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 0.845471216861E+04 0.84547E+04 -0.54646E+05 1664 0.113E+03
DAV: 2 -0.150562804252E+04 -0.99603E+04 -0.96026E+04 1972 0.294E+02
DAV: 3 -0.254427959265E+04 -0.10387E+04 -0.10321E+04 1920 0.101E+02
DAV: 4 -0.257318334659E+04 -0.28904E+02 -0.28796E+02 1944 0.184E+01
DAV: 5 -0.257407560942E+04 -0.89226E+00 -0.89111E+00 1944 0.300E+00 0.109E+02
DAV: 6 -0.229784662750E+04 0.27623E+03 -0.97468E+02 1824 0.299E+01 0.511E+01
DAV: 7 -0.228458062021E+04 0.13266E+02 -0.54722E+01 2080 0.794E+00 0.236E+01
DAV: 8 -0.228063554948E+04 0.39451E+01 -0.93249E+00 1920 0.412E+00 0.948E+00
DAV: 9 -0.227972819951E+04 0.90735E+00 -0.21074E+00 1936 0.212E+00 0.212E+00
DAV: 10 -0.227976094492E+04 -0.32745E-01 -0.37420E-01 1928 0.916E-01 0.146E+00
DAV: 11 -0.227976631243E+04 -0.53675E-02 -0.12923E-01 1888 0.543E-01 0.791E-01
DAV: 12 -0.227975475740E+04 0.11555E-01 -0.30459E-02 1912 0.423E-01 0.341E-01
DAV: 13 -0.227974449077E+04 0.10267E-01 -0.26026E-02 2000 0.368E-01 0.211E-01
DAV: 14 -0.227974041108E+04 0.40797E-02 -0.16707E-02 1928 0.258E-01 0.158E-01
DAV: 15 -0.227973870089E+04 0.17102E-02 -0.45594E-03 1992 0.124E-01 0.104E-01
DAV: 16 -0.227973720803E+04 0.14929E-02 -0.99162E-04 1912 0.105E-01 0.514E-02
DAV: 17 -0.227973691926E+04 0.28877E-03 -0.14749E-03 1960 0.691E-02 0.418E-02
DAV: 18 -0.227973686966E+04 0.49603E-04 -0.63553E-04 1928 0.358E-02 0.391E-02
DAV: 19 -0.227973680058E+04 0.69079E-04 -0.11525E-04 1872 0.188E-02 0.195E-02
DAV: 20 -0.227973674764E+04 0.52938E-04 -0.56258E-05 1760 0.226E-02 0.160E-02
DAV: 21 -0.227973674321E+04 0.44308E-05 -0.77187E-05 1832 0.123E-02
1 F= -.22797367E+04 E0= -.22797447E+04 d E =-.227974E+04
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.116E+00 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.116E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227969894462E+04 0.37803E-01 -0.92111E+00 1616 0.380E+00 0.114E+00
DAV: 2 -0.227971905039E+04 -0.20106E-01 -0.34901E-01 1920 0.683E-01 0.659E-01
DAV: 3 -0.227971256718E+04 0.64832E-02 -0.15977E-02 1952 0.185E-01 0.393E-01
DAV: 4 -0.227971069934E+04 0.18678E-02 -0.14517E-02 1888 0.170E-01 0.153E-01
DAV: 5 -0.227971040666E+04 0.29268E-03 -0.24361E-03 2200 0.845E-02 0.971E-02
DAV: 6 -0.227971036429E+04 0.42366E-04 -0.14605E-03 1880 0.566E-02 0.450E-02
DAV: 7 -0.227971033883E+04 0.25468E-04 -0.22435E-04 1960 0.227E-02 0.346E-02
DAV: 8 -0.227971031812E+04 0.20708E-04 -0.11228E-04 1856 0.161E-02 0.155E-02
DAV: 9 -0.227971030697E+04 0.11151E-04 -0.12505E-05 1384 0.877E-03 0.804E-03
DAV: 10 -0.227971030234E+04 0.46263E-05 -0.97615E-06 1272 0.681E-03
2 F= -.22797103E+04 E0= -.22797182E+04 d E =0.264409E-01
trial-energy change: 0.026441 1 .order 0.025169 -0.116383 0.166720
step: 0.4046(harm= 0.4111) dis= 0.00336 next Energy= -2279.760203 (dE=-0.235E-01)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227975610156E+04 -0.45795E-01 -0.32631E+00 1616 0.226E+00 0.682E-01
DAV: 2 -0.227976321104E+04 -0.71095E-02 -0.12221E-01 1928 0.405E-01 0.389E-01
DAV: 3 -0.227976094565E+04 0.22654E-02 -0.56345E-03 1952 0.110E-01 0.229E-01
DAV: 4 -0.227976033790E+04 0.60775E-03 -0.51465E-03 1888 0.101E-01 0.892E-02
