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