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 0.835761582663E+04 0.83576E+04 -0.54617E+05 1680 0.113E+03
DAV: 2 -0.151263661723E+04 -0.98703E+04 -0.95297E+04 1972 0.292E+02
DAV: 3 -0.254016403546E+04 -0.10275E+04 -0.10211E+04 1920 0.101E+02
DAV: 4 -0.256883738591E+04 -0.28673E+02 -0.28560E+02 1936 0.183E+01
DAV: 5 -0.256975275844E+04 -0.91537E+00 -0.91408E+00 1944 0.303E+00 0.108E+02
DAV: 6 -0.229627705773E+04 0.27348E+03 -0.97269E+02 1832 0.298E+01 0.506E+01
DAV: 7 -0.228342075243E+04 0.12856E+02 -0.53836E+01 2056 0.789E+00 0.235E+01
DAV: 8 -0.227948786731E+04 0.39329E+01 -0.92276E+00 1920 0.409E+00 0.948E+00
DAV: 9 -0.227856922599E+04 0.91864E+00 -0.20722E+00 1952 0.211E+00 0.209E+00
DAV: 10 -0.227860219836E+04 -0.32972E-01 -0.36854E-01 1912 0.911E-01 0.144E+00
DAV: 11 -0.227860648244E+04 -0.42841E-02 -0.13761E-01 1904 0.575E-01 0.745E-01
DAV: 12 -0.227859465161E+04 0.11831E-01 -0.28578E-02 1928 0.416E-01 0.347E-01
DAV: 13 -0.227858383443E+04 0.10817E-01 -0.25260E-02 2008 0.376E-01 0.201E-01
DAV: 14 -0.227858059134E+04 0.32431E-02 -0.17764E-02 1952 0.244E-01 0.163E-01
DAV: 15 -0.227857885010E+04 0.17412E-02 -0.31471E-03 1952 0.106E-01 0.974E-02
DAV: 16 -0.227857723092E+04 0.16192E-02 -0.12125E-03 2008 0.117E-01 0.494E-02
DAV: 17 -0.227857707415E+04 0.15677E-03 -0.17805E-03 1936 0.636E-02 0.433E-02
DAV: 18 -0.227857700686E+04 0.67288E-04 -0.36032E-04 1888 0.288E-02 0.353E-02
DAV: 19 -0.227857692116E+04 0.85696E-04 -0.79905E-05 1832 0.221E-02 0.174E-02
DAV: 20 -0.227857687904E+04 0.42125E-04 -0.67402E-05 1792 0.219E-02 0.146E-02
DAV: 21 -0.227857687655E+04 0.24835E-05 -0.89934E-05 1848 0.135E-02
1 F= -.22785769E+04 E0= -.22785848E+04 d E =-.227858E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.114E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.114E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227853842927E+04 0.38450E-01 -0.90925E+00 1632 0.377E+00 0.115E+00
DAV: 2 -0.227855885826E+04 -0.20429E-01 -0.34251E-01 1920 0.669E-01 0.647E-01
DAV: 3 -0.227855217672E+04 0.66815E-02 -0.15354E-02 1944 0.183E-01 0.378E-01
DAV: 4 -0.227855039496E+04 0.17818E-02 -0.14375E-02 1888 0.170E-01 0.146E-01
DAV: 5 -0.227855012792E+04 0.26705E-03 -0.25692E-03 2184 0.839E-02 0.962E-02
DAV: 6 -0.227855008032E+04 0.47596E-04 -0.14770E-03 1872 0.562E-02 0.471E-02
DAV: 7 -0.227855004345E+04 0.36873E-04 -0.19863E-04 1968 0.215E-02 0.351E-02
DAV: 8 -0.227855001326E+04 0.30188E-04 -0.12014E-04 1848 0.167E-02 0.153E-02
DAV: 9 -0.227854999597E+04 0.17291E-04 -0.14345E-05 1424 0.103E-02 0.924E-03
DAV: 10 -0.227854998933E+04 0.66406E-05 -0.14647E-05 1360 0.757E-03
2 F= -.22785500E+04 E0= -.22785582E+04 d E =0.268872E-01
trial-energy change: 0.026887 1 .order 0.028061 -0.114476 0.170599
step: 0.4075(harm= 0.4016) dis= 0.00378 next Energy= -2278.600282 (dE=-0.234E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227859624470E+04 -0.46249E-01 -0.31957E+00 1616 0.224E+00 0.679E-01
DAV: 2 -0.227860340493E+04 -0.71602E-02 -0.12112E-01 1920 0.397E-01 0.385E-01
DAV: 3 -0.227860107339E+04 0.23315E-02 -0.54440E-03 1952 0.108E-01 0.227E-01
DAV: 4 -0.227860042565E+04 0.64774E-03 -0.48903E-03 1888 0.995E-02 0.873E-02
DAV: 5 -0.227860033329E+04 0.92359E-04 -0.86679E-04 2200 0.492E-02 0.560E-02
DAV: 6 -0.227860031779E+04 0.15504E-04 -0.49791E-04 1872 0.327E-02 0.278E-02
DAV: 7 -0.227860030602E+04 0.11772E-04 -0.68457E-05 1896 0.126E-02 0.206E-02
DAV: 8 -0.227860029736E+04 0.86611E-05 -0.44082E-05 1680 0.988E-03
3 F= -.22786003E+04 E0= -.22786083E+04 d E =-.234208E-01
curvature: -0.20 expect dE=-0.469E-02 dE for cont linesearch -0.270E-06