DAV: 5 -0.227976023875E+04 0.99148E-04 -0.84838E-04 2208 0.495E-02 0.572E-02
DAV: 6 -0.227976022890E+04 0.98514E-05 -0.50377E-04 1880 0.330E-02 0.265E-02
DAV: 7 -0.227976021969E+04 0.92171E-05 -0.74345E-05 1904 0.130E-02
3 F= -.22797602E+04 E0= -.22797681E+04 d E =-.234765E-01
curvature: -0.21 expect dE=-0.501E-02 dE for cont linesearch -0.139E-07
trial: gam= 0.21037 g(F)= 0.244E-01 g(S)= 0.000E+00 ort =-0.888E-04 (trialstep = 0.881E+00)
search vector abs. value= 0.295E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227976583927E+04 -0.56104E-02 -0.24793E+00 1600 0.198E+00 0.492E-01
DAV: 2 -0.227977042566E+04 -0.45864E-02 -0.64818E-02 1912 0.293E-01 0.228E-01
DAV: 3 -0.227976946019E+04 0.96548E-03 -0.22309E-03 1944 0.727E-02 0.130E-01
DAV: 4 -0.227976923322E+04 0.22697E-03 -0.19310E-03 1904 0.641E-02 0.493E-02
DAV: 5 -0.227976921992E+04 0.13297E-04 -0.35090E-04 2064 0.285E-02 0.373E-02
DAV: 6 -0.227976921550E+04 0.44254E-05 -0.16183E-04 1880 0.175E-02 0.169E-02
DAV: 7 -0.227976921278E+04 0.27186E-05 -0.17642E-05 1224 0.703E-03
4 F= -.22797692E+04 E0= -.22797771E+04 d E =-.899309E-02
trial-energy change: -0.008993 1 .order -0.009031 -0.021473 0.003411
step: 0.7602(harm= 0.7602) dis= 0.00299 next Energy= -2279.769484 (dE=-0.926E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227976936779E+04 -0.15230E-03 -0.46283E-02 1616 0.271E-01 0.646E-02
DAV: 2 -0.227976946082E+04 -0.93025E-04 -0.12079E-03 1904 0.400E-02 0.325E-02
DAV: 3 -0.227976944487E+04 0.15947E-04 -0.39144E-05 1760 0.983E-03 0.189E-02
DAV: 4 -0.227976944302E+04 0.18533E-05 -0.43248E-05 1616 0.913E-03
5 F= -.22797694E+04 E0= -.22797774E+04 d E =-.922333E-02
curvature: -0.46 expect dE=-0.102E-01 dE for cont linesearch -0.236E-05
trial: gam= 0.89871 g(F)= 0.222E-01 g(S)= 0.000E+00 ort = 0.389E-03 (trialstep = 0.541E+00)
search vector abs. value= 0.468E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227977359175E+04 -0.41469E-02 -0.14311E+00 1600 0.151E+00 0.307E-01
DAV: 2 -0.227977614228E+04 -0.25505E-02 -0.33981E-02 1920 0.211E-01 0.153E-01
DAV: 3 -0.227977575890E+04 0.38337E-03 -0.10936E-03 1944 0.462E-02 0.892E-02
DAV: 4 -0.227977563916E+04 0.11974E-03 -0.60630E-04 1872 0.353E-02 0.293E-02
DAV: 5 -0.227977564040E+04 -0.12308E-05 -0.11578E-04 1920 0.152E-02 0.192E-02
DAV: 6 -0.227977564022E+04 0.17376E-06 -0.45941E-05 1640 0.946E-03
6 F= -.22797756E+04 E0= -.22797836E+04 d E =-.619720E-02
trial-energy change: -0.006197 1 .order -0.006243 -0.012207 -0.000278
step: 0.5536(harm= 0.5533) dis= 0.00319 next Energy= -2279.775644 (dE=-0.620E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227977564532E+04 -0.49219E-05 -0.89123E-04 1664 0.376E-02 0.115E-02
DAV: 2 -0.227977564650E+04 -0.11805E-05 -0.25116E-05 1232 0.583E-03
7 F= -.22797756E+04 E0= -.22797836E+04 d E =-.620348E-02
curvature: -0.57 expect dE=-0.754E-02 dE for cont linesearch -0.147E-05
trial: gam= 0.58212 g(F)= 0.132E-01 g(S)= 0.000E+00 ort = 0.347E-03 (trialstep = 0.543E+00)
search vector abs. value= 0.294E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.227977765949E+04 -0.20142E-02 -0.90560E-01 1592 0.120E+00 0.249E-01
DAV: 2 -0.227977948905E+04 -0.18296E-02 -0.23472E-02 1912 0.174E-01 0.131E-01