[QE-users] Ensemble_DFT simulation

[KRISHNENDU MUKHERJEE]

Dear Community, 



Few days back I wrote to this forum regarding the zero values of the eigenvalues: 

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When I practised the example 08 given in CPV/examples, I got the note: 

NOTE : eigenvalues are not computed without ortho 

And the reported eigenvalues are all zeros. 

However, in the given reference output the note is not there. Also, the eigen values are non-zero. 

Please suggest to solve the problem. 

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To solve it, I think, one may do few steps of orthogonalization = 'Gram-Schmidt', and then using the autopilot mode change it to "orthogonalization = 'ortho'. 

By doing so, on_step 6, I got the values of the eigenvalues. 



In the reference example08, the eigenvalues at the end of step 5 were: 



Eigenvalues (eV), kp = 1 , spin = 1 



-9.73 -8.12 -3.55 -2.45 -2.45 -1.20 -1.20 0.82 



After Autopilot on_step 6, to orthogonalization = ‘ortho’, at the end of 10 step the eigenvalues I got is: 



STEP: 10 0.00 

Eigenvalues (eV), kp = 1 , spin = 1 

-9.75 -8.13 -3.56 -2.46 -2.46 -1.21 -1.21 0.93 


I hope in this way the cp.x runs with correct eigenvalues as compared to what might be happening with orthogonalization = 'Gram-Schmidt', only. 




Thanking you, 

Regards, 

Krishnendu 


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