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 67 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 67 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: 132.882274695867 DAV: 1 0.465579835864E+04 0.46558E+04 -0.22723E+05 16880 0.133E+03 DAV: 2 0.302500637567E+03 -0.43533E+04 -0.41102E+04 16880 0.334E+02 DAV: 3 -0.148673791703E+03 -0.45117E+03 -0.38781E+03 17704 0.141E+02 DAV: 4 -0.177437964518E+03 -0.28764E+02 -0.27811E+02 18768 0.343E+01 DAV: 5 -0.178119886489E+03 -0.68192E+00 -0.68067E+00 17904 0.445E+00 0.675E+01 Total vdW correction in eV: 126.588309728062 RMM: 6 -0.197792209038E+03 -0.19672E+02 -0.57615E+02 18090 0.670E+01 0.980E+01 Total vdW correction in eV: 127.488320800068 RMM: 7 -0.196251349199E+03 0.15409E+01 -0.16378E+02 17945 0.297E+01 0.101E+02 Total vdW correction in eV: 127.965808872813 RMM: 8 -0.160030438930E+03 0.36221E+02 -0.58460E+01 18008 0.200E+01 0.770E+01 Total vdW correction in eV: 127.976774897474 RMM: 9 -0.153096821254E+03 0.69336E+01 -0.24769E+01 18098 0.123E+01 0.664E+01 Total vdW correction in eV: 127.801591965404 RMM: 10 -0.178844669752E+03 -0.25748E+02 -0.49224E+01 17766 0.166E+01 0.103E+02 Total vdW correction in eV: 127.516819332532 RMM: 11 -0.147136216215E+03 0.31708E+02 -0.37737E+01 17818 0.154E+01 0.631E+01 Total vdW correction in eV: 127.462475467843 RMM: 12 -0.137818489630E+03 0.93177E+01 -0.15287E+01 17546 0.935E+00 0.423E+01 Total vdW correction in eV: 127.456483837716 RMM: 13 -0.135458209044E+03 0.23603E+01 -0.72121E+00 17564 0.674E+00 0.400E+01 Total vdW correction in eV: 127.457230580474 RMM: 14 -0.132507649232E+03 0.29506E+01 -0.48417E+00 17566 0.560E+00 0.268E+01 Total vdW correction in eV: 127.451588862719 RMM: 15 -0.131849615244E+03 0.65803E+00 -0.19380E+00 17528 0.340E+00 0.208E+01 Total vdW correction in eV: 127.438774876748 RMM: 16 -0.131595369790E+03 0.25425E+00 -0.11020E+00 17527 0.261E+00 0.151E+01 Total vdW correction in eV: 127.432547624062 RMM: 17 -0.131238639384E+03 0.35673E+00 -0.53421E-01 17536 0.183E+00 0.866E+00 Total vdW correction in eV: 127.420550839446 RMM: 18 -0.131940456418E+03 -0.70182E+00 -0.62162E-01 17543 0.186E+00 0.145E+01 Total vdW correction in eV: 127.395251585913 RMM: 19 -0.132234685545E+03 -0.29423E+00 -0.73226E-01 17436 0.202E+00 0.108E+01 Total vdW correction in eV: 127.383858505760 RMM: 20 -0.132695389099E+03 -0.46070E+00 -0.66349E-01 17501 0.196E+00 0.136E+01 Total vdW correction in eV: 127.368047523303 RMM: 21 -0.132668698109E+03 0.26691E-01 -0.50445E-01 17412 0.170E+00 0.991E+00 Total vdW correction in eV: 127.355630548765 RMM: 22 -0.132799267768E+03 -0.13057E+00 -0.44914E-01 17598 0.163E+00 0.103E+01 Total vdW correction in eV: 127.336705185561 RMM: 23 -0.132795539416E+03 0.37284E-02 -0.24902E-01 17502 0.120E+00 0.933E+00 Total vdW correction in eV: 127.329325124816 RMM: 24 -0.132620235724E+03 0.17530E+00 -0.17063E-01 17637 0.105E+00 0.534E+00 Total vdW correction in eV: 127.327780603118 RMM: 25 -0.132634908809E+03 -0.14673E-01 -0.52263E-02 