<html><head></head><body><div style="color:#000; background-color:#fff; font-family:Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:13px"><div id="yui_3_16_0_ym19_1_1493224067725_10003">Dear QE users,</div><div id="yui_3_16_0_ym19_1_1493224067725_10019"><br></div><div id="yui_3_16_0_ym19_1_1493224067725_10020">I encountered an error while using plotband.x.</div><div id="yui_3_16_0_ym19_1_1493224067725_10056">Below is my input file for the nscf calculation and the output on the terminal while using plotband.x.</div><div id="yui_3_16_0_ym19_1_1493224067725_10090">NB I generated the kpoint from xcrysden. <br></div><div id="yui_3_16_0_ym19_1_1493224067725_10110" dir="ltr">&CONTROL<br id="yui_3_16_0_ym19_1_1493224067725_10236"> calculation = "bands",<br id="yui_3_16_0_ym19_1_1493224067725_10237"> pseudo_dir = '/home/omamu/QE/espresso-5.0.1/pseudo/',<br id="yui_3_16_0_ym19_1_1493224067725_10238"> outdir = "./tmp",<br id="yui_3_16_0_ym19_1_1493224067725_10239"> Prefix = 'RbSe'<br id="yui_3_16_0_ym19_1_1493224067725_10240"><br id="yui_3_16_0_ym19_1_1493224067725_10241"> /<br id="yui_3_16_0_ym19_1_1493224067725_10242"> &system<br id="yui_3_16_0_ym19_1_1493224067725_10243"> ibrav = 2,<br id="yui_3_16_0_ym19_1_1493224067725_10244"> celldm(1) = 14.943953118,<br id="yui_3_16_0_ym19_1_1493224067725_10245"> nat = 2,<br id="yui_3_16_0_ym19_1_1493224067725_10246"> ntyp = 2,<br id="yui_3_16_0_ym19_1_1493224067725_10247"> ecutwfc = 70,<br id="yui_3_16_0_ym19_1_1493224067725_10248"> nspin = 2,<br id="yui_3_16_0_ym19_1_1493224067725_10249"> nbnd = 8,<br id="yui_3_16_0_ym19_1_1493224067725_10250"> starting_magnetization(1)=0.5<br id="yui_3_16_0_ym19_1_1493224067725_10251"> starting_magnetization(2)=0.5<br id="yui_3_16_0_ym19_1_1493224067725_10252"> occupations = 'smearing',<br id="yui_3_16_0_ym19_1_1493224067725_10253"> smearing = 'methfessel-paxton',<br id="yui_3_16_0_ym19_1_1493224067725_10254"> degauss = 0.05,<br id="yui_3_16_0_ym19_1_1493224067725_10255"> /<br id="yui_3_16_0_ym19_1_1493224067725_10256"> &electrons<br id="yui_3_16_0_ym19_1_1493224067725_10257"> mixing_beta = 0.3,<br id="yui_3_16_0_ym19_1_1493224067725_10258"> diagonalization = 'david'<br id="yui_3_16_0_ym19_1_1493224067725_10259"> /<br id="yui_3_16_0_ym19_1_1493224067725_10260">ATOMIC_SPECIES<br id="yui_3_16_0_ym19_1_1493224067725_10261"> Rb 85.4678 Rb.pbe-mt_fhi.UPF<br id="yui_3_16_0_ym19_1_1493224067725_10262"> Se 78.9600 Se.pbe-van.UPF<br id="yui_3_16_0_ym19_1_1493224067725_10263"><br id="yui_3_16_0_ym19_1_1493224067725_10264">ATOMIC_POSITIONS<br id="yui_3_16_0_ym19_1_1493224067725_10265"> Rb 0.00 0.00 0.00<br id="yui_3_16_0_ym19_1_1493224067725_10266"> Se 0.25 0.25 0.25<br id="yui_3_16_0_ym19_1_1493224067725_10267">K_POINTS<br id="yui_3_16_0_ym19_1_1493224067725_10360">26<br id="yui_3_16_0_ym19_1_1493224067725_10361"> 0.250 0.500 0.750 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10362"> 0.300 0.500 0.700 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10363"> 0.350 0.500 0.650 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10364"> 0.400 0.500 0.600 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10365"> 0.500 0.500 0.550 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10366"> 0.500 0.500 0.500 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10367"> 0.400 0.400 0.400 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10368"> 0.300 0.300 0.300 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10369"> 0.200 0.200 0.200 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10370"> 0.100 0.100 0.100 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10371"> 0.000 0.000 0.000 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10372"> 0.100 0.000 0.100 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10373"> 0.200 0.000 0.200 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10374"> 0.300 0.000 0.300 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10375"> 0.400 0.000 0.400 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10376"> 0.500 0.000 0.500 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10377"> 0.500 0.050 0.550 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10378"> 0.500 0.100 0.600 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10379"> 0.500 0.150 0.650 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10380"> 0.500 0.200 0.700 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10381"> 0.500 0.250 0.750 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10382"> 0.475 0.275 0.750 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10383"> 0.450 0.300 0.750 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10384"> 0.425 0.325 0.750 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10385"> 0.400 0.350 0.750 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10386"> 0.375 0.375 0.750 1.00<br id="yui_3_16_0_ym19_1_1493224067725_10387"></div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10388"><br></div><div dir="ltr"><br></div><div dir="ltr"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10428">plotband.x<br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10445">Input file > RbSe_ZnS_up<br id="yui_3_16_0_ym19_1_1493224067725_10625">Reading 8 bands at 26 k-points<br id="yui_3_16_0_ym19_1_1493224067725_10626">Range: -12.3940 5.7450eV Emin, Emax > -12.3940 5.7450<br id="yui_3_16_0_ym19_1_1493224067725_10627">high-symmetry point: 0.2500 0.5000 0.7500 x coordinate 0.0000<br id="yui_3_16_0_ym19_1_1493224067725_10628">high-symmetry point: 0.4000 0.5000 0.6000 x coordinate 0.2121<br id="yui_3_16_0_ym19_1_1493224067725_10629">high-symmetry point: 0.5000 0.5000 0.5500 x coordinate 0.2121<br id="yui_3_16_0_ym19_1_1493224067725_10630">high-symmetry point: 0.5000 0.5000 0.5000 x coordinate 0.2121<br id="yui_3_16_0_ym19_1_1493224067725_10631">high-symmetry point: 0.0000 0.0000 0.0000 x coordinate 1.0782<br