running on 16 total cores distrk: each k-point on 16 cores, 1 groups distr: one band on 8 cores, 2 groups using from now: INCAR vasp.5.3.5 31Mar14 (build Oct 06 2014 10:04:39) complex POSCAR found type information on POSCAR Ni O H POSCAR found : 3 types and 19 ions scaLAPACK will be used ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have switched on vdW-DFT. | | This routine was written and supplied by Jiri Klimes. | | We recommed that you carefully read and cite the following | | publication | | J. Klimes, D.R. Bowler, A. Michelides | | J. Phys.: Cond Matt. 22 022201 (2010) | | J. Klimes, D.R. Bowler, A. Michelides | | Phys. Rev. B. 83, 195131 (2011) | | and references therein. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR found type information on POSCAR Ni O H POSCAR found : 3 types and 19 ions POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) Total vdW correction in eV: 34.2168608780346 DAV: 1 0.121775072771E+04 0.12178E+04 -0.59086E+04 4400 0.133E+03 DAV: 2 0.862006922285E+02 -0.11316E+04 -0.10727E+04 4400 0.334E+02 DAV: 3 -0.441792058389E+02 -0.13038E+03 -0.11465E+03 5202 0.139E+02 DAV: 4 -0.533891362970E+02 -0.92099E+01 -0.90193E+01 4760 0.349E+01 DAV: 5 -0.535887874198E+02 -0.19965E+00 -0.19951E+00 4788 0.488E+00 0.363E+01 Total vdW correction in eV: 32.6821221766052 RMM: 6 -0.590548254515E+02 -0.54660E+01 -0.15714E+02 4803 0.676E+01 0.501E+01 Total vdW correction in eV: 32.9362998835274 RMM: 7 -0.591080961850E+02 -0.53271E-01 -0.41913E+01 4670 0.306E+01 0.587E+01 Total vdW correction in eV: 32.9995236543252 RMM: 8 -0.606648519493E+02 -0.15568E+01 -0.13348E+01 4790 0.179E+01 0.620E+01 Total vdW correction in eV: 33.0164049197628 RMM: 9 -0.504494700209E+02 0.10215E+02 -0.10604E+01 4731 0.154E+01 0.432E+01 Total vdW correction in eV: 32.9900603139608 RMM: 10 -0.487254801866E+02 0.17240E+01 -0.11509E+01 4616 0.157E+01 0.458E+01 Total vdW correction in eV: 32.9539439253287 RMM: 11 -0.428970429527E+02 0.58284E+01 -0.11018E+01 4747 0.158E+01 0.226E+01 Total vdW correction in eV: 32.9554578963517 RMM: 12 -0.467788221319E+02 -0.38818E+01 -0.41050E+00 4615 0.930E+00 0.508E+01 Total vdW correction in eV: 32.9539439173177 RMM: 13 -0.427819151105E+02 0.39969E+01 -0.47596E+00 4550 0.102E+01 0.260E+01 Total vdW correction in eV: 32.9454478636021 RMM: 14 -0.414885354737E+02 0.12934E+01 -0.17129E+00 4530 0.622E+00 0.191E+01 Total vdW correction in eV: 32.9434630619934 RMM: 15 -0.411717682050E+02 0.31677E+00 -0.99268E-01 4584 0.471E+00 0.134E+01 Total vdW correction in eV: 32.9381198366360 RMM: 16 -0.412546151981E+02 -0.82847E-01 -0.62207E-01 4608 0.367E+00 0.111E+01 Total vdW correction in eV: 32.9258167086229 RMM: 17 -0.413329930625E+02 -0.78378E-01 -0.45655E-01 4514 0.313E+00 0.679E+00 Total vdW correction in eV: 32.9216530821245 RMM: 18 -0.419057330954E+02 -0.57274E+00 -0.57550E-01 4549 0.342E+00 0.121E+01 Total vdW correction in eV: 