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 0.846266627730E+04 0.84627E+04 -0.54632E+05 1664 0.113E+03
DAV: 2 -0.150784917149E+04 -0.99705E+04 -0.96092E+04 1980 0.294E+02
DAV: 3 -0.254449996721E+04 -0.10367E+04 -0.10303E+04 1904 0.102E+02
DAV: 4 -0.257330033213E+04 -0.28800E+02 -0.28686E+02 1960 0.184E+01
DAV: 5 -0.257421209318E+04 -0.91176E+00 -0.91054E+00 1920 0.304E+00 0.109E+02
DAV: 6 -0.229801882709E+04 0.27619E+03 -0.97424E+02 1840 0.299E+01 0.511E+01
DAV: 7 -0.228475050069E+04 0.13268E+02 -0.54843E+01 2064 0.793E+00 0.236E+01
DAV: 8 -0.228081147472E+04 0.39390E+01 -0.92736E+00 1904 0.411E+00 0.948E+00
DAV: 9 -0.227990277914E+04 0.90870E+00 -0.20792E+00 1952 0.212E+00 0.209E+00
DAV: 10 -0.227994046641E+04 -0.37687E-01 -0.37253E-01 1920 0.916E-01 0.157E+00
DAV: 11 -0.227994439866E+04 -0.39323E-02 -0.33991E-01 1960 0.488E-01 0.100E+00
DAV: 12 -0.227993472216E+04 0.96765E-02 -0.49619E-02 1832 0.408E-01 0.418E-01
DAV: 13 -0.227992229371E+04 0.12428E-01 -0.23157E-02 2032 0.389E-01 0.253E-01
DAV: 14 -0.227991602469E+04 0.62690E-02 -0.23053E-02 1904 0.338E-01 0.179E-01
DAV: 15 -0.227991505331E+04 0.97139E-03 -0.11195E-02 1920 0.145E-01 0.155E-01
DAV: 16 -0.227991384003E+04 0.12133E-02 -0.14843E-03 1888 0.620E-02 0.816E-02
DAV: 17 -0.227991290870E+04 0.93134E-03 -0.75956E-04 1928 0.893E-02 0.428E-02
DAV: 18 -0.227991284384E+04 0.64856E-04 -0.10902E-03 1944 0.564E-02 0.279E-02
DAV: 19 -0.227991285056E+04 -0.67172E-05 -0.32059E-04 1840 0.222E-02 0.346E-02
DAV: 20 -0.227991282489E+04 0.25664E-04 -0.51697E-05 1768 0.967E-03 0.130E-02
DAV: 21 -0.227991281852E+04 0.63682E-05 -0.17638E-05 1272 0.750E-03
1 F= -.22799128E+04 E0= -.22799207E+04 d E =-.227991E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.124E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.124E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227986593572E+04 0.46889E-01 -0.10375E+01 1616 0.403E+00 0.121E+00
DAV: 2 -0.227988959314E+04 -0.23657E-01 -0.38978E-01 1920 0.712E-01 0.684E-01
DAV: 3 -0.227988218663E+04 0.74065E-02 -0.16863E-02 1960 0.194E-01 0.405E-01
DAV: 4 -0.227988007203E+04 0.21146E-02 -0.15653E-02 1880 0.180E-01 0.155E-01
DAV: 5 -0.227987978701E+04 0.28502E-03 -0.28745E-03 2192 0.887E-02 0.102E-01
DAV: 6 -0.227987973197E+04 0.55039E-04 -0.16337E-03 1872 0.592E-02 0.499E-02
DAV: 7 -0.227987969237E+04 0.39597E-04 -0.22460E-04 1960 0.230E-02 0.371E-02
DAV: 8 -0.227987966190E+04 0.30468E-04 -0.14277E-04 1856 0.179E-02 0.161E-02
DAV: 9 -0.227987964491E+04 0.16995E-04 -0.15039E-05 1408 0.105E-02 0.956E-03
DAV: 10 -0.227987963842E+04 0.64885E-05 -0.15867E-05 1352 0.761E-03
2 F= -.22798796E+04 E0= -.22798875E+04 d E =0.331801E-01
trial-energy change: 0.033180 1 .order 0.031676 -0.124250 0.187602
step: 0.3915(harm= 0.3984) dis= 0.00407 next Energy= -2279.937052 (dE=-0.242E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227993190377E+04 -0.52259E-01 -0.38387E+00 1616 0.244E+00 0.743E-01
DAV: 2 -0.227994063154E+04 -0.87278E-02 -0.14260E-01 1920 0.432E-01 0.413E-01
DAV: 3 -0.227993792951E+04 0.27020E-02 -0.61722E-03 1960 0.117E-01 0.242E-01
DAV: 4 -0.227993720828E+04 0.72123E-03 -0.59116E-03 1880 0.110E-01 0.930E-02
DAV: 5 -0.227993710525E+04 0.10303E-03 -0.10605E-03 2192 0.534E-02 0.621E-02
DAV: 6 -0.227993708873E+04 0.16517E-04 -0.61060E-04 1872 0.360E-02 0.300E-02
DAV: 7 -0.227993707474E+04 0.13993E-04 -0.80600E-05 1904 0.135E-02 0.224E-02
