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 -0.127618753408E+03 -0.12762E+03 -0.16077E+00 2048 0.210E+00 0.340E+00 DAV: 2 -0.127514500491E+03 0.10425E+00 -0.31309E-01 2112 0.109E+00 0.131E+00 DAV: 3 -0.127504939597E+03 0.95609E-02 -0.64501E-02 2688 0.472E-01 0.671E-01 DAV: 4 -0.127504593916E+03 0.34568E-03 -0.53023E-03 2944 0.155E-01 0.353E-01 DAV: 5 -0.127504490441E+03 0.10348E-03 -0.42276E-04 2688 0.515E-02 0.135E-01 DAV: 6 -0.127504423664E+03 0.66777E-04 -0.24385E-04 2816 0.347E-02 0.332E-02 DAV: 7 -0.127504422900E+03 0.76369E-06 -0.26511E-05 2880 0.116E-02 0.973E-03 DAV: 8 -0.127504423117E+03 -0.21682E-06 -0.12148E-06 2880 0.267E-03 0.418E-03 DAV: 9 -0.127504423228E+03 -0.11107E-06 -0.17027E-07 2624 0.103E-03 0.186E-03 DAV: 10 -0.127504423248E+03 -0.19638E-07 -0.25171E-08 2176 0.382E-04 1 F= -.12750442E+03 E0= -.12751606E+03 d E =0.348967E-01