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 -0.127618523928E+03 -0.12762E+03 -0.16048E+00 2048 0.209E+00 0.348E+00
DAV: 2 -0.127514623598E+03 0.10390E+00 -0.30877E-01 2176 0.108E+00 0.135E+00
DAV: 3 -0.127505150423E+03 0.94732E-02 -0.65629E-02 2624 0.474E-01 0.666E-01
DAV: 4 -0.127504816285E+03 0.33414E-03 -0.52341E-03 2944 0.154E-01 0.364E-01
DAV: 5 -0.127504705420E+03 0.11086E-03 -0.43021E-04 2688 0.520E-02 0.123E-01
DAV: 6 -0.127504634476E+03 0.70944E-04 -0.26572E-04 2816 0.356E-02 0.293E-02
DAV: 7 -0.127504633937E+03 0.53895E-06 -0.25864E-05 2880 0.115E-02 0.107E-02
DAV: 8 -0.127504634058E+03 -0.12074E-06 -0.12912E-06 2752 0.273E-03 0.459E-03
DAV: 9 -0.127504634118E+03 -0.60112E-07 -0.19145E-07 2880 0.106E-03
1 F= -.12750463E+03 E0= -.12751621E+03 d E =0.347180E-01