I have been doing geometry optimization using optimized orbitals with old version. I always defined the orbitals with this representation: >> Si Si8.0-s32p32d1 Si_CA But when I do it with new version I get this error: >>Not enough data for PAO (/gpfs/sfihome/harefi/openmx3.6/DFT_DATA11//PAO/Si8.0.pao) I used also the new representation scheme (http://www.openmx-square.org/openmx_man3.6/node56.html) that in my case i used: >> Si Si8.0-s3>2p3>2d1>1 Si_CA11 >> also Si Si8.0-s3>2p3>2d1 Si_CA11 but got another error: >> Format error in Definition of Atomic Species Any advise would be highly appreciated.
Re: Definition of Orbitals in version 3.6( No.1 )
Date: 2011/11/14 17:19
Please consult the input file, Methane_OO.dat, shown in the manual.