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 0.845426234915E+04 0.84543E+04 -0.54516E+05 1664 0.113E+03
DAV: 2 -0.149640161922E+04 -0.99507E+04 -0.96068E+04 1972 0.293E+02
DAV: 3 -0.253962538871E+04 -0.10432E+04 -0.10367E+04 1904 0.102E+02
DAV: 4 -0.256897738864E+04 -0.29352E+02 -0.29238E+02 1944 0.185E+01
DAV: 5 -0.256989126766E+04 -0.91388E+00 -0.91262E+00 1944 0.303E+00 0.108E+02
DAV: 6 -0.229646171767E+04 0.27343E+03 -0.97283E+02 1840 0.298E+01 0.506E+01
DAV: 7 -0.228360165256E+04 0.12860E+02 -0.53793E+01 2064 0.788E+00 0.235E+01
DAV: 8 -0.227966632398E+04 0.39353E+01 -0.92210E+00 1904 0.409E+00 0.948E+00
DAV: 9 -0.227874650199E+04 0.91982E+00 -0.20615E+00 1960 0.210E+00 0.208E+00
DAV: 10 -0.227877839780E+04 -0.31896E-01 -0.36816E-01 1912 0.913E-01 0.141E+00
DAV: 11 -0.227877982553E+04 -0.14277E-02 -0.13232E-01 1856 0.589E-01 0.674E-01
DAV: 12 -0.227877124955E+04 0.85760E-02 -0.31350E-02 2048 0.421E-01 0.741E-01
DAV: 13 -0.227876775181E+04 0.34977E-02 -0.11097E-01 1976 0.247E-01 0.373E-01
DAV: 14 -0.227876030689E+04 0.74449E-02 -0.72009E-03 1856 0.205E-01 0.238E-01
DAV: 15 -0.227875492311E+04 0.53838E-02 -0.68014E-03 2000 0.202E-01 0.186E-01
DAV: 16 -0.227875283407E+04 0.20890E-02 -0.69000E-03 2064 0.160E-01 0.109E-01
DAV: 17 -0.227875234303E+04 0.49104E-03 -0.18866E-03 1856 0.773E-02 0.815E-02
DAV: 18 -0.227875211568E+04 0.22734E-03 -0.46594E-04 1920 0.469E-02 0.356E-02
DAV: 19 -0.227875207673E+04 0.38952E-04 -0.28621E-04 1976 0.296E-02 0.247E-02
DAV: 20 -0.227875206391E+04 0.12825E-04 -0.67744E-05 1848 0.127E-02 0.170E-02
DAV: 21 -0.227875205411E+04 0.97922E-05 -0.13862E-05 1240 0.721E-03
1 F= -.22787521E+04 E0= -.22787640E+04 d E =-.227875E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.122E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.122E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227871530336E+04 0.36761E-01 -0.98273E+00 1616 0.392E+00 0.122E+00
DAV: 2 -0.227873552885E+04 -0.20225E-01 -0.36937E-01 1928 0.706E-01 0.678E-01
DAV: 3 -0.227872455625E+04 0.10973E-01 -0.20230E-02 1944 0.221E-01 0.431E-01
DAV: 4 -0.227871597558E+04 0.85807E-02 -0.24188E-02 1984 0.271E-01 0.220E-01
DAV: 5 -0.227871488703E+04 0.10886E-02 -0.10623E-02 1928 0.144E-01 0.155E-01
DAV: 6 -0.227871398408E+04 0.90295E-03 -0.23275E-03 1896 0.763E-02 0.776E-02
DAV: 7 -0.227871329190E+04 0.69218E-03 -0.31396E-04 2248 0.648E-02 0.476E-02
DAV: 8 -0.227871293212E+04 0.35978E-03 -0.60055E-04 2064 0.652E-02 0.224E-02
DAV: 9 -0.227871286505E+04 0.67064E-04 -0.49394E-04 2008 0.479E-02 0.232E-02
DAV: 10 -0.227871287247E+04 -0.74187E-05 -0.22914E-04 1880 0.184E-02 0.244E-02
DAV: 11 -0.227871286798E+04 0.44873E-05 -0.13235E-05 1160 0.464E-03
2 F= -.22787129E+04 E0= -.22787207E+04 d E =0.391861E-01
trial-energy change: 0.039186 1 .order 0.035194 -0.121795 0.192184
step: 0.3701(harm= 0.3879) dis= 0.00371 next Energy= -2278.774391 (dE=-0.223E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227876923753E+04 -0.56365E-01 -0.39039E+00 1616 0.247E+00 0.767E-01
DAV: 2 -0.227877764368E+04 -0.84061E-02 -0.14827E-01 1928 0.445E-01 0.421E-01
DAV: 3 -0.227877469791E+04 0.29458E-02 -0.70423E-03 1952 0.127E-01 0.250E-01
DAV: 4 -0.227877372926E+04 0.96865E-03 -0.58837E-03 1904 0.117E-01 0.959E-02
DAV: 5 -0.227877361045E+04 0.11881E-03 -0.12688E-03 2128 0.580E-02 0.673E-02
DAV: 6 -0.227877355909E+04 0.51363E-04 -0.58666E-04 1864 0.353E-02 0.319E-02
DAV: 7 -0.227877353383E+04 0.25257E-04 -0.76313E-05 1968 0.161E-02 0.238E-02
DAV: 8 -0.227877351441E+04 0.19424E-04 -0.54153E-05 1736 0.145E-02 0.113E-02