32.9182270215273 RMM: 19 -0.417540298316E+02 0.15170E+00 -0.35301E-01 4543 0.280E+00 0.679E+00 Total vdW correction in eV: 32.9190407201512 RMM: 20 -0.418717166545E+02 -0.11769E+00 -0.10957E-01 4624 0.144E+00 0.821E+00 Total vdW correction in eV: 32.9198322625396 RMM: 21 -0.418728136084E+02 -0.10970E-02 -0.38655E-02 4610 0.937E-01 0.824E+00 Total vdW correction in eV: 32.9200197039386 RMM: 22 -0.418858946210E+02 -0.13081E-01 -0.39166E-02 4581 0.878E-01 0.751E+00 Total vdW correction in eV: 32.9198595375271 RMM: 23 -0.418748868060E+02 0.11008E-01 -0.90496E-02 4511 0.137E+00 0.621E+00 Total vdW correction in eV: 32.9175029321478 RMM: 24 -0.418517193156E+02 0.23167E-01 -0.16849E-01 4478 0.183E+00 0.460E+00 Total vdW correction in eV: 32.9149877937793 RMM: 25 -0.418149837502E+02 0.36736E-01 -0.84703E-02 4558 0.140E+00 0.338E+00 Total vdW correction in eV: 32.9132245710946 RMM: 26 -0.418302715246E+02 -0.15288E-01 -0.12388E-02 4586 0.518E-01 0.295E+00 Total vdW correction in eV: 32.9136350022422 RMM: 27 -0.418292935435E+02 0.97798E-03 -0.19995E-03 4626 0.207E-01 0.271E+00 Total vdW correction in eV: 32.9131641489589 RMM: 28 -0.418389314721E+02 -0.96379E-02 -0.15785E-02 4527 0.504E-01 0.207E+00 Total vdW correction in eV: 32.9130769626958 RMM: 29 -0.418412280686E+02 -0.22966E-02 -0.11815E-02 4610 0.496E-01 0.187E+00 Total vdW correction in eV: 32.9126159261129 RMM: 30 -0.418359137702E+02 0.53143E-02 -0.68339E-03 4568 0.401E-01 0.106E+00 Total vdW correction in eV: 32.9124697822280 RMM: 31 -0.418361380431E+02 -0.22427E-03 -0.15763E-03 4597 0.186E-01 0.106E+00 Total vdW correction in eV: 32.9131660448992 RMM: 32 -0.418368747900E+02 -0.73675E-03 -0.74737E-04 4564 0.124E-01 0.998E-01 Total vdW correction in eV: 32.9134731381150 RMM: 33 -0.418381681799E+02 -0.12934E-02 -0.63831E-04 4607 0.112E-01 0.996E-01 Total vdW correction in eV: 32.9151119083348 RMM: 34 -0.418423725612E+02 -0.42044E-02 -0.47603E-03 4468 0.287E-01 0.105E+00 Total vdW correction in eV: 32.9183066389573 RMM: 35 -0.418427372703E+02 -0.36471E-03 -0.44593E-03 4432 0.267E-01 0.784E-01 Total vdW correction in eV: 32.9191547730993 RMM: 36 -0.418421254072E+02 0.61186E-03 -0.16373E-03 4538 0.163E-01 0.694E-01 Total vdW correction in eV: 32.9191684527036 RMM: 37 -0.418418806537E+02 0.24475E-03 -0.52449E-04 4642 0.106E-01 0.622E-01 Total vdW correction in eV: 32.9190232097685 RMM: 38 -0.418408419207E+02 0.10387E-02 -0.14037E-03 4443 0.156E-01 0.333E-01 Total vdW correction in eV: 32.9191952551863 RMM: 39 -0.418401764561E+02 0.66546E-03 -0.53096E-04 4531 0.879E-02 0.272E-01 Total vdW correction in eV: 32.9191656844592 RMM: 40 -0.418397810216E+02 0.39543E-03 -0.93948E-05 4539 0.389E-02 0.225E-01 Total vdW correction in eV: 32.9189362740902 RMM: 41 -0.418396806074E+02 0.10041E-03 -0.17174E-04 4473 0.508E-02 0.123E-01 Total vdW correction in eV: 32.9188019074852 RMM: 42 -0.418397549914E+02 -0.74384E-04 -0.31970E-05 