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 0.830724104061E+04 0.83072E+04 -0.54794E+05 1688 0.113E+03
DAV: 2 -0.153485500867E+04 -0.98421E+04 -0.95109E+04 1972 0.292E+02
DAV: 3 -0.254562036053E+04 -0.10108E+04 -0.10044E+04 1912 0.100E+02
DAV: 4 -0.257346666692E+04 -0.27846E+02 -0.27732E+02 1936 0.181E+01
DAV: 5 -0.257437231220E+04 -0.90565E+00 -0.90438E+00 1952 0.301E+00 0.109E+02
DAV: 6 -0.229815214759E+04 0.27622E+03 -0.97418E+02 1840 0.299E+01 0.512E+01
DAV: 7 -0.228491523937E+04 0.13237E+02 -0.55309E+01 2080 0.794E+00 0.236E+01
DAV: 8 -0.228098005019E+04 0.39352E+01 -0.92578E+00 1904 0.411E+00 0.950E+00
DAV: 9 -0.228007106140E+04 0.90899E+00 -0.21264E+00 1952 0.212E+00 0.210E+00
DAV: 10 -0.228010224602E+04 -0.31185E-01 -0.36472E-01 1928 0.904E-01 0.143E+00
DAV: 11 -0.228011518641E+04 -0.12940E-01 -0.14924E-01 1856 0.615E-01 0.135E+00
DAV: 12 -0.228010554394E+04 0.96425E-02 -0.56030E-01 2048 0.369E-01 0.612E-01
DAV: 13 -0.228009441229E+04 0.11132E-01 -0.23480E-02 1920 0.320E-01 0.307E-01
DAV: 14 -0.228008508557E+04 0.93267E-02 -0.18309E-02 2056 0.327E-01 0.171E-01
DAV: 15 -0.228008258151E+04 0.25041E-02 -0.13103E-02 1960 0.213E-01 0.137E-01
DAV: 16 -0.228008143445E+04 0.11471E-02 -0.29543E-03 1872 0.918E-02 0.944E-02
DAV: 17 -0.228008038612E+04 0.10483E-02 -0.78452E-04 2040 0.928E-02 0.463E-02
DAV: 18 -0.228008020494E+04 0.18119E-03 -0.10656E-03 2016 0.585E-02 0.407E-02
DAV: 19 -0.228008016143E+04 0.43502E-04 -0.47215E-04 1912 0.296E-02 0.358E-02
DAV: 20 -0.228008010320E+04 0.58233E-04 -0.55119E-05 1760 0.139E-02 0.242E-02
DAV: 21 -0.228008000472E+04 0.98483E-04 -0.13876E-04 1960 0.266E-02 0.195E-02
DAV: 22 -0.228007998969E+04 0.15024E-04 -0.10730E-04 1832 0.156E-02 0.155E-02
DAV: 23 -0.228007998925E+04 0.43903E-06 -0.29130E-05 1336 0.649E-03
1 F= -.22800800E+04 E0= -.22800881E+04 d E =-.228008E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.111E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.111E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.228003308771E+04 0.46902E-01 -0.10991E+01 1616 0.416E+00 0.120E+00
DAV: 2 -0.228005581517E+04 -0.22727E-01 -0.37812E-01 1920 0.701E-01 0.626E-01
DAV: 3 -0.228004916136E+04 0.66538E-02 -0.17310E-02 1936 0.192E-01 0.360E-01
DAV: 4 -0.228004730610E+04 0.18553E-02 -0.90062E-03 1904 0.141E-01 0.126E-01
DAV: 5 -0.228004721153E+04 0.94569E-04 -0.19944E-03 2120 0.736E-02 0.737E-02
DAV: 6 -0.228004718749E+04 0.24039E-04 -0.66381E-04 1888 0.378E-02 0.414E-02
DAV: 7 -0.228004715242E+04 0.35064E-04 -0.77382E-05 1960 0.170E-02 0.263E-02
DAV: 8 -0.228004712743E+04 0.24993E-04 -0.53435E-05 1824 0.161E-02 0.104E-02
DAV: 9 -0.228004711981E+04 0.76224E-05 -0.19163E-05 1376 0.102E-02
2 F= -.22800471E+04 E0= -.22800550E+04 d E =0.328694E-01
trial-energy change: 0.032869 1 .order 0.031264 -0.110912 0.173441
step: 0.3821(harm= 0.3901) dis= 0.00341 next Energy= -2280.101087 (dE=-0.211E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.228009558257E+04 -0.48455E-01 -0.41947E+00 1616 0.257E+00 0.747E-01
DAV: 2 -0.228010426477E+04 -0.86822E-02 -0.14257E-01 1920 0.430E-01 0.384E-01
