[Pw_forum] Reg: Is Pseudopotential should be same for all elements?

Peram sreenivasa reddy peramsreenivas at gmail.com
Wed Feb 5 07:54:25 CET 2014


Dear Pwscf users and developers,

               In Quantum espresso i can get the same type Norm-Conserving
pseodopotentials for all the elements like case.pbe-mt_fhi.UPF. But in the
case of ultra soft pseudo potentials it is different. For example if my
system consist of Nb and Sn elements, i can get
Nb.pbe-nsp-van.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Nb.pbe-nsp-van.UPF>for
Nb element and
Sn.pbe-dn-rrkjus_psl.0.2.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Sn.pbe-dn-rrkjus_psl.0.2.UPF>,
Sn.rel-pbe-dn-rrkjus_psl.0.2.UPF<http://www.quantum-espresso.org/wp-content/uploads/upf_files/Sn.rel-pbe-dn-rrkjus_psl.0.2.UPF>for
Sn element. Different methods are used in developing these potentials.

             Now my question is, can i use these potentials in my
calculations?. If i use one NC and one ultrasoft what will happen?.

Thank you in advance...
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