[Pw_forum] Pseudopotential for Mg-PBE in upf file

[Nguyen Ngoc Ha]

Dear Paolo,
Thanks for your kindness. I'v just created a new PBE-PP from your input then tested to calculate lattice parameters of MgO (cubic), k-points = 6x6x6, Ecut = 25 ryd; here are results:
 
Using PBE-PP:                                        a = 4.144 angstroms
Using PBE-PP (modiffied from PW91-PP): a = 4.180 angstroms
Experimental data:                                   a = 4.211 angstroms
 
Best Regards,

Nguyen, Ngoc Ha
Hanoi National University of Education
Faculty of Chemistry
Department of Physical Chemistry
Tel: Office: 04/8330842
Home: 04/7891674
Mobile: 0989133436


 


      
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