[Pw_forum] Problem with Hybrid functional calculations

[Andrea Ferretti]

Dear Muhammad,

  the error comes from the line
 input_dft = B3LYP ,
  which should be changed to  input_dft = "B3LYP"

  Besides this, the input also shows a number of other issues (no reasons
  for ecutrho > 4* ecutwfc with norm conserving pseudopotentials,
  are you sure you want to use gamma sampling ? etc...)

  In general, I woundn't start directly from a relax calculation, but
  rather from a scf one, where all the relevant parameters could be
  carefully tested (EXX calculations can be very expensive)

take care
Andrea



> Dear usersI want to calculate the band gap of my material with B3LYP. 
> However, my calculation fails to run and points out
> some error in the input file. Can anyone guide me whats wrong with my input 
> file? I have NORCONS pseudopotentials from Q-E
> download page and the Q-E version I have been using is 5.0.2.
>  he input file is 
> 
> &CONTROL
>                        title = 'abc' ,
>                  calculation = 'relax' ,
>                 restart_mode = 'from_scratch' ,
>                       outdir = '/users/saqlain' ,
>                       wfcdir = '/users/saqlain' ,
>                   pseudo_dir = '/home/saqlain/psp' ,
>                       prefix = 'pbe0' ,
>  /
>  &SYSTEM
>                        ibrav = 0,
>                    celldm(1) = 1.8897265,
>                          nat = 5,
>                         ntyp = 3,
>                      ecutwfc = 40 ,
>                      ecutrho = 300 ,
>                    input_dft = B3LYP ,
>                     ecutfock = 40 ,
>  /
>  &ELECTRONS
>  /
>  &IONS
>  /
> CELL_PARAMETERS cubic 
>      6.382434987    0.000000000    0.000000000 
>      0.000000000    6.382434987    0.000000000 
>      0.000000000    0.000000000    6.382434987 
> ATOMIC_SPECIES
>    Cs  132.90000  Cs.pbe-sp-hgh.UPF
>     I  126.90000  I.pbe-hgh.UPF 
>    Pb  207.20000  Pb.pbe-hgh.UPF
> ATOMIC_POSITIONS crystal 
>    Cs      0.500000000    0.500000000    0.500000000    
>     I      0.500000000    0.000000000    0.000000000    
>     I      0.000000000    0.500000000    0.000000000    
>     I      0.000000000    0.000000000    0.500000000    
>    Pb      0.000000000    0.000000000    0.000000000    
> K_POINTS gamma 
> 
> and the output file is as under
> 
> 
>     Program PWSCF v.5.0.2 (svn rev. 9656) starts on 22Jul2016 at  2: 6:19 
> 
>      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.php
> 
>      Parallel version (MPI), running on     1 processors
> 
>      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
>      Waiting for input...
>      Reading input from standard input
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine  read_namelists (5010):
>       reading namelist system
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
> 
> Any help will be highly appreciated.
> 
> 
> Best RegardsMuhammad Adnan Saqlain
> PhD. UFJF Brazil
> 
> 
>

-- 
Andrea Ferretti, PhD
S3 Center, Istituto Nanoscienze, CNR
via Campi 213/A, 41125, Modena, Italy
Tel: +39 059 2055322;  Skype: andrea_ferretti
URL: http://www.nano.cnr.it