[Pw_forum] Variable cell and EXX not tested

[Muhammad Adnan Saqlain]

Dear Users
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

%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine setup (1):
     Variable cell and EXX not tested!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

The input and output files are copied below.

Yours
Adnan
UFJF. Brazil


    Program PWSCF v.5.1 starts on  1Aug2016 at 19:43:38

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote

     Parallel version (MPI), running on     1 processors
     Waiting for input...
     Reading input from standard input

     Current dimensions of program PWSCF are:
     Max number of different atomic species (ntypx) = 10
     Max number of k-points (npk) =  40000
     Max angular momentum in pseudopotentials (lmaxx) =  3

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      = B3LYP ( 7  2  9  7 0)
     EXX-fraction              =        0.20
     Any further DFT definition will be discarded
     Please, verify this is what you really want


 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
     Error in routine setup (1):
     Variable cell and EXX not tested!
 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     stopping ...



 &CONTROL
                       title = 'MaPbI' ,
                 calculation = 'vc-relax' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/saqlain/tempo' ,
                      wfcdir = '/home/saqlain/tempo' ,
                  pseudo_dir = '/home/saqlain/psp' ,
                      prefix = 'b3lyp' ,
/
  &SYSTEM
                       ibrav = 0,
                   celldm(1) = 1.8897265,
                         nat = 12,
                        ntyp = 5,
                     ecutwfc = 30 ,
                   input_dft = 'b3lyp' ,
                    ecutfock = 30 ,
            exxdiv_treatment = 'none' ,
       x_gamma_extrapolation = .false. ,
                        nqx1 = 2 ,
                        nqx2 = 2 ,
                        nqx3 = 2 ,
 /
 &ELECTRONS
 /
 &IONS
 /
 &CELL
 /
CELL_PARAMETERS alat=
     6.391100000    0.000000000    0.000000000
     0.000000000    6.391000000    0.000000000
     0.000000000    0.000000000    6.391000000
ATOMIC_SPECIES
    C   12.00000  C.pbe-hgh.UPF
    H    1.00000  H.pbe-hgh.UPF
    N   15.00000  N.pbe-hgh.UPF
    I  126.90000  I.pbe-hgh.UPF
   Pb  207.20000  Pb.pbe-hgh.UPF
ATOMIC_POSITIONS crystal
    C      0.896053903    1.000124744    0.934082115
    N      0.119804636    0.999863288    0.058181116
    H      0.937345620    0.999695829    0.748370409
    H      0.799554798    0.156849645   -0.016203199
    H      0.798883994    0.843945375   -0.015707472
    H      0.219605556    0.147727227    1.019355377
    H      0.219120381    0.851635765    1.019612084
    H      0.092961080    0.000086678    0.236019109
   Pb      0.477515986    0.499755922    0.509811694
    I      0.472000642    0.499929924    1.007352400
    I      0.468589951   -0.000214927    0.518553720
    I      0.976543471    0.499902535    0.476360639
K_POINTS automatic
  2 2 2   1 1 1


-- 
Best Regards
Muhammad Adnan Saqlain
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