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 39 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 39 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: 75.3375450909753 DAV: 1 0.265449831715E+04 0.26545E+04 -0.12902E+05 9600 0.133E+03 DAV: 2 0.178928287761E+03 -0.24756E+04 -0.23403E+04 9600 0.334E+02 DAV: 3 -0.866415904955E+02 -0.26557E+03 -0.22950E+03 10392 0.141E+02 DAV: 4 -0.105032669956E+03 -0.18391E+02 -0.17845E+02 10552 0.348E+01 DAV: 5 -0.105462393960E+03 -0.42972E+00 -0.42920E+00 10224 0.477E+00 0.517E+01 Total vdW correction in eV: 71.8121998725244 RMM: 6 -0.115977213160E+03 -0.10515E+02 -0.33181E+02 10316 0.672E+01 0.735E+01 Total vdW correction in eV: 72.3463478794855 RMM: 7 -0.116593226010E+03 -0.61601E+00 -0.93080E+01 10158 0.300E+01 0.802E+01 Total vdW correction in eV: 72.5680280525426 RMM: 8 -0.117687092414E+03 -0.10939E+01 -0.34766E+01 10402 0.200E+01 0.873E+01 Total vdW correction in eV: 72.5910772118932 RMM: 9 -0.896722598200E+02 0.28015E+02 -0.15899E+01 10296 0.131E+01 0.545E+01 Total vdW correction in eV: 72.5225240538904 RMM: 10 -0.991050921517E+02 -0.94328E+01 -0.26078E+01 10088 0.160E+01 0.736E+01 Total vdW correction in eV: 72.3840995492460 RMM: 11 -0.875207917454E+02 0.11584E+02 -0.23423E+01 10258 0.157E+01 0.439E+01 Total vdW correction in eV: 72.3533940155278 RMM: 12 -0.848971770945E+02 0.26236E+01 -0.10529E+01 9964 0.107E+01 0.479E+01 Total vdW correction in eV: 72.3485463865131 RMM: 13 -0.815445762214E+02 0.33526E+01 -0.63256E+00 9966 0.818E+00 0.349E+01 Total vdW correction in eV: 72.3435630461660 RMM: 14 -0.792259621131E+02 0.23186E+01 -0.37964E+00 10023 0.640E+00 0.266E+01 Total vdW correction in eV: 72.3468659513639 RMM: 15 -0.784353908319E+02 0.79057E+00 -0.17780E+00 10039 0.438E+00 0.181E+01 Total vdW correction in eV: 72.3414177205945 RMM: 16 -0.786464443570E+02 -0.21105E+00 -0.10549E+00 10001 0.329E+00 0.153E+01 Total vdW correction in eV: 72.3280365475352 RMM: 17 -0.787612697795E+02 -0.11483E+00 -0.94167E-01 9948 0.313E+00 0.123E+01 Total vdW correction in eV: 72.3061646684152 RMM: 18 -0.788853152705E+02 -0.12405E+00 -0.70755E-01 9871 0.264E+00 0.935E+00 Total vdW correction in eV: 72.3057800810724 RMM: