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 0.358125174900E+04 0.35813E+04 -0.25116E+05 4416 0.120E+03 DAV: 2 -0.457193421175E+03 -0.40384E+04 -0.39592E+04 5184 0.326E+02 DAV: 3 -0.745403348637E+03 -0.28821E+03 -0.28709E+03 5568 0.949E+01 DAV: 4 -0.751398490149E+03 -0.59951E+01 -0.59816E+01 6080 0.131E+01 DAV: 5 -0.751713628060E+03 -0.31514E+00 -0.31504E+00 6688 0.198E+00 0.128E+02 DAV: 6 -0.675974373923E+03 0.75739E+02 -0.30496E+02 5024 0.283E+01 0.687E+01 DAV: 7 -0.676409119115E+03 -0.43475E+00 -0.21334E+01 5376 0.751E+00 0.159E+01 DAV: 8 -0.676318546463E+03 0.90573E-01 -0.13166E+00 5632 0.223E+00 0.372E+00 DAV: 9 -0.676347690168E+03 -0.29144E-01 -0.19578E-01 5344 0.984E-01 0.100E+00 DAV: 10 -0.676361483051E+03 -0.13793E-01 -0.43601E-02 5728 0.451E-01 0.513E-01 DAV: 11 -0.676363698839E+03 -0.22158E-02 -0.84254E-03 5344 0.207E-01 0.216E-01 DAV: 12 -0.676363949665E+03 -0.25083E-03 -0.29374E-03 5088 0.136E-01 0.824E-02 DAV: 13 -0.676363902383E+03 0.47282E-04 -0.10631E-03 5344 0.757E-02 0.457E-02 DAV: 14 -0.676363864492E+03 0.37891E-04 -0.27458E-04 4928 0.394E-02 1 F= -.67636386E+03 E0= -.67636386E+03 d E =-.676364E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.600E-02 g(S)= 0.443E-01 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.503E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676521868734E+03 -0.15797E+00 -0.45857E+00 5024 0.440E+00 0.355E+00 DAV: 2 -0.676387911321E+03 0.13396E+00 -0.45677E-01 5088 0.124E+00 0.110E+00 DAV: 3 -0.676374821513E+03 0.13090E-01 -0.51389E-02 5632 0.380E-01 0.479E-01 DAV: 4 -0.676373911115E+03 0.91040E-03 -0.59694E-03 5632 0.148E-01 0.256E-01 DAV: 5 -0.676374017000E+03 -0.10588E-03 -0.80668E-04 6336 0.482E-02 0.968E-02 DAV: 6 -0.676374060101E+03 -0.43101E-04 -0.12212E-04 3456 0.217E-02 2 F= -.67637406E+03 E0= -.67637406E+03 d E =-.101956E-01 trial-energy change: -0.010196 1 .order -0.010909 -0.050287 0.028470 step: 0.6258(harm= 0.6385) dis= 0.00161 next Energy= -676.379424 (dE=-0.156E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676400171742E+03 -0.26155E-01 -0.64268E-01 5024 0.164E+00 0.132E+00 DAV: 2 -0.676381674828E+03 0.18497E-01 -0.63407E-02 5088 0.461E-01 0.421E-01 DAV: 3 -0.676379853739E+03 0.18211E-02 -0.72032E-03 5568 0.142E-01 0.191E-01 DAV: 4 -0.676379681844E+03 0.17190E-03 -0.87008E-04 5632 0.564E-02 0.100E-01 DAV: 5 -0.676379650603E+03 0.31242E-04 -0.96067E-05 3808 0.189E-02 3 F= -.67637965E+03 E0= -.67637965E+03 d E =-.157861E-01 curvature: -0.32 expect dE=-0.138E-01 dE for cont linesearch -0.113E-04 trial: gam= 0.83153 g(F)= 0.406E-01 g(S)= 0.258E-02 ort = 0.134E-02 (trialstep = 0.580E+00) search vector abs. value= 0.801E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676456873658E+03 -0.77192E-01 -0.34326E+00 4480 0.367E+00 0.201E+00 DAV: 2 -0.676397065362E+03 0.59808E-01 -0.23888E-01 5376 0.884E-01 0.637E-01 DAV: 3 -0.676390697460E+03 0.63679E-02 -0.18996E-02 5216 0.252E-01 0.261E-01 DAV: 4 -0.676389996873E+03 0.70059E-03 -0.43622E-03 5568 0.122E-01 0.138E-01 DAV: 5 -0.676390023206E+03 -0.26333E-04 -0.31477E-04 5312 0.364E-02 4 F= -.67639002E+03 E0= -.67639002E+03 d E =-.103726E-01 trial-energy change: -0.010373 1 .order -0.011436 -0.025695 0.002823 step: 0.5090(harm= 0.5230) dis= 0.00310 next Energy= -676.390199 (dE=-0.105E-01) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676391340465E+03 -0.13436E-02 -0.53232E-02 4992 0.455E-01 0.255E-01 DAV: 2 -0.676390471407E+03 0.86906E-03 -0.33043E-03 5376 0.105E-01 0.749E-02 DAV: 3 -0.676390376474E+03 0.94933E-04 -0.38127E-04 4736 0.330E-02 5 F= -.67639038E+03 E0= -.67639038E+03 d E =-.107259E-01 curvature: -0.45 expect dE=-0.749E-02 dE for cont linesearch -0.119E-04 trial: gam= 0.41881 g(F)= 0.159E-01 g(S)= 0.886E-03 ort =-0.147E-02 (trialstep = 0.566E+00) search vector abs. value= 0.297E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676398499385E+03 -0.80280E-02 -0.16023E+00 4480 0.238E+00 0.106E+00 DAV: 2 -0.676393521040E+03 0.49783E-02 -0.68537E-02 5376 0.457E-01 0.619E-01 DAV: 3 -0.676392058385E+03 0.14627E-02 -0.33818E-03 5376 0.118E-01 0.317E-01 DAV: 4 -0.676391791253E+03 0.26713E-03 -0.16795E-03 5568 0.803E-02 0.983E-02 DAV: 5 -0.676391800073E+03 -0.88196E-05 -0.20034E-04 4480 0.306E-02 6 F= -.67639180E+03 E0= -.67639180E+03 d E =-.142360E-02 trial-energy change: -0.001424 1 .order -0.001424 -0.009181 0.006334 step: 0.3350(harm= 0.3350) dis= 0.00188 next Energy= -676.393093 (dE=-0.272E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676394368934E+03 -0.25777E-02 -0.26667E-01 4544 0.973E-01 0.439E-01 DAV: 2 -0.676393435436E+03 0.93350E-03 -0.11114E-02 5376 0.186E-01 0.248E-01 DAV: 3 -0.676393180164E+03 0.25527E-03 -0.64197E-04 5376 0.508E-02 0.122E-01 DAV: 4 -0.676393131998E+03 0.48166E-04 -0.25106E-04 4608 0.318E-02 7 F= -.67639313E+03 E0= -.67639313E+03 d E =-.275552E-02 curvature: -0.31 expect dE=-0.175E-02 dE for cont linesearch -0.306E-06 trial: gam= 0.30799 g(F)= 0.538E-02 g(S)= 0.332E-03 ort = 0.172E-03 (trialstep = 0.520E+00) search vector abs. value= 0.864E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676395215683E+03 -0.20355E-02 -0.40507E-01 4544 0.121E+00 0.283E-01 DAV: 2 -0.676395548527E+03 -0.33284E-03 -0.92072E-03 5344 0.174E-01 0.124E-01 DAV: 3 -0.676395383689E+03 0.16484E-03 -0.31764E-04 4992 0.397E-02 0.642E-02 DAV: 4 -0.676395336957E+03 0.46733E-04 -0.14834E-04 3840 0.286E-02 8 F= -.67639534E+03 E0= -.67639534E+03 d E =-.220496E-02 trial-energy change: -0.002205 1 .order -0.002233 -0.003000 -0.001466 step: 1.0172(harm= 1.0172) dis= 0.00261 next Energy= -676.396066 (dE=-0.293E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676395942443E+03 -0.55875E-03 -0.36978E-01 4480 0.116E+00 0.276E-01 DAV: 2 -0.676396243968E+03 -0.30153E-03 -0.83489E-03 5344 0.165E-01 0.130E-01 DAV: 3 -0.676396100308E+03 0.14366E-03 -0.27811E-04 4832 0.371E-02 0.676E-02 DAV: 4 -0.676396060046E+03 0.40262E-04 -0.14554E-04 3808 0.289E-02 9 F= -.67639606E+03 E0= -.67639606E+03 d E =-.292805E-02 curvature: -0.76 expect dE=-0.993E-02 dE for cont linesearch -0.506E-06 trial: gam= 2.28275 g(F)= 0.130E-01 g(S)= 0.844E-04 ort = 0.757E-04 (trialstep = 0.916E-01) search vector abs. value= 0.584E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676397142697E+03 -0.10424E-02 -0.63718E-02 4608 0.477E-01 0.868E-02 DAV: 2 -0.676397221133E+03 -0.78436E-04 -0.14422E-03 5056 0.694E-02 0.396E-02 DAV: 3 -0.676397204992E+03 0.16141E-04 -0.44696E-05 2688 0.147E-02 10 F= -.67639720E+03 E0= -.67639720E+03 d E =-.114495E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001145 1 .order -0.001151 -0.001210 -0.001092 step: 0.3665(harm= 0.9363) dis= 0.00268 next Energy= -676.402245 (dE=-0.619E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676399184359E+03 -0.19632E-02 -0.57340E-01 4352 0.143E+00 0.270E-01 DAV: 2 -0.676399880178E+03 -0.69582E-03 -0.12908E-02 5120 0.207E-01 0.127E-01 DAV: 3 -0.676399723124E+03 0.15705E-03 -0.44656E-04 5248 0.437E-02 0.611E-02 DAV: 4 -0.676399694925E+03 0.28199E-04 -0.96194E-05 3168 0.226E-02 11 F= -.67639969E+03 E0= -.67639969E+03 d E =-.363488E-02 curvature: -1.13 expect dE=-0.612E-02 dE for cont linesearch -0.805E-03 ZBRENT: increasing intervall opt : 0.9161 next Energy= -676.400241 (dE=-0.418E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676398283689E+03 0.14394E-02 -0.23008E+00 4224 0.287E+00 0.539E-01 DAV: 2 -0.676401158751E+03 -0.28751E-02 -0.52343E-02 5024 0.416E-01 0.251E-01 DAV: 3 -0.676400553547E+03 0.60520E-03 -0.17680E-03 5344 0.872E-02 0.120E-01 DAV: 4 -0.676400443713E+03 0.10983E-03 -0.43328E-04 5216 0.450E-02 0.483E-02 DAV: 5 -0.676400436184E+03 0.75286E-05 -0.58977E-05 3200 0.241E-02 12 F= -.67640044E+03 E0= -.67640044E+03 d E =-.437614E-02 curvature: -0.77 expect dE=-0.136E-01 dE for cont linesearch -0.185E-03 ZBRENT: bracketing found ZBRENT: interpolating opt : 0.7140 next Energy= -676.400816 (dE=-0.476E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676400532964E+03 -0.89251E-04 -0.31170E-01 4288 0.106E+00 0.197E-01 DAV: 2 -0.676400926221E+03 -0.39326E-03 -0.71261E-03 5184 0.154E-01 0.951E-02 DAV: 3 -0.676400843318E+03 0.82903E-04 -0.23732E-04 4064 0.329E-02 13 F= -.67640084E+03 E0= -.67640084E+03 d E =-.478327E-02 curvature: -1.57 expect dE=-0.159E-01 dE for cont linesearch -0.170E-05 trial: gam= 0.80800 g(F)= 0.979E-02 g(S)= 0.361E-03 ort =-0.252E-03 (trialstep = 0.216E+00) search vector abs. value= 0.479E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676402170825E+03 -0.12446E-02 -0.26854E-01 4352 0.983E-01 0.204E-01 DAV: 2 -0.676402600841E+03 -0.43002E-03 -0.61693E-03 5216 0.141E-01 0.810E-02 DAV: 3 -0.676402526459E+03 0.74382E-04 -0.15364E-04 3872 0.285E-02 14 F= -.67640253E+03 E0= -.67640253E+03 d E =-.168314E-02 trial-energy change: -0.001683 1 .order -0.001717 -0.002149 -0.001285 step: 0.5377(harm= 0.5377) dis= 0.00462 next Energy= -676.403517 (dE=-0.267E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676402620932E+03 -0.20091E-04 -0.58254E-01 4224 0.144E+00 0.313E-01 DAV: 2 -0.676403413959E+03 -0.79303E-03 -0.12605E-02 5280 0.202E-01 0.132E-01 DAV: 3 -0.676403239470E+03 0.17449E-03 -0.40099E-04 5184 0.434E-02 0.712E-02 DAV: 4 -0.676403196616E+03 0.42854E-04 -0.14536E-04 3488 0.296E-02 15 F= -.67640320E+03 E0= -.67640320E+03 d E =-.235330E-02 curvature: -1.29 expect dE=-0.113E-01 dE for cont linesearch -0.472E-04 trial: gam= 0.96438 g(F)= 0.845E-02 g(S)= 0.308E-03 ort =-0.132E-02 (trialstep = 0.265E+00) search vector abs. value= 0.507E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676404470057E+03 -0.12306E-02 -0.39310E-01 4352 0.118E+00 0.185E-01 DAV: 2 -0.676405050524E+03 -0.58047E-03 -0.86636E-03 5024 0.168E-01 0.815E-02 DAV: 3 -0.676404980468E+03 0.70056E-04 -0.19191E-04 4288 0.309E-02 16 F= -.67640498E+03 E0= -.67640498E+03 d E =-.178385E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001784 1 .order -0.001798 -0.001980 -0.001615 step: 1.0583(harm= 1.4342) dis= 0.01101 next Energy= -676.408564 (dE=-0.537E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676402988843E+03 0.20617E-02 -0.35262E+00 4224 0.354E+00 0.556E-01 DAV: 2 -0.676408086801E+03 -0.50980E-02 -0.77112E-02 5024 0.502E-01 0.252E-01 DAV: 3 -0.676407443162E+03 0.64364E-03 -0.18577E-03 5536 0.922E-02 0.136E-01 DAV: 4 -0.676407286986E+03 0.15618E-03 -0.87945E-04 5216 0.685E-02 0.479E-02 DAV: 5 -0.676407299031E+03 -0.12045E-04 -0.13254E-04 3360 0.272E-02 17 F= -.67640730E+03 E0= -.67640730E+03 d E =-.410242E-02 curvature: -4.36 expect dE=-0.552E-01 dE for cont linesearch -0.597E-07 trial: gam= 1.07549 g(F)= 0.125E-01 g(S)= 0.154E-03 ort =-0.264E-04 (trialstep = 0.301E+00) search vector abs. value= 0.713E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.676408691911E+03 -0.14049E-02 -0.64366E-01 4288 0.150E+00 0.356E-01 DAV: 2 -0.676409830354E+03 -0.11384E-02 -0.16745E-02 5248 0.232E-01 0.183E-01 DAV: 3 -0.676409688716E+03 0.14164E-03 -0.41081E-04 5152 0.459E-02 0.927E-02 DAV: 4 -0.676409671226E+03 0.17490E-04 -0.19842E-04 4032 0.300E-02 18 F= -.67640967E+03 E0= -.67640967E+03 d E =-.237220E-02 trial-energy change: -0.002372 1 .order -0.002283 -0.003810 -0.000756 step: 0.3757(harm= 0.3757) dis= 0.00479 next Energy= -676.409676 (dE=-0.238E-02) reached required accuracy - stopping structural energy minimisation