id="yui_3_16_0_ym19_1_1493224067725_10632">high-symmetry point: 0.5000 0.0000 0.5000 x coordinate 1.7853<br id="yui_3_16_0_ym19_1_1493224067725_10633">high-symmetry point: 0.5000 0.2500 0.7500 x coordinate 2.1388<br id="yui_3_16_0_ym19_1_1493224067725_10634">high-symmetry point: 0.3750 0.3750 0.7500 x coordinate 2.3156<br id="yui_3_16_0_ym19_1_1493224067725_10635">output file (xmgr) > RbSe_ZnS_up.xmgr<br id="yui_3_16_0_ym19_1_1493224067725_10636"> lines nrap 1 1<br id="yui_3_16_0_ym19_1_1493224067725_10637"> lines nrap 2 0<br id="yui_3_16_0_ym19_1_1493224067725_10638"> lines nrap 3 0<br id="yui_3_16_0_ym19_1_1493224067725_10639"> lines nrap 4 3<br id="yui_3_16_0_ym19_1_1493224067725_10640"> lines nrap 5 2<br id="yui_3_16_0_ym19_1_1493224067725_10641"> lines nrap 6 1<br id="yui_3_16_0_ym19_1_1493224067725_10642"> lines nrap 7 1<br id="yui_3_16_0_ym19_1_1493224067725_10643">bands in xmgr format written to file RbSe_ZnS_up.xmgr <br id="yui_3_16_0_ym19_1_1493224067725_10644">output file (ps) > RbSe_ZnS_up.ps<br id="yui_3_16_0_ym19_1_1493224067725_10645">Efermi > -1.7714<br id="yui_3_16_0_ym19_1_1493224067725_10646">deltaE, reference E (for tics) 1.0 -1.7714<br id="yui_3_16_0_ym19_1_1493224067725_10647"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10648"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10649"> -12.3559999 -12.3570004 <br id="yui_3_16_0_ym19_1_1493224067725_10650"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10651"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10652"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10653"> -12.3570004 -12.3570004 <br id="yui_3_16_0_ym19_1_1493224067725_10654"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10655"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10656"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10657"> -2.90700006 -2.91700006 <br id="yui_3_16_0_ym19_1_1493224067725_10658"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10659"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10660"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10661"> -2.91700006 -2.91899991 <br id="yui_3_16_0_ym19_1_1493224067725_10662"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10663"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10664"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10665"> -2.58400011 -2.56500006 <br id="yui_3_16_0_ym19_1_1493224067725_10666"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10667"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10668"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10669"> -2.56500006 -2.56299996 <br id="yui_3_16_0_ym19_1_1493224067725_10670"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10671"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10672"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10673"> -2.56299996 -2.56299996 <br id="yui_3_16_0_ym19_1_1493224067725_10674"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10675"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10676"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10677"> -2.56299996 -2.56299996 <br id="yui_3_16_0_ym19_1_1493224067725_10678"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10679"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10680"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10681"> 3.10899997 3.01999998 <br id="yui_3_16_0_ym19_1_1493224067725_10682"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10683"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10684"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10685"> 3.01999998 3.03399992 <br id="yui_3_16_0_ym19_1_1493224067725_10686"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10687"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10688"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10689"> 3.34200001 3.43300009 <br id="yui_3_16_0_ym19_1_1493224067725_10690"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10691"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10692"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10693"> 3.43300009 3.41899991 <br id="yui_3_16_0_ym19_1_1493224067725_10694"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10695"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10696"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10697"> 4.36700010 4.41099977 <br id="yui_3_16_0_ym19_1_1493224067725_10698"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10699"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10700"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10701"> 4.41099977 4.41699982 <br id="yui_3_16_0_ym19_1_1493224067725_10702"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10703"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10704"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10705"> 4.44500017 4.41900015 <br id="yui_3_16_0_ym19_1_1493224067725_10706"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10707"> n= 2 3<br id="yui_3_16_0_ym19_1_1493224067725_10708"> 0.212132037 0.212132037 <br id="yui_3_16_0_ym19_1_1493224067725_10709"> 4.41900015 4.41699982 <br id="yui_3_16_0_ym19_1_1493224067725_10710"> NaN NaN<br id="yui_3_16_0_ym19_1_1493224067725_10711">bands in PostScript format written to file RbSe_ZnS_up.ps <br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10429"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10430">I sincerely will appreciate any comment to help fix this problem.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10799">Thank you.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10803"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10804">Jolayemi Omamuyovwi Rita</div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10807">Research Student</div><div dir="ltr" id="yui_3_16_0_ym19_1_1493224067725_10808">University of Benin</div><div dir="ltr">Nigeria.<br></div></div></body></html>