running 3 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 1 groups
distr: one band on 3 cores, 1 groups
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR C H O N
POSCAR found : 4 types and 482 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
LDA part: xc-table for Pade appr. of Perdew
WARNING: stress and forces are not correct
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
charge-density read from file: (C129N6O21H85)2
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.437967617305E+04 0.43797E+04 -0.48170E+05 47952 0.365E+02
DAV: 2 -0.297165967848E+04 -0.73513E+04 -0.69339E+04 57824 0.126E+02
DAV: 3 -0.330022254187E+04 -0.32856E+03 -0.32252E+03 56440 0.234E+01
DAV: 4 -0.330284872722E+04 -0.26262E+01 -0.26252E+01 55744 0.221E+00
DAV: 5 -0.330286755568E+04 -0.18828E-01 -0.18828E-01 56168 0.171E-01
DAV: 6 -0.330286776625E+04 -0.21057E-03 -0.21057E-03 55976 0.162E-02
DAV: 7 -0.330286776925E+04 -0.30022E-05 -0.30022E-05 49816 0.165E-03