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 -0.127601022860E+03 -0.12760E+03 -0.15590E+00 2048 0.177E+00 0.312E+00 DAV: 2 -0.127515279761E+03 0.85743E-01 -0.19851E-01 2048 0.772E-01 0.125E+00 DAV: 3 -0.127505127073E+03 0.10153E-01 -0.79040E-02 2496 0.411E-01 0.434E-01 DAV: 4 -0.127505280893E+03 -0.15382E-03 -0.31762E-03 2560 0.103E-01 0.340E-01 DAV: 5 -0.127505281813E+03 -0.92001E-06 -0.26470E-04 3072 0.314E-02 0.111E-01 DAV: 6 -0.127505160024E+03 0.12179E-03 -0.35254E-04 2240 0.294E-02 0.355E-02 DAV: 7 -0.127505157382E+03 0.26418E-05 -0.42135E-05 2944 0.997E-03 0.256E-02 DAV: 8 -0.127505157690E+03 -0.30784E-06 -0.20465E-06 2688 0.314E-03 0.861E-03 DAV: 9 -0.127505157762E+03 -0.72658E-07 -0.20986E-07 3072 0.870E-04 1 F= -.12750516E+03 E0= -.12751679E+03 d E =0.349018E-01