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 0.479947947460E+04 0.47995E+04 -0.33166E+05 4224 0.184E+03 DAV: 2 -0.313548707168E+03 -0.51130E+04 -0.49875E+04 5184 0.392E+02 DAV: 3 -0.741774632901E+03 -0.42823E+03 -0.42642E+03 5440 0.119E+02 DAV: 4 -0.753518613962E+03 -0.11744E+02 -0.11711E+02 5920 0.178E+01 DAV: 5 -0.753965117530E+03 -0.44650E+00 -0.44630E+00 6752 0.292E+00 0.127E+02 DAV: 6 -0.677011304385E+03 0.76954E+02 -0.32274E+02 5088 0.293E+01 0.683E+01 DAV: 7 -0.677351076111E+03 -0.33977E+00 -0.20896E+01 5312 0.757E+00 0.161E+01 DAV: 8 -0.677261426443E+03 0.89650E-01 -0.11639E+00 5632 0.213E+00 0.377E+00 DAV: 9 -0.677296052571E+03 -0.34626E-01 -0.17328E-01 5216 0.922E-01 0.991E-01 DAV: 10 -0.677314330556E+03 -0.18278E-01 -0.41160E-02 5664 0.445E-01 0.485E-01 DAV: 11 -0.677317146367E+03 -0.28158E-02 -0.74654E-03 5440 0.199E-01 0.204E-01 DAV: 12 -0.677317857921E+03 -0.71155E-03 -0.28529E-03 4928 0.132E-01 0.815E-02 DAV: 13 -0.677317860896E+03 -0.29750E-05 -0.10196E-03 5344 0.768E-02 0.517E-02 DAV: 14 -0.677317839638E+03 0.21258E-04 -0.30333E-04 4544 0.414E-02 1 F= -.68970951E+03 E0= -.68970951E+03 d E =-.689710E+03 curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00 trial: gam= 0.00000 g(F)= 0.699E-02 g(S)= 0.928E-03 ort = 0.000E+00 (trialstep = 0.100E+01) search vector abs. value= 0.792E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677318775323E+03 -0.91443E-03 -0.15535E+00 4608 0.241E+00 0.125E+00 DAV: 2 -0.677322096340E+03 -0.33210E-02 -0.52110E-02 5376 0.400E-01 0.380E-01 DAV: 3 -0.677321051759E+03 0.10446E-02 -0.22196E-03 5376 0.102E-01 0.194E-01 DAV: 4 -0.677320781537E+03 0.27022E-03 -0.88872E-04 5216 0.734E-02 0.651E-02 DAV: 5 -0.677320776567E+03 0.49699E-05 -0.19262E-04 4224 0.307E-02 2 F= -.68970684E+03 E0= -.68970684E+03 d E =0.267204E-02 trial-energy change: 0.002672 1 .order 0.002793 -0.007920 0.013506 step: 0.3696(harm= 0.3696) dis= 0.00117 next Energy= -689.710978 (dE=-0.146E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677320680523E+03 0.10101E-03 -0.61456E-01 4608 0.152E+00 0.777E-01 DAV: 2 -0.677321939690E+03 -0.12592E-02 -0.20533E-02 5376 0.253E-01 0.231E-01 DAV: 3 -0.677321512589E+03 0.42710E-03 -0.97817E-04 5376 0.676E-02 0.111E-01 DAV: 4 -0.677321406990E+03 0.10560E-03 -0.32784E-04 4704 0.450E-02 0.403E-02 DAV: 5 -0.677321407909E+03 -0.91940E-06 -0.82009E-05 3200 0.194E-02 3 F= -.68971101E+03 E0= -.68971101E+03 d E =-.149638E-02 curvature: -0.18 expect dE=-0.829E-03 dE for cont linesearch -0.485E-06 trial: gam= 0.54831 g(F)= 0.434E-02 g(S)= 0.143E-03 ort = 0.144E-03 (trialstep = 0.874E+00) search vector abs. value= 0.703E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677326772567E+03 -0.53656E-02 -0.72703E-01 4608 0.165E+00 0.361E-01 DAV: 2 -0.677326941059E+03 -0.16849E-03 -0.15383E-02 5408 0.255E-01 0.210E-01 DAV: 3 -0.677326683134E+03 0.25793E-03 -0.12791E-03 5376 0.693E-02 0.110E-01 DAV: 4 -0.677326577229E+03 0.10591E-03 -0.37246E-04 5088 0.402E-02 0.425E-02 DAV: 5 -0.677326549696E+03 0.27533E-04 -0.41593E-05 3328 0.270E-02 4 F= -.68971205E+03 E0= -.68971205E+03 d E =-.103638E-02 trial-energy change: -0.001036 1 .order -0.001090 -0.003990 0.001809 step: 0.6013(harm= 0.6013) dis= 0.00166 next Energy= -689.712383 (dE=-0.137E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677325592431E+03 0.98480E-03 -0.70896E-02 4608 0.514E-01 0.118E-01 DAV: 2 -0.677325589901E+03 0.25291E-05 -0.14782E-03 5376 0.814E-02 0.693E-02 DAV: 3 -0.677325566571E+03 0.23331E-04 -0.14487E-04 3680 0.236E-02 