4611 0.214E-02 0.783E-02 Total vdW correction in eV: 32.9184716771653 RMM: 43 -0.418399520345E+02 -0.19704E-03 -0.36095E-05 4567 0.196E-02 0.382E-02 Total vdW correction in eV: 32.9182644669146 RMM: 44 -0.418400881417E+02 -0.13611E-03 -0.12667E-05 4610 0.106E-02 0.322E-02 Total vdW correction in eV: 32.9180515044187 RMM: 45 -0.418401834890E+02 -0.95347E-04 -0.10583E-05 4600 0.102E-02 0.152E-02 Total vdW correction in eV: 32.9179834478835 RMM: 46 -0.418402074564E+02 -0.23967E-04 -0.19776E-06 4661 0.458E-03 0.133E-02 Total vdW correction in eV: 32.9179090160000 RMM: 47 -0.418402293211E+02 -0.21865E-04 -0.16208E-06 4480 0.418E-03 0.108E-02 Total vdW correction in eV: 32.9178466974273 RMM: 48 -0.418402382874E+02 -0.89663E-05 -0.93896E-07 4048 0.311E-03 0.600E-03 Total vdW correction in eV: 32.9178289451757 RMM: 49 -0.418402414604E+02 -0.31730E-05 -0.27497E-07 3167 0.169E-03 0.369E-03 Total vdW correction in eV: 32.9178256276532 RMM: 50 -0.418402434983E+02 -0.20379E-05 -0.18171E-07 2992 0.119E-03 0.200E-03 Total vdW correction in eV: 32.9178308005431 RMM: 51 -0.418402439508E+02 -0.45251E-06 -0.84035E-08 2972 0.896E-04 0.104E-03 Total vdW correction in eV: 32.9178348034414 RMM: 52 -0.418402441828E+02 -0.23195E-06 -0.38941E-08 2880 0.578E-04 0.627E-04 Total vdW correction in eV: 32.9178368484842 RMM: 53 -0.418402443925E+02 -0.20967E-06 -0.17462E-08 2533 0.333E-04 0.355E-04 Total vdW correction in eV: 32.9178409679638 RMM: 54 -0.418402445801E+02 -0.18761E-06 -0.15542E-08 2048 0.268E-04 0.314E-04 Total vdW correction in eV: 32.9178459363862 RMM: 55 -0.418402447042E+02 -0.12408E-06 -0.11752E-08 1867 0.241E-04 0.278E-04 Total vdW correction in eV: 32.9178481090019 RMM: 56 -0.418402447671E+02 -0.62962E-07 -0.51122E-09 1592 0.223E-04 Total vdW correction in eV: 32.9178452175776 Total vdW correction in eV: 32.9178493101964 1 F= -.41840245E+02 E0= -.41358132E+02 d E =-.964226E+00 mag= 10.9042 running on 16 total cores distrk: each k-point on 16 cores, 1 groups distr: one band on 8 cores, 2 groups using from now: INCAR vasp.5.3.5 31Mar14 (build Oct 06 2014 10:04:39) complex POSCAR found type information on POSCAR Ni O H POSCAR found : 3 types and 19 ions scaLAPACK will be used ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have switched on vdW-DFT. | | This routine was written and supplied by Jiri Klimes. | | We recommed that you carefully read and cite the following | | publication | | J. Klimes, D.R. Bowler, A. Michelides | | J. Phys.: Cond Matt. 22 022201 (2010) | | J. Klimes, D.R. Bowler, A. Michelides | | Phys. Rev. B. 83, 195131 (2011) | | and references therein. