[SIESTA-L] help about Zr pp with semicore
Dear Siesta user, I used atm attached to the siesta code to generate Zr pseudopotential with 4s4p as semicore, 4s24p64d04f05s2, the code tells me that 2*s in the configuration and stops, when I tried 5s24p64d24f0, the code just runs but the 5s2 potentials contains a ghost state that cannot be removed. Any suggestion for me? Regards Rongqin
Re: [SIESTA-L] grid2cube
Dear Rudy (and all), As far as I know, the format cube is only valid for orthogonal cells. There are other options to plot .RHO (and .DRHO, .VH, .VT, etc). Some of them are included in the siesta/Utils directory. Check the mailing-list history, because this is a frequent topic of discussion. You can also use the format of XCrysden (called xfs) to plot 3D surfaces. I attach a script similar to grid2cube.f, written in f77, that you can use in the same way as grid2cube. You can download XCrysden at: http://www.xcrysden.org/ Cheers, Miguel Missatge citat per Rudy Coquet [EMAIL PROTECTED]: Dear SIESTA users, I would like to know if there is an easy way to convert a .RHO file to a cube file? Usually grid2cube works fine but I have a non-orthogonal cell so I cannot use it. Thank you, Rudy Coquet Cardiff Universtity, UK. - This mail sent through IMP: http://horde.org/imp/
Re: [SIESTA-L] grid2cube
Hi Rudy, I have been using XCrysDen and I think it handles non-orthogonal cells, provided you supply the data in the XCrysDen format. At least I have been able to plot the charge density of a graphene sheet using it. You have to write a small fortran program to write the data in a readable format, but this is pretty easy to do. Try looking at the XXrysDen homepage: http://www.xcrysden.org Regards, Marcos On Mon, 2005-04-25 at 12:08, Rudy Coquet wrote: Dear SIESTA users, I would like to know if there is an easy way to convert a .RHO file to a cube file? Usually grid2cube works fine but I have a non-orthogonal cell so I cannot use it. Thank you, Rudy Coquet Cardiff Universtity, UK. -- Dr. Marcos Veríssimo Alves Departamento de Física Universidade Federal de São Carlos São Carlos, SP - Brasil http://joselitosn.df.ufscar.br/~dm/equipe/verissim.htm *** Dr. Marcos Verissimo Alves Physics Department Universidade Federal de Sao Carlos Sao Carlos, SP - Brazil http://joselitosn.df.ufscar.br/~dm/equipe/verissim-en.htm
