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 22:14:57) gamma-only
MD_VERSION_INFO: Compiled 2023-04-16T20:44:05-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/gam from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiC O H
POSCAR found : 4 types and 380 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 0.836999942185E+04 0.83700E+04 -0.54710E+05 1680 0.113E+03
DAV: 2 -0.151158219079E+04 -0.98816E+04 -0.95280E+04 1972 0.293E+02
DAV: 3 -0.254253776232E+04 -0.10310E+04 -0.10245E+04 1904 0.101E+02
DAV: 4 -0.257127469214E+04 -0.28737E+02 -0.28625E+02 1952 0.184E+01
DAV: 5 -0.257216696294E+04 -0.89227E+00 -0.89112E+00 1936 0.300E+00 0.108E+02
DAV: 6 -0.229731822120E+04 0.27485E+03 -0.97362E+02 1824 0.298E+01 0.509E+01
DAV: 7 -0.228426988439E+04 0.13048E+02 -0.54220E+01 2064 0.791E+00 0.236E+01
DAV: 8 -0.228033926939E+04 0.39306E+01 -0.92925E+00 1912 0.411E+00 0.948E+00
DAV: 9 -0.227942939642E+04 0.90987E+00 -0.20765E+00 1952 0.211E+00 0.209E+00
DAV: 10 -0.227946307353E+04 -0.33677E-01 -0.36750E-01 1912 0.914E-01 0.145E+00
DAV: 11 -0.227946783410E+04 -0.47606E-02 -0.13880E-01 1896 0.557E-01 0.796E-01
DAV: 12 -0.227945615175E+04 0.11682E-01 -0.31333E-02 1912 0.412E-01 0.352E-01
DAV: 13 -0.227944489728E+04 0.11254E-01 -0.24103E-02 1984 0.373E-01 0.206E-01
DAV: 14 -0.227944045399E+04 0.44433E-02 -0.17162E-02 1968 0.268E-01 0.158E-01
DAV: 15 -0.227943896111E+04 0.14929E-02 -0.57279E-03 1976 0.125E-01 0.108E-01
DAV: 16 -0.227943771156E+04 0.12495E-02 -0.83070E-04 1888 0.904E-02 0.484E-02
DAV: 17 -0.227943741401E+04 0.29755E-03 -0.94092E-04 1992 0.676E-02 0.343E-02
DAV: 18 -0.227943741133E+04 0.26775E-05 -0.80811E-04 1936 0.418E-02 0.367E-02
DAV: 19 -0.227943738616E+04 0.25170E-04 -0.88939E-05 1864 0.133E-02 0.189E-02
DAV: 20 -0.227943737104E+04 0.15122E-04 -0.32693E-05 1608 0.956E-03 0.801E-03
DAV: 21 -0.227943736779E+04 0.32446E-05 -0.78491E-06 1336 0.601E-03
1 F= -.22794374E+04 E0= -.22794453E+04 d E =-.227944E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.657E-01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.657E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227940336700E+04 0.34004E-01 -0.54577E+00 1632 0.293E+00 0.907E-01
DAV: 2 -0.227941823624E+04 -0.14869E-01 -0.22779E-01 1912 0.555E-01 0.537E-01
DAV: 3 -0.227941395427E+04 0.42820E-02 -0.89864E-03 1952 0.150E-01 0.325E-01
DAV: 4 -0.227941254800E+04 0.14063E-02 -0.12639E-02 1888 0.163E-01 0.136E-01
DAV: 5 -0.227941231350E+04 0.23450E-03 -0.23957E-03 2144 0.778E-02 0.102E-01
DAV: 6 -0.227941222369E+04 0.89812E-04 -0.14392E-03 1872 0.555E-02 0.419E-02
DAV: 7 -0.227941220486E+04 0.18835E-04 -0.17072E-04 2032 0.206E-02 0.291E-02
DAV: 8 -0.227941217865E+04 0.26206E-04 -0.33383E-05 1672 0.133E-02 0.136E-02
DAV: 9 -0.227941216471E+04 0.13939E-04 -0.20529E-05 1424 0.123E-02 0.676E-03
DAV: 10 -0.227941216185E+04 0.28571E-05 -0.16302E-05 1312 0.743E-03
2 F= -.22794122E+04 E0= -.22794202E+04 d E =0.252059E-01
trial-energy change: 0.025206 1 .order 0.025093 -0.065720 0.115906
step: 0.3610(harm= 0.3618) dis= 0.00214 next Energy= -2279.449224 (dE=-0.119E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227944561307E+04 -0.33448E-01 -0.22290E+00 1616 0.187E+00 0.581E-01
DAV: 2 -0.227945167452E+04 -0.60614E-02 -0.92562E-02 1912 0.354E-01 0.343E-01
DAV: 3 -0.227944993587E+04 0.17386E-02 -0.36578E-03 1952 0.958E-02 0.206E-01
DAV: 4 -0.227944937681E+04 0.55907E-03 -0.51104E-03 1888 0.103E-01 0.865E-02
