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 -0.127613227128E+03 -0.12761E+03 -0.16514E+00 2176 0.208E+00 0.331E+00 DAV: 2 -0.127517246002E+03 0.95981E-01 -0.23116E-01 2176 0.921E-01 0.134E+00 DAV: 3 -0.127505233488E+03 0.12013E-01 -0.93754E-02 2624 0.509E-01 0.458E-01 DAV: 4 -0.127505321720E+03 -0.88232E-04 -0.43996E-03 2560 0.140E-01 0.357E-01 DAV: 5 -0.127505244638E+03 0.77082E-04 -0.43709E-04 3072 0.500E-02 0.810E-02 DAV: 6 -0.127505140209E+03 0.10443E-03 -0.39331E-04 2496 0.357E-02 0.348E-02 DAV: 7 -0.127505142267E+03 -0.20584E-05 -0.49906E-05 3072 0.127E-02 0.147E-02 DAV: 8 -0.127505142016E+03 0.25083E-06 -0.59872E-06 2496 0.464E-03 0.683E-03 DAV: 9 -0.127505142115E+03 -0.98893E-07 -0.31569E-07 3072 0.125E-03 1 F= -.12750514E+03 E0= -.12751679E+03 d E =0.349323E-01