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR found type information on POSCAR Ni O H POSCAR found : 3 types and 19 ions POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) Total vdW correction in eV: 34.9010249903100 DAV: 1 0.119919107688E+04 0.11992E+04 -0.58440E+04 4400 0.132E+03 DAV: 2 0.807285877230E+02 -0.11185E+04 -0.10610E+04 4400 0.330E+02 DAV: 3 -0.469613354337E+02 -0.12769E+03 -0.11513E+03 5474 0.137E+02 DAV: 4 -0.536397562158E+02 -0.66784E+01 -0.66095E+01 4770 0.302E+01 DAV: 5 -0.537820362957E+02 -0.14228E+00 -0.14219E+00 5566 0.383E+00 0.354E+01 Total vdW correction in eV: 33.3475407326676 RMM: 6 -0.575144373088E+02 -0.37324E+01 -0.14868E+02 4740 0.646E+01 0.494E+01 Total vdW correction in eV: 33.5639443481684 RMM: 7 -0.606143829018E+02 -0.30999E+01 -0.45668E+01 4715 0.295E+01 0.517E+01 Total vdW correction in eV: 33.6890866835135 RMM: 8 -0.424062536953E+02 0.18208E+02 -0.14808E+01 4610 0.190E+01 0.180E+01 Total vdW correction in eV: 33.6154334335712 RMM: 9 -0.433982171632E+02 -0.99196E+00 -0.23682E+00 4530 0.729E+00 0.238E+01 Total vdW correction in eV: 33.6021004965898 RMM: 10 -0.419869453779E+02 0.14113E+01 -0.57560E-01 4713 0.370E+00 0.729E+00 Total vdW correction in eV: 33.5925283806948 RMM: 11 -0.423040210642E+02 -0.31708E+00 -0.23516E-01 4707 0.217E+00 0.117E+01 Total vdW correction in eV: 33.5756691918726 RMM: 12 -0.425724858721E+02 -0.26846E+00 -0.23022E-01 4650 0.214E+00 0.137E+01 Total vdW correction in eV: 33.5477010038612 RMM: 13 -0.423445207165E+02 0.22797E+00 -0.40363E-01 4559 0.288E+00 0.410E+00 Total vdW correction in eV: 33.5324483330353 RMM: 14 -0.425261124223E+02 -0.18159E+00 -0.20702E-01 4598 0.210E+00 0.692E+00 Total vdW correction in eV: 33.5307789222965 RMM: 15 -0.424476011654E+02 0.78511E-01 -0.10584E-01 4573 0.162E+00 0.378E+00 Total vdW correction in eV: 33.5319871274528 RMM: 16 -0.424951727586E+02 -0.47572E-01 -0.45041E-02 4571 0.961E-01 0.392E+00 Total vdW correction in eV: 33.5367044041386 RMM: 17 -0.425149674996E+02 -0.19795E-01 -0.40471E-02 4508 0.949E-01 0.143E+00 Total vdW correction in eV: 33.5418165320941 RMM: 18 -0.425655443138E+02 -0.50577E-01 -0.30225E-02 4522 0.773E-01 0.233E+00 Total vdW correction in eV: 33.5485128434799 RMM: 19 -0.425809835422E+02 -0.15439E-01 -0.24348E-02 4513 0.714E-01 0.147E+00 Total vdW correction in eV: 33.5543320347462 RMM: 20 -0.425956140094E+02 -0.14630E-01 -0.12966E-02 4494 0.498E-01 0.164E+00 Total vdW correction in eV: 33.5608784230528 RMM: 21 -0.425944932955E+02 0.11207E-02 -0.98337E-03 4484 0.429E-01 0.681E-01 Total vdW correction in eV: 33.5623891078703 RMM: 22 -0.425958299684E+02 -0.13367E-02 -0.28430E-03 4548 0.220E-01 0.678E-01 Total vdW correction in eV: 33.5631392093851 RMM: 23 -0.425954787020E+02 0.35127E-03 -0.17814E-03 4530 0.183E-01 0.369E-01 Total vdW correction in eV: 33.5616747644182 RMM: 24 -0.425966715615E+02 -0.11929E-02 -0.20137E-03 4489 0.154E-01 0.384E-01 Total vdW correction in eV: 33.5610400632066 RMM: 25 -0.425965616667E+02 0.10989E-03 -0.72704E-04 4575 0.119E-01 0.166E-01 Total vdW correction in eV: 33.5587826017371 RMM: 26 -0.425969005299E+02 -0.33886E-03 -0.55248E-04 4493 0.783E-02 0.203E-01 Total vdW correction in eV: 33.5579866322668 