[QE-users] (no subject)

[Peshal Karki]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201112/5babb311/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: nscf.in
Type: application/octet-stream
Size: 903 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20201112/5babb311/attachment.obj>