running 3 mpi-ranks, on 1 nodes
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 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 C H N O
POSCAR found : 4 types and 596 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
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.141578195143E+05 0.14158E+05 -0.95215E+05 2769 0.117E+03
DAV: 2 -0.291790154609E+04 -0.17076E+05 -0.16423E+05 3303 0.313E+02
DAV: 3 -0.453190291091E+04 -0.16140E+04 -0.15932E+04 3054 0.102E+02
DAV: 4 -0.457975602022E+04 -0.47853E+02 -0.47580E+02 3189 0.191E+01
DAV: 5 -0.458134728636E+04 -0.15913E+01 -0.15789E+01 3279 0.324E+00 0.107E+02
DAV: 6 -0.430792632965E+04 0.27342E+03 -0.49621E+02 2910 0.194E+01 0.601E+01
DAV: 7 -0.426149341432E+04 0.46433E+02 -0.24994E+02 3198 0.137E+01 0.322E+01
DAV: 8 -0.424626098504E+04 0.15232E+02 -0.50091E+01 3306 0.771E+00 0.162E+01
DAV: 9 -0.424830530935E+04 -0.20443E+01 -0.40863E+01 3063 0.661E+00 0.207E+01
DAV: 10 -0.424611040587E+04 0.21949E+01 -0.33894E+01 3261 0.371E+00 0.968E+00
DAV: 11 -0.424673322781E+04 -0.62282E+00 -0.91835E+00 3207 0.206E+00 0.761E+00
DAV: 12 -0.424501440796E+04 0.17188E+01 -0.11673E+00 3756 0.180E+00 0.477E+00
DAV: 13 -0.424454920876E+04 0.46520E+00 -0.11783E+00 2991 0.114E+00 0.324E+00
DAV: 14 -0.424437811718E+04 0.17109E+00 -0.36727E-01 3171 0.603E-01 0.235E+00
DAV: 15 -0.424435126565E+04 0.26852E-01 -0.14255E-01 2856 0.255E-01 0.213E+00
DAV: 16 -0.424418885939E+04 0.16241E+00 -0.25453E-01 3081 0.525E-01 0.143E+00
DAV: 17 -0.424416801757E+04 0.20842E-01 -0.78383E-02 3099 0.233E-01 0.107E+00
DAV: 18 -0.424416402788E+04 0.39897E-02 -0.16300E-02 3045 0.173E-01 0.117E+00
DAV: 19 -0.424416192559E+04 0.21023E-02 -0.12666E-01 3108 0.234E-01 0.833E-01
DAV: 20 -0.424415668675E+04 0.52388E-02 -0.28842E-02 2973 0.133E-01 0.294E-01
DAV: 21 -0.424415878281E+04 -0.20961E-02 -0.10550E-02 2982 0.821E-02 0.227E-01
DAV: 22 -0.424416080789E+04 -0.20251E-02 -0.74014E-03 3243 0.694E-02 0.175E-01
DAV: 23 -0.424416151517E+04 -0.70727E-03 -0.21838E-03 2991 0.371E-02 0.573E-02
DAV: 24 -0.424416225260E+04 -0.73743E-03 -0.30725E-04 2964 0.196E-02 0.425E-02
DAV: 25 -0.424416265219E+04 -0.39958E-03 -0.20965E-04 2991 0.151E-02 0.574E-02
DAV: 26 -0.424416269803E+04 -0.45843E-04 -0.11045E-04 2973 0.907E-03 0.233E-02
DAV: 27 -0.424416276758E+04 -0.69555E-04 -0.27203E-05 2424 0.554E-03 0.187E-02
DAV: 28 -0.424416283885E+04 -0.71264E-04 -0.20638E-05 2253 0.429E-03 0.911E-03
DAV: 29 -0.424416286028E+04 -0.21431E-04 -0.65087E-06 1956 0.266E-03 0.114E-02
DAV: 30 -0.424416286716E+04 -0.68815E-05 -0.51495E-06 1902 0.208E-03
1 F= -.42441629E+04 E0= -.42441315E+04 d E =-.941890E-01
writing wavefunctions