[QE-users] Problem with hp.x for f-metals

Abhirup Patra abhirupp at sas.upenn.edu
Sat Jul 25 07:41:52 CEST 2020


Hi Iurii,

Thanks for your prompt reply. Here they are:
1.PW
------------------------------------------------------
&CONTROL
                       title = 'POSCAR_Ce_alpha_supercell'
                 calculation = 'relax'
                restart_mode = 'from_scratch'
                      outdir = './'
                  pseudo_dir = './'
                      prefix = 'POSCAR_Ce_alpha_supercell'
                   verbosity = 'high'
               etot_conv_thr = 0.0001
               forc_conv_thr = 0.001
                       nstep = 400
                     tprnfor = .true.
 /
 &SYSTEM
                  ibrav = 0
                         nat = 32
                        ntyp = 1
                        input_dft = 'PBE'
                     ecutwfc = 80
                     ecutrho = 320
                     lda_plus_u = .true.,
                     lda_plus_u_kind = 0,
                   !  U_projection_type = 'atomic',
                     Hubbard_U(1) = 2.00
                     occupations = 'smearing',
                     smearing = 'gaussian' ,
                      degauss = 0.05
/
 &ELECTRONS
            electron_maxstep = 200
                    conv_thr = 1.0D-6
              diago_thr_init = 1e-08
                 mixing_mode = 'local-TF'
                 mixing_beta = 0.7
             diagonalization = 'cg'
 /
&IONS
                ion_dynamics = 'bfgs'
 /

ATOMIC_SPECIES
   Ce 140.11600000   ce_srl_gga.upf
ATOMIC_POSITIONS crystal
Ce      0.00000000000000      0.00000000000000      0.00000000000000
Ce      0.00000000000000      0.00000000000000      0.50000000000000
Ce      0.00000000000000      0.50000000000000      0.00000000000000
Ce      0.00000000000000      0.50000000000000      0.50000000000000
Ce      0.50000000000000      0.00000000000000      0.00000000000000
Ce      0.50000000000000      0.00000000000000      0.50000000000000
Ce      0.50000000000000      0.50000000000000      0.00000000000000
Ce      0.50000000000000      0.50000000000000      0.50000000000000
Ce      0.00000000000000      0.25000000000000      0.25000000000000
Ce      0.00000000000000      0.25000000000000      0.75000000000000
Ce      0.00000000000000      0.75000000000000      0.25000000000000
Ce      0.00000000000000      0.75000000000000      0.75000000000000
Ce      0.50000000000000      0.25000000000000      0.25000000000000
Ce      0.50000000000000      0.25000000000000      0.75000000000000
Ce      0.50000000000000      0.75000000000000      0.25000000000000
Ce      0.50000000000000      0.75000000000000      0.75000000000000
Ce      0.25000000000000      0.00000000000000      0.25000000000000
Ce      0.25000000000000      0.00000000000000      0.75000000000000
Ce      0.25000000000000      0.50000000000000      0.25000000000000
Ce      0.25000000000000      0.50000000000000      0.75000000000000
Ce      0.75000000000000      0.00000000000000      0.25000000000000
Ce      0.75000000000000      0.00000000000000      0.75000000000000
Ce      0.75000000000000      0.50000000000000      0.25000000000000
Ce      0.75000000000000      0.50000000000000      0.75000000000000
Ce      0.25000000000000      0.25000000000000      0.00000000000000
Ce      0.25000000000000      0.25000000000000      0.50000000000000
Ce      0.25000000000000      0.75000000000000      0.00000000000000
Ce      0.25000000000000      0.75000000000000      0.50000000000000
Ce      0.75000000000000      0.25000000000000      0.00000000000000
Ce      0.75000000000000      0.25000000000000      0.50000000000000
Ce      0.75000000000000      0.75000000000000      0.00000000000000
Ce      0.75000000000000      0.75000000000000      0.50000000000000

K_POINTS automatic
2 2 2   0 0 0

CELL_PARAMETERS {bohr}
    18.23207773008069      0.00000000000000      0.00000000000000
     0.00000000000000     18.23207773008069      0.00000000000000
     0.00000000000000      0.00000000000000     18.23207773008069

2. HP
----------------------------------------------------
 &inputhp
   prefix = 'POSCAR_Ce_alpha_supercell',
   outdir = './',
   nq1 = 2, nq2 = 2, nq3 = 2,
   conv_thr_chi = 1.0d-05,
   thresh_init  = 1.0d-10
   niter_max = 400
   iverbosity = 2
   perturb_only_atom(1) = .true.
 /
I hope this will be of help.

Best,
Abhirup
----------------------------------------------------------------------------------------------
Abhirup Patra
Postdoctoral Research Fellow
Department of Chemistry
University of Pennsylvania


On Sat, Jul 25, 2020 at 1:25 AM Timrov Iurii <iurii.timrov at epfl.ch> wrote:

> Could you provide the input and output files for PW and HP calculations?
>
> Greetings,
> Iurii
>
> --
> Dr. Iurii Timrov
> Postdoctoral Researcher
> STI - IMX - THEOS and NCCR - MARVEL
> Swiss Federal Institute of Technology Lausanne (EPFL)
> CH-1015 Lausanne, Switzerland
> +41 21 69 34 881
> http://people.epfl.ch/265334
> ------------------------------
> *From:* users <users-bounces at lists.quantum-espresso.org> on behalf of
> Abhirup Patra <abhirupp at sas.upenn.edu>
> *Sent:* Saturday, July 25, 2020 6:20:09 AM
> *To:* Quantum ESPRESSO users Forum
> *Subject:* [QE-users] Problem with hp.x for f-metals
>
> Hello,
>
> I am trying to compute Hubbard U using hp.x for Cerium, however, it seems
> that after few iterations the code stopped with the following message:
>
>      atom #  1   q point #   1   iter # 395
>       Fermi energy shift (Ry) = -0.5530E+01 -0.2375E-07
>
>       WARNING: The Fermi energy shift is too big!
>       This may happen in two cases:
>       1. The DOS at the Fermi level is too small:
>          DOS(E_Fermi) =    0.1303E+04
>          This means that most likely the system has a gap,
>          and hence it should NOT be treated as a metal
>          (otherwise numerical instabilities will appear).
>       2. Numerical instabilities due to too low cutoff
>          for hard pseudopotentials.
>
>       Stopping...
>
> Any help would be appreciated.
>
> Best,
> Abhirup
>
>
> ----------------------------------------------------------------------------------------------
> Abhirup Patra
> Postdoctoral Research Fellow
> Department of Chemistry
> University of Pennsylvania
> _______________________________________________
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