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