<div dir="ltr"><div>Dear Users</div><div>I am trying to do calculation with B3LYP functional. But the calculation fails with the following message. Can anyone guide me what is the problem with my input file? I am using Q-E version 5.1</div><div><br></div><div><div>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine setup (1):</div><div> Variable cell and EXX not tested!</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div></div><div><br></div><div>The input and output files are copied below.</div><div><br></div><div>Yours</div><div>Adnan</div><div>UFJF. Brazil</div><div><br></div><div><br></div><div> Program PWSCF v.5.1 starts on 1Aug2016 at 19:43:38 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote">http://www.quantum-espresso.org/quote</a></div><div><br></div><div> Parallel version (MPI), running on 1 processors</div><div> Waiting for input...</div><div> Reading input from standard input</div><div><br></div><div> Current dimensions of program PWSCF are:</div><div> Max number of different atomic species (ntypx) = 10</div><div> Max number of k-points (npk) = 40000</div><div> Max angular momentum in pseudopotentials (lmaxx) = 3</div><div><br></div><div> IMPORTANT: XC functional enforced from input :</div><div> Exchange-correlation = B3LYP ( 7 2 9 7 0)</div><div> EXX-fraction = 0.20</div><div> Any further DFT definition will be discarded</div><div> Please, verify this is what you really want</div><div><br></div><div><br></div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div> Error in routine setup (1):</div><div> Variable cell and EXX not tested!</div><div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div><div><br></div><div> stopping ...</div><div><br></div><div><br></div><div><br></div><div><div> &CONTROL</div><div> title = 'MaPbI' ,</div><div> calculation = 'vc-relax' ,</div><div> restart_mode = 'from_scratch' ,</div><div> outdir = '/home/saqlain/tempo' ,</div><div> wfcdir = '/home/saqlain/tempo' ,</div><div> pseudo_dir = '/home/saqlain/psp' ,</div><div> prefix = 'b3lyp' ,</div><div>/</div><div> &SYSTEM</div><div> ibrav = 0,</div><div> celldm(1) = 1.8897265,</div><div> nat = 12,</div><div> ntyp = 5,</div><div> ecutwfc = 30 ,</div><div> input_dft = 'b3lyp' ,</div><div> ecutfock = 30 ,</div><div> exxdiv_treatment = 'none' ,</div><div> x_gamma_extrapolation = .false. ,</div><div> nqx1 = 2 ,</div><div> nqx2 = 2 ,</div><div> nqx3 = 2 ,</div><div> /</div><div> &ELECTRONS</div><div> /</div><div> &IONS</div><div> /</div><div> &CELL</div><div> /</div><div>CELL_PARAMETERS alat= </div><div> 6.391100000 0.000000000 0.000000000 </div><div> 0.000000000 6.391000000 0.000000000</div><div> 0.000000000 0.000000000 6.391000000 </div><div>ATOMIC_SPECIES</div><div> C 12.00000 C.pbe-hgh.UPF </div><div> H 1.00000 H.pbe-hgh.UPF </div><div> N 15.00000 N.pbe-hgh.UPF </div><div> I 126.90000 I.pbe-hgh.UPF </div><div> Pb 207.20000 Pb.pbe-hgh.UPF </div><div>ATOMIC_POSITIONS crystal </div><div> C 0.896053903 1.000124744 0.934082115 </div><div> N 0.119804636 0.999863288 0.058181116 </div><div> H 0.937345620 0.999695829 0.748370409 </div><div> H 0.799554798 0.156849645 -0.016203199 </div><div> H 0.798883994 0.843945375 -0.015707472 </div><div> H 0.219605556 0.147727227 1.019355377 </div><div> H 0.219120381 0.851635765 1.019612084 </div><div> H 0.092961080 0.000086678 0.236019109 </div><div> Pb 0.477515986 0.499755922 0.509811694 </div><div> I 0.472000642 0.499929924 1.007352400 </div><div> I 0.468589951 -0.000214927 0.518553720 </div><div> I 0.976543471 0.499902535 0.476360639 </div><div>K_POINTS automatic </div><div> 2 2 2 1 1 1 </div><div><br></div></div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr">Best Regards<div>Muhammad Adnan Saqlain<div><br></div></div></div></div>
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