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 -0.127652848321E+03 -0.12765E+03 -0.13798E+00 2048 0.245E+00 0.140E+00 DAV: 2 -0.127525886393E+03 0.12696E+00 -0.18677E-01 2048 0.991E-01 0.551E-01 DAV: 3 -0.127504728977E+03 0.21157E-01 -0.77789E-02 2496 0.570E-01 0.166E-01 DAV: 4 -0.127504783561E+03 -0.54584E-04 -0.49840E-03 2240 0.145E-01 0.855E-02 DAV: 5 -0.127504691080E+03 0.92482E-04 -0.39561E-04 3072 0.420E-02 0.618E-02 DAV: 6 -0.127504683375E+03 0.77048E-05 -0.40331E-05 2624 0.141E-02 0.463E-02 DAV: 7 -0.127504688304E+03 -0.49296E-05 -0.21863E-05 2944 0.114E-02 0.119E-02 DAV: 8 -0.127504688233E+03 0.71537E-07 -0.50029E-06 2624 0.473E-03 0.580E-03 DAV: 9 -0.127504688378E+03 -0.14524E-06 -0.33175E-07 2944 0.122E-03 0.336E-03 DAV: 10 -0.127504688489E+03 -0.11098E-06 -0.12171E-07 2688 0.749E-04 0.222E-03 DAV: 11 -0.127504688544E+03 -0.54792E-07 -0.67895E-08 2432 0.567E-04 1 F= -.12750469E+03 E0= -.12751627E+03 d E =0.347574E-01