[Pw_forum] Problem with hybrid pseupotentials calculations

[stefano de gironcoli]

It means that variable cell relaxation (requiring the calculation of 
stress) and exact exchange (implied by hybrids such as B3LYP), two 
options that you are requiring, have not been tested together. Hence the 
code stops.

One could comment out the error and spend some time to verify by 
numerical derivatives whether the stress is computed accurately with 
hybrids. If so the error can actually be safely removed for good. If not 
one needs to work to understand why the stress is not implemented correctly.

stefano


On 01/08/2016 19:56, Muhammad Adnan Saqlain wrote:
>
> If it means that I haven't tested exx, then how can I do this? Your 
> help will be beneficial for me
>
> On Aug 1, 2016 8:48 PM, "stefano de gironcoli" <degironc at sissa.it 
> <mailto:degironc at sissa.it>> wrote:
>
>     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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>
>
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