Dear Tom Demeyere, > 2024/08/09 6:54、Tom Demeyere via users <[email protected]>のメール: > > Would someone be able to diagnose the problem? (lowering mixing_beta does not > help).
I used 40 Ry for the cutoff energy and a 4x4x1 k-point mesh in this test calculation. The calculation converged in 11 bfgs steps. > bfgs converged in 12 scf cycles and 11 bfgs steps > Parallel version (MPI & OpenMP), running on 256 processor cores > Number of MPI processes: 128 > Threads/MPI process: 2 > PWSCF : 1h50m CPU 1h 3m WALL I have attached the input file for your reference. Have a nice day :) ===================== &CONTROL calculation = 'relax' prefix='ni', restart_mode='from_scratch’, tprnfor = .true. prefix = 'ni' outdir='./work/' disk_io='low' pseudo_dir = '~/pseudo/sssp_pseudo/', / &SYSTEM ibrav = 0 ecutwfc = 40 ecutrho = 400 occupations = 'smearing' degauss = 0.01 smearing = 'm-v' nspin = 2 starting_magnetization(1) = 0.1 starting_magnetization(2) = 0.05 ntyp = 2 nat = 21 assume_isolated = "esm" esm_bc = "bc1" / &ELECTRONS electron_maxstep = 200 mixing_mode = 'plain' mixing_beta = 0.1 / &IONS / &CELL / &FCP / &RISM / ATOMIC_SPECIES Ni 58.6934 ni_pbe_v1.4.uspp.F.UPF O 15.999 O.pbe-n-kjpaw_psl.0.1.UPF K_POINTS automatic 4 4 1 0 0 0 CELL_PARAMETERS angstrom 4.91924845200000 0.00000000000000 0.00000000000000 0.00000000000000 4.26407935200000 0.00000000000000 0.00000000000000 0.00000000000000 25.0 ATOMIC_POSITIONS angstrom Ni 0.0000000000 1.4211878523 -4.0582532728 Ni 2.4596242259 1.4211624912 -4.0577988855 Ni 1.2297533883 3.5531896980 -4.0580039700 Ni 3.6894950634 3.5531896980 -4.0580039700 Ni 0.0000000000 -0.0002275869 -2.0399829961 Ni 2.4596242259 -0.0004633577 -2.0398587341 Ni 1.2297600054 2.1316523283 -2.0398809668 Ni 3.6894884463 2.1316523283 -2.0398809668 Ni 1.2297939656 0.7106749772 -0.0003039387 Ni 3.6894544861 0.7106749772 -0.0003039387 Ni 0.0000000000 2.8427666145 -0.0003650299 Ni 2.4596242259 2.8426226531 -0.0003358240 Ni 0.0000000000 1.4218216990 2.0398461411 Ni 2.4596242259 1.4216879503 2.0398868415 Ni 1.2298209026 3.5537939250 2.0396890027 Ni 3.6894275491 3.5537939250 2.0396890027 Ni 0.0000000000 0.0001249977 4.0582271565 Ni 2.4596242259 0.0001879880 4.0585539307 Ni 1.2298761499 2.1322507207 4.0585402091 Ni 3.6893723018 2.1322507207 4.0585402091 O 1.2445079349 0.7185169912 5.5585539307 ===================================== Begin final coordinates ATOMIC_POSITIONS (angstrom) Ni 0.0001271772 1.4219478296 -4.0590677890 Ni 2.4594894270 1.4219403341 -4.0590462849 Ni 1.2298078771 3.5520410957 -4.0575071372 Ni 3.6894451045 3.5535718699 -4.0614716331 Ni -0.0014894490 -0.0019626845 -2.0343679947 Ni 2.4611665239 -0.0019596882 -2.0343884597 Ni 1.2298521907 2.1302200072 -2.0439410704 Ni 3.6894663296 2.1326410903 -2.0355882498 Ni 1.2298463991 0.7171183065 -0.0021236635 Ni 3.6895045441 0.7063233888 0.0122493370 Ni 0.0025828399 2.8441051603 0.0081314061 Ni 2.4572800976 2.8442445123 0.0081393448 Ni 0.0034935608 1.4215118395 2.0378046397 Ni 2.4571470694 1.4217664511 2.0374634832 Ni 1.2304238861 3.5521500875 2.0620308570 Ni 3.6902394778 3.5688201909 2.0667668605 Ni -0.0274619246 -0.0092273827 4.1429374377 Ni 2.4915842218 -0.0087624240 4.1420234766 Ni 1.2318749669 2.1250201664 4.1334976137 Ni 3.6914885623 2.1716940418 4.0202318468 O 1.2330024408 0.6893073987 5.2754520525 End final coordinates =============================================== 西館数芽 Kazume NISHIDATE Ph.D Department of Systems Innovation Engineering, Graduate School of Science and Engineering, Iwate University 4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN Phone:+81-19-621-6391 [email protected], [email protected] https://sites.google.com/site/nisidatelab/ _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
