<div dir="ltr"><b>Dear users</b><div><b>I want to calculate the band gap of my material with B3LYP. However, my calculation fails to run and points out some error in the input file. Can anyone guide me whats wrong with my input file? I have NORCONS pseudopotentials from Q-E download page and the Q-E version I have been using is 5.0.2.</b></div><div><b> he input file is <br clear="all"></b><div><b><br></b></div><div><b>&CONTROL<br></b></div><div><b> title = 'abc' ,</b></div><div><b> calculation = 'relax' ,</b></div><div><b> restart_mode = 'from_scratch' ,</b></div><div><b> outdir = '/users/saqlain' ,</b></div><div><b> wfcdir = '/users/saqlain' ,</b></div><div><b> pseudo_dir = '/home/saqlain/psp' ,</b></div><div><b> prefix = 'pbe0' ,</b></div><div><b> /</b></div><div><b> &SYSTEM</b></div><div><b> ibrav = 0,</b></div><div><b> celldm(1) = 1.8897265,</b></div><div><b> nat = 5,</b></div><div><b> ntyp = 3,</b></div><div><b> ecutwfc = 40 ,</b></div><div><b> ecutrho = 300 ,</b></div><div><b> input_dft = B3LYP ,</b></div><div><b> ecutfock = 40 ,</b></div><div><b> /</b></div><div><b> &ELECTRONS</b></div><div><b> /</b></div><div><b> &IONS</b></div><div><b> /</b></div><div><b>CELL_PARAMETERS cubic </b></div><div><b> 6.382434987 0.000000000 0.000000000 </b></div><div><b> 0.000000000 6.382434987 0.000000000 </b></div><div><b> 0.000000000 0.000000000 6.382434987 </b></div><div><b>ATOMIC_SPECIES</b></div><div><b> Cs 132.90000 Cs.pbe-sp-hgh.UPF</b></div><div><b> I 126.90000 I.pbe-hgh.UPF </b></div><div><b> Pb 207.20000 Pb.pbe-hgh.UPF</b></div><div><b>ATOMIC_POSITIONS crystal </b></div><div><b> Cs 0.500000000 0.500000000 0.500000000 </b></div><div><b> I 0.500000000 0.000000000 0.000000000 </b></div><div><b> I 0.000000000 0.500000000 0.000000000 </b></div><div><b> I 0.000000000 0.000000000 0.500000000 </b></div><div><b> Pb 0.000000000 0.000000000 0.000000000 </b></div><div><b>K_POINTS gamma </b></div><div><b><br></b></div><div><b>and the output file is as under</b></div><div><b><br></b></div><div><b><br></b></div><div><div><b> Program PWSCF v.5.0.2 (svn rev. 9656) starts on 22Jul2016 at 2: 6:19 </b></div><div><b><br></b></div><div><b> This program is part of the open-source Quantum ESPRESSO suite</b></div><div><b> for quantum simulation of materials; please cite</b></div><div><b> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</b></div><div><b> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </b></div><div><b> in publications or presentations arising from this work. More details at</b></div><div><b> <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></b></div><div><b><br></b></div><div><b> Parallel version (MPI), running on 1 processors</b></div><div><b><br></b></div><div><b> Current dimensions of program PWSCF are:</b></div><div><b> Max number of different atomic species (ntypx) = 10</b></div><div><b> Max number of k-points (npk) = 40000</b></div><div><b> Max angular momentum in pseudopotentials (lmaxx) = 3</b></div><div><b> Waiting for input...</b></div><div><b> Reading input from standard input</b></div><div><b><br></b></div><div><b> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</b></div><div><b> Error in routine read_namelists (5010):</b></div><div><b> reading namelist system</b></div><div><b> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</b></div></div><div><br></div><div><br></div><div><b>Any help will be highly appreciated.</b></div><div><b><br></b></div><div><b><br></b></div><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><b>Best Regards</b><div><b>Muhammad Adnan Saqlain</b></div><div><b>PhD. UFJF Brazil<br></b><div><br></div></div></div></div>
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