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 <[email protected]<mailto:[email protected]>> 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 <[email protected]<mailto:[email protected]>> 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<https://eur03.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=04%7C01%7CT.Demeyere%40soton.ac.uk%7Cdfb38a32c680498bd6cf08d9aa9fce7f%7C4a5378f929f44d3ebe89669d03ada9d8%7C0%7C0%7C637728426940610061%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=vzeV%2FYlBeIDX008qAUAI0hkOdiYpCS8Y%2BZqOt3Fp%2B7c%3D&reserved=0>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users<https://eur03.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=04%7C01%7CT.Demeyere%40soton.ac.uk%7Cdfb38a32c680498bd6cf08d9aa9fce7f%7C4a5378f929f44d3ebe89669d03ada9d8%7C0%7C0%7C637728426940620018%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000&sdata=Zvda8hqa3d1fU0ylVGFCtHjnAZ0VXDndoOtTSz6mjcU%3D&reserved=0> -- 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 _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected]<mailto:[email protected]> https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
