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 ----------------------------------------------------------------------------- | | | 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). | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID reading WAVECAR the WAVECAR file was read successfully initial charge from wavefunction entering main loop N E dE d eps ncg rms rms(c) DAV: 1 -0.127965872356E+03 -0.12797E+03 -0.42307E+00 2048 0.599E+00 0.360E+00 DAV: 2 -0.127551555732E+03 0.41432E+00 -0.66828E-01 2048 0.235E+00 0.120E+00 DAV: 3 -0.127504972349E+03 0.46583E-01 -0.17866E-01 2496 0.114E+00 0.322E-01 DAV: 4 -0.127504686886E+03 0.28546E-03 -0.11441E-02 2432 0.232E-01 0.145E-01 DAV: 5 -0.127504498685E+03 0.18820E-03 -0.97043E-04 3008 0.757E-02 0.913E-02 DAV: 6 -0.127504478097E+03 0.20588E-04 -0.66841E-05 2816 0.209E-02 0.624E-02 DAV: 7 -0.127504474282E+03 0.38150E-05 -0.35302E-05 2944 0.145E-02 0.218E-02 DAV: 8 -0.127504475045E+03 -0.76245E-06 -0.54595E-06 2880 0.512E-03 0.938E-03 DAV: 9 -0.127504475177E+03 -0.13284E-06 -0.22629E-07 3072 0.120E-03 0.497E-03 DAV: 10 -0.127504475274E+03 -0.96497E-07 -0.10803E-07 2688 0.842E-04 1 F= -.12750448E+03 E0= -.12751607E+03 d E =0.347713E-01