[QE-users] Error during dielectric constant calculation with epsilon.x

[Nicola Marzari]

Dear Maria,

if it's epsilon infinity you are interested in, the phonon code should 
calculate it with USPP or PAW, you could could use the electric enthalpy
(see e.g. https://aiida-vibroscopy.readthedocs.io/).

			nicola


On 14/08/2024 12:25, Lorenzo Paulatto wrote:
> Hello Maria, PAW os a generalisation of USPP, and it is not implement 
> either.
> Kind regards
> 
> 
> On August 14, 2024 12:17:31 PM GMT+02:00, "Maria Francisca Coelho 
> Queirós" <up201805084 at edu.fc.up.pt> wrote:
> 
>     Dear QE Members,
> 
>     I have been trying to calculate the dielectric constant for my
>     system (Pr2O2SO4) using epsilon.x.
>     First I performed a self consistent field calculation with the input
>     below and then when I performed the epsilon.x calculation it crashes
>     and the error reported below comes up:
> 
>       %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>           Error in routine grid_build (1):
>           USPP are not implemented
>       %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> 
>     I am making this question cause my pseudopotential are not USPP and
>     I am not understanding if I need to use a specific type of
>     pseudopotentials to compute the dielectric constant.
> 
>     As presented below, the pseudopotentials that I used are:
>        Pr   Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF
>        O    O.pbe-n-kjpaw_psl.1.0.0.UPF
>        S     S.pbe-n-kjpaw_psl.1.0.0.UPF
> 
>     *pw.x input*
>     &CONTROL
>        calculation = 'scf'
>        etot_conv_thr =   9.0000000000d-05
>        forc_conv_thr =   1.0000000000d-04
>        outdir = './tmp'
>        prefix = 'I_42m'
>        pseudo_dir = '/home/udp/udp496661/workdir/francisca'
>        tprnfor = .true.
>        tstress = .true.
>        !verbosity = 'high'
>        !restart_mode ='restart'
>     /
>     &SYSTEM
>        !degauss =   0.001
>        ecutwfc =   116
>        ecutrho =   696
>        ibrav = 0
>        nat = 9
>        nosym = .TRUE.
>        noinv = .TRUE.
>        nspin = 2
>        ntyp = 3
>        occupations = 'fixed'
>        !smearing ='mp'
>        !starting_magnetization(2) =   5.3846153846d-01
>        tot_magnetization = 4.00
>        nbnd=170
>     /
>     &ELECTRONS
>        conv_thr =   1.8000000000d-12
>        electron_maxstep = 500
>        mixing_beta =   0.4
>     /
>     &ions
>        !ion_dynamics = 'bfgs'
>        ion_dynamics='damp'
>     /
>     &CELL
>         cell_dynamics='damp-w'
>         !cell_dynamics='bfgs'
>     /
>     ATOMIC_SPECIES
>        Pr  140.90765   Pr.pbe-spdfn-kjpaw_psl.1.0.0.UPF
>        O   15.99940   O.pbe-n-kjpaw_psl.1.0.0.UPF
>        S   32.06500   S.pbe-n-kjpaw_psl.1.0.0.UPF
>     ATOMIC_POSITIONS (crystal)
>       Pr   0.3258212686999999  0.3258212686999999  0.0000000000000000
>       Pr   0.6741787312999999  0.6741787312999998  0.0000000000000000
>        O   0.7357114260499997  0.7357114260499997  0.5913452615999998
>        O   0.1443661644499998  0.1443661644499998  0.4086547384000001
>        O   0.2642885739500001  0.8556338355499997  0.9999999999999999
>        O   0.8556338355499999  0.2642885739500000  0.0000000000000000
>        O   0.7499999999999999  0.2499999999999999  0.4999999999999999
>        O   0.2499999999999999  0.7499999999999998  0.4999999999999999
>        S   0.0000000000000000  0.0000000000000000  0.0000000000000000
> 
>     CELL_PARAMETERS bohr
>         -3.9298119501847033    3.9298119501847033   13.8770948067625959
>          3.9298119501847033   -3.9298119501847020   13.8770948067625959
>          3.9298119501847033    3.9298119501847020  -13.8770948067625959
>     K_POINTS {crystal_b}
>     7
>          0.0000000000        0.0000000000    0.0000000000    
>     4.629630e-03 !Gamma
>          0.0000000000        0.0000000000    0.5000000000    
>     4.629630e-03 !X
>          0.2500000000        0.2500000000    0.2500000000    
>     4.629630e-03 !P
>          0.0000000000        0.5000000000    0.0000000000    
>     4.629630e-03 !N
>          0.0000000000        0.0000000000    0.0000000000    
>     4.629630e-03 !Gamma
>          0.5000000000        0.5000000000    -0.5000000000  
>       4.629630e-03 !M
>          0.2700487101        0.7299512899    -0.2700487101  
>       4.629630e-03 !S
> 
>     *epsilon.x input*
>     &inputpp
>        outdir = './tmp'
>        prefix = 'I_42m'
>        calculation = 'eps'
>     /
> 
>     &energy_grid
>        smeartype = "gauss"
>        intersmear = 0.2
>        wmin =  0.0
>        wmax = 30.0
>        nw = 500
>     /
>     I would kindly appreciate any assistance regarding this matter.
> 
>     Best regards,
>     Francisca Queirós
>     Department of Physics and Astronomy
>     Faculty of Science, University of Porto, Portugal
> 
> 
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-- 
----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL
Director, National Centre for Competence in Research NCCR MARVEL, SNSF
Head, Laboratory for Materials Simulations, Paul Scherrer Institut
Contact info and websites at http://theossrv1.epfl.ch/Main/Contact