[Wien] cohesive energy
Claudio de Oliveira
claudio at fisica.ufmg.br
Wed Sep 3 00:37:23 CEST 2003
Dear Wien2k users,
I am trying to calculate the total energy for one Al atom.
I used faq's instructions for the cohesive energy.
Recently, I calculated the total energy for one As atom, and it is
all right. But for one Al atom the following warning message occurs in
al.scf file and the total energy did not converge .
:SUM : SUM OF EIGENVALUES = -16.183059
:GMA : POTENTIAL AND CHARGE CUT-OFF 14.00 Ry**.5
:WARN : RESULT OF INTEGRATION: 8.00000; SHOULD BE: 9.00000
Energy to separate semicore and valencestates: -0.53970
:NOE : NUMBER OF ELECTRONS = 9.000
I checked the al.outputst and there is not charge outside the sphere.
I would be grateful if you could tell me What I have to do in this
situation.
Thank you very much.
Claudio de Oliveira
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