running on 40 total cores
distrk: each k-point on 40 cores, 1 groups
distr: one band on 1 cores, 40 groups
vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex
MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO C H
POSCAR found : 4 types and 112 ions
scaLAPACK is switched off
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| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 2 up to number-of-cores-per-socket |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
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| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
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LDA part: xc-table for Pade appr. of Perdew
Machine learning selected
Setting communicators for machine learning
Initializing machine learning
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.159310300210E+04 0.15931E+04 -0.14945E+05 7840 0.971E+02
DAV: 2 -0.371845987132E+03 -0.19649E+04 -0.18572E+04 9880 0.222E+02
DAV: 3 -0.571327216432E+03 -0.19948E+03 -0.19376E+03 9520 0.727E+01
DAV: 4 -0.576447867155E+03 -0.51207E+01 -0.50861E+01 9880 0.121E+01
DAV: 5 -0.576584929623E+03 -0.13706E+00 -0.13698E+00 9160 0.187E+00 0.494E+01
DAV: 6 -0.535221913795E+03 0.41363E+02 -0.42985E+02 9400 0.316E+01 0.543E+01
DAV: 7 -0.519253985547E+03 0.15968E+02 -0.20352E+02 11160 0.186E+01 0.272E+01
DAV: 8 -0.506647992832E+03 0.12606E+02 -0.31236E+01 11120 0.119E+01 0.162E+01
DAV: 9 -0.504140296384E+03 0.25077E+01 -0.21389E+01 10400 0.763E+00 0.118E+01
DAV: 10 -0.503596928048E+03 0.54337E+00 -0.21008E+01 11640 0.507E+00 0.164E+01
DAV: 11 -0.503244136535E+03 0.35279E+00 -0.23415E+01 10280 0.287E+00 0.109E+01
DAV: 12 -0.502392890726E+03 0.85125E+00 -0.68935E+00 10760 0.268E+00 0.441E+00
DAV: 13 -0.502337363074E+03 0.55528E-01 -0.25784E+00 10640 0.205E+00 0.376E+00