DAV: 9 -0.227877350509E+04 0.93174E-05 -0.11056E-05 1328 0.870E-03
3 F= -.22787735E+04 E0= -.22787813E+04 d E =-.214510E-01
curvature: -0.19 expect dE=-0.801E-02 dE for cont linesearch -0.375E-05
trial: gam= 0.35192 g(F)= 0.413E-01 g(S)= 0.000E+00 ort =-0.154E-02 (trialstep = 0.874E+00)
search vector abs. value= 0.553E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227876829979E+04 0.52146E-02 -0.45151E+00 1600 0.250E+00 0.871E-01
DAV: 2 -0.227877748887E+04 -0.91891E-02 -0.14012E-01 1920 0.407E-01 0.344E-01
DAV: 3 -0.227877500431E+04 0.24846E-02 -0.52221E-03 1936 0.110E-01 0.188E-01
DAV: 4 -0.227877415674E+04 0.84757E-03 -0.43293E-03 1904 0.103E-01 0.743E-02
DAV: 5 -0.227877403924E+04 0.11750E-03 -0.11935E-03 1952 0.538E-02 0.631E-02
DAV: 6 -0.227877390370E+04 0.13554E-03 -0.38599E-04 1904 0.317E-02 0.355E-02
DAV: 7 -0.227877373797E+04 0.16573E-03 -0.90972E-05 1792 0.263E-02 0.304E-02
DAV: 8 -0.227877376716E+04 -0.29189E-04 -0.88429E-05 1808 0.102E-02 0.346E-02
DAV: 9 -0.227877377364E+04 -0.64789E-05 -0.41941E-06 1000 0.365E-03
4 F= -.22787738E+04 E0= -.22787828E+04 d E =-.268549E-03
trial-energy change: -0.000269 1 .order 0.000253 -0.035648 0.036154
step: 0.4435(harm= 0.4339) dis= 0.00391 next Energy= -2278.782617 (dE=-0.911E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227878115694E+04 -0.73898E-02 -0.10952E+00 1600 0.124E+00 0.411E-01
DAV: 2 -0.227878341648E+04 -0.22595E-02 -0.34175E-02 1912 0.199E-01 0.175E-01
DAV: 3 -0.227878280903E+04 0.60745E-03 -0.12583E-03 1936 0.522E-02 0.936E-02
DAV: 4 -0.227878265265E+04 0.15638E-03 -0.99683E-04 1896 0.445E-02 0.363E-02
DAV: 5 -0.227878263647E+04 0.16180E-04 -0.21857E-04 2072 0.240E-02 0.259E-02
DAV: 6 -0.227878262997E+04 0.64987E-05 -0.71273E-05 1792 0.117E-02
5 F= -.22787826E+04 E0= -.22787906E+04 d E =-.912488E-02
curvature: -0.29 expect dE=-0.729E-02 dE for cont linesearch -0.103E-07
trial: gam= 0.46254 g(F)= 0.248E-01 g(S)= 0.000E+00 ort = 0.440E-04 (trialstep = 0.788E+00)
search vector abs. value= 0.367E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227878841892E+04 -0.57825E-02 -0.24134E+00 1600 0.195E+00 0.434E-01
DAV: 2 -0.227879223212E+04 -0.38132E-02 -0.53344E-02 1912 0.269E-01 0.204E-01
DAV: 3 -0.227879144491E+04 0.78722E-03 -0.18453E-03 1952 0.635E-02 0.118E-01
DAV: 4 -0.227879121111E+04 0.23380E-03 -0.12758E-03 1888 0.539E-02 0.365E-02
DAV: 5 -0.227879121859E+04 -0.74803E-05 -0.32803E-04 1984 0.247E-02 0.308E-02
DAV: 6 -0.227879121339E+04 0.52028E-05 -0.80189E-05 1872 0.124E-02
6 F= -.22787912E+04 E0= -.22787992E+04 d E =-.858342E-02
trial-energy change: -0.008583 1 .order -0.008497 -0.019538 0.002544
step: 0.6990(harm= 0.6971) dis= 0.00338 next Energy= -2278.791357 (dE=-0.873E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227879130410E+04 -0.85514E-04 -0.30416E-02 1616 0.219E-01 0.453E-02
DAV: 2 -0.227879134586E+04 -0.41762E-04 -0.67482E-04 1904 0.304E-02 0.244E-02
DAV: 3 -0.227879133413E+04 0.11735E-04 -0.21296E-05 1296 0.679E-03 0.146E-02
DAV: 4 -0.227879132958E+04 0.45517E-05 -0.24049E-05 1104 0.710E-03
7 F= -.22787913E+04 E0= -.22787993E+04 d E =-.869961E-02
curvature: -0.52 expect dE=-0.971E-02 dE for cont linesearch -0.106E-05
trial: gam= 0.75930 g(F)= 0.188E-01 g(S)= 0.000E+00 ort = 0.275E-03 (trialstep = 0.699E+00)
search vector abs. value= 0.404E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227879504334E+04 -0.37092E-02 -0.18935E+00 1600 0.174E+00 0.393E-01
DAV: 2 -0.227879868836E+04 -0.36450E-02 -0.46449E-02 1912 0.248E-01 0.182E-01
DAV: 3 -0.227879814913E+04 0.53922E-03 -0.11995E-03 1944 0.506E-02 0.109E-01