running on 28 total cores
distrk: each k-point on 28 cores, 1 groups
distr: one band on 1 cores, 28 groups
using from now: INCAR
vasp.6.1.1 19Jun20 (build Jun 25 2020 01:26:52) complex
MD_VERSION_INFO: Compiled 2020-06-25T08:26:52-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/std from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 2 types and 243 ions
scaLAPACK will be used
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| For optimal performance we recommend to set |
| NCORE = 4 - approx SQRT(number of cores). |
| NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). |
| This setting can greatly improve the performance of VASP for DFT. |
| The default, NCORE=1 might be grossly inefficient on modern |
| multi-core architectures or massively parallel machines. Do your |
| own testing!!!! |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> 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 ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.773576911901E+04 0.77358E+04 -0.60592E+05 3192 0.126E+03
DAV: 2 -0.137891408252E+04 -0.91147E+04 -0.89616E+04 3752 0.327E+02
DAV: 3 -0.193592118302E+04 -0.55701E+03 -0.55517E+03 3640 0.893E+01
DAV: 4 -0.194456185798E+04 -0.86407E+01 -0.86167E+01 3752 0.117E+01
DAV: 5 -0.194473696522E+04 -0.17511E+00 -0.17491E+00 3696 0.156E+00 0.120E+02
DAV: 6 -0.166606651575E+04 0.27867E+03 -0.11977E+03 3556 0.371E+01 0.500E+01
DAV: 7 -0.166885208496E+04 -0.27856E+01 -0.38526E+01 4060 0.615E+00 0.187E+01
DAV: 8 -0.166972028744E+04 -0.86820E+00 -0.12762E+00 3640 0.175E+00 0.882E+00
DAV: 9 -0.167037865475E+04 -0.65837E+00 -0.91691E-01 3472 0.159E+00 0.125E+00
DAV: 10 -0.167040952779E+04 -0.30873E-01 -0.70334E-02 3696 0.315E-01 0.456E-01
DAV: 11 -0.167040990992E+04 -0.38213E-03 -0.14270E-02 3668 0.149E-01 0.555E-02
DAV: 12 -0.167041013242E+04 -0.22250E-03 -0.71510E-04 4144 0.288E-02 0.527E-02