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 0.845317728535E+04 0.84532E+04 -0.54604E+05 1664 0.113E+03
DAV: 2 -0.150242518575E+04 -0.99556E+04 -0.95966E+04 1988 0.293E+02
DAV: 3 -0.254199738675E+04 -0.10396E+04 -0.10332E+04 1912 0.102E+02
DAV: 4 -0.257100038220E+04 -0.29003E+02 -0.28891E+02 1960 0.185E+01
DAV: 5 -0.257189841745E+04 -0.89804E+00 -0.89688E+00 1960 0.302E+00 0.108E+02
DAV: 6 -0.229704334940E+04 0.27486E+03 -0.97312E+02 1832 0.298E+01 0.509E+01
DAV: 7 -0.228399601807E+04 0.13047E+02 -0.54446E+01 2056 0.792E+00 0.235E+01
DAV: 8 -0.228006491413E+04 0.39311E+01 -0.92553E+00 1912 0.410E+00 0.949E+00
DAV: 9 -0.227915448433E+04 0.91043E+00 -0.20917E+00 1960 0.212E+00 0.210E+00
DAV: 10 -0.227919072438E+04 -0.36240E-01 -0.37440E-01 1920 0.917E-01 0.161E+00
DAV: 11 -0.227919385204E+04 -0.31277E-02 -0.38890E-01 2008 0.481E-01 0.103E+00
DAV: 12 -0.227918453457E+04 0.93175E-02 -0.54164E-02 1824 0.415E-01 0.428E-01
DAV: 13 -0.227917234056E+04 0.12194E-01 -0.23539E-02 2024 0.388E-01 0.266E-01
DAV: 14 -0.227916597021E+04 0.63704E-02 -0.24133E-02 1920 0.344E-01 0.182E-01
DAV: 15 -0.227916499925E+04 0.97096E-03 -0.11347E-02 1944 0.145E-01 0.159E-01
DAV: 16 -0.227916364711E+04 0.13521E-02 -0.16529E-03 1864 0.660E-02 0.802E-02
DAV: 17 -0.227916268942E+04 0.95769E-03 -0.77109E-04 1944 0.918E-02 0.454E-02
DAV: 18 -0.227916261292E+04 0.76502E-04 -0.12527E-03 1936 0.629E-02 0.292E-02
DAV: 19 -0.227916262696E+04 -0.14043E-04 -0.38797E-04 1840 0.234E-02 0.383E-02
DAV: 20 -0.227916259843E+04 0.28531E-04 -0.63365E-05 1784 0.104E-02 0.144E-02
DAV: 21 -0.227916259150E+04 0.69304E-05 -0.17994E-05 1248 0.763E-03
1 F= -.22791626E+04 E0= -.22791706E+04 d E =-.227916E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.661E-01 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.661E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227912870451E+04 0.33894E-01 -0.53324E+00 1632 0.290E+00 0.889E-01
DAV: 2 -0.227914332827E+04 -0.14624E-01 -0.22512E-01 1912 0.553E-01 0.539E-01
DAV: 3 -0.227913910759E+04 0.42207E-02 -0.90472E-03 1944 0.150E-01 0.329E-01
DAV: 4 -0.227913769522E+04 0.14124E-02 -0.12842E-02 1880 0.163E-01 0.138E-01
DAV: 5 -0.227913744299E+04 0.25223E-03 -0.23300E-03 2160 0.780E-02 0.101E-01
DAV: 6 -0.227913735401E+04 0.88981E-04 -0.14944E-03 1872 0.571E-02 0.409E-02
DAV: 7 -0.227913733735E+04 0.16656E-04 -0.18892E-04 1984 0.208E-02 0.294E-02
DAV: 8 -0.227913731215E+04 0.25202E-04 -0.39778E-05 1768 0.131E-02 0.135E-02
DAV: 9 -0.227913729857E+04 0.13578E-04 -0.17012E-05 1368 0.118E-02 0.673E-03
DAV: 10 -0.227913729588E+04 0.26936E-05 -0.16690E-05 1312 0.742E-03
2 F= -.22791373E+04 E0= -.22791452E+04 d E =0.252956E-01
trial-energy change: 0.025296 1 .order 0.025279 -0.066126 0.116684
step: 0.3617(harm= 0.3617) dis= 0.00316 next Energy= -2279.174551 (dE=-0.120E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227917099581E+04 -0.33697E-01 -0.21727E+00 1616 0.185E+00 0.568E-01