trial: gam= 0.20761 g(F)= 0.234E-01 g(S)= 0.000E+00 ort =-0.392E-03 (trialstep = 0.882E+00)
search vector abs. value= 0.281E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227860564929E+04 -0.53433E-02 -0.21033E+00 1600 0.184E+00 0.435E-01
DAV: 2 -0.227860958097E+04 -0.39317E-02 -0.57079E-02 1936 0.277E-01 0.224E-01
DAV: 3 -0.227860879627E+04 0.78470E-03 -0.24659E-03 1944 0.723E-02 0.127E-01
DAV: 4 -0.227860860909E+04 0.18718E-03 -0.14350E-03 1896 0.538E-02 0.501E-02
DAV: 5 -0.227860858680E+04 0.22291E-04 -0.22233E-04 2120 0.257E-02 0.311E-02
DAV: 6 -0.227860858567E+04 0.11298E-05 -0.12657E-04 1856 0.173E-02 0.157E-02
DAV: 7 -0.227860858067E+04 0.50007E-05 -0.20643E-05 1288 0.723E-03
4 F= -.22786086E+04 E0= -.22786165E+04 d E =-.828332E-02
trial-energy change: -0.008283 1 .order -0.008211 -0.020533 0.004110
step: 0.7366(harm= 0.7345) dis= 0.00262 next Energy= -2278.608918 (dE=-0.862E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227860883265E+04 -0.24698E-03 -0.56577E-02 1616 0.302E-01 0.699E-02
DAV: 2 -0.227860893254E+04 -0.99888E-04 -0.15382E-03 1936 0.453E-02 0.375E-02
DAV: 3 -0.227860890905E+04 0.23483E-04 -0.59010E-05 1920 0.112E-02 0.217E-02
DAV: 4 -0.227860890270E+04 0.63528E-05 -0.45284E-05 1688 0.931E-03
5 F= -.22786089E+04 E0= -.22786168E+04 d E =-.860534E-02
curvature: -0.44 expect dE=-0.100E-01 dE for cont linesearch -0.747E-06
trial: gam= 0.95499 g(F)= 0.226E-01 g(S)= 0.000E+00 ort = 0.218E-03 (trialstep = 0.493E+00)
search vector abs. value= 0.487E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227861378442E+04 -0.48754E-02 -0.12557E+00 1600 0.142E+00 0.303E-01
DAV: 2 -0.227861604190E+04 -0.22575E-02 -0.29311E-02 1912 0.196E-01 0.145E-01
DAV: 3 -0.227861569258E+04 0.34932E-03 -0.89503E-04 1944 0.439E-02 0.847E-02
DAV: 4 -0.227861559045E+04 0.10213E-03 -0.63492E-04 1888 0.361E-02 0.278E-02
DAV: 5 -0.227861559006E+04 0.39305E-06 -0.12183E-04 1952 0.163E-02 0.202E-02
DAV: 6 -0.227861559064E+04 -0.58651E-06 -0.55483E-05 1728 0.103E-02
6 F= -.22786156E+04 E0= -.22786235E+04 d E =-.668794E-02
trial-energy change: -0.006688 1 .order -0.006627 -0.011237 -0.002017
step: 0.5960(harm= 0.6009) dis= 0.00319 next Energy= -2278.615802 (dE=-0.690E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227861576643E+04 -0.17638E-03 -0.55280E-02 1616 0.297E-01 0.674E-02
DAV: 2 -0.227861587063E+04 -0.10419E-03 -0.12913E-03 1912 0.409E-02 0.301E-02
DAV: 3 -0.227861585634E+04 0.14291E-04 -0.37055E-05 1688 0.942E-03 0.170E-02
DAV: 4 -0.227861585245E+04 0.38816E-05 -0.25301E-05 1448 0.784E-03
7 F= -.22786159E+04 E0= -.22786238E+04 d E =-.694975E-02
curvature: -0.64 expect dE=-0.921E-02 dE for cont linesearch -0.251E-05
trial: gam= 0.61397 g(F)= 0.144E-01 g(S)= 0.000E+00 ort = 0.436E-03 (trialstep = 0.514E+00)
search vector abs. value= 0.333E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227861889293E+04 -0.30366E-02 -0.75791E-01 1592 0.110E+00 0.236E-01
DAV: 2 -0.227862043512E+04 -0.15422E-02 -0.19704E-02 1912 0.162E-01 0.124E-01
DAV: 3 -0.227862024405E+04 0.19107E-03 -0.60155E-04 1940 0.340E-02 0.764E-02
DAV: 4 -0.227862017550E+04 0.68544E-04 -0.46421E-04 1904 0.318E-02 0.255E-02
DAV: 5 -0.227862017302E+04 0.24812E-05 -0.86513E-05 1856 0.143E-02
8 F= -.22786202E+04 E0= -.22786281E+04 d E =-.432057E-02
trial-energy change: -0.004321 1 .order -0.004285 -0.007527 -0.001043
step: 0.5962(harm= 0.5962) dis= 0.00253 next Energy= -2278.620221 (dE=-0.437E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227862021161E+04 -0.36104E-04 -0.19411E-02 1632 0.177E-01 0.415E-02