17793 0.546E-01 0.536E+00 Total vdW correction in eV: 127.330825287039 RMM: 26 -0.132615173393E+03 0.19735E-01 -0.15571E-02 17711 0.308E-01 0.419E+00 Total vdW correction in eV: 127.331090154651 RMM: 27 -0.132610805319E+03 0.43681E-02 -0.76759E-03 17833 0.213E-01 0.379E+00 Total vdW correction in eV: 127.329621544259 RMM: 28 -0.132639815311E+03 -0.29010E-01 -0.28150E-02 17532 0.393E-01 0.392E+00 Total vdW correction in eV: 127.330420720664 RMM: 29 -0.132632007362E+03 0.78079E-02 -0.22041E-02 17651 0.371E-01 0.336E+00 Total vdW correction in eV: 127.334942200284 RMM: 30 -0.132640429771E+03 -0.84224E-02 -0.29283E-02 17433 0.407E-01 0.394E+00 Total vdW correction in eV: 127.344697050364 RMM: 31 -0.132606192833E+03 0.34237E-01 -0.29275E-02 17315 0.407E-01 0.208E+00 Total vdW correction in eV: 127.348610357445 RMM: 32 -0.132605509170E+03 0.68366E-03 -0.11173E-02 17488 0.252E-01 0.209E+00 Total vdW correction in eV: 127.353963121490 RMM: 33 -0.132599246124E+03 0.62630E-02 -0.71660E-03 17474 0.205E-01 0.139E+00 Total vdW correction in eV: 127.355228249178 RMM: 34 -0.132598522554E+03 0.72357E-03 -0.43438E-03 17684 0.162E-01 0.127E+00 Total vdW correction in eV: 127.359285588914 RMM: 35 -0.132601081188E+03 -0.25586E-02 -0.67000E-03 17386 0.192E-01 0.152E+00 Total vdW correction in eV: 127.362330621565 RMM: 36 -0.132597957214E+03 0.31240E-02 -0.46299E-03 17459 0.168E-01 0.116E+00 Total vdW correction in eV: 127.364131362197 RMM: 37 -0.132597960362E+03 -0.31473E-05 -0.21734E-03 17552 0.110E-01 0.118E+00 Total vdW correction in eV: 127.369496356731 RMM: 38 -0.132597332282E+03 0.62808E-03 -0.37926E-03 17255 0.143E-01 0.832E-01 Total vdW correction in eV: 127.370620292833 RMM: 39 -0.132596413627E+03 0.91865E-03 -0.17466E-03 17718 0.101E-01 0.691E-01 Total vdW correction in eV: 127.371494503660 RMM: 40 -0.132596316398E+03 0.97229E-04 -0.13836E-03 17398 0.870E-02 0.330E-01 Total vdW correction in eV: 127.371380478696 RMM: 41 -0.132595887552E+03 0.42885E-03 -0.38498E-04 17636 0.467E-02 0.294E-01 Total vdW correction in eV: 127.371186635867 RMM: 42 -0.132595926953E+03 -0.39401E-04 -0.27840E-04 17399 0.381E-02 0.308E-01 Total vdW correction in eV: 127.371068784255 RMM: 43 -0.132595998390E+03 -0.71437E-04 -0.16856E-04 17774 0.322E-02 0.232E-01 Total vdW correction in eV: 127.370439051714 RMM: 44 -0.132596875945E+03 -0.87756E-03 -0.19073E-04 17462 0.318E-02 0.224E-01 Total vdW correction in eV: 127.370030606692 RMM: 45 -0.132597204421E+03 -0.32848E-03 -0.11964E-04 17820 0.274E-02 0.117E-01 Total vdW correction in eV: 127.369538607064 RMM: 46 -0.132597679485E+03 -0.47506E-03 -0.38567E-05 17774 0.141E-02 0.134E-01 Total vdW correction in eV: 127.369143846439 RMM: 47 -0.132598025375E+03 -0.34589E-03 -0.24448E-05 17820 0.120E-02 0.807E-02 Total vdW correction in eV: 127.368938587854 RMM: 48 -0.132598188407E+03 -0.16303E-03 -0.10534E-05 17986 0.756E-03 0.669E-02 Total vdW correction in eV: 127.368464343547 RMM: 49 -0.132598514599E+03 -0.32619E-03 -0.11184E-05 17541 