running 4 mpi-ranks, on 1 nodes
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 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 SiC N H B O
POSCAR found : 6 types and 131 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
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ... GRIDC
FFT: planning ... GRID_SOFT
FFT: planning ... GRID
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.278709150969E+04 0.27871E+04 -0.22643E+05 5320 0.117E+03
DAV: 2 -0.649272010414E+03 -0.34364E+04 -0.33094E+04 6460 0.294E+02
DAV: 3 -0.946039737221E+03 -0.29677E+03 -0.29420E+03 6200 0.922E+01
DAV: 4 -0.953083908101E+03 -0.70442E+01 -0.70093E+01 6344 0.145E+01
DAV: 5 -0.953296866033E+03 -0.21296E+00 -0.21257E+00 6296 0.232E+00 0.718E+01
DAV: 6 -0.856001917281E+03 0.97295E+02 -0.39117E+02 5952 0.329E+01 0.357E+01
DAV: 7 -0.853636498393E+03 0.23654E+01 -0.17737E+01 6184 0.787E+00 0.156E+01
DAV: 8 -0.852749769443E+03 0.88673E+00 -0.35332E+00 6344 0.405E+00 0.653E+00
DAV: 9 -0.852706047091E+03 0.43722E-01 -0.70256E-01 6368 0.199E+00 0.174E+00
DAV: 10 -0.852668347481E+03 0.37700E-01 -0.16108E-01 6120 0.879E-01 0.996E-01
DAV: 11 -0.852698903733E+03 -0.30556E-01 -0.65396E-02 6832 0.811E-01 0.137E+00
DAV: 12 -0.852673572519E+03 0.25331E-01 -0.30213E-02 6216 0.487E-01 0.492E-01
DAV: 13 -0.852675865393E+03 -0.22929E-02 -0.91034E-03 5888 0.240E-01 0.268E-01
DAV: 14 -0.852676581549E+03 -0.71616E-03 -0.43428E-03 6440 0.165E-01 0.831E-02
DAV: 15 -0.852676786180E+03 -0.20463E-03 -0.11826E-03 6560 0.101E-01 0.587E-02
DAV: 16 -0.852676801960E+03 -0.15780E-04 -0.35165E-04 6024 0.383E-02 0.334E-02
DAV: 17 -0.852676794168E+03 0.77928E-05 -0.97099E-05 6088 0.222E-02
1 F= -.85267679E+03 E0= -.85265840E+03 d E =-.852677E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.184E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.184E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.840919219608E+03 0.11758E+02 -0.25587E+03 5312 0.101E+02 0.266E+01
DAV: 2 -0.851235657700E+03 -0.10316E+02 -0.12229E+02 6336 0.194E+01 0.109E+01
DAV: 3 -0.849857940682E+03 0.13777E+01 -0.32278E+00 6256 0.432E+00 0.733E+00