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 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR Si
POSCAR found : 1 types and 2 ions
scaLAPACK is switched off
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 -0.544230755001E+00 -0.54423E+00 -0.21221E+03 160 0.426E+02
DAV: 2 -0.108120690656E+02 -0.10268E+02 -0.92227E+01 280 0.613E+01
DAV: 3 -0.109455181889E+02 -0.13345E+00 -0.13344E+00 184 0.733E+00
DAV: 4 -0.109458693743E+02 -0.35119E-03 -0.35118E-03 272 0.479E-01
DAV: 5 -0.109458696678E+02 -0.29346E-06 -0.29366E-06 184 0.726E-03 0.546E+00
DAV: 6 -0.108123015904E+02 0.13357E+00 -0.86773E-02 192 0.154E+00 0.336E+00
DAV: 7 -0.107517661699E+02 0.60535E-01 -0.16615E-01 184 0.228E+00 0.205E-01
DAV: 8 -0.107529490947E+02 -0.11829E-02 -0.41133E-03 192 0.472E-01 0.727E-02
DAV: 9 -0.107531752456E+02 -0.22615E-03 -0.21044E-04 216 0.109E-01 0.562E-02
DAV: 10 -0.107532032421E+02 -0.27996E-04 -0.31895E-05 216 0.425E-02 0.804E-03
DAV: 11 -0.107532029443E+02 0.29779E-06 -0.50386E-07 136 0.495E-03
1 F= -.10753203E+02 E0= -.10753478E+02 d E =-.107532E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.532E-43 g(S)= 0.312E-01 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.312E-01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107701414609E+02 -0.16938E-01 -0.46833E-01 168 0.380E+00 0.615E-01
DAV: 2 -0.107622530484E+02 0.78884E-02 -0.65854E-03 224 0.535E-01 0.369E-01
DAV: 3 -0.107581227255E+02 0.41303E-02 -0.84933E-03 176 0.466E-01 0.136E-01
DAV: 4 -0.107581271262E+02 -0.44007E-05 -0.84799E-05 192 0.783E-02
2 F= -.10758127E+02 E0= -.10758266E+02 d E =-.492418E-02
trial-energy change: -0.004924 1 .order -0.005281 -0.031214 0.020651
step: 0.5918(harm= 0.6018) dis= 0.00000 next Energy= -10.762366 (dE=-0.916E-02)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.107641386174E+02 -0.60159E-02 -0.79137E-02 168 0.158E+00 0.237E-01
DAV: 2 -0.107631020433E+02 0.10366E-02 -0.10955E-03 216 0.218E-01 0.139E-01
DAV: 3 -0.107624105755E+02 0.69147E-03 -0.13981E-03 176 0.189E-01 0.584E-02
DAV: 4 -0.107624122377E+02 -0.16623E-05 -0.13315E-05 176 0.318E-02
3 F= -.10762412E+02 E0= -.10762589E+02 d E =-.920929E-02
curvature: -0.30 expect dE=-0.153E-05 dE for cont linesearch -0.153E-05
trial: gam= 0.00000 g(F)= 0.929E-43 g(S)= 0.508E-05 ort =-0.398E-03 (trialstep = 0.918E+00)
search vector abs. value= 0.508E-05
reached required accuracy - stopping structural energy minimisation