5 F= -.68971235E+03 E0= -.68971235E+03 d E =-.133656E-02 curvature: -0.46 expect dE=-0.142E-02 dE for cont linesearch -0.435E-05 trial: gam= 0.76202 g(F)= 0.299E-02 g(S)= 0.852E-04 ort =-0.257E-03 (trialstep = 0.819E+00) search vector abs. value= 0.676E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677326143106E+03 -0.55320E-03 -0.60307E-01 4608 0.148E+00 0.438E-01 DAV: 2 -0.677327175910E+03 -0.10328E-02 -0.14709E-02 5248 0.225E-01 0.183E-01 DAV: 3 -0.677326978019E+03 0.19789E-03 -0.45342E-04 5344 0.459E-02 0.101E-01 DAV: 4 -0.677326915769E+03 0.62250E-04 -0.21880E-04 4256 0.343E-02 6 F= -.68971338E+03 E0= -.68971338E+03 d E =-.103530E-02 trial-energy change: -0.001035 1 .order -0.000950 -0.002359 0.000458 step: 0.6862(harm= 0.6862) dis= 0.00199 next Energy= -689.713334 (dE=-0.988E-03) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677326863238E+03 0.11478E-03 -0.15837E-02 4608 0.241E-01 0.618E-02 DAV: 2 -0.677326888700E+03 -0.25463E-04 -0.38627E-04 4896 0.367E-02 7 F= -.68971341E+03 E0= -.68971341E+03 d E =-.106024E-02 curvature: -0.81 expect dE=-0.340E-02 dE for cont linesearch -0.108E-05 trial: gam= 1.26367 g(F)= 0.393E-02 g(S)= 0.283E-03 ort = 0.954E-04 (trialstep = 0.351E+00) search vector abs. value= 0.153E-01 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677327890183E+03 -0.10269E-02 -0.21708E-01 4608 0.875E-01 0.168E-01 DAV: 2 -0.677328300528E+03 -0.41035E-03 -0.50946E-03 4992 0.132E-01 0.822E-02 DAV: 3 -0.677328255034E+03 0.45494E-04 -0.89954E-05 3776 0.221E-02 8 F= -.68971472E+03 E0= -.68971472E+03 d E =-.131727E-02 ZBRENT: can't locate minimum, use default step trial-energy change: -0.001317 1 .order -0.001354 -0.001523 -0.001184 step: 1.4059(harm= 1.5808) dis= 0.00572 next Energy= -689.716832 (dE=-0.343E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677327074629E+03 0.12259E-02 -0.19353E+00 4224 0.261E+00 0.521E-01 DAV: 2 -0.677330466737E+03 -0.33921E-02 -0.43767E-02 5024 0.388E-01 0.273E-01 DAV: 3 -0.677330028463E+03 0.43827E-03 -0.96193E-04 5568 0.679E-02 0.155E-01 DAV: 4 -0.677329880164E+03 0.14830E-03 -0.72473E-04 5248 0.587E-02 0.375E-02 DAV: 5 -0.677329877627E+03 0.25370E-05 -0.10573E-04 3232 0.251E-02 9 F= -.68971614E+03 E0= -.68971614E+03 d E =-.273484E-02 curvature: -2.73 expect dE=-0.358E-01 dE for cont linesearch -0.495E-04 trial: gam= 3.43387 g(F)= 0.126E-01 g(S)= 0.509E-03 ort =-0.526E-03 (trialstep = 0.453E-01) search vector abs. value= 0.189E+00 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677330650394E+03 -0.77023E-03 -0.40987E-02 4608 0.380E-01 0.596E-02 DAV: 2 -0.677330723278E+03 -0.72885E-04 -0.94074E-04 4992 0.561E-02 10 F= -.68971666E+03 E0= -.68971666E+03 d E =-.514252E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000514 1 .order -0.000496 -0.000513 -0.000480 step: 0.1812(harm= 0.7042) dis= 0.00256 next Energy= -689.720129 (dE=-0.399E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677332551163E+03 -0.19008E-02 -0.36570E-01 4352 0.114E+00 0.180E-01 DAV: 2 -0.677333091190E+03 -0.54003E-03 -0.78235E-03 5024 0.165E-01 0.974E-02 DAV: 3 -0.677333001769E+03 0.89420E-04 -0.17550E-04 3936 0.300E-02 11 F= -.68971793E+03 E0= -.68971793E+03 d E =-.178756E-02 curvature: -2.18 expect dE=-0.179E-01 dE for cont linesearch -0.877E-03 ZBRENT: increasing intervall opt : 0.4530 next Energy= -689.719797 (dE=-0.365E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677334532223E+03 -0.14410E-02 -0.14506E+00 4224 0.226E+00 0.348E-01 DAV: 2 -0.677336739596E+03 -0.22074E-02 -0.30928E-02 