RMM: 27 -0.425968625662E+02 0.37964E-04 -0.24216E-04 4594 0.698E-02 0.109E-01 Total vdW correction in eV: 33.5562252844852 RMM: 28 -0.425969126774E+02 -0.50111E-04 -0.19533E-04 4515 0.511E-02 0.122E-01 Total vdW correction in eV: 33.5556142969251 RMM: 29 -0.425968626652E+02 0.50012E-04 -0.65421E-05 4612 0.376E-02 0.381E-02 Total vdW correction in eV: 33.5545008346471 RMM: 30 -0.425968541644E+02 0.85008E-05 -0.28512E-05 4557 0.199E-02 0.567E-02 Total vdW correction in eV: 33.5540740930632 RMM: 31 -0.425968375300E+02 0.16634E-04 -0.11881E-05 4610 0.159E-02 0.241E-02 Total vdW correction in eV: 33.5529814415597 RMM: 32 -0.425968049300E+02 0.32600E-04 -0.13621E-05 4516 0.104E-02 0.926E-03 Total vdW correction in eV: 33.5525957676851 RMM: 33 -0.425967931959E+02 0.11734E-04 -0.45089E-06 4530 0.718E-03 0.222E-02 Total vdW correction in eV: 33.5523781547282 RMM: 34 -0.425967871422E+02 0.60536E-05 -0.22176E-06 4441 0.590E-03 0.149E-02 Total vdW correction in eV: 33.5520400626055 RMM: 35 -0.425967818026E+02 0.53396E-05 -0.25258E-06 4084 0.475E-03 0.933E-03 Total vdW correction in eV: 33.5519739853069 RMM: 36 -0.425967809684E+02 0.83423E-06 -0.43262E-07 3379 0.290E-03 0.405E-03 Total vdW correction in eV: 33.5518608199976 RMM: 37 -0.425967801061E+02 0.86234E-06 -0.53312E-07 3078 0.242E-03 0.478E-03 Total vdW correction in eV: 33.5518218326999 RMM: 38 -0.425967794096E+02 0.69645E-06 -0.34002E-07 2979 0.187E-03 0.308E-03 Total vdW correction in eV: 33.5518149509369 RMM: 39 -0.425967792730E+02 0.13666E-06 -0.62649E-08 2714 0.117E-03 0.313E-03 Total vdW correction in eV: 33.5518054341952 RMM: 40 -0.425967791063E+02 0.16666E-06 -0.15729E-07 2837 0.159E-03 0.280E-03 Total vdW correction in eV: 33.5518105315171 RMM: 41 -0.425967790817E+02 0.24553E-07 -0.12388E-07 2794 0.121E-03 Total vdW correction in eV: 33.5518625369901 Total vdW correction in eV: 33.5518213695839 1 F= -.42596779E+02 E0= -.42118661E+02 d E =-.956235E+00 mag= 11.3982 running on 16 total cores distrk: each k-point on 16 cores, 1 groups distr: one band on 8 cores, 2 groups using from now: INCAR vasp.5.3.5 31Mar14 (build Oct 06 2014 10:04:39) complex POSCAR found type information on POSCAR Ni O H POSCAR found : 3 types and 19 ions scaLAPACK will be used ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have switched on vdW-DFT. | | This routine was written and supplied by Jiri Klimes. | | We recommed that you carefully read and cite the following | | publication | | J. Klimes, D.R. Bowler, A. Michelides | | J. Phys.: Cond Matt. 22 022201 (2010) | | J. Klimes, D.R. Bowler, A. Michelides | | Phys. Rev. B. 83, 195131 (2011) | | and references therein. | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: At the moment your POTCAR file does not contain real space | | projectors, and has to be modified, BUT if you | | want to do an extremely accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You