0.721E-03 0.301E-02 Total vdW correction in eV: 127.368374589787 RMM: 50 -0.132598574220E+03 -0.59621E-04 -0.29779E-06 18029 0.416E-03 0.236E-02 Total vdW correction in eV: 127.368157631274 RMM: 51 -0.132598729651E+03 -0.15543E-03 -0.34809E-06 17582 0.396E-03 0.297E-02 Total vdW correction in eV: 127.367991990533 RMM: 52 -0.132598820915E+03 -0.91264E-04 -0.21800E-06 17676 0.340E-03 0.171E-02 Total vdW correction in eV: 127.367669337756 RMM: 53 -0.132598973491E+03 -0.15258E-03 -0.38437E-06 17476 0.395E-03 0.240E-02 Total vdW correction in eV: 127.367028016210 RMM: 54 -0.132599221094E+03 -0.24760E-03 -0.72171E-06 17389 0.427E-03 0.132E-02 Total vdW correction in eV: 127.366879604834 RMM: 55 -0.132599271206E+03 -0.50112E-04 -0.12145E-06 17695 0.228E-03 0.158E-02 Total vdW correction in eV: 127.366688132464 RMM: 56 -0.132599331569E+03 -0.60363E-04 -0.14321E-06 17615 0.250E-03 0.127E-02 Total vdW correction in eV: 127.366606937845 RMM: 57 -0.132599356530E+03 -0.24961E-04 -0.51795E-07 15142 0.163E-03 0.970E-03 Total vdW correction in eV: 127.366345424624 RMM: 58 -0.132599431139E+03 -0.74609E-04 -0.16200E-06 15907 0.183E-03 0.100E-02 Total vdW correction in eV: 127.366253134080 RMM: 59 -0.132599452315E+03 -0.21176E-04 -0.53331E-07 13867 0.149E-03 0.563E-03 Total vdW correction in eV: 127.366106270618 RMM: 60 -0.132599481314E+03 -0.29000E-04 -0.78750E-07 13112 0.115E-03 0.475E-03 Total vdW correction in eV: 127.366115640896 RMM: 61 -0.132599480904E+03 0.41074E-06 -0.18652E-07 11302 0.111E-03 0.547E-03 Total vdW correction in eV: 127.366077192745 RMM: 62 -0.132599490729E+03 -0.98255E-05 -0.37109E-07 11760 0.932E-04 0.254E-03 Total vdW correction in eV: 127.366071507964 RMM: 63 -0.132599493108E+03 -0.23792E-05 -0.15872E-07 11042 0.752E-04 0.349E-03 Total vdW correction in eV: 127.366070546503 RMM: 64 -0.132599493327E+03 -0.21908E-06 -0.35239E-07 11688 0.803E-04 0.145E-03 Total vdW correction in eV: 127.366085077990 RMM: 65 -0.132599492607E+03 0.72023E-06 -0.90366E-08 11031 0.506E-04 0.246E-03 Total vdW correction in eV: 127.366101539953 RMM: 66 -0.132599493360E+03 -0.75306E-06 -0.47073E-08 10741 0.519E-04 0.154E-03 Total vdW correction in eV: 127.366110365314 RMM: 67 -0.132599492942E+03 0.41808E-06 -0.33196E-08 10618 0.330E-04 0.118E-03 Total vdW correction in eV: 127.366125686715 RMM: 68 -0.132599492983E+03 -0.40745E-07 -0.27015E-08 10442 0.292E-04 Total vdW correction in eV: 127.366204252603 Total vdW correction in eV: 127.366165870222 1 F= -.13259949E+03 E0= -.13063998E+03 d E =-.391903E+01 mag= 40.2532 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 67 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 67 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: 133.593392122758 DAV: 1 0.462870696233E+04 0.46287E+04 -0.22623E+05 16880 0.133E+03 DAV: 2 0.295070340875E+03 -0.43336E+04 -0.40949E+04 16880 0.333E+02 DAV: 3 -0.152721070082E+03 -0.44779E+03 -0.38573E+03 17680 0.139E+02 DAV: 4 -0.177834190290E+03 -0.25113E+02 -0.24685E+02 18168 0.330E+01 