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: [email protected]
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