[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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20130305/aaf0f5ca/attachment.html>
More information about the users
mailing list