Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 groups
vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 3 types and 20 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
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 0.606369388819E+03 0.60637E+03 -0.53999E+04 4096 0.665E+02
DAV: 2 -0.987131157260E+02 -0.70508E+03 -0.69415E+03 6016 0.185E+02
DAV: 3 -0.139017610980E+03 -0.40304E+02 -0.40243E+02 8128 0.402E+01
DAV: 4 -0.139371550822E+03 -0.35394E+00 -0.35392E+00 5696 0.348E+00
DAV: 5 -0.139377773470E+03 -0.62226E-02 -0.62226E-02 6976 0.354E-01 0.314E+01
DAV: 6 -0.127473197246E+03 0.11905E+02 -0.32183E+01 4224 0.112E+01 0.161E+01
DAV: 7 -0.127476206893E+03 -0.30096E-02 -0.29355E+00 7168 0.338E+00 0.871E+00
DAV: 8 -0.127553262313E+03 -0.77055E-01 -0.97275E-01 4672 0.209E+00 0.169E+00
DAV: 9 -0.127484417888E+03 0.68844E-01 -0.35337E-01 5440 0.124E+00 0.511E-01
DAV: 10 -0.127484253860E+03 0.16403E-03 -0.17638E-02 5952 0.318E-01 0.218E-01
DAV: 11 -0.127486696642E+03 -0.24428E-02 -0.34602E-03 5824 0.154E-01 0.166E-01
DAV: 12 -0.127486490874E+03 0.20577E-03 -0.67197E-04 5888 0.610E-02 0.760E-02
DAV: 13 -0.127486510549E+03 -0.19675E-04 -0.11512E-04 5824 0.239E-02 0.173E-02
DAV: 14 -0.127486530893E+03 -0.20344E-04 -0.21631E-05 5632 0.105E-02 0.137E-02
DAV: 15 -0.127486531394E+03 -0.50120E-06 -0.10927E-05 4864 0.756E-03
1 F= -.12748653E+03 E0= -.12749736E+03 d E =0.324888E-01 mag= 0.0000