running on 8 total cores
distrk: each k-point on 8 cores, 1 groups
distr: one band on 1 cores, 8 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 : 1 types and 40 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 Ceperly-Alder, Vosko type interpolation para-ferro
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 0.577731592977E+03 0.57773E+03 -0.58855E+04 3440 0.906E+02
DAV: 2 -0.359332973863E+03 -0.93706E+03 -0.89510E+03 4200 0.262E+02
DAV: 3 -0.426166205114E+03 -0.66833E+02 -0.66020E+02 3888 0.735E+01
DAV: 4 -0.427789684100E+03 -0.16235E+01 -0.16186E+01 4408 0.121E+01
DAV: 5 -0.427834884198E+03 -0.45200E-01 -0.45162E-01 4288 0.187E+00 0.274E+01
DAV: 6 -0.407895291679E+03 0.19940E+02 -0.19693E+01 3696 0.112E+01 0.154E+01
DAV: 7 -0.401105296557E+03 0.67900E+01 -0.23650E+01 3744 0.121E+01 0.393E+00
DAV: 8 -0.401098083200E+03 0.72134E-02 -0.12088E+00 3664 0.318E+00 0.725E-01
DAV: 9 -0.401071630818E+03 0.26452E-01 -0.12957E-01 3816 0.100E+00 0.264E-01
DAV: 10 -0.401076351626E+03 -0.47208E-02 -0.13466E-02 4144 0.297E-01 0.154E-01
DAV: 11 -0.401083487919E+03 -0.71363E-02 -0.60788E-03 3576 0.162E-01 0.629E-02
DAV: 12 -0.401085482396E+03 -0.19945E-02 -0.13024E-03 3720 0.857E-02 0.435E-02
DAV: 13 -0.401086182110E+03 -0.69971E-03 -0.30880E-04 3616 0.455E-02 0.275E-02
DAV: 14 -0.401086258108E+03 -0.75998E-04 -0.57940E-05 3272 0.200E-02 0.152E-02
DAV: 15 -0.401086264421E+03 -0.63133E-05 -0.80581E-06 2368 0.791E-03
1 F= -.40108626E+03 E0= -.40108793E+03 d E =0.498537E-02
writing wavefunctions