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 ----------------------------------------------------------------------------- | | | 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.). | | | ----------------------------------------------------------------------------- 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 0.497053519960E+04 0.49705E+04 -0.34349E+05 4224 0.195E+03 DAV: 2 -0.293721251336E+03 -0.52643E+04 -0.51295E+04 5184 0.401E+02 DAV: 3 -0.742940119657E+03 -0.44922E+03 -0.44733E+03 5504 0.122E+02 DAV: 4 -0.753629338314E+03 -0.10689E+02 -0.10653E+02 5824 0.181E+01 DAV: 5 -0.754162720529E+03 -0.53338E+00 -0.53315E+00 6912 0.302E+00 0.127E+02 DAV: 6 -0.677167648882E+03 0.76995E+02 -0.32357E+02 5056 0.293E+01 0.685E+01 DAV: 7 -0.677495412716E+03 -0.32776E+00 -0.20959E+01 5344 0.759E+00 0.159E+01 DAV: 8 -0.677400544623E+03 0.94868E-01 -0.11573E+00 5600 0.214E+00 0.379E+00 DAV: 9 -0.677434435956E+03 -0.33891E-01 -0.17661E-01 5280 0.929E-01 0.992E-01 DAV: 10 -0.677452572360E+03 -0.18136E-01 -0.41319E-02 5600 0.449E-01 0.490E-01 DAV: 11 -0.677455419636E+03 -0.28473E-02 -0.74545E-03 5344 0.199E-01 0.206E-01 DAV: 12 -0.677456129407E+03 -0.70977E-03 -0.30106E-03 4928 0.136E-01 0.816E-02 DAV: 13 -0.677456126940E+03 0.24669E-05 -0.10143E-03 5248 0.764E-02 0.524E-02 DAV: 14 -0.677456104309E+03 0.22631E-04 -0.31032E-04 5376 0.415E-02 0.267E-02 DAV: 15 -0.677456092395E+03 0.11914E-04 -0.67797E-05 5760 0.231E-02 0.126E-02 DAV: 16 -0.677456090261E+03 0.21347E-05 -0.17814E-05 3872 0.104E-02 1 F= -.68979354E+03 E0= -.68979354E+03 d E =-.689794E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.162E-02 g(S)= 0.195E-03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.181E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677462808136E+03 -0.67157E-02 -0.22870E-01 4608 0.939E-01 0.321E-01 DAV: 2 -0.677462599575E+03 0.20856E-03 -0.65854E-03 5376 0.156E-01 0.106E-01 DAV: 3 -0.677462474662E+03 0.12491E-03 -0.46045E-04 5248 0.437E-02 0.526E-02 DAV: 4 -0.677462445643E+03 0.29019E-04 -0.11082E-04 5568 0.229E-02 0.242E-02 DAV: 5 -0.677462436668E+03 0.89752E-05 -0.15029E-05 3808 0.115E-02 2 F= -.68979429E+03 E0= -.68979429E+03 d E =-.750328E-03 trial-energy change: -0.000750 1 .order -0.000735 -0.001814 0.000344 step: 0.8407(harm= 0.8407) dis= 0.00128 next Energy= -689.794299 (dE=-0.763E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677461576684E+03 0.86896E-03 -0.58433E-03 4608 0.150E-01 0.517E-02 DAV: 2 -0.677461566934E+03 0.97501E-05 -0.17409E-04 5376 0.258E-02 0.183E-02 DAV: 3 -0.677461562990E+03 0.39433E-05 -0.12095E-05 3264 0.735E-03 3 F= -.68979431E+03 E0= -.68979431E+03 d E =-.768693E-03 curvature: -0.42 expect dE=-0.929E-03 dE for cont linesearch -0.250E-06 trial: gam= 1.23616 g(F)= 0.216E-02 g(S)= 0.456E-04 ort =-0.329E-04 (trialstep = 0.358E+00) search vector abs. value= 0.490E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677465828318E+03 -0.42614E-02 -0.82539E-02 4608 0.562E-01 0.185E-01 DAV: 2 -0.677465799567E+03 0.28752E-04 -0.25102E-03 5376 0.942E-02 0.574E-02 DAV: 3 -0.677465755951E+03 0.43615E-04 -0.12749E-04 5248 0.230E-02 0.247E-02 DAV: 4 -0.677465746103E+03 0.98481E-05 -0.33968E-05 5024 0.121E-02 4 F= -.68979480E+03 E0= -.68979480E+03 d E =-.494051E-03 trial-energy change: -0.000494 1 .order -0.000467 -0.000777 -0.000157 step: 0.4492(harm= 0.4492) dis= 0.00106 next Energy= -689.794792 (dE=-0.487E-03) reached required accuracy - stopping structural energy minimisation