DAV: 5 -0.178296211740E+03 -0.46202E+00 -0.46164E+00 20104 0.375E+00 0.670E+01 Total vdW correction in eV: 127.279065173912 RMM: 6 -0.198126818581E+03 -0.19831E+02 -0.56789E+02 18049 0.662E+01 0.981E+01 Total vdW correction in eV: 128.124346356536 RMM: 7 -0.198798502167E+03 -0.67168E+00 -0.16644E+02 17975 0.294E+01 0.993E+01 Total vdW correction in eV: 128.661721585484 RMM: 8 -0.134908742113E+03 0.63890E+02 -0.53045E+01 17699 0.188E+01 0.349E+01 Total vdW correction in eV: 128.369689236407 RMM: 9 -0.139600929580E+03 -0.46922E+01 -0.10376E+01 17456 0.776E+00 0.502E+01 Total vdW correction in eV: 128.248559220853 RMM: 10 -0.131860072140E+03 0.77409E+01 -0.34018E+00 18060 0.483E+00 0.162E+01 Total vdW correction in eV: 128.235525171575 RMM: 11 -0.131812016705E+03 0.48055E-01 -0.41435E-01 18054 0.155E+00 0.136E+01 Total vdW correction in eV: 128.177584362943 RMM: 12 -0.132686393932E+03 -0.87438E+00 -0.55298E-01 17846 0.172E+00 0.204E+01 Total vdW correction in eV: 128.041443259600 RMM: 13 -0.132666753700E+03 0.19640E-01 -0.77550E-01 17601 0.211E+00 0.103E+01 Total vdW correction in eV: 127.991845369354 RMM: 14 -0.132792008209E+03 -0.12525E+00 -0.58802E-01 17711 0.186E+00 0.863E+00 Total vdW correction in eV: 127.873951134543 RMM: 15 -0.133608374344E+03 -0.81637E+00 -0.77968E-01 17388 0.199E+00 0.131E+01 Total vdW correction in eV: 127.864042770262 RMM: 16 -0.133229233166E+03 0.37914E+00 -0.32301E-01 17640 0.143E+00 0.383E+00 Total vdW correction in eV: 127.870416439761 RMM: 17 -0.133288815471E+03 -0.59582E-01 -0.11030E-01 17663 0.786E-01 0.484E+00 Total vdW correction in eV: 127.908616332252 RMM: 18 -0.133288166240E+03 0.64923E-03 -0.64580E-02 17523 0.633E-01 0.326E+00 Total vdW correction in eV: 127.916576228819 RMM: 19 -0.133288888776E+03 -0.72254E-03 -0.36241E-02 17852 0.474E-01 0.297E+00 Total vdW correction in eV: 127.939656157796 RMM: 20 -0.133338717174E+03 -0.49828E-01 -0.47616E-02 17522 0.517E-01 0.442E+00 Total vdW correction in eV: 127.964600743094 RMM: 21 -0.133301451689E+03 0.37265E-01 -0.43203E-02 17322 0.519E-01 0.212E+00 Total vdW correction in eV: 127.980399431003 RMM: 22 -0.133308191851E+03 -0.67402E-02 -0.29524E-02 17524 0.412E-01 0.264E+00 Total vdW correction in eV: 128.009103689026 RMM: 23 -0.133296744738E+03 0.11447E-01 -0.21610E-02 17396 0.366E-01 0.198E+00 Total vdW correction in eV: 128.014853156889 RMM: 24 -0.133289529307E+03 0.72154E-02 -0.76001E-03 17639 0.217E-01 0.121E+00 Total vdW correction in eV: 128.017398924247 RMM: 25 -0.133292439560E+03 -0.29103E-02 -0.45712E-03 17514 0.156E-01 0.151E+00 Total vdW correction in eV: 128.019089673217 RMM: 26 -0.133289996967E+03 0.24426E-02 -0.35876E-03 17515 0.148E-01 0.112E+00 Total vdW correction in eV: 128.020477803553 RMM: 27 -0.133289902801E+03 0.94166E-04 -0.23017E-03 17647 0.114E-01 0.113E+00 Total vdW correction in eV: 128.024486049629 RMM: 28 -0.133286847363E+03 0.30554E-02 -0.24944E-03 17354 0.117E-01 0.444E-01 Total vdW correction in eV: 128.024643645600 RMM: 29 -0.133286350533E+03 0.49683E-03 -0.57282E-04 17919 0.580E-02 0.302E-01 Total vdW correction in eV: 128.024329130330 RMM: 30 -0.133286645653E+03 -0.29512E-03 -0.33445E-04 17658 0.427E-02 0.316E-01 Total vdW correction in eV: 128.024026247778 RMM: 31 -0.133286733867E+03 -0.88214E-04 -0.16352E-04 17877 0.319E-02 0.226E-01 Total vdW correction in eV: 128.023139965445 RMM: 32 -0.133287061223E+03 -0.32736E-03 -0.16990E-04 17660 0.305E-02 0.276E-01 Total vdW correction in eV: 128.021072885699 RMM: 33 -0.133287733855E+03 -0.67263E-03 -0.18960E-04 17414 0.315E-02 0.207E-01 Total vdW correction in eV: 128.020565667196 RMM: 34 -0.133287897080E+03 -0.16322E-03 -0.73709E-05 17828 0.206E-02 0.167E-01 Total vdW correction in eV: 128.019594135618 RMM: 35 -0.133288339987E+03 -0.44291E-03 -0.79172E-05 17561 0.196E-02 0.973E-02 Total vdW correction in eV: 128.019304866394 RMM: 36 -0.133288461152E+03 -0.12117E-03 -0.28036E-05 17914 0.130E-02 0.273E-02 Total vdW correction in eV: 128.018774546334 RMM: 37 -0.133288702214E+03 -0.24106E-03 -0.13156E-05 17692 0.747E-03 0.417E-02 Total vdW correction in eV: 128.018355943400 RMM: 38 -0.133288857335E+03 -0.15512E-03 -0.89283E-06 17716 0.676E-03 0.235E-02 Total vdW correction in eV: 128.017477741283 RMM: 39 -0.133289112585E+03 -0.25525E-03 -0.11986E-05 17492 0.620E-03 0.502E-02 Total vdW correction in eV: 128.016681084942 RMM: 40 -0.133289286669E+03 -0.17408E-03 -0.90310E-06 17483 0.561E-03 0.167E-02 Total vdW correction in eV: 128.016495487384 RMM: 41 -0.133289324618E+03 -0.37948E-04 -0.19175E-06 17825 0.296E-03 0.134E-02 Total vdW correction in eV: 128.015686124081 RMM: 42 -0.133289470978E+03 -0.14636E-03 -0.76178E-06 17242 0.343E-03 0.108E-02 Total vdW correction in eV: 128.015528112440 RMM: 43 -0.133289500514E+03 -0.29536E-04 -0.12556E-06 16825 0.217E-03 0.138E-02 Total vdW correction in eV: 128.015066196799 RMM: 44 -0.133289579692E+03 -0.79178E-04 -0.46817E-06 17083 0.282E-03 0.158E-02 Total vdW correction in eV: 128.014868689423 RMM: 45 -0.133289604420E+03 -0.24728E-04 -0.17153E-06 16540 0.228E-03 0.727E-03 Total vdW correction in eV: 128.014782409854 RMM: 46 -0.133289616593E+03 -0.12173E-04 -0.85646E-07 13585 0.157E-03 0.841E-03 Total vdW correction in eV: 128.014700975542 RMM: 47 -0.133289627020E+03 -0.10427E-04 -0.88634E-07 12447 0.165E-03 0.403E-03 Total vdW correction in eV: 128.014699942855 RMM: 48 -0.133289629594E+03 -0.25742E-05 -0.25403E-07 10851 0.940E-04 0.583E-03 Total vdW correction in eV: 128.014719139771 RMM: 49 -0.133289634339E+03 -0.47442E-05 -0.69776E-07 11738 0.127E-03 0.612E-03 Total vdW correction in eV: 128.014728796742 RMM: 50 -0.133289635062E+03 -0.72390E-06 -0.12599E-07 10597 0.721E-04 0.456E-03 Total vdW correction in eV: 128.014771479667 RMM: 51 -0.133289636565E+03 -0.15030E-05 -0.42566E-07 11238 0.967E-04 0.306E-03 Total vdW correction in eV: 128.014781201439 RMM: 52 -0.133289636785E+03 -0.21979E-06 -0.79620E-08 10450 0.628E-04 0.113E-03 Total vdW correction in eV: 128.014800162374 RMM: 53 -0.133289637264E+03 -0.47835E-06 -0.85167E-08 10505 0.441E-04 0.260E-03 Total vdW correction in eV: 128.014811427532 RMM: 54 -0.133289637494E+03 -0.23015E-06 -0.33429E-08 10164 0.383E-04 0.211E-03 Total vdW correction in eV: 128.014832233471 RMM: 55 -0.133289637830E+03 -0.33615E-06 -0.39700E-08 9934 0.304E-04 0.219E-03 Total vdW correction in eV: 128.014841722565 RMM: 56 -0.133289637918E+03 -0.87952E-07 -0.29587E-08 10103 0.410E-04 Total vdW correction in eV: 128.014886442752 Total vdW correction in eV: 128.014861940698 1 F= -.13328964E+03 E0= -.13132647E+03 d E =-.392634E+01 mag= 40.6096 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 67 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 67 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: 133.589084527162 DAV: 1 0.462962114722E+04 0.46296E+04 -0.22626E+05 16880 0.133E+03 DAV: 2 0.295457747432E+03 -0.43342E+04 -0.40957E+04 16880 0.333E+02 DAV: 3 -0.152927909181E+03 -0.44839E+03 -0.38611E+03 17728 0.139E+02 DAV: 4 -0.177838108609E+03 -0.24910E+02 -0.24485E+02 18192 0.330E+01 DAV: 5 -0.178299491227E+03 -0.46138E+00 -0.46098E+00 20032 0.376E+00 0.670E+01 Total vdW correction in eV: 127.271233765463 RMM: 6 -0.198089239814E+03 -0.19790E+02 -0.56755E+02 18032 0.662E+01 0.981E+01 Total vdW correction in eV: 128.118100732279 RMM: 7 -0.198793161176E+03 -0.70392E+00 -0.16626E+02 17980 0.294E+01 0.993E+01 Total vdW correction in eV: 128.655982509418 RMM: 8 -0.134987325800E+03 0.63806E+02 -0.53042E+01 17676 0.189E+01 0.350E+01 Total vdW correction in eV: 128.380505829217 RMM: 9 -0.159351499993E+03 -0.24364E+02 -0.13272E+01 17769 0.788E+00 0.936E+01 Total vdW correction in eV: 128.383736186083 RMM: 10 -0.142015940486E+03 0.17336E+02 -0.54648E+00 17972 0.579E+00 0.613E+01 Total vdW correction in eV: 128.269817058397 RMM: 11 -0.132201701289E+03 0.98142E+01 -0.41044E+00 17762 0.489E+00 0.238E+01 Total vdW correction in eV: 128.191271690215 RMM: 12 -0.131894957388E+03 0.30674E+00 -0.25748E+00 17819 0.399E+00 0.208E+01 Total vdW correction in eV: 128.122343881564 RMM: 13 -0.132022059979E+03 -0.12710E+00 -0.88676E-01 17745 0.240E+00 0.160E+01 Total vdW correction in eV: 128.102966262074 RMM: 14 -0.131728661585E+03 0.29340E+00 -0.45267E-01 17727 0.171E+00 0.863E+00 Total vdW correction in eV: 128.058068355637 RMM: 15 -0.132926952277E+03 -0.11983E+01 -0.76812E-01 17563 0.201E+00 0.196E+01 Total vdW correction in eV: 127.996485209528 RMM: 16 -0.133115557888E+03 -0.18861E+00 -0.10853E+00 17623 0.245E+00 0.123E+01 Total vdW correction in eV: 128.000360788993 RMM: 17 -0.133166410619E+03 -0.50853E-01 -0.16508E-01 17704 0.950E-01 0.124E+01 Total vdW correction in eV: 128.010768892184 RMM: 18 -0.133310047447E+03 -0.14364E+00 -0.51626E-02 17727 0.534E-01 0.137E+01 Total vdW correction in eV: 128.017956288131 RMM: 19 -0.133355625593E+03 -0.45578E-01 -0.33765E-02 17817 0.442E-01 0.140E+01 Total vdW correction in eV: 128.031238897433 RMM: 20 -0.133509109817E+03 -0.15348E+00 -0.15551E-01 17403 0.896E-01 0.145E+01 