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 -0.127646460874E+03 -0.12765E+03 -0.17529E+00 2112 0.236E+00 0.366E+00 DAV: 2 -0.127514370598E+03 0.13209E+00 -0.43871E-01 2176 0.131E+00 0.134E+00 DAV: 3 -0.127504342447E+03 0.10028E-01 -0.68931E-02 2944 0.518E-01 0.734E-01 DAV: 4 -0.127503856232E+03 0.48621E-03 -0.65217E-03 2944 0.181E-01 0.373E-01 DAV: 5 -0.127503654791E+03 0.20144E-03 -0.67821E-04 3008 0.687E-02 0.146E-01 DAV: 6 -0.127503577905E+03 0.76886E-04 -0.25620E-04 2944 0.386E-02 0.273E-02 DAV: 7 -0.127503577639E+03 0.26635E-06 -0.24014E-05 3008 0.116E-02 0.140E-02 DAV: 8 -0.127503577813E+03 -0.17425E-06 -0.17896E-06 3008 0.327E-03 0.747E-03 DAV: 9 -0.127503577817E+03 -0.38581E-08 -0.16547E-06 3008 0.340E-03 0.285E-03 DAV: 10 -0.127503577848E+03 -0.30650E-07 -0.17267E-07 2624 0.924E-04 1 F= -.12750358E+03 E0= -.12751519E+03 d E =0.348384E-01