[QE-users] BEEF-vdW, RISM and nspin = 2: large energy fluctuations
Tom Demeyere
T.Demeyere at soton.ac.uk
Thu Nov 18 16:46:44 CET 2021
Dear Paolo,
Thank you for your answer,
You are right: I compiled the dev-rism version of Prof. Otani and it works well.
Next time I will have a look at the release notes.
Best regards,
Tom Demeyere
On 18 Nov 2021, at 14:28, Paolo Giannozzi <p.giannozzi at gmail.com<mailto:p.giannozzi at gmail.com>> wrote:
CAUTION: This e-mail originated outside the University of Southampton.
Maybe the following note in file Doc/release-notes is relevant for your problem?
---
...
Fixed in 6.8 version:
...
* The rho => 0 limit of spin-polarized BEEF XC energy was not correct,
leading to funny total energy numbers and problems in structural optimization
(fixed by Gabriel S. Gusmão, Georgia Tech)
---
Paolo
On Thu, Nov 18, 2021 at 3:06 PM Tom Demeyere <T.Demeyere at soton.ac.uk<mailto:T.Demeyere at soton.ac.uk>> wrote:
Dear users,
I am trying to calculate binding energies using the BEEF-vdW and the RISM formalism (QE-6.7), for this aim I need to compute different molecules (H2O, O2, …) in H2O with HCl 1M.
O2 shows large energy fluctuations when I ask for:
- input_dft: “BEEF-vdW”
- nspin = 2
(The calculation converges when asking for nspin = 0, or changing the functional to PBE.)
Typical output:
…
iteration # 8
...
total energy = -180.99829260 Ry
estimated scf accuracy < 0.00029814 Ry
…
iteration # 9
...
total energy = -151.60027495 Ry
estimated scf accuracy < 0.00021978 Ry
…
iteration # 10
total energy = -139.03397732 Ry
estimated scf accuracy < 0.00010331 Ry
…
The calculation ends at some point with: “history already reset at previous step: stopping”, the final energy given is wrong.
Full input:
&CONTROL
calculation = 'relax'
etot_conv_thr = 1.0000000000d-05
forc_conv_thr = 5.0000000000d-04
pseudo_dir = '/work/e89/e89/td5g20/PseudoPotentials/'
tprnfor = .true.
verbosity = 'high'
trism = .true.
/
&SYSTEM
ecutwfc = 60, ecutrho = 480
occupations = ‘smearing’, smearing = ‘fd’, degauss = 0.01
ibrav = 1, A = 20
ntyp = 1, nat = 2
nosym = .true.
input_dft = "BEEF-vdW"
/
&ELECTRONS
conv_thr = 1.00D-12
mixing_mode = ‘local-TF’, mixing_beta = 0.2
/
&IONS
ion_dynamics = "bfgs"
/
&RISM
nsolv = 3
closure = 'kh'
tempv = 298.15
ecutsolv = 160.0
starting1d = 'zero'
rism1d_conv_thr = 1.0e-8
rism1d_maxstep = 100000
mdiis1d_size = 20
mdiis1d_step = 0.1
starting3d = 'zero'
rism3d_maxstep = 10000
rism3d_conv_thr = 1.0e-6
rism3d_conv_level = 0.5
mdiis3d_size = 20
mdiis3d_step = 0.8
solute_lj(1) = 'none'
solute_epsilon(1) = 0.1554
solute_sigma(1) = 3.1660
/
ATOMIC_SPECIES
O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF
ATOMIC_POSITIONS angstrom
O 1.6891044673 1.7570200245 0.6442147904
O 2.3377455327 0.7138399755 0.6439152096
K_POINTS gamma
SOLVENTS mol/L
H2O -1.0 H2O.spc.MOL
H3O+ 1.0 H3O+.aq.MOL
Cl- 1.0 Cl-.aq.MOL
Best regards,
Tom Demeyere
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 206, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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