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 : 4 types and 192 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). | | | ----------------------------------------------------------------------------- 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 0.700330650169E+04 0.70033E+04 -0.29854E+05 1856 0.148E+03 DAV: 2 0.309865816358E+03 -0.66934E+04 -0.63472E+04 2688 0.304E+02 DAV: 3 -0.107768486404E+04 -0.13876E+04 -0.13817E+04 2144 0.144E+02 DAV: 4 -0.111486727139E+04 -0.37182E+02 -0.37036E+02 2240 0.282E+01 DAV: 5 -0.111571298169E+04 -0.84571E+00 -0.84405E+00 2432 0.379E+00 0.129E+02 DAV: 6 -0.100584869156E+04 0.10986E+03 -0.43400E+02 2240 0.297E+01 0.667E+01 DAV: 7 -0.100471922628E+04 0.11295E+01 -0.24666E+01 2176 0.698E+00 0.206E+01 DAV: 8 -0.100400862735E+04 0.71060E+00 -0.15995E+00 2240 0.250E+00 0.387E+00 DAV: 9 -0.100389833939E+04 0.11029E+00 -0.28186E-01 2240 0.991E-01 0.121E+00 DAV: 10 -0.100385798706E+04 0.40352E-01 -0.54873E-02 2240 0.503E-01 0.571E-01 DAV: 11 -0.100383784109E+04 0.20146E-01 -0.23943E-02 2304 0.432E-01 0.249E-01 DAV: 12 -0.100383637909E+04 0.14620E-02 -0.14257E-02 2144 0.291E-01 0.180E-01 DAV: 13 -0.100384457642E+04 -0.81973E-02 -0.42169E-03 2176 0.176E-01 0.102E-01 DAV: 14 -0.100385618240E+04 -0.11606E-01 -0.57318E-03 2240 0.217E-01 0.763E-02 DAV: 15 -0.100386408059E+04 -0.78982E-02 -0.52085E-03 2176 0.137E-01 0.927E-02 DAV: 16 -0.100386600720E+04 -0.19266E-02 -0.32847E-04 2144 0.334E-02 0.673E-02 DAV: 17 -0.100386878741E+04 -0.27802E-02 -0.25599E-04 2016 0.304E-02 0.279E-02 DAV: 18 -0.100387185107E+04 -0.30637E-02 -0.15726E-04 2144 0.240E-02 0.168E-02 DAV: 19 -0.100387306643E+04 -0.12154E-02 -0.34018E-05 2080 0.118E-02 0.114E-02 DAV: 20 -0.100387390556E+04 -0.83912E-03 -0.18656E-05 1792 0.734E-03 0.571E-03 DAV: 21 -0.100387450569E+04 -0.60013E-03 -0.15354E-05 1696 0.651E-03 0.374E-03 DAV: 22 -0.100387473666E+04 -0.23097E-03 -0.51845E-06 1600 0.477E-03 0.250E-03 DAV: 23 -0.100387482288E+04 -0.86216E-04 0.13875E-07 1536 0.220E-03 0.203E-03 DAV: 24 -0.100387488612E+04 -0.63243E-04 0.63176E-07 1472 0.233E-03 0.929E-04 DAV: 25 -0.100387492423E+04 -0.38106E-04 0.12461E-06 1504 0.147E-03 0.118E-03 DAV: 26 -0.100387494153E+04 -0.17306E-04 0.20191E-06 1536 0.937E-04 0.592E-04 DAV: 27 -0.100387495901E+04 -0.17475E-04 0.19311E-06 1472 0.774E-04 0.466E-04 DAV: 28 -0.100387496356E+04 -0.45570E-05 0.23002E-06 1472 0.511E-04 1 F= -.10132393E+04 E0= -.10132393E+04 d E =-.101324E+04 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.229E-02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.229E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387366768E+04 0.12913E-02 -0.40179E-01 2016 0.107E+00 0.347E-01 DAV: 2 -0.100387449892E+04 -0.83124E-03 -0.11774E-02 2080 0.175E-01 0.174E-01 DAV: 3 -0.100387432139E+04 0.17753E-03 -0.62262E-04 2176 0.500E-02 0.802E-02 DAV: 4 -0.100387428408E+04 0.37309E-04 -0.15435E-04 2144 0.261E-02 0.260E-02 DAV: 5 -0.100387428077E+04 0.33099E-05 -0.40492E-05 2176 0.141E-02 2 F= -.10132384E+04 E0= -.10132384E+04 d E =0.880162E-03 trial-energy change: 0.000880 1 .order 0.000888 -0.002289 0.004064 step: 0.3603(harm= 0.3603) dis= 0.00065 next Energy= -1013.239720 (dE=-0.412E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387519110E+04 -0.90702E-03 -0.16402E-01 1920 0.681E-01 0.221E-01 DAV: 2 -0.100387552970E+04 -0.33859E-03 -0.47776E-03 2176 0.112E-01 0.112E-01 DAV: 3 -0.100387546312E+04 0.66582E-04 -0.26240E-04 2144 0.324E-02 0.515E-02 DAV: 4 -0.100387545326E+04 0.98593E-05 -0.63842E-05 2176 0.162E-02 3 F= -.10132397E+04 E0= -.10132397E+04 d E =-.418930E-03 curvature: -0.18 expect dE=-0.141E-03 dE for cont linesearch -0.386E-06 trial: gam= 0.31077 g(F)= 0.781E-03 g(S)= 0.000E+00 ort = 0.700E-04 (trialstep = 0.872E+00) search vector abs. value= 0.105E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387580181E+04 -0.33870E-03 -0.12829E-01 2080 0.601E-01 0.168E-01 DAV: 2 -0.100387603089E+04 -0.22907E-03 -0.29543E-03 2112 0.866E-02 0.813E-02 DAV: 3 -0.100387599833E+04 0.32563E-04 -0.91297E-05 2176 0.187E-02 0.395E-02 DAV: 4 -0.100387599170E+04 0.66246E-05 -0.43961E-05 2144 0.132E-02 4 F= -.10132400E+04 E0= -.10132400E+04 d E =-.278074E-03 trial-energy change: -0.000278 1 .order -0.000267 -0.000700 0.000166 step: 0.7052(harm= 0.7052) dis= 0.00065 next Energy= -1013.240010 (dE=-0.283E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387594310E+04 0.55226E-04 -0.46407E-03 2144 0.115E-01 0.288E-02 DAV: 2 -0.100387595148E+04 -0.83756E-05 -0.10155E-04 2080 0.164E-02 0.150E-02 DAV: 3 -0.100387595059E+04 0.88384E-06 -0.40701E-07 1472 0.337E-03 5 F= -.10132400E+04 E0= -.10132400E+04 d E =-.286811E-03 curvature: -0.46 expect dE=-0.465E-03 dE for cont linesearch -0.368E-06 trial: gam= 1.25402 g(F)= 0.101E-02 g(S)= 0.000E+00 ort = 0.290E-04 (trialstep = 0.321E+00) search vector abs. value= 0.273E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387639113E+04 -0.43966E-03 -0.41027E-02 2016 0.338E-01 0.591E-02 DAV: 2 -0.100387646499E+04 -0.73855E-04 -0.87385E-04 2112 0.466E-02 0.261E-02 DAV: 3 -0.100387645789E+04 0.70950E-05 -0.16174E-05 1760 0.875E-03 6 F= -.10132403E+04 E0= -.10132403E+04 d E =-.261683E-03 trial-energy change: -0.000262 1 .order -0.000261 -0.000337 -0.000185 step: 0.7150(harm= 0.7150) dis= 0.00109 next Energy= -1013.240388 (dE=-0.375E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387678034E+04 -0.31535E-03 -0.60551E-02 1984 0.410E-01 0.741E-02 DAV: 2 -0.100387687802E+04 -0.97678E-04 -0.12195E-03 2112 0.555E-02 0.330E-02 DAV: 3 -0.100387686742E+04 0.10602E-04 -0.29625E-05 2112 0.110E-02 0.179E-02 DAV: 4 -0.100387686402E+04 0.33980E-05 -0.13909E-05 1760 0.853E-03 7 F= -.10132404E+04 E0= -.10132404E+04 d E =-.366950E-03 curvature: -0.93 expect dE=-0.785E-03 dE for cont linesearch -0.897E-06 trial: gam= 0.91773 g(F)= 0.844E-03 g(S)= 0.000E+00 ort =-0.513E-04 (trialstep = 0.358E+00) search vector abs. value= 0.305E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.100387732826E+04 -0.46084E-03 -0.53247E-02 1920 0.385E-01 0.848E-02 DAV: 2 -0.100387742741E+04 -0.99147E-04 -0.11653E-03 2112 0.540E-02 0.452E-02 DAV: 3 -0.100387741831E+04 0.91011E-05 -0.25811E-05 2048 0.105E-02 8 F= -.10132406E+04 E0= -.10132406E+04 d E =-.211157E-03 trial-energy change: -0.000211 1 .order -0.000201 -0.000285 -0.000117 step: 0.6077(harm= 0.6077) dis= 0.00103 next Energy= -1013.240622 (dE=-0.242E-03) reached required accuracy - stopping structural energy minimisation