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 -0.127668010802E+03 -0.12767E+03 -0.14487E+00 2176 0.296E+00 0.140E+00 DAV: 2 -0.127532079073E+03 0.13593E+00 -0.22559E-01 2240 0.113E+00 0.596E-01 DAV: 3 -0.127505655222E+03 0.26424E-01 -0.90045E-02 2688 0.671E-01 0.176E-01 DAV: 4 -0.127505521702E+03 0.13352E-03 -0.78075E-03 2944 0.182E-01 0.112E-01 DAV: 5 -0.127505195150E+03 0.32655E-03 -0.48048E-04 3136 0.518E-02 0.572E-02 DAV: 6 -0.127505054558E+03 0.14059E-03 -0.34062E-04 3072 0.511E-02 0.377E-02 DAV: 7 -0.127505053175E+03 0.13828E-05 -0.93875E-05 3072 0.233E-02 0.187E-02 DAV: 8 -0.127505055962E+03 -0.27877E-05 -0.20274E-05 2880 0.902E-03 0.129E-02 DAV: 9 -0.127505055703E+03 0.25978E-06 -0.14611E-06 2816 0.302E-03 0.826E-03 DAV: 10 -0.127505055800E+03 -0.97372E-07 -0.88871E-07 3008 0.207E-03 1 F= -.12750506E+03 E0= -.12751666E+03 d E =0.347991E-01