Thanks On Tue, May 12, 2020 at 12:41 PM Paolo Giannozzi <[email protected]> wrote:
> On Tue, May 12, 2020 at 7:08 AM Fariba Islam <[email protected]> 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 [email protected] >> 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 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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