Running VASP on 10 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.4.3/Linux-x86_64/vasp_std
running 10 mpi-ranks, on 1 nodes
distrk: each k-point on 10 cores, 1 groups
distr: one band on 1 cores, 10 groups
vasp.6.4.3 19Mar24 (build May 12 2024 01:18:22) complex
MD_VERSION_INFO: Compiled 2024-05-11T23:28:39-UTC in mrdevlin:/home/medea/data/
build/svnuser/vasp6.4.3/202405112235/x86_64/src/src/build/std from git 20240511
2235
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR PbBr
POSCAR found : 2 types and 12 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). |
| |
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LDA part: xc-table for (Slater+PW92), Vosko type interpolation para-ferro
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 0.842009292429E+03 0.84201E+03 -0.33789E+04 1140 0.865E+02
DAV: 2 0.510232816820E+02 -0.79099E+03 -0.76557E+03 1250 0.304E+02
DAV: 3 -0.368797927159E+02 -0.87903E+02 -0.86620E+02 1390 0.117E+02
DAV: 4 -0.395793910212E+02 -0.26996E+01 -0.26935E+01 1250 0.245E+01
DAV: 5 -0.396855634889E+02 -0.10617E+00 -0.10616E+00 1560 0.410E+00 0.835E+00
DAV: 6 -0.380984989727E+02 0.15871E+01 -0.19633E+00 1570 0.115E+01 0.507E+00
DAV: 7 -0.380153443552E+02 0.83155E-01 -0.15687E+00 1500 0.457E+00 0.184E+00
DAV: 8 -0.380206400595E+02 -0.52957E-02 -0.26870E-01 1360 0.286E+00 0.521E-01
DAV: 9 -0.380159654776E+02 0.46746E-02 -0.25095E-02 1390 0.967E-01 0.122E-01
DAV: 10 -0.380165700118E+02 -0.60453E-03 -0.38844E-03 1250 0.215E-01 0.877E-02
DAV: 11 -0.380168708154E+02 -0.30080E-03 -0.54119E-04 1350 0.105E-01 0.310E-02
DAV: 12 -0.380168557969E+02 0.15018E-04 -0.62767E-05 1190 0.370E-02 0.121E-02
DAV: 13 -0.380168585202E+02 -0.27234E-05 -0.12553E-05 850 0.175E-02
1 F= -.38016859E+02 E0= -.38029540E+02 d E =0.380443E-01