[Pw_forum] pseudo-potential from dacapo

loc duong ding mambom1902 at yahoo.com
Tue Mar 5 18:30:55 CET 2013


Dear QE users and developers,

I am trying to convert dacapo pp file to upf. Firstly, I try to use reform.x to change binary file of Dacapo to text file and change it back to binary again. Then, I try to use uspp2upf.x to convert it to upf. I see the error: "  At line 42 of file vanderbilt.f90 (unit = 1, file = '/home/users/dinhloc1984/back_up/campos-dacapo-pseudopotentials-2/psp/V/PZ/V_us_pz_13elec.txt')
Fortran runtime error: End of file" 

Can uspp2upf.x change Dacapo PP to UPF? I see a recommendation in QE forum. (http://www.democritos.it/pipermail/pw_forum/2007-July/006904.html) 
 
I try to get Vanadium PP with ultrasoft potential performed by LDA. I can not get it in QE website. Could anyone give me PP of Vanadium? I am sorry to ask you about this since I have no experience in PP generation. 

Thank you for all you help. 
  
Best regards, 
-----------------------------------------------
Dinh Loc Duong , Ph.D
Center for Integrated Nanostructured Physics, Institute of Basic Science, Sungkyunkwan Advanced Institute of Nanotechnology
Department of Energy Science
Sungkyunkwan University,
Suwon, 440-746, Korea 
Email: mambom1902 at yahoo.com, ddloc at skku.edu
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