enforced a specific xc-type in the INCAR file, | | a different type was found on the POTCAR file | | I HOPE YOU KNOW, WHAT YOU ARE DOING | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew POSCAR found type information on POSCAR Ni O H POSCAR found : 3 types and 19 ions POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... WAVECAR not read entering main loop N E dE d eps ncg rms rms(c) Total vdW correction in eV: 34.8994956002775 DAV: 1 0.119958303695E+04 0.11996E+04 -0.58449E+04 4400 0.132E+03 DAV: 2 0.807662854561E+02 -0.11188E+04 -0.10612E+04 4408 0.330E+02 DAV: 3 -0.471574440596E+02 -0.12792E+03 -0.11520E+03 5496 0.137E+02 DAV: 4 -0.536509326309E+02 -0.64935E+01 -0.64198E+01 4744 0.300E+01 DAV: 5 -0.537842253744E+02 -0.13329E+00 -0.13319E+00 5636 0.376E+00 0.354E+01 Total vdW correction in eV: 33.3417764372091 RMM: 6 -0.574423476642E+02 -0.36581E+01 -0.14881E+02 4754 0.647E+01 0.494E+01 Total vdW correction in eV: 33.5612783028243 RMM: 7 -0.605999982068E+02 -0.31577E+01 -0.45596E+01 4724 0.296E+01 0.518E+01 Total vdW correction in eV: 33.6869033903171 RMM: 8 -0.431493484803E+02 0.17451E+02 -0.15034E+01 4628 0.195E+01 0.195E+01 Total vdW correction in eV: 33.6597260463321 RMM: 9 -0.608301696827E+02 -0.17681E+02 -0.90289E+00 4766 0.129E+01 0.589E+01 Total vdW correction in eV: 33.5938721436719 RMM: 10 -0.460237354421E+02 0.14806E+02 -0.59931E+00 4748 0.121E+01 0.319E+01 Total vdW correction in eV: 33.5667377364320 RMM: 11 -0.423938363607E+02 0.36299E+01 -0.23004E+00 4655 0.711E+00 0.143E+01 Total vdW correction in eV: 33.5307891658687 RMM: 12 -0.418766632872E+02 0.51717E+00 -0.40492E-01 4624 0.308E+00 0.112E+01 Total vdW correction in eV: 33.5388478985259 RMM: 13 -0.417878604830E+02 0.88803E-01 -0.12903E-01 4625 0.164E+00 0.751E+00 Total vdW correction in eV: 33.5458325813206 RMM: 14 -0.418335358330E+02 -0.45675E-01 -0.58251E-02 4686 0.110E+00 0.669E+00 Total vdW correction in eV: 33.5602269251606 RMM: 15 -0.419565087986E+02 -0.12297E+00 -0.10254E-01 4579 0.143E+00 0.375E+00 Total vdW correction in eV: 33.5572456083796 RMM: 16 -0.423204783221E+02 -0.36397E+00 -0.26657E-01 4560 0.225E+00 0.742E+00 Total vdW correction in eV: 33.5509580666106 RMM: 17 -0.423402432681E+02 -0.19765E-01 -0.25635E-01 4554 0.228E+00 0.356E+00 Total vdW correction in eV: 33.5514488302423 RMM: 18 -0.424510745019E+02 -0.11083E+00 -0.10987E-01 4566 0.138E+00 0.395E+00 Total vdW correction in eV: 33.5508162827655 RMM: 19 -0.424300064087E+02 0.21068E-01 -0.43776E-02 4648 0.989E-01 0.224E+00 Total vdW correction in eV: 33.5478938031425 RMM: 20 -0.424543024358E+02 -0.24296E-01 -0.90511E-03 4561 0.437E-01 0.151E+00 Total vdW correction in eV: 33.5477486439122 RMM: 21 -0.424629093520E+02 -0.86069E-02 -0.90026E-03 4618 0.441E-01 0.138E+00 Total vdW correction in eV: 33.5499230901988 RMM: 22 -0.425032994160E+02 -0.40390E-01 -0.14527E-02 4521 0.469E-01 0.116E+00 Total vdW correction