ok, i think i found the problem here. The old script "upf2plotcore.sh" can only be used for the GIPAW version 1. Now, we are using the version 2 and the data type is a little different. Therefore, the script can not recongize the key works in new version.
Besides, i found that in the *.wfc file, the data for 1s state is included. What i want to know is that if this file is the same as the one from "upf2plotcore.sh" script? That is to say, we can use this data in *.wfc when we generated the PPs with GIPAW to calculate the X ray absorption? Thanks a lot. Jiayu 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 1.60000000000 2P 2 1 0.00 0.05 1.20000000000 1.60000000000 3D 3 2 -2.00 0.15 1.40000000000 1.60000000000 &test / 4 2S 1 0 2.00 0.00 1.40 1.60 2P 2 1 4.00 0.00 1.40 1.60 3S 2 0 0.00 0.00 1.40 1.60 3P 3 1 0.00 -0.05 1.40 1.60 Then, i got the file of O_pbe.UPF successfully. As we can see, there is one hole in 1s state, and the number of valence electrons is also 7. However, when i used the command "upf2plotcore.sh" in XSpectra directory, there is no core states: "#number of core states 0 = " Since the x-ray calculation needs the file of *.wfc, i can not continue to do the calculation. So, is there anything i forgot? Besides, i also found the same problem for the GIPAW file of Be(Be.star1s-pz-n-vbc.UPF). What's the problem? I think there should be a lot of people having the experiences for generating the PPs with core-hole, so please give me some suggestions. Thanks a lot. Jiayu ---------------- ------------------------------------------- Jiayu Dai Department of Physics National University of Defense Technology, Changsha, 410073, P R China -----------------------------------------