Dear all
While doing Density of states calculation for a semiconductor with an impurity
i am facing the following problem. I am calculating for a supercell of 128
atoms. The scf calculations are done and then the DOS calculations starts and
below is the lower portion of the *.dos.out file.
????
The potential is recalculated from file??? ??? ? sic.rho
???? Starting wfc are atomic
???? total cpu time spent up to now is??? 32932.47 secs
???? Band Structure Calculation
???? Davidson diagonalization with overlap
???? WARNING:??? ?47 eigenvalues not converged
???? WARNING:??? ?11 eigenvalues not converged
???? WARNING:??? ? 7 eigenvalues not converged
???? WARNING:??? ? 6 eigenvalues not converged
???? WARNING:??? ? 3 eigenvalues not converged
???? WARNING:??? ? 3 eigenvalues not converged
???? WARNING:??? ?47 eigenvalues not converged
???? WARNING:??? ?12 eigenvalues not converged
???? WARNING:??? ? 4 eigenvalues not converged
???? WARNING:??? ? 2 eigenvalues not converged
???? WARNING:??? ? 2 eigenvalues not converged
???? WARNING:??? ?47 eigenvalues not converged
???? WARNING:??? ? 8 eigenvalues not converged
???? WARNING:??? ? 2 eigenvalues not converged
???? WARNING:??? ? 1 eigenvalues not converged
This warning messages continues for around 4 /5 days and then either it stops
the calculation or it writes all the expected oputput files but the DOS curve
obtained is wrong.
?can anybody please advise? no this.
regards
Padmaja
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