DAV: 5 -0.227944928165E+04 0.95157E-04 -0.95286E-04 2160 0.493E-02 0.643E-02
DAV: 6 -0.227944924806E+04 0.33583E-04 -0.58039E-04 1872 0.352E-02 0.266E-02
DAV: 7 -0.227944924148E+04 0.65814E-05 -0.68162E-05 1792 0.129E-02
3 F= -.22794492E+04 E0= -.22794572E+04 d E =-.118737E-01
curvature: -0.18 expect dE=-0.173E-02 dE for cont linesearch -0.132E-06
trial: gam= 0.14919 g(F)= 0.959E-02 g(S)= 0.000E+00 ort =-0.219E-03 (trialstep = 0.872E+00)
search vector abs. value= 0.110E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227944974520E+04 -0.49714E-03 -0.62727E-01 1616 0.997E-01 0.285E-01
DAV: 2 -0.227945143633E+04 -0.16911E-02 -0.23400E-02 1920 0.174E-01 0.159E-01
DAV: 3 -0.227945108405E+04 0.35228E-03 -0.10463E-03 1960 0.533E-02 0.939E-02
DAV: 4 -0.227945097382E+04 0.11023E-03 -0.91405E-04 1888 0.445E-02 0.377E-02
DAV: 5 -0.227945095151E+04 0.22304E-04 -0.15699E-04 2184 0.225E-02 0.271E-02
DAV: 6 -0.227945094540E+04 0.61159E-05 -0.91179E-05 1840 0.152E-02
4 F= -.22794509E+04 E0= -.22794588E+04 d E =-.170391E-02
trial-energy change: -0.001704 1 .order -0.001655 -0.008332 0.005022
step: 0.5487(harm= 0.5442) dis= 0.00196 next Energy= -2279.451874 (dE=-0.263E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227945168912E+04 -0.73761E-03 -0.85545E-02 1616 0.368E-01 0.103E-01
DAV: 2 -0.227945191069E+04 -0.22157E-03 -0.31709E-03 1920 0.646E-02 0.598E-02
DAV: 3 -0.227945186501E+04 0.45686E-04 -0.15095E-04 1960 0.191E-02 0.357E-02
DAV: 4 -0.227945185176E+04 0.13246E-04 -0.12886E-04 1880 0.158E-02 0.141E-02
DAV: 5 -0.227945184878E+04 0.29831E-05 -0.13150E-05 1064 0.716E-03
5 F= -.22794518E+04 E0= -.22794597E+04 d E =-.260729E-02
curvature: -0.31 expect dE=-0.242E-02 dE for cont linesearch -0.334E-10
trial: gam= 0.80692 g(F)= 0.774E-02 g(S)= 0.000E+00 ort = 0.108E-05 (trialstep = 0.596E+00)
search vector abs. value= 0.149E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227945414112E+04 -0.22894E-02 -0.39022E-01 1616 0.792E-01 0.158E-01
DAV: 2 -0.227945488701E+04 -0.74589E-03 -0.92331E-03 1904 0.110E-01 0.880E-02
DAV: 3 -0.227945478228E+04 0.10473E-03 -0.22923E-04 1952 0.243E-02 0.537E-02
DAV: 4 -0.227945475148E+04 0.30798E-04 -0.30582E-04 1880 0.266E-02 0.192E-02
DAV: 5 -0.227945475015E+04 0.13309E-05 -0.69489E-05 1832 0.119E-02
6 F= -.22794548E+04 E0= -.22794626E+04 d E =-.290137E-02
trial-energy change: -0.002901 1 .order -0.002903 -0.004610 -0.001196
step: 0.8041(harm= 0.8041) dis= 0.00273 next Energy= -2279.454961 (dE=-0.311E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227945487822E+04 -0.12673E-03 -0.47744E-02 1616 0.277E-01 0.593E-02
DAV: 2 -0.227945497800E+04 -0.99784E-04 -0.12099E-03 1912 0.397E-02 0.328E-02
DAV: 3 -0.227945496373E+04 0.14267E-04 -0.27812E-05 1568 0.979E-03 0.200E-02
DAV: 4 -0.227945496068E+04 0.30539E-05 -0.59528E-05 1792 0.122E-02
7 F= -.22794550E+04 E0= -.22794629E+04 d E =-.311190E-02
curvature: -0.77 expect dE=-0.655E-02 dE for cont linesearch -0.142E-05
trial: gam= 1.10635 g(F)= 0.846E-02 g(S)= 0.000E+00 ort =-0.166E-03 (trialstep = 0.361E+00)
search vector abs. value= 0.263E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227945685711E+04 -0.18934E-02 -0.20465E-01 1616 0.573E-01 0.119E-01
DAV: 2 -0.227945723742E+04 -0.38031E-03 -0.47293E-03 1912 0.782E-02 0.615E-02
DAV: 3 -0.227945719984E+04 0.37586E-04 -0.12769E-04 1944 0.156E-02 0.377E-02
DAV: 4 -0.227945718654E+04 0.13301E-04 -0.94609E-05 1896 0.147E-02 0.110E-02
DAV: 5 -0.227945718654E+04 -0.25175E-08 -0.19373E-05 1144 0.672E-03