5024 0.328E-01 0.179E-01 DAV: 3 -0.677336458548E+03 0.28105E-03 -0.76808E-04 5536 0.584E-02 0.108E-01 DAV: 4 -0.677336348739E+03 0.10981E-03 -0.47467E-04 5184 0.479E-02 0.329E-02 DAV: 5 -0.677336344708E+03 0.40313E-05 -0.67548E-05 2976 0.216E-02 12 F= -.68971921E+03 E0= -.68971921E+03 d E =-.306985E-02 curvature: -4.64 expect dE=-0.251E-01 dE for cont linesearch -0.658E-04 ZBRENT: extrapolating opt : 0.5158 next Energy= -689.719263 (dE=-0.312E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677336795379E+03 -0.44664E-03 -0.78647E-02 4608 0.527E-01 0.826E-02 DAV: 2 -0.677336930514E+03 -0.13513E-03 -0.17696E-03 5024 0.772E-02 0.401E-02 DAV: 3 -0.677336914637E+03 0.15877E-04 -0.28869E-05 2976 0.130E-02 13 F= -.68971930E+03 E0= -.68971930E+03 d E =-.315387E-02 curvature: -3.63 expect dE=-0.201E-01 dE for cont linesearch -0.217E-04 trial: gam= 0.09753 g(F)= 0.524E-02 g(S)= 0.294E-03 ort = 0.106E-02 (trialstep = 0.139E+00) search vector abs. value= 0.754E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677338336830E+03 -0.14063E-02 -0.20990E-02 4608 0.270E-01 0.116E-01 DAV: 2 -0.677338364019E+03 -0.27189E-04 -0.55924E-04 5184 0.429E-02 14 F= -.68971998E+03 E0= -.68971998E+03 d E =-.686686E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000687 1 .order -0.000691 -0.000785 -0.000596 step: 0.5576(harm= 0.5784) dis= 0.00232 next Energy= -689.720925 (dE=-0.163E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677341278836E+03 -0.29420E-02 -0.18831E-01 4416 0.807E-01 0.365E-01 DAV: 2 -0.677341509400E+03 -0.23056E-03 -0.48448E-03 5376 0.127E-01 0.195E-01 DAV: 3 -0.677341419633E+03 0.89768E-04 -0.40307E-04 4896 0.434E-02 15 F= -.68972075E+03 E0= -.68972075E+03 d E =-.145453E-02 curvature: -0.39 expect dE=-0.164E-02 dE for cont linesearch -0.310E-04 trial: gam= 0.91210 g(F)= 0.403E-02 g(S)= 0.211E-03 ort =-0.778E-03 (trialstep = 0.185E+00) search vector abs. value= 0.909E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677342452989E+03 -0.94359E-03 -0.33900E-02 4608 0.346E-01 0.819E-02 DAV: 2 -0.677342500242E+03 -0.47253E-04 -0.69381E-04 5312 0.492E-02 16 F= -.68972136E+03 E0= -.68972136E+03 d E =-.613361E-03 ZBRENT: can't locate minimum, use default step trial-energy change: -0.000613 1 .order -0.000601 -0.000653 -0.000550 step: 0.7399(harm= 1.1819) dis= 0.00243 next Energy= -689.722835 (dE=-0.208E-02) bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677344566751E+03 -0.21138E-02 -0.30411E-01 4288 0.104E+00 0.232E-01 DAV: 2 -0.677344978760E+03 -0.41201E-03 -0.61242E-03 5312 0.147E-01 0.118E-01 DAV: 3 -0.677344872855E+03 0.10590E-03 -0.18201E-04 4256 0.330E-02 0.655E-02 DAV: 4 -0.677344839806E+03 0.33049E-04 -0.14451E-04 4416 0.276E-02 17 F= -.68972229E+03 E0= -.68972229E+03 d E =-.154392E-02 curvature: -1.22 expect dE=-0.498E-02 dE for cont linesearch -0.222E-04 trial: gam= 0.53996 g(F)= 0.380E-02 g(S)= 0.266E-03 ort = 0.407E-03 (trialstep = 0.296E+00) search vector abs. value= 0.716E-02 bond charge predicted N E dE d eps ncg rms rms(c) DAV: 1 -0.677344696718E+03 0.17614E-03 -0.90818E-02 4480 0.570E-01 0.225E-01 DAV: 2 -0.677344830447E+03 -0.13373E-03 -0.23890E-03 5376 0.907E-02 0.120E-01 DAV: 3 -0.677344791230E+03 0.39217E-04 -0.13478E-04 3840 0.266E-02 18 F= -.68972323E+03 E0= -.68972323E+03 d E =-.934540E-03 trial-energy change: -0.000935 1 .order -0.000933 -0.001269 -0.000597 step: 0.5585(harm= 0.5585) dis= 0.00148 next Energy= -689.723492 (dE=-0.120E-02) reached required accuracy - stopping structural energy minimisation