in eV: 33.5514884909739 RMM: 23 -0.425112931893E+02 -0.79938E-02 -0.72161E-03 4632 0.388E-01 0.124E+00 Total vdW correction in eV: 33.5554385825419 RMM: 24 -0.425198619932E+02 -0.85688E-02 -0.56679E-03 4540 0.319E-01 0.908E-01 Total vdW correction in eV: 33.5569375154680 RMM: 25 -0.425239108946E+02 -0.40489E-02 -0.59771E-03 4602 0.346E-01 0.956E-01 Total vdW correction in eV: 33.5592653769241 RMM: 26 -0.425248941678E+02 -0.98327E-03 -0.77179E-03 4511 0.340E-01 0.576E-01 Total vdW correction in eV: 33.5591655904136 RMM: 27 -0.425255785546E+02 -0.68439E-03 -0.13454E-03 4663 0.146E-01 0.669E-01 Total vdW correction in eV: 33.5589836863966 RMM: 28 -0.425252402200E+02 0.33833E-03 -0.84301E-04 4616 0.127E-01 0.500E-01 Total vdW correction in eV: 33.5579228373589 RMM: 29 -0.425252121880E+02 0.28032E-04 -0.21300E-03 4526 0.160E-01 0.366E-01 Total vdW correction in eV: 33.5575140351775 RMM: 30 -0.425250075180E+02 0.20467E-03 -0.63343E-04 4656 0.109E-01 0.252E-01 Total vdW correction in eV: 33.5565200734581 RMM: 31 -0.425250288528E+02 -0.21335E-04 -0.32558E-04 4546 0.649E-02 0.205E-01 Total vdW correction in eV: 33.5561949425693 RMM: 32 -0.425250201572E+02 0.86956E-05 -0.14863E-04 4677 0.534E-02 0.139E-01 Total vdW correction in eV: 33.5552365897977 RMM: 33 -0.425253831598E+02 -0.36300E-03 -0.37441E-04 4488 0.509E-02 0.735E-02 Total vdW correction in eV: 33.5549600944024 RMM: 34 -0.425255008815E+02 -0.11772E-03 -0.70410E-05 4669 0.319E-02 0.693E-02 Total vdW correction in eV: 33.5541063122365 RMM: 35 -0.425257429394E+02 -0.24206E-03 -0.11249E-04 4513 0.254E-02 0.256E-02 Total vdW correction in eV: 33.5530576644232 RMM: 36 -0.425258953728E+02 -0.15243E-03 -0.90186E-05 4520 0.204E-02 0.463E-02 Total vdW correction in eV: 33.5526686297992 RMM: 37 -0.425259150954E+02 -0.19723E-04 -0.19309E-05 4650 0.149E-02 0.185E-02 Total vdW correction in eV: 33.5521352578123 RMM: 38 -0.425259361691E+02 -0.21074E-04 -0.17341E-05 4592 0.121E-02 0.257E-02 Total vdW correction in eV: 33.5518896818275 RMM: 39 -0.425259407513E+02 -0.45822E-05 -0.57204E-06 4642 0.915E-03 0.634E-03 Total vdW correction in eV: 33.5516415492595 RMM: 40 -0.425259481547E+02 -0.74034E-05 -0.47933E-06 3848 0.504E-03 0.559E-03 Total vdW correction in eV: 33.5515666617430 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 55 RMM: 41 -0.425259508845E+02 -0.27298E-05 -0.15462E-06 3406 0.320E-03 0.540E-03 Total vdW correction in eV: 33.5515423026517 RMM: 42 -0.425259521511E+02 -0.12666E-05 -0.13659E-06 3345 0.320E-03 0.139E-03 Total vdW correction in eV: 33.5515227795856 RMM: 43 -0.425259522841E+02 -0.13305E-06 -0.70096E-07 3164 0.224E-03 0.146E-03 Total vdW correction in eV: 33.5515152802044 RMM: 44 -0.425259522921E+02 -0.79854E-08 -0.20270E-07 2901 0.114E-03 Total vdW correction in eV: 33.5515236784961 Total vdW correction in eV: 33.5515159402564 1 F= -.42525952E+02 E0= -.42047835E+02 d E =-.956234E+00 mag= 11.3985