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 : 6 types and 130 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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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 0.446642491425E+04 0.44664E+04 -0.30705E+05 4224 0.164E+03
DAV: 2 -0.353895697445E+03 -0.48203E+04 -0.47077E+04 5184 0.374E+02
DAV: 3 -0.743169016472E+03 -0.38927E+03 -0.38769E+03 5568 0.113E+02
DAV: 4 -0.751141654095E+03 -0.79726E+01 -0.79519E+01 5760 0.162E+01
DAV: 5 -0.751652030477E+03 -0.51038E+00 -0.51022E+00 6912 0.255E+00 0.133E+02
DAV: 6 -0.673825334136E+03 0.77827E+02 -0.32548E+02 5056 0.292E+01 0.769E+01
DAV: 7 -0.673907640586E+03 -0.82306E-01 -0.21518E+01 5344 0.767E+00 0.124E+01
DAV: 8 -0.673743089804E+03 0.16455E+00 -0.12423E+00 5632 0.220E+00 0.402E+00
DAV: 9 -0.673740445776E+03 0.26440E-02 -0.24016E-01 5216 0.111E+00 0.105E+00
DAV: 10 -0.673748142968E+03 -0.76972E-02 -0.58599E-02 5856 0.573E-01 0.537E-01
DAV: 11 -0.673750787485E+03 -0.26445E-02 -0.11840E-02 5024 0.250E-01 0.256E-01
DAV: 12 -0.673751067498E+03 -0.28001E-03 -0.41615E-03 4800 0.156E-01
1 F= -.67375107E+03 E0= -.67375107E+03 d E =-.673751E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.328E+01 g(S)= 0.640E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.392E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.674037640457E+03 -0.28685E+00 -0.49972E+02 4992 0.435E+01 0.199E+01
DAV: 2 -0.673035283325E+03 0.10024E+01 -0.16598E+01 5312 0.791E+00 0.106E+01
DAV: 3 -0.672639768549E+03 0.39551E+00 -0.27826E+00 5184 0.305E+00 0.502E+00
DAV: 4 -0.672574518446E+03 0.65250E-01 -0.43996E-01 5568 0.130E+00 0.215E+00
DAV: 5 -0.672570815113E+03 0.37033E-02 -0.50111E-02 5376 0.470E-01 0.507E-01
DAV: 6 -0.672569173768E+03 0.16413E-02 -0.15566E-02 5184 0.253E-01 0.236E-01
DAV: 7 -0.672568839571E+03 0.33420E-03 -0.20308E-03 4448 0.849E-02
2 F= -.67256884E+03 E0= -.67256884E+03 d E =0.118223E+01
trial-energy change: 1.182228 1 .order 1.296103 -3.919077 6.511283
step: 0.3913(harm= 0.3757) dis= 0.02568 next Energy= -674.524739 (dE=-0.774E+00)
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.675182249704E+03 -0.26131E+01 -0.18600E+02 4224 0.267E+01 0.147E+01
DAV: 2 -0.674670166284E+03 0.51208E+00 -0.69971E+00 5376 0.508E+00 0.523E+00
DAV: 3 -0.674545859341E+03 0.12431E+00 -0.72600E-01 5056 0.162E+00 0.224E+00
DAV: 4 -0.674526024361E+03 0.19835E-01 -0.12543E-01 5568 0.692E-01 0.799E-01
DAV: 5 -0.674525678337E+03 0.34602E-03 -0.10687E-02 5440 0.225E-01 0.262E-01
DAV: 6 -0.674525550264E+03 0.12807E-03 -0.18827E-03 3712 0.959E-02
3 F= -.67452555E+03 E0= -.67452555E+03 d E =-.774483E+00
curvature: -0.19 expect dE=-0.362E+00 dE for cont linesearch -0.103E-03
trial: gam= 0.50410 g(F)= 0.165E+01 g(S)= 0.280E+00 ort =-0.464E-01 (trialstep = 0.878E+00)
search vector abs. value= 0.288E+01
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.677090885529E+03 -0.25652E+01 -0.17132E+02 4640 0.257E+01 0.129E+01