[Pw_forum] Problem with hybrid pseupotentials calculations

[stefano de gironcoli]

in your opinion what does the following message means ?

  Variable cell and EXX not tested!

stefano

On 01/08/2016 19:43, Muhammad Adnan Saqlain wrote:
>
> 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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