DAV: 2 -0.227917697124E+04 -0.59754E-02 -0.91509E-02 1912 0.352E-01 0.344E-01
DAV: 3 -0.227917526699E+04 0.17043E-02 -0.36679E-03 1944 0.953E-02 0.209E-01
DAV: 4 -0.227917470809E+04 0.55890E-03 -0.51404E-03 1880 0.103E-01 0.872E-02
DAV: 5 -0.227917460815E+04 0.99944E-04 -0.92185E-04 2160 0.491E-02 0.638E-02
DAV: 6 -0.227917457482E+04 0.33331E-04 -0.59830E-04 1872 0.362E-02 0.260E-02
DAV: 7 -0.227917456856E+04 0.62636E-05 -0.76799E-05 1856 0.131E-02
3 F= -.22791746E+04 E0= -.22791825E+04 d E =-.119771E-01
curvature: -0.18 expect dE=-0.174E-02 dE for cont linesearch -0.209E-06
trial: gam= 0.14950 g(F)= 0.961E-02 g(S)= 0.000E+00 ort =-0.277E-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 -0.227917489355E+04 -0.31874E-03 -0.64663E-01 1616 0.101E+00 0.284E-01
DAV: 2 -0.227917664269E+04 -0.17491E-02 -0.24008E-02 1928 0.176E-01 0.160E-01
DAV: 3 -0.227917627986E+04 0.36284E-03 -0.10411E-03 1968 0.533E-02 0.948E-02
DAV: 4 -0.227917616678E+04 0.11308E-03 -0.93786E-04 1888 0.449E-02 0.378E-02
DAV: 5 -0.227917614455E+04 0.22231E-04 -0.15773E-04 2176 0.224E-02 0.269E-02
DAV: 6 -0.227917613832E+04 0.62274E-05 -0.91411E-05 1832 0.152E-02
4 F= -.22791761E+04 E0= -.22791841E+04 d E =-.156977E-02
trial-energy change: -0.001570 1 .order -0.001522 -0.008347 0.005303
step: 0.5378(harm= 0.5334) dis= 0.00149 next Energy= -2279.177153 (dE=-0.258E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227917694661E+04 -0.80206E-03 -0.94288E-02 1616 0.387E-01 0.106E-01
DAV: 2 -0.227917719281E+04 -0.24620E-03 -0.34841E-03 1928 0.675E-02 0.623E-02
DAV: 3 -0.227917714290E+04 0.49907E-04 -0.16084E-04 1960 0.199E-02 0.372E-02
DAV: 4 -0.227917712854E+04 0.14362E-04 -0.14135E-04 1880 0.166E-02 0.147E-02
DAV: 5 -0.227917712547E+04 0.30721E-05 -0.14770E-05 1104 0.746E-03
5 F= -.22791771E+04 E0= -.22791851E+04 d E =-.255691E-02
curvature: -0.31 expect dE=-0.231E-02 dE for cont linesearch -0.102E-08
trial: gam= 0.78431 g(F)= 0.753E-02 g(S)= 0.000E+00 ort =-0.606E-05 (trialstep = 0.620E+00)
search vector abs. value= 0.143E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227917932245E+04 -0.21939E-02 -0.41683E-01 1600 0.820E-01 0.162E-01
DAV: 2 -0.227918009479E+04 -0.77234E-03 -0.97132E-03 1904 0.113E-01 0.911E-02
DAV: 3 -0.227917998125E+04 0.11354E-03 -0.25554E-04 1944 0.255E-02 0.556E-02
DAV: 4 -0.227917994603E+04 0.35221E-04 -0.31954E-04 1888 0.273E-02 0.197E-02
DAV: 5 -0.227917994469E+04 0.13407E-05 -0.72722E-05 1864 0.123E-02
6 F= -.22791799E+04 E0= -.22791879E+04 d E =-.281922E-02
trial-energy change: -0.002819 1 .order -0.002831 -0.004668 -0.000994
step: 0.7880(harm= 0.7880) dis= 0.00248 next Energy= -2279.180091 (dE=-0.297E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227918002452E+04 -0.78487E-04 -0.30387E-02 1616 0.222E-01 0.474E-02
