Dear wien2k users,
Can we reliable in the total energy from GGA+U calculations to obtain
the formation energies?
With regards,
--
Rolando L. Mamani
Universidade de S?o Paulo
S?o Paulo-SP, Brasil.
This message was sent using
approximation, the ORB using the density matrix of the
LAPWDM.
The subroutines that generate the density matrix are related directly to TETRA
in the LAPW2?
If they are related. How the they are related?
Thank you,
Rolando.
___
Rolando Larico Mamani
,
--
Rolando Larico Mamani
Departamento de F?sica dos Materiais e Mec?nica
Instituto de F?sica, Universidade de S?o Paulo
Cidade Universit?ria CEP 05508-090
Caixa Postal 66318
S?o Paulo, SP, Brasil
e-mail: rlarico at if.usp.br
This message
3 matches
Mail list logo