<div dir="ltr"><div>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</div><div><br></div><div>Paol<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, Mar 31, 2020 at 9:52 AM <<a href="mailto:mkondrin@hppi.troitsk.ru">mkondrin@hppi.troitsk.ru</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear QE Developers and Users!<br>
<br>
When launching epsilon.x after scf run with nspin=2 I have got an error <br>
"bad bands number" although the same calculations for spin unpolarized <br>
calculations completes OK. My QE version is 6.4. The example input files <br>
are below.<br>
<br>
I have found that increasing nbnd parameter to twice as large number (that <br>
is nbnd=240 in the example below) aloows one to avoid this error. So I <br>
simply commented out the check of bands number in the epsilon.x code. This <br>
also solves my problem.<br>
<br>
Sincerely yours,<br>
M. Kondrin<br>
<br>
#<a href="http://scf.in" rel="noreferrer" target="_blank">scf.in</a><br>
&control<br>
title='GeV3H2 TDDFT props',<br>
calculation='scf',<br>
prefix='gev3h2',<br>
disk_io='low',<br>
pseudo_dir = '../../../../QE/pseudo',<br>
outdir='./tmp'<br>
/<br>
&SYSTEM<br>
ibrav = 0<br>
A = 7.56616<br>
nat = 53<br>
ntyp = 3<br>
tot_charge=-2,<br>
ecutwfc=70,<br>
nspin=2,<br>
tot_magnetization=0,<br>
occupations='fixed',<br>
nbnd=120<br>
/<br>
&electrons<br>
mixing_beta = 0.7,<br>
conv_thr = 1.0d-6<br>
/<br>
&ions<br>
/<br>
&cell<br>
/<br>
ATOMIC_SPECIES<br>
Ge 73. Ge.pbe-mt_fhi.UPF<br>
C 12. C.pbe-mt_fhi.UPF<br>
H 1.01 H.pbe-mt_fhi.UPF<br>
<br>
K_POINTS {Gamma}<br>
<br>
CELL_PARAMETERS (alat= 14.29797028)<br>
1.017268700 0.000966298 -0.001276172<br>
0.509471188 0.880497388 -0.001276172<br>
0.507868198 0.293217841 0.838703908<br>
<br>
ATOMIC_POSITIONS (crystal)<br>
Ge 0.030176730 0.053156603 0.041666667<br>
C 0.339908341 -0.004633174 -0.011768993<br>
C 0.660599947 -0.006910063 -0.006729167<br>
C -0.000457701 0.001992166 0.668790467<br>
C 0.663957422 -0.007183033 0.353505398<br>
C 0.002429970 0.661897060 0.336749457<br>
C 0.333251116 0.667546805 0.332866839<br>
C 0.666870377 0.667773394 0.332963326<br>
C 0.335418462 0.331461365 0.000834511<br>
C 0.663274875 0.354933130 -0.007069496<br>
C 0.333102298 -0.001079778 0.330162200<br>
C 0.002942686 0.661030547 0.670114003<br>
C 0.004630479 0.338493709 0.657033452<br>
C 0.331879118 0.332848285 0.666332211<br>
C 0.665920813 0.333088498 0.667953085<br>
C -0.013745535 -0.003011939 0.348514247<br>
C 0.332436215 0.002337467 0.663352392<br>
C 0.334816038 0.662930722 0.002745506<br>
C 0.675328893 0.659398752 0.001209447<br>
C 0.666876571 -0.000038910 0.667481514<br>
C 0.002724484 0.670973412 0.004393570<br>
C 0.333135665 0.666691617 0.667510819<br>
C 0.667302097 0.666041411 0.667309037<br>
C 0.001571177 0.334667054 0.333270037<br>
C 0.336541956 0.330626528 0.331882294<br>
C 0.665918954 0.332907549 0.332005117<br>
C 0.412359921 0.080608849 0.078939763<br>
C 0.086345273 0.097078869 0.734819086<br>
C 0.744839624 0.078702855 0.426299882<br>
C 0.080995867 0.750897118 0.419980941<br>
C 0.416641716 0.750197668 0.415822514<br>
C 0.750485049 0.751454216 0.417001122<br>
C 0.090243396 0.422733386 0.090062500<br>
C 0.423934581 0.408004440 0.082123887<br>
C 0.728400204 0.420058458 0.090402830<br>
C 0.422302786 0.080390647 0.413219331<br>
C 0.084413111 0.750231035 0.753171133<br>
C 0.090516367 0.419375912 0.729827935<br>
C 0.415559939 0.416462956 0.750370007<br>
C 0.750425784 0.417414379 0.751328216<br>
C 0.081341168 0.083791035 0.414542867<br>
C 0.421436273 0.080903363 0.746583877<br>
C 0.420402612 0.748517295 0.080587828<br>
C 0.751871968 0.747914872 0.082498823<br>
C 0.748666279 0.081762157 0.750063296<br>
C 0.087966508 0.743424992 0.095102326<br>
C 0.415786528 0.750082218 0.750466495<br>
C 0.752706805 0.746791377 0.751451039<br>
C 0.083372243 0.416456762 0.415851819<br>
C 0.417291922 0.416031236 0.416024296<br>
C 0.750244835 0.417412520 0.415380248<br>
H 0.031525882 0.371888089 0.028431477<br>
H 0.711445245 0.051807451 0.054901857<br>
<br>
#<a href="http://epsilon.in" rel="noreferrer" target="_blank">epsilon.in</a><br>
&inputpp<br>
calculation = 'eps'<br>
prefix='gev3h2',<br>
outdir='./tmp'<br>
/<br>
&energy_grid<br>
smeartype='gaussian'<br>
intersmear=0.1<br>
wmin=0.0<br>
wmax=15.0<br>
nw=1000<br>
/<br>
<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>Phone +39-0432-558216, fax +39-0432-558222<br><br></div></div></div></div></div>