./Stage_1/VASP.out output for 782: test-36
Status:
finished
running on 32 total cores
distrk: each k-point on 32 cores, 1 groups
distr: one band on 1 cores, 32 groups
vasp.6.3.2 27Jun22 (build Oct 31 2022 01:10:08) complex
MD_VERSION_INFO: Compiled 2022-10-31T00:40:03-UTC in mrdevlin:/home/medea/data/
build/vasp6.3.2/17539/x86_64/src/src/build/std from svn 17539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 1 types and 32 ions
scaLAPACK is switched off
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| |
| 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). |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| ----> 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.). |
| |
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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 0.155521333931E+04 0.15552E+04 -0.11803E+05 1856 0.885E+02
DAV: 2 -0.557240789677E+02 -0.16109E+04 -0.15409E+04 1920 0.254E+02
DAV: 3 -0.944592762953E+02 -0.38735E+02 -0.38499E+02 2048 0.426E+01
DAV: 4 -0.945999848158E+02 -0.14071E+00 -0.14070E+00 1888 0.262E+00
DAV: 5 -0.946011923140E+02 -0.12075E-02 -0.12075E-02 2048 0.243E-01 0.297E+01
DAV: 6 -0.865659663923E+02 0.80352E+01 -0.24617E+01 1952 0.146E+01 0.184E+01
DAV: 7 -0.862484375238E+02 0.31753E+00 -0.46957E-01 1920 0.167E+00 0.977E+00
DAV: 8 -0.861598008442E+02 0.88637E-01 -0.24309E-02 2016 0.330E-01 0.565E-01
DAV: 9 -0.861598352229E+02 -0.34379E-04 -0.32767E-04 2016 0.440E-02 0.102E-01
DAV: 10 -0.861600567680E+02 -0.22155E-03 -0.10127E-04 1888 0.216E-02 0.161E-02
DAV: 11 -0.861600484323E+02 0.83357E-05 -0.12992E-06 1216 0.246E-03
1 F= -.86160048E+02 E0= -.86196777E+02 d E =-.861600E+02
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.310E-57 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.100E-09
reached required accuracy - stopping structural energy minimisation