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check your structure.<br>
stefano<br>
<br>
On 05/16/2011 11:17 AM, swapnil chandratre wrote:
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cite="mid:BANLkTi=Zoc4t-MU4SJRCP5jCKRr00dnKnA@mail.gmail.com"
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<pre wrap="">Hi,
I am trying to relax graphene ribbon, the set up runs for long time and I
notice
Self-consistent Calculation
iteration # 1 ecut= 60.00 Ry beta=0.30
Davidson diagonalization with overlap
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
c_bands: 1 eigenvalues not converged
ethr = 1.00E-06, avg # of iterations = 18.8
I think there is error somewhere due to which takes time for it to converge,
could anyone suggest what parameters would affect this.
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