Hello, The criteria you chose look wierd and overly tight: conv_thr=1e-20 and ecutwfc=200 ecutrho=800. They are unusual parameters for common calculations.
Have you run the examples given with the QE distribution to get acquainted to ab initio techniques? They are helpful when starting ab initio calculations. Regarding your question, browse the QE mailing-list, as this question as been asked many, many times: https://www.mail-archive.com/[email protected]/ <https://www.mail-archive.com/[email protected]/> HTH, Pascal Boulet — Professor in computational materials - DEPARTMENT OF CHEMISTRY University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 Email : [email protected] <mailto:[email protected]> > Le 13 mai 2020 à 21:18, Fariba Islam <[email protected]> a écrit : > > Dear all, > My conv_thr=1e-20 and ecutwfc=200 ecutrho=800 > My nscf calculation is crashing with the error > > task # 10 > from c_bands : error # 1 > too many bands are not converged > > How can I solve ? > > On Tuesday, May 12, 2020, Fariba Islam <[email protected] > <mailto:[email protected]>> wrote: > Thanks > > On Tue, May 12, 2020 at 12:41 PM Paolo Giannozzi <[email protected] > <mailto:[email protected]>> wrote: > On Tue, May 12, 2020 at 7:08 AM Fariba Islam <[email protected] > <mailto:[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 > <http://www.max-centre.eu/quantum-espresso>) > users mailing list [email protected] > <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <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 > <http://www.max-centre.eu/quantum-espresso>) > users mailing list [email protected] > <mailto:[email protected]> > https://lists.quantum-espresso.org/mailman/listinfo/users > <https://lists.quantum-espresso.org/mailman/listinfo/users>_______________________________________________ > 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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