DAV: 3 -0.228010176366E+04 0.25011E-02 -0.65846E-03 1936 0.119E-01 0.218E-01
DAV: 4 -0.228010111746E+04 0.64620E-03 -0.34314E-03 1912 0.858E-02 0.749E-02
DAV: 5 -0.228010108983E+04 0.27637E-04 -0.72114E-04 2128 0.438E-02 0.439E-02
DAV: 6 -0.228010108793E+04 0.18946E-05 -0.23050E-04 1888 0.220E-02 0.248E-02
DAV: 7 -0.228010107533E+04 0.12603E-04 -0.23448E-05 1392 0.975E-03 0.159E-02
DAV: 8 -0.228010106783E+04 0.75005E-05 -0.30019E-05 1624 0.106E-02
3 F= -.22801011E+04 E0= -.22801090E+04 d E =-.210786E-01
curvature: -0.19 expect dE=-0.500E-02 dE for cont linesearch -0.272E-07
trial: gam= 0.22990 g(F)= 0.256E-01 g(S)= 0.000E+00 ort = 0.124E-03 (trialstep = 0.876E+00)
search vector abs. value= 0.315E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.228010449862E+04 -0.34233E-02 -0.28051E+00 1600 0.211E+00 0.528E-01
DAV: 2 -0.228010978778E+04 -0.52892E-02 -0.74965E-02 1904 0.312E-01 0.241E-01
DAV: 3 -0.228010874787E+04 0.10399E-02 -0.28384E-03 1936 0.779E-02 0.137E-01
DAV: 4 -0.228010848805E+04 0.25982E-03 -0.15487E-03 1896 0.564E-02 0.500E-02
DAV: 5 -0.228010847346E+04 0.14591E-04 -0.27517E-04 2088 0.269E-02 0.307E-02
DAV: 6 -0.228010846899E+04 0.44754E-05 -0.11408E-04 1888 0.160E-02 0.161E-02
DAV: 7 -0.228010846476E+04 0.42221E-05 -0.16143E-05 1248 0.710E-03
4 F= -.22801085E+04 E0= -.22801165E+04 d E =-.739694E-02
trial-energy change: -0.007397 1 .order -0.007436 -0.022481 0.007610
step: 0.6548(harm= 0.6548) dis= 0.00309 next Energy= -2280.109466 (dE=-0.840E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.228010914470E+04 -0.67572E-03 -0.17893E-01 1600 0.533E-01 0.132E-01
DAV: 2 -0.228010949900E+04 -0.35429E-03 -0.47576E-03 1904 0.784E-02 0.616E-02
DAV: 3 -0.228010943841E+04 0.60592E-04 -0.16971E-04 1928 0.191E-02 0.352E-02
DAV: 4 -0.228010942721E+04 0.11201E-04 -0.10721E-04 1896 0.143E-02 0.125E-02
DAV: 5 -0.228010942700E+04 0.20230E-06 -0.14614E-05 1112 0.636E-03
5 F= -.22801094E+04 E0= -.22801174E+04 d E =-.835917E-02
curvature: -0.40 expect dE=-0.920E-02 dE for cont linesearch -0.113E-06
trial: gam= 0.89206 g(F)= 0.229E-01 g(S)= 0.000E+00 ort = 0.940E-04 (trialstep = 0.545E+00)
search vector abs. value= 0.481E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.228011322276E+04 -0.37956E-02 -0.15443E+00 1600 0.158E+00 0.326E-01
DAV: 2 -0.228011582740E+04 -0.26046E-02 -0.35935E-02 1920 0.220E-01 0.160E-01
DAV: 3 -0.228011539804E+04 0.42936E-03 -0.12609E-03 1944 0.503E-02 0.927E-02
DAV: 4 -0.228011527028E+04 0.12777E-03 -0.67280E-04 1904 0.372E-02 0.320E-02
DAV: 5 -0.228011526964E+04 0.63216E-06 -0.12764E-04 1968 0.165E-02 0.205E-02
DAV: 6 -0.228011526869E+04 0.95111E-06 -0.53205E-05 1704 0.107E-02
6 F= -.22801153E+04 E0= -.22801233E+04 d E =-.584169E-02
trial-energy change: -0.005842 1 .order -0.005830 -0.012510 0.000850
step: 0.5107(harm= 0.5107) dis= 0.00275 next Energy= -2280.115284 (dE=-0.586E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.228011527741E+04 -0.77612E-05 -0.60759E-03 1616 0.990E-02 0.191E-02
DAV: 2 -0.228011528755E+04 -0.10147E-04 -0.13940E-04 1928 0.140E-02 0.112E-02