>Is this for XAS? Yes, do you have any suggestions?
On Wed, Apr 14, 2010 at 4:00 AM, Jiayu Dai <daijiayu at nudt.edu.cn> wrote: Dear users, Recently, i am generating the PPs of Li with one core-hole in 1s state, for the usage of x-ray calculation. As a test, i firstly generated the GIPAW-UPF files of O according to the example: http://www-int.impmc.upmc.fr/~software/gipaw/instructions.html, and modified it as following: &input title = 'O' prefix = 'O' zed = 8.0 rel = 1 rlderiv = 2.0 beta = 0.5 eminld = -4.0 emaxld = +4.0 deld = 0.02 nld = 3 config = '1s1 2s2 2p4 3s-1 3p-1 3d-1' iswitch = 3 dft = 'PBE' / &inputp pseudotype = 3 lloc = 2 file_pseudopw = 'O_pbe.UPF' file_recon = 'O_pbe.recon' lgipaw_reconstruction = .true. tm = .true. / 5 2S 1 0 2.00 0.00 1.40000000000 1.60000000000 2S 1 0 0.00 0.05 1.20000000000 1.60000000000 2P 2 1 4.00 0.00 1.40000000000 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100415/31247dc2/attachment-0001.htm
