[Wien] the total energy from GGA+U calculations

2012-12-13 Thread Rolando Larico Mamani
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

[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

2009-12-02 Thread Rolando Larico Mamani
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

[Wien] LDA+U and Supercell: TETRA or ROOT in case.in2c?

2009-12-01 Thread 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