Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std
running on 64 total cores
distrk: each k-point on 64 cores, 1 groups
distr: one band on 1 cores, 64 groups
vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex
MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 3 types and 20 ions
scaLAPACK is switched off
-----------------------------------------------------------------------------
| |
| 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 = 2 up to number-of-cores-per-socket |
| 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! More info at https://www.vasp.at/wiki/index.php/NCORE |
| Unfortunately you need to use the default for GW and RPA |
| calculations (for HF NCORE is supported but not extensively tested |
| yet). |
| |
-----------------------------------------------------------------------------
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 0.607467369532E+03 0.60747E+03 -0.54157E+04 2048 0.667E+02
DAV: 2 -0.987061618098E+02 -0.70617E+03 -0.69473E+03 3008 0.185E+02
DAV: 3 -0.139022859369E+03 -0.40317E+02 -0.40254E+02 4032 0.402E+01
DAV: 4 -0.139380754544E+03 -0.35790E+00 -0.35787E+00 2880 0.350E+00
DAV: 5 -0.139387079234E+03 -0.63247E-02 -0.63246E-02 3456 0.356E-01 0.314E+01
DAV: 6 -0.127482056590E+03 0.11905E+02 -0.32183E+01 2176 0.112E+01 0.161E+01
DAV: 7 -0.127484409245E+03 -0.23527E-02 -0.29161E+00 3584 0.338E+00 0.871E+00
DAV: 8 -0.127560680715E+03 -0.76271E-01 -0.95994E-01 2368 0.208E+00 0.168E+00
DAV: 9 -0.127492979671E+03 0.67701E-01 -0.34677E-01 2752 0.123E+00 0.505E-01
DAV: 10 -0.127492950672E+03 0.28999E-04 -0.18072E-02 2944 0.321E-01 0.214E-01
DAV: 11 -0.127495246222E+03 -0.22956E-02 -0.31954E-03 2816 0.150E-01 0.148E-01
DAV: 12 -0.127495100665E+03 0.14556E-03 -0.78911E-04 3008 0.657E-02 0.463E-02
DAV: 13 -0.127495147830E+03 -0.47166E-04 -0.81009E-05 2752 0.199E-02 0.313E-02
DAV: 14 -0.127495144565E+03 0.32653E-05 -0.31647E-05 3008 0.123E-02 0.605E-03
DAV: 15 -0.127495145289E+03 -0.72381E-06 -0.39422E-06 2752 0.447E-03 0.264E-03
DAV: 16 -0.127495145396E+03 -0.10712E-06 -0.73129E-08 2624 0.588E-04 0.144E-03
DAV: 17 -0.127495145460E+03 -0.63703E-07 -0.13581E-08 2240 0.306E-04
1 F= -.12749515E+03 E0= -.12750598E+03 d E =-.127495E+03
BRION: g(F)= 0.196E-02 g(S)= 0.000E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.127496711511E+03 -0.15661E-02 -0.10588E-01 2048 0.543E-01 0.153E-01
DAV: 2 -0.127497011980E+03 -0.30047E-03 -0.35627E-03 3072 0.119E-01 0.624E-02
DAV: 3 -0.127496994832E+03 0.17149E-04 -0.44354E-05 3008 0.138E-02 0.456E-02
DAV: 4 -0.127496988265E+03 0.65667E-05 -0.38120E-05 3008 0.116E-02 0.147E-02
DAV: 5 -0.127496988739E+03 -0.47414E-06 -0.36924E-06 2432 0.398E-03 0.504E-03
DAV: 6 -0.127496988727E+03 0.12811E-07 -0.75527E-08 2560 0.700E-04
2 F= -.12749699E+03 E0= -.12750789E+03 d E =-.184327E-02
BRION: g(F)= 0.150E-02 g(S)= 0.000E+00 retain N= 1 mean eig= 4.08
eig: 4.081
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.127497638632E+03 -0.64989E-03 -0.16466E+00 2048 0.213E+00 0.596E-01
DAV: 2 -0.127502321477E+03 -0.46828E-02 -0.54872E-02 3008 0.466E-01 0.247E-01
DAV: 3 -0.127502076038E+03 0.24544E-03 -0.61149E-04 2944 0.523E-02 0.183E-01
DAV: 4 -0.127501978583E+03 0.97455E-04 -0.60593E-04 3008 0.462E-02 0.549E-02
DAV: 5 -0.127501984832E+03 -0.62489E-05 -0.61403E-05 2560 0.161E-02 0.195E-02
DAV: 6 -0.127501985025E+03 -0.19298E-06 -0.14174E-06 3200 0.285E-03 0.140E-02
DAV: 7 -0.127501984808E+03 0.21693E-06 -0.34382E-07 2752 0.148E-03 0.707E-03
DAV: 8 -0.127501984722E+03 0.85987E-07 -0.41622E-08 2048 0.497E-04
3 F= -.12750198E+03 E0= -.12751312E+03 d E =-.499600E-02
BRION: g(F)= 0.574E-03 g(S)= 0.000E+00 retain N= 2 mean eig=50.11
eig: 4.784 95.438
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.127502304876E+03 -0.32007E-03 -0.58969E-01 2048 0.133E+00 0.362E-01
DAV: 2 -0.127504137553E+03 -0.18327E-02 -0.21142E-02 3072 0.293E-01 0.154E-01
DAV: 3 -0.127504066400E+03 0.71154E-04 -0.21072E-04 2752 0.310E-02 0.114E-01
DAV: 4 -0.127504035704E+03 0.30695E-04 -0.21699E-04 2944 0.283E-02 0.302E-02
DAV: 5 -0.127504037285E+03 -0.15807E-05 -0.22701E-05 2560 0.984E-03 0.112E-02
DAV: 6 -0.127504037284E+03 0.69485E-09 -0.62672E-07 3264 0.178E-03
4 F= -.12750404E+03 E0= -.12751536E+03 d E =-.205256E-02
BRION: g(F)= 0.274E-03 g(S)= 0.000E+00 retain N= 3 mean eig=*****
eig: 399.712 7.469 7.469
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.127500931102E+03 0.31062E-02 -0.14886E+00 2048 0.219E+00 0.566E-01
DAV: 2 -0.127505933126E+03 -0.50020E-02 -0.58154E-02 3008 0.490E-01 0.239E-01
DAV: 3 -0.127505781767E+03 0.15136E-03 -0.55666E-04 2688 0.500E-02 0.177E-01
DAV: 4 -0.127505717128E+03 0.64640E-04 -0.48743E-04 3008 0.434E-02 0.462E-02
DAV: 5 -0.127505721315E+03 -0.41875E-05 -0.49758E-05 2560 0.145E-02 0.175E-02
DAV: 6 -0.127505721207E+03 0.10757E-06 -0.17188E-06 3328 0.280E-03 0.129E-02
DAV: 7 -0.127505720945E+03 0.26224E-06 -0.40311E-07 2624 0.149E-03 0.532E-03
DAV: 8 -0.127505720879E+03 0.65826E-07 -0.40896E-08 1984 0.474E-04
5 F= -.12750572E+03 E0= -.12751733E+03 d E =-.168360E-02
BRION: g(F)= 0.973E-04 g(S)= 0.000E+00 retain N= 4 mean eig=*****
eig: 855.505168.775 7.565 7.565
reached required accuracy - stopping structural energy minimisation
writing wavefunctions