On Tue, May 12, 2020 at 7:08 AM Fariba Islam <ezq...@gmail.com> wrote:
> I wrote the following code for nscf calculation of a silicon supercell. > Why do I get > "c_bands: 2 eigenvalues not converged > c_bands: 1 eigenvalues not converged...." in my output file and the > calculation is not stopping > if it is not stopping, there is no problem. In a scf calculation, the iterative diagonalization starts from wavefunctions computed at the previous scf step and usually converges quickly. The maximum number of internal iterations is thus small (20 if I remember correctly). In a non-scf calculation, there isn't such a good starting point and iterative diagonalization sometimes does not converge for all eigenvalues in 20 iterations, but it is usually sufficient to repeat the diagonalization. Paolo &control > calculation = 'nscf' > restart_mode='from_scratch' > prefix = 'si_b' > outdir='./tmp/' > pseudo_dir='../pseudo/' > / > &system > ibrav=2, celldm(1) = 20.8218, > nat=16, ntyp=1, > ecutwfc=40 > ecutrho=160 > noinv=.true. > nosym=.true. > occupations='smearing' , smearing='gaussian',degauss=0.005 > / > &electrons > conv_thr=1e-8 > / > ATOMIC_SPECIES > Si 28.0855 Si_ONCV_PBE-1.0.upf > > ATOMIC_POSITIONS (alat) > Si 0.000000 0.000000 0.000000 > Si -0.374989 0.375011 0.375011 > Si -0.250000 0.250000 0.000000 > Si -0.624989 0.625011 0.375011 > Si 0.000000 0.250000 0.250000 > Si -0.374989 0.625011 0.625011 > Si -0.250000 0.500000 0.250000 > Si -0.624989 0.875011 0.625011 > Si -0.250000 0.000000 0.250000 > Si -0.624989 0.375011 0.625011 > Si -0.500000 0.250000 0.250000 > Si -0.874989 0.625011 0.625011 > Si -0.250000 0.250000 0.500000 > Si -0.624989 0.625011 0.875011 > Si -0.500000 0.500000 0.500000 > Si -0.874989 0.875011 0.875011 > > K_POINTS {automatic} > 12 12 12 0 0 0 > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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