in order to run yambo (gw) calculations, I am previously doing the ground state of a couple of oxides
by means of quantum-espresso. Since the full-shell semicore states are needed for gw when using pseudopotentials
(ie for copper, 3s2 3p6 3d10 4s1, 19 electron out of 29 need pseudising), it is a bit more restrictive selecting a pseudo
than for ground state and DFT
I am planning to do oxides that include Cu, O, B, Cr, and Mg, for which I have found GTH norm-conserving pseudopotentials (19, 6, 3, 14, 10 electrons respectively), in the website of Mathias Krack, to which I arrived via the abinit.org webpage
What is the best/simplest way to convert my abnit/cp2k formatted pseudopotentials (GTH) as provided by Mathias Krack
into the UPF format required by quantum espresso?
thanks in advance
Manuel
Dr Manuel Pérez Jigato, Chargé de Recherche
Luxembourg Institute of Science and Technology (LIST)
Materials Research and Technology (MRT)
41 rue du Brill
L-4422 BELVAUX
Grand-Duché de Luxembourg
Tel (+352) 47 02 61 - 584
Fax (+352) 47 02 64
e-mail [email protected]
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