<p dir="ltr">I have no idea what is the meaning of this line</p>
<div class="gmail_quote">On Aug 1, 2016 8:48 PM, "stefano de gironcoli" <<a href="mailto:degironc@sissa.it">degironc@sissa.it</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
  
    
  
  <div bgcolor="#FFFFFF" text="#000000">
    <div>in your opinion what does the following
      message means ?<br>
      <br>
       Variable cell and EXX not tested!<br>
      <br>
      stefano<br>
      <br>
      On 01/08/2016 19:43, Muhammad Adnan Saqlain wrote:<br>
    </div>
    <blockquote type="cite">
      <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">     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" target="_blank">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" target="_blank">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">     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">     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"> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
             Error in routine setup (1):<br>
             Variable cell and EXX not tested!<br>
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
      <p dir="ltr">     stopping ...<br>
        <br>
      </p>
      <p dir="ltr"> &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= <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>
      <br>
      <fieldset></fieldset>
      <br>
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    </blockquote>
    <p><br>
    </p>
  </div>

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