running 15 mpi-ranks, on 1 nodes
distrk: each k-point on 15 cores, 1 groups
distr: one band on 1 cores, 15 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC H O
POSCAR found : 4 types and 726 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 0.122424054240E+05 0.12242E+05 -0.79652E+05 2715 0.104E+03
DAV: 2 -0.259747292182E+04 -0.14840E+05 -0.14240E+05 3270 0.270E+02
DAV: 3 -0.431295778722E+04 -0.17155E+04 -0.16994E+04 3195 0.953E+01
DAV: 4 -0.437173191274E+04 -0.58774E+02 -0.58496E+02 3240 0.195E+01
DAV: 5 -0.437383986704E+04 -0.21080E+01 -0.21042E+01 3390 0.344E+00 0.123E+02
DAV: 6 -0.393342605339E+04 0.44041E+03 -0.12413E+03 3030 0.246E+01 0.613E+01
DAV: 7 -0.389690308144E+04 0.36523E+02 -0.14270E+02 3510 0.110E+01 0.310E+01
DAV: 8 -0.388706004182E+04 0.98430E+01 -0.20651E+01 3180 0.414E+00 0.142E+01
DAV: 9 -0.388370774598E+04 0.33523E+01 -0.70648E+00 3165 0.263E+00 0.350E+00
DAV: 10 -0.388358466938E+04 0.12308E+00 -0.10539E+00 3135 0.109E+00 0.200E+00
DAV: 11 -0.388349521490E+04 0.89454E-01 -0.50626E-01 3060 0.669E-01 0.110E+00
DAV: 12 -0.388346284731E+04 0.32368E-01 -0.75110E-02 3240 0.445E-01 0.576E-01
DAV: 13 -0.388345623055E+04 0.66168E-02 -0.97382E-02 3015 0.419E-01 0.366E-01
DAV: 14 -0.388346954522E+04 -0.13315E-01 -0.42593E-02 3225 0.239E-01 0.269E-01
DAV: 15 -0.388347695514E+04 -0.74099E-02 -0.90555E-03 3120 0.105E-01 0.161E-01
DAV: 16 -0.388348655497E+04 -0.95998E-02 -0.32202E-03 3015 0.726E-02 0.737E-02
DAV: 17 -0.388349092696E+04 -0.43720E-02 -0.16383E-03 3180 0.472E-02 0.589E-02
DAV: 18 -0.388349329181E+04 -0.23649E-02 -0.64493E-04 3180 0.308E-02 0.369E-02
DAV: 19 -0.388349496374E+04 -0.16719E-02 -0.19151E-04 3255 0.191E-02 0.242E-02
DAV: 20 -0.388349613386E+04 -0.11701E-02 -0.13139E-04 3000 0.150E-02 0.144E-02
DAV: 21 -0.388349660338E+04 -0.46952E-03 -0.78097E-05 3120 0.915E-03 0.108E-02