[QE-users] HFX and USPP (QE6.3)

[Tobias Kloeffel]

Dear all,

since I did not find anything in the release notes about the status of 
HFX in combination with USPP, I performed a small test with two C-atoms. 
The results, however, look odd:
The energy minimum is at around 1.249A whereas the force minimum is at 
1.253A, is there something missing in the force evaluation if PBE0 is used?

OUT-1.249:     Total force =     0.012246     Total SCF correction =     
0.000138
OUT-1.249:!!   total energy              =     -22.04021812 Ry
OUT-1.253:     Total force =     0.000169     Total SCF correction =     
0.000065
OUT-1.253:!!   total energy              =     -22.04017952 Ry

Kind regards,
Tobias

&control
  calculation='scf'
  restart_mode='from_scratch'
  pseudo_dir='/home/hpc/nfcc/nfcc01/pot.pwscf'
  outdir='./'
  prefix='test'
  nstep=500
  etot_conv_thr=1.d-4
  forc_conv_thr=5.d-5
  tprnfor=.true.
/

&system
  nat=2
  ntyp=1
  ibrav=0
  ecutwfc=30.0
  ecutrho=120.0
  occupations='smearing'
  smearing='gauss'
  input_dft='pbe0'
  degauss=0.01
/

&electrons
  diagonalization='david'
  electron_maxstep=100
  conv_thr=1.0e-8
  mixing_beta=0.3
/

&ions
  ion_dynamics='bfgs'
  trust_radius_ini=0.1
/

ATOMIC_SPECIES
C    12.0107   C.uspp736.pbe.UPF

ATOMIC_POSITIONS angstrom
C 0.0 0.0 0.0 0 0 0
C XXX 0.0 0.0 1 1 1

CELL_PARAMETERS angstrom
    10.0 0.0 0.0
    0.0 10.0 0.0
    0.0 0.0 10.0

K_POINTS gamma

-- 
M.Sc. Tobias Klöffel
=======================================================
Interdisciplinary Center for Molecular Materials (ICMM)
and Computer-Chemistry-Center (CCC)
Department Chemie und Pharmazie
Friedrich-Alexander-Universität Erlangen-Nürnberg
Nägelsbachstr. 25
D-91052 Erlangen, Germany

Room: 2.305
Phone: +49 (0) 9131 / 85 - 20423
Fax: +49 (0) 9131 / 85 - 26565

=======================================================

E-mail: tobias.kloeffel at fau.de