[Pw_forum] upf2plotcore.sh new version

[Jiayu Dai]

Dear Matteo,

Thanks for your new script, but where can we get it? Is it in the cvs version?

By the way, i have a problem for the GIPAW PPs. If we want to use a PPs with all electrons in the valence, for example, for He with 2 elelctrons, or Li with 3 electrons in the valence, the GIPAW PPs are then without core orbitals. In this case, we can not get the wave functions anyway, therefore we can not did the calculation of XSpectra. How can we solve this problem?

For example, for Li, we can get the NCPPs with GIPAW as follows:

 &input
   title   = 'Li'
   prefix  = 'li'
   zed     = 3.0
   rel     = 1
   beta    = 0.5
   rlderiv = 2.5
   eminld  = -4.0
   emaxld  = 4.0
   deld    = 0.01
   nld     = 2
   iswitch = 3
   config  = '1s1.0 2s1.00 2p-2.0'
   dft     = 'PBE'
 /
 &inputp
   pseudotype            = 2
   lloc                  = 1
   tm                    = .true.
   file_pseudopw         = 'Li.pbe.gipaw.UPF'
   file_recon            = 'Li.pbe.gipaw.rec' 
   lgipaw_reconstruction = .true.
   upf_v1_format = .true. 
 /
5
1S  1  0  1.00  0.00  0.75  0.75
1S  1  0  0.00  0.05  0.75  0.75
2S  1  0  1.00  0.00  0.75  0.75
2S  1  0  0.00  0.05  0.75  0.75
2P  2  1 -2.00  0.15  0.75  0.75
 &test
 /
3
1S  1  0  1.00  0.00  0.75  0.75
2S  1  0  1.00  0.00  0.75  0.75
2P  2  1 -2.00  0.15  0.75  0.75


In the cases of high pressure and high temperature, we have to consider all electrons. It gives me a lot of puzzle. 

Thank you very much.

Jiayu

Date: Fri, 16 Apr 2010 16:55:31 +0200
From: Matteo Calandra 
Subject: [Pw_forum] upf2plotcore.sh new version (Jiayu-Day)
To: pw_forum at pwscf.org
Message-ID: <4BC87A63.30507 at impmc.jussieu.fr>
Content-Type: text/plain; charset=ISO-8859-1; format=flowed

Dear Jiayu-Day

I have just committed a new version of the upf2plotcore.sh
script that extracts core-wavefunctions from upf version 1
and upf version 2.
Thanks to Ari Seitsonen providing the script.

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