[Pw_forum] Problem with Bi2Se3 SCF converge

[WF]

Hello everyone,

         I am doing calculation of Bi2Se3 with vdW-DF functional, but it
really hard to converge. After several iterations it keeps to prompt things
like:

 

     iteration # 58     ecut=    60.00 Ry     beta=0.70

     CG style diagonalization

     c_bands:  1 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  2 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  2 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  1 eigenvalues not converged

     c_bands:  2 eigenvalues not converged

     c_bands:  2 eigenvalues not converged

     c_bands:  2 eigenvalues not converged

     c_bands:  2 eigenvalues not converged

         

and will not converge in 1000 iteration.

 

         But the calculation of LDA and PBE can converge, however. All
pseudo-potential is generated by ld1.x with same parameters except
functional.

 

         I have tried to change some parameter in SCF but it doesn't seem to
be helpful. Is there any suggestion for this problem?

 

         Thanks.

 

F,Wu

 

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F, Wu

College of Chemistry and Molecular Engineering

Peking University

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