > > ----- Original Message ----- > From: max...@umich.edu > To: siesta-l@uam.es > Sent: Wednesday, February 24, 2010 5:24:25 PM GMT -05:00 US/Canada Eastern > Subject: [SIESTA-L] Error for pseudopotential generation > > > Hi, all: > When I run the program to get the pseudopotential of Au atom, I found > the error below. > > cp: cannot stat `VPSOUT': No such file or directory > cp: cannot stat `VPSFMT': No such file or directory > ==> Output data in directory Au.tm2 > ==> Pseudopotential in Au.tm2.vps and Au.tm2.psf (and maybe in > Au.tm2.xml) > > I cannot find the files of Au.tm2.vps and Au.tm2.psf. Here's my input > file. Does anyone know the reason? > # > # Au pseudopotential generation > # > pg gold > tm2 1.44 > n=Au c=ca > 0.0 0.0 0.0 0.0 0.0 0.0 > 12 4 > 5 2 10.00 0.00 > 5 3 0.00 0.00 > 6 0 1.00 0.00 > 6 1 0.00 0.00 > 2.59 2.59 2.59 2.71 0.0 0.0 > > #23456789012345678901234567890123456789012345678901234567890
