Hello, I was doing an nscf calculation after getting a smooth output from scf calculation of cubic CsPbI3 structure. But I encountered an error in the output file of nscf calculation as below.
Error in routine c_bands (1):
too many bands are not converged
Then I tried increasing ecutwfc value and decreasing conv_thr but it did
not help. Then I changed the diagonalization from 'david' to 'cg'. Though
it finished the nscf calculation and showed the Fermi energy but still many
lines in output saying
c_bands: 2 eigenvalues not converged
c_bands: 3 eigenvalues not converged
c_bands: 3 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
c_bands: 2 eigenvalues not converged
c_bands: 4 eigenvalues not converged
c_bands: 2 eigenvalues not converged
Please help me. What should I do ?
I have attached the nscf input file with cg diagonalisation.
Thank you.
With regards
Peshal Karki
nscf.in
Description: Binary data
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