Hi, It is incorrect, Opuim does support SIESTA .psf format. And it is much more advanced and easy to use than Atom.
The answer would be either to generate the Pseudopotential up to L=3 with Opium, or to specify your actual max L for KB projectors for each element.
From the manual: %block Ps.lmax Al_adatom 3 H 1 O 2 %endblock Ps.lmax -- Grigory Shamov Quan Phung wrote:
Hi, I don't understand how you can generate the psf file from Opium since it only supports *.recpot CASTEP *.fhi ABINIT *.ncpp PWSCF *.pwf Bh *.cpi FHI98md Please use Atom package (included in Siesta). Best, Quan 2012/3/7 Jian Lv <[email protected] <mailto:[email protected]>> Dear all, I generated a pseudopotential of Boron using the Opium. But Siesta can not read it. The error is : read_vps: ERROR: You must generate a pseudopotential read_vps: ERROR: for each L up to 3 Thanks for your any help! Regards Jian Lv 2012-03-07 ------------------------------------------------------------------------ Jian Lv
