Running VASP on 64 cores :
Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.2/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.6.3.2 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 : 5 types and 40 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). |
| |
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| |
| ----> 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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| |
| ----> ADVICE to this user running VASP <---- |
| |
| You enforced a specific xc type in the INCAR file but a different |
| type was found in the POTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
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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 0.306179810537E+04 0.30618E+04 -0.14199E+05 2048 0.116E+03
DAV: 2 0.280363131812E+03 -0.27814E+04 -0.26540E+04 2112 0.297E+02
DAV: 3 -0.114692434444E+03 -0.39506E+03 -0.38999E+03 2816 0.125E+02
DAV: 4 -0.127629490948E+03 -0.12937E+02 -0.12914E+02 2432 0.271E+01
DAV: 5 -0.128006611026E+03 -0.37712E+00 -0.37708E+00 2688 0.477E+00 0.130E+01
DAV: 6 -0.122751668283E+03 0.52549E+01 -0.59160E+00 2880 0.808E+00 0.753E+00
DAV: 7 -0.121963184195E+03 0.78848E+00 -0.35634E+00 3136 0.356E+00 0.295E+00
DAV: 8 -0.121889569976E+03 0.73614E-01 -0.35419E-01 2624 0.166E+00 0.100E+00
DAV: 9 -0.121864835458E+03 0.24735E-01 -0.66772E-02 2496 0.575E-01 0.410E-01
DAV: 10 -0.121863926777E+03 0.90868E-03 -0.10174E-02 2432 0.221E-01 0.224E-01
DAV: 11 -0.121864288660E+03 -0.36188E-03 -0.11252E-02 2432 0.182E-01 0.617E-02
DAV: 12 -0.121864341212E+03 -0.52552E-04 -0.73654E-04 3072 0.766E-02 0.394E-02
DAV: 13 -0.121864373698E+03 -0.32486E-04 -0.10462E-04 2688 0.217E-02 0.195E-02
DAV: 14 -0.121864378300E+03 -0.46023E-05 -0.32169E-05 2176 0.138E-02
1 F= -.12186438E+03 E0= -.12186361E+03 d E =-.121864E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.275E+00 g(S)= 0.163E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.438E+00
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.123698853084E+03 -0.18345E+01 -0.55052E+01 2048 0.225E+01 0.690E+00
DAV: 2 -0.122470272116E+03 0.12286E+01 -0.32316E+00 2560 0.594E+00 0.286E+00
DAV: 3 -0.122246600331E+03 0.22367E+00 -0.75904E-01 3008 0.273E+00 0.961E-01
DAV: 4 -0.122239416445E+03 0.71839E-02 -0.21793E-02 3008 0.357E-01 0.654E-01
DAV: 5 -0.122236436415E+03 0.29800E-02 -0.36451E-03 2688 0.202E-01 0.120E-01
DAV: 6 -0.122236489494E+03 -0.53079E-04 -0.70781E-04 2432 0.644E-02 0.417E-02
DAV: 7 -0.122236504960E+03 -0.15466E-04 -0.72776E-05 2560 0.195E-02