[Pw_forum] core-hole states in PPs of GIPAW-UPF files.

[Jiayu Dai]

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

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Jiayu Dai
Department of Physics
National University of Defense Technology, 
Changsha, 410073, P R China
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