DAV: 8 -0.227993706322E+04 0.11516E-04 -0.47552E-05 1704 0.104E-02 0.955E-03
DAV: 9 -0.227993705728E+04 0.59463E-05 -0.58215E-06 1272 0.620E-03
3 F= -.22799371E+04 E0= -.22799449E+04 d E =-.242388E-01
curvature: -0.20 expect dE=-0.485E-02 dE for cont linesearch -0.119E-07
trial: gam= 0.19530 g(F)= 0.244E-01 g(S)= 0.000E+00 ort = 0.861E-04 (trialstep = 0.878E+00)
search vector abs. value= 0.291E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227994150057E+04 -0.44373E-02 -0.23263E+00 1616 0.194E+00 0.466E-01
DAV: 2 -0.227994580993E+04 -0.43094E-02 -0.63566E-02 1920 0.292E-01 0.232E-01
DAV: 3 -0.227994492342E+04 0.88652E-03 -0.26266E-03 1952 0.754E-02 0.132E-01
DAV: 4 -0.227994469803E+04 0.22539E-03 -0.15977E-03 1896 0.566E-02 0.520E-02
DAV: 5 -0.227994467311E+04 0.24920E-04 -0.24489E-04 2152 0.266E-02 0.329E-02
DAV: 6 -0.227994466949E+04 0.36152E-05 -0.13680E-04 1856 0.179E-02 0.163E-02
DAV: 7 -0.227994466643E+04 0.30660E-05 -0.23341E-05 1312 0.736E-03
4 F= -.22799447E+04 E0= -.22799526E+04 d E =-.760915E-02
trial-energy change: -0.007609 1 .order -0.007673 -0.021403 0.006057
step: 0.6824(harm= 0.6846) dis= 0.00319 next Energy= -2279.945343 (dE=-0.829E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227994515947E+04 -0.48997E-03 -0.11527E-01 1616 0.431E-01 0.102E-01
DAV: 2 -0.227994538611E+04 -0.22664E-03 -0.31470E-03 1920 0.649E-02 0.523E-02
DAV: 3 -0.227994534588E+04 0.40232E-04 -0.11949E-04 1952 0.161E-02 0.302E-02
DAV: 4 -0.227994533785E+04 0.80236E-05 -0.88841E-05 1880 0.131E-02
5 F= -.22799453E+04 E0= -.22799532E+04 d E =-.828058E-02
curvature: -0.41 expect dE=-0.839E-02 dE for cont linesearch -0.279E-05
trial: gam= 0.82833 g(F)= 0.205E-01 g(S)= 0.000E+00 ort = 0.446E-03 (trialstep = 0.593E+00)
search vector abs. value= 0.412E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227994867460E+04 -0.33287E-02 -0.16511E+00 1592 0.163E+00 0.358E-01
DAV: 2 -0.227995163345E+04 -0.29589E-02 -0.39439E-02 1912 0.228E-01 0.167E-01
DAV: 3 -0.227995113037E+04 0.50308E-03 -0.12210E-03 1936 0.524E-02 0.965E-02
DAV: 4 -0.227995097958E+04 0.15079E-03 -0.86384E-04 1888 0.418E-02 0.322E-02
DAV: 5 -0.227995097738E+04 0.22049E-05 -0.15756E-04 1952 0.190E-02 0.238E-02
DAV: 6 -0.227995097586E+04 0.15170E-05 -0.73507E-05 1816 0.122E-02
6 F= -.22799510E+04 E0= -.22799589E+04 d E =-.563801E-02
trial-energy change: -0.005638 1 .order -0.005664 -0.012377 0.001050
step: 0.5463(harm= 0.5463) dis= 0.00258 next Energy= -2279.951043 (dE=-0.570E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227995098584E+04 -0.84643E-05 -0.98399E-03 1616 0.126E-01 0.249E-02
DAV: 2 -0.227995100418E+04 -0.18337E-04 -0.24082E-04 1904 0.181E-02 0.147E-02
DAV: 3 -0.227995100153E+04 0.26479E-05 -0.76115E-06 1024 0.416E-03
7 F= -.22799510E+04 E0= -.22799589E+04 d E =-.566368E-02
curvature: -0.54 expect dE=-0.574E-02 dE for cont linesearch -0.561E-06
trial: gam= 0.51294 g(F)= 0.106E-01 g(S)= 0.000E+00 ort = 0.207E-03 (trialstep = 0.583E+00)
search vector abs. value= 0.217E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227995278677E+04 -0.17826E-02 -0.69528E-01 1600 0.106E+00 0.230E-01
DAV: 2 -0.227995422479E+04 -0.14380E-02 -0.18611E-02 1912 0.158E-01 0.118E-01
DAV: 3 -0.227995403085E+04 0.19394E-03 -0.52189E-04 1944 0.325E-02 0.725E-02
DAV: 4 -0.227995395673E+04 0.74116E-04 -0.46842E-04 1880 0.319E-02 0.244E-02
DAV: 5 -0.227995395336E+04 0.33685E-05 -0.87552E-05 1880 0.144E-02