Total vdW correction in eV: 128.049555334951 RMM: 21 -0.133269805988E+03 0.23930E+00 -0.42793E-01 17276 0.142E+00 0.107E+01 Total vdW correction in eV: 128.018254365689 RMM: 22 -0.133369447034E+03 -0.99641E-01 -0.38259E-01 17454 0.144E+00 0.112E+01 Total vdW correction in eV: 127.961286326345 RMM: 23 -0.133270194802E+03 0.99252E-01 -0.30650E-01 17570 0.133E+00 0.672E+00 Total vdW correction in eV: 127.948574961866 RMM: 24 -0.133233536043E+03 0.36659E-01 -0.93466E-02 17566 0.735E-01 0.411E+00 Total vdW correction in eV: 127.948359025536 RMM: 25 -0.133292445618E+03 -0.58910E-01 -0.84561E-02 17337 0.642E-01 0.378E+00 Total vdW correction in eV: 127.952888668821 RMM: 26 -0.133280067907E+03 0.12378E-01 -0.42002E-02 17425 0.483E-01 0.218E+00 Total vdW correction in eV: 127.958323409835 RMM: 27 -0.133292238052E+03 -0.12170E-01 -0.21169E-02 17608 0.336E-01 0.253E+00 Total vdW correction in eV: 127.976784843950 RMM: 28 -0.133293823835E+03 -0.15858E-02 -0.21392E-02 17305 0.330E-01 0.203E+00 Total vdW correction in eV: 127.981775775787 RMM: 29 -0.133289031280E+03 0.47926E-02 -0.10157E-02 17579 0.248E-01 0.157E+00 Total vdW correction in eV: 127.991481232452 RMM: 30 -0.133295138575E+03 -0.61073E-02 -0.81651E-03 17446 0.216E-01 0.205E+00 Total vdW correction in eV: 128.003965368203 RMM: 31 -0.133287913975E+03 0.72246E-02 -0.63979E-03 17329 0.202E-01 0.110E+00 Total vdW correction in eV: 128.007886442270 RMM: 32 -0.133288256991E+03 -0.34302E-03 -0.34509E-03 17607 0.140E-01 0.113E+00 Total vdW correction in eV: 128.015627451965 RMM: 33 -0.133285775795E+03 0.24812E-02 -0.29270E-03 17378 0.134E-01 0.669E-01 Total vdW correction in eV: 128.016879936437 RMM: 34 -0.133285482687E+03 0.29311E-03 -0.98648E-04 17873 0.770E-02 0.522E-01 Total vdW correction in eV: 128.019545255209 RMM: 35 -0.133286291595E+03 -0.80891E-03 -0.10849E-03 17356 0.742E-02 0.603E-01 Total vdW correction in eV: 128.020275074199 RMM: 36 -0.133286105125E+03 0.18647E-03 -0.63437E-04 17592 0.629E-02 0.455E-01 Total vdW correction in eV: 128.020467938524 RMM: 37 -0.133286626369E+03 -0.52124E-03 -0.71219E-04 17304 0.580E-02 0.390E-01 Total vdW correction in eV: 128.020371195705 RMM: 38 -0.133286566111E+03 0.60258E-04 -0.36618E-04 17602 0.469E-02 0.191E-01 Total vdW correction in eV: 128.020204770029 RMM: 39 -0.133286753344E+03 -0.18723E-03 -0.10313E-04 17856 0.235E-02 0.205E-01 Total vdW correction in eV: 128.019825834593 RMM: 40 -0.133287069050E+03 -0.31571E-03 -0.84881E-05 17603 0.212E-02 0.146E-01 Total vdW correction in eV: 128.019601372208 RMM: 41 -0.133287167950E+03 -0.98900E-04 -0.37090E-05 17863 0.147E-02 0.110E-01 Total vdW correction in eV: 128.018813174388 RMM: 42 -0.133287451558E+03 -0.28361E-03 -0.43173E-05 17607 0.142E-02 0.117E-01 Total vdW correction in eV: 128.018053419497 RMM: 43 -0.133287636877E+03 -0.18532E-03 -0.33526E-05 17636 0.130E-02 0.434E-02 Total vdW correction in eV: 128.017815607543 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 ** RMM: 44 -0.133287690983E+03 -0.54106E-04 -0.85336E-06 17978 0.661E-03 0.358E-02 Total vdW correction in eV: 128.017165162474 RMM: 45 -0.133287833800E+03 -0.14282E-03 -0.11566E-05 17480 0.606E-03 0.182E-02 Total vdW correction in eV: 128.016951411627 RMM: 46 -0.133287883362E+03 -0.49562E-04 -0.29764E-06 17698 0.346E-03 0.218E-02 Total vdW correction in eV: 128.016258891944 RMM: 47 -0.133288022200E+03 -0.13884E-03 -0.11026E-05 17378 0.467E-03 0.132E-02 Total vdW correction in eV: 128.016052936106 RMM: 48 -0.133288057810E+03 -0.35611E-04 -0.21696E-06 17650 0.262E-03 0.170E-02 Total vdW correction in eV: 128.015560639378 RMM: 49 -0.133288128906E+03 -0.71096E-04 -0.61089E-06 17135 0.334E-03 0.152E-02 Total vdW correction in eV: 128.015458054962 RMM: 50 -0.133288140850E+03 -0.11943E-04 -0.86712E-07 14694 0.169E-03 0.106E-02 Total vdW correction in eV: 128.015369220801 RMM: 51 -0.133288150120E+03 -0.92698E-05 -0.12296E-06 16668 0.212E-03 0.101E-02 Total vdW correction in eV: 128.015272386362 RMM: 52 -0.133288159987E+03 -0.98671E-05 -0.65010E-07 12240 0.151E-03 0.641E-03 Total vdW correction in eV: 128.015199986591 RMM: 53 -0.133288166718E+03 -0.67318E-05 -0.35828E-07 11047 0.110E-03 0.696E-03 Total vdW correction in eV: 128.015004534400 RMM: 54 -0.133288181181E+03 -0.14462E-04 -0.16704E-06 13126 0.176E-03 0.462E-03 Total vdW correction in eV: 128.014973970484 RMM: 55 -0.133288183389E+03 -0.22084E-05 -0.24960E-07 10855 0.922E-04 0.271E-03 Total vdW correction in eV: 128.015008261644 RMM: 56 -0.133288185878E+03 -0.24889E-05 -0.34927E-07 11181 0.918E-04 0.302E-03 Total vdW correction in eV: 128.015012755355 RMM: 57 -0.133288186601E+03 -0.72330E-06 -0.91049E-08 10574 0.665E-04 0.182E-03 Total vdW correction in eV: 128.015021067803 RMM: 58 -0.133288187979E+03 -0.13774E-05 -0.23437E-07 10684 0.621E-04 0.240E-03 Total vdW correction in eV: 128.015025537584 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 ** WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 ** RMM: 59 -0.133288188182E+03 -0.20293E-06 -0.47380E-08 10494 0.456E-04 0.108E-03 Total vdW correction in eV: 128.015040000304 RMM: 60 -0.133288188526E+03 -0.34389E-06 -0.44079E-08 10404 0.334E-04 0.218E-03 Total vdW correction in eV: 128.015029972415 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 ** RMM: 61 -0.133288188684E+03 -0.15821E-06 -0.20930E-08 10072 0.342E-04 0.840E-04 Total vdW correction in eV: 128.015060965274 RMM: 62 -0.133288188905E+03 -0.22100E-06 -0.51137E-08 10128 0.302E-04 0.102E-03 Total vdW correction in eV: 128.015074681318 RMM: 63 -0.133288189017E+03 -0.11225E-06 -0.19950E-08 9791 0.240E-04 0.724E-04 Total vdW correction in eV: 128.015083739407 RMM: 64 -0.133288189195E+03 -0.17791E-06 -0.32570E-08 9338 0.267E-04 0.521E-04 Total vdW correction in eV: 128.015087019359 RMM: 65 -0.133288189235E+03 -0.39552E-07 -0.37667E-09 7029 0.132E-04 Total vdW correction in eV: 128.015101609222 Total vdW correction in eV: 128.015103700841 1 F= -.13328819E+03 E0= -.13132501E+03 d E =-.392635E+01 mag= 40.6100