It seems to me that the check leading to the error message is not correct for LSDA: the number of bands must be sufficient to accommodate up- or down-spin electrons, not all of them
Paol On Tue, Mar 31, 2020 at 9:52 AM <[email protected]> wrote: > Dear QE Developers and Users! > > When launching epsilon.x after scf run with nspin=2 I have got an error > "bad bands number" although the same calculations for spin unpolarized > calculations completes OK. My QE version is 6.4. The example input files > are below. > > I have found that increasing nbnd parameter to twice as large number (that > is nbnd=240 in the example below) aloows one to avoid this error. So I > simply commented out the check of bands number in the epsilon.x code. This > also solves my problem. > > Sincerely yours, > M. Kondrin > > #scf.in > &control > title='GeV3H2 TDDFT props', > calculation='scf', > prefix='gev3h2', > disk_io='low', > pseudo_dir = '../../../../QE/pseudo', > outdir='./tmp' > / > &SYSTEM > ibrav = 0 > A = 7.56616 > nat = 53 > ntyp = 3 > tot_charge=-2, > ecutwfc=70, > nspin=2, > tot_magnetization=0, > occupations='fixed', > nbnd=120 > / > &electrons > mixing_beta = 0.7, > conv_thr = 1.0d-6 > / > &ions > / > &cell > / > ATOMIC_SPECIES > Ge 73. Ge.pbe-mt_fhi.UPF > C 12. C.pbe-mt_fhi.UPF > H 1.01 H.pbe-mt_fhi.UPF > > K_POINTS {Gamma} > > CELL_PARAMETERS (alat= 14.29797028) > 1.017268700 0.000966298 -0.001276172 > 0.509471188 0.880497388 -0.001276172 > 0.507868198 0.293217841 0.838703908 > > ATOMIC_POSITIONS (crystal) > Ge 0.030176730 0.053156603 0.041666667 > C 0.339908341 -0.004633174 -0.011768993 > C 0.660599947 -0.006910063 -0.006729167 > C -0.000457701 0.001992166 0.668790467 > C 0.663957422 -0.007183033 0.353505398 > C 0.002429970 0.661897060 0.336749457 > C 0.333251116 0.667546805 0.332866839 > C 0.666870377 0.667773394 0.332963326 > C 0.335418462 0.331461365 0.000834511 > C 0.663274875 0.354933130 -0.007069496 > C 0.333102298 -0.001079778 0.330162200 > C 0.002942686 0.661030547 0.670114003 > C 0.004630479 0.338493709 0.657033452 > C 0.331879118 0.332848285 0.666332211 > C 0.665920813 0.333088498 0.667953085 > C -0.013745535 -0.003011939 0.348514247 > C 0.332436215 0.002337467 0.663352392 > C 0.334816038 0.662930722 0.002745506 > C 0.675328893 0.659398752 0.001209447 > C 0.666876571 -0.000038910 0.667481514 > C 0.002724484 0.670973412 0.004393570 > C 0.333135665 0.666691617 0.667510819 > C 0.667302097 0.666041411 0.667309037 > C 0.001571177 0.334667054 0.333270037 > C 0.336541956 0.330626528 0.331882294 > C 0.665918954 0.332907549 0.332005117 > C 0.412359921 0.080608849 0.078939763 > C 0.086345273 0.097078869 0.734819086 > C 0.744839624 0.078702855 0.426299882 > C 0.080995867 0.750897118 0.419980941 > C 0.416641716 0.750197668 0.415822514 > C 0.750485049 0.751454216 0.417001122 > C 0.090243396 0.422733386 0.090062500 > C 0.423934581 0.408004440 0.082123887 > C 0.728400204 0.420058458 0.090402830 > C 0.422302786 0.080390647 0.413219331 > C 0.084413111 0.750231035 0.753171133 > C 0.090516367 0.419375912 0.729827935 > C 0.415559939 0.416462956 0.750370007 > C 0.750425784 0.417414379 0.751328216 > C 0.081341168 0.083791035 0.414542867 > C 0.421436273 0.080903363 0.746583877 > C 0.420402612 0.748517295 0.080587828 > C 0.751871968 0.747914872 0.082498823 > C 0.748666279 0.081762157 0.750063296 > C 0.087966508 0.743424992 0.095102326 > C 0.415786528 0.750082218 0.750466495 > C 0.752706805 0.746791377 0.751451039 > C 0.083372243 0.416456762 0.415851819 > C 0.417291922 0.416031236 0.416024296 > C 0.750244835 0.417412520 0.415380248 > H 0.031525882 0.371888089 0.028431477 > H 0.711445245 0.051807451 0.054901857 > > #epsilon.in > &inputpp > calculation = 'eps' > prefix='gev3h2', > outdir='./tmp' > / > &energy_grid > smeartype='gaussian' > intersmear=0.1 > wmin=0.0 > wmax=15.0 > nw=1000 > / > > _______________________________________________ > 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
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