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 -0.127653722855E+03 -0.12765E+03 -0.13835E+00 2048 0.245E+00 0.141E+00 DAV: 2 -0.127526573908E+03 0.12715E+00 -0.19206E-01 2048 0.101E+00 0.552E-01 DAV: 3 -0.127505598841E+03 0.20975E-01 -0.77456E-02 2496 0.578E-01 0.170E-01 DAV: 4 -0.127505569175E+03 0.29667E-04 -0.43528E-03 2240 0.139E-01 0.855E-02 DAV: 5 -0.127505470675E+03 0.98499E-04 -0.39883E-04 3072 0.418E-02 0.623E-02 DAV: 6 -0.127505462461E+03 0.82144E-05 -0.42362E-05 2432 0.142E-02 0.470E-02 DAV: 7 -0.127505466764E+03 -0.43033E-05 -0.22023E-05 2944 0.113E-02 0.124E-02 DAV: 8 -0.127505466850E+03 -0.86238E-07 -0.51511E-06 2560 0.477E-03 0.572E-03 DAV: 9 -0.127505467006E+03 -0.15566E-06 -0.34309E-07 3008 0.125E-03 0.331E-03 DAV: 10 -0.127505467130E+03 -0.12366E-06 -0.12902E-07 2816 0.767E-04 0.207E-03 DAV: 11 -0.127505467181E+03 -0.51350E-07 -0.71312E-08 2432 0.576E-04 1 F= -.12750547E+03 E0= -.12751710E+03 d E =0.348872E-01