DAV: 2 -0.227918008722E+04 -0.62702E-04 -0.77312E-04 1912 0.319E-02 0.266E-02
DAV: 3 -0.227918007734E+04 0.98798E-05 -0.17703E-05 1376 0.821E-03
7 F= -.22791801E+04 E0= -.22791880E+04 d E =-.295187E-02
curvature: -0.75 expect dE=-0.566E-02 dE for cont linesearch -0.500E-06
trial: gam= 0.98768 g(F)= 0.756E-02 g(S)= 0.000E+00 ort = 0.978E-04 (trialstep = 0.431E+00)
search vector abs. value= 0.217E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227918194836E+04 -0.18611E-02 -0.25454E-01 1600 0.642E-01 0.128E-01
DAV: 2 -0.227918242971E+04 -0.48135E-03 -0.59275E-03 1912 0.880E-02 0.695E-02
DAV: 3 -0.227918238065E+04 0.49058E-04 -0.15623E-04 1944 0.175E-02 0.427E-02
DAV: 4 -0.227918236417E+04 0.16482E-04 -0.13219E-04 1888 0.169E-02 0.134E-02
DAV: 5 -0.227918236349E+04 0.68320E-06 -0.23828E-05 1200 0.781E-03
8 F= -.22791824E+04 E0= -.22791903E+04 d E =-.228615E-02
trial-energy change: -0.002286 1 .order -0.002271 -0.003299 -0.001244
step: 0.6912(harm= 0.6912) dis= 0.00232 next Energy= -2279.182725 (dE=-0.265E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227918259593E+04 -0.23175E-03 -0.93667E-02 1600 0.389E-01 0.786E-02
DAV: 2 -0.227918278070E+04 -0.18477E-03 -0.22371E-03 1912 0.541E-02 0.416E-02
DAV: 3 -0.227918276291E+04 0.17789E-04 -0.52513E-05 1872 0.105E-02 0.258E-02
DAV: 4 -0.227918275767E+04 0.52400E-05 -0.61075E-05 1816 0.115E-02
9 F= -.22791828E+04 E0= -.22791907E+04 d E =-.268033E-02
curvature: -0.98 expect dE=-0.396E-02 dE for cont linesearch -0.881E-06
trial: gam= 0.55326 g(F)= 0.405E-02 g(S)= 0.000E+00 ort =-0.140E-03 (trialstep = 0.483E+00)
search vector abs. value= 0.105E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227918366723E+04 -0.90432E-03 -0.18604E-01 1600 0.541E-01 0.119E-01
DAV: 2 -0.227918402842E+04 -0.36120E-03 -0.46934E-03 1912 0.785E-02 0.614E-02
DAV: 3 -0.227918397827E+04 0.50148E-04 -0.14927E-04 1944 0.176E-02 0.373E-02
DAV: 4 -0.227918396201E+04 0.16269E-04 -0.12774E-04 1888 0.171E-02 0.132E-02
DAV: 5 -0.227918396118E+04 0.83041E-06 -0.24640E-05 1224 0.788E-03
10 F= -.22791840E+04 E0= -.22791919E+04 d E =-.120350E-02
trial-energy change: -0.001204 1 .order -0.001173 -0.001916 -0.000431
step: 0.6227(harm= 0.6227) dis= 0.00150 next Energy= -2279.183993 (dE=-0.124E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227918399867E+04 -0.36663E-04 -0.15583E-02 1616 0.157E-01 0.358E-02
DAV: 2 -0.227918403197E+04 -0.33306E-04 -0.40933E-04 1912 0.230E-02 0.181E-02
DAV: 3 -0.227918402720E+04 0.47725E-05 -0.95304E-06 1112 0.538E-03
11 F= -.22791840E+04 E0= -.22791920E+04 d E =-.126953E-02
curvature: -0.83 expect dE=-0.243E-02 dE for cont linesearch -0.423E-06
trial: gam= 0.71095 g(F)= 0.295E-02 g(S)= 0.000E+00 ort = 0.734E-04 (trialstep = 0.511E+00)
search vector abs. value= 0.837E-02
bond charge predicted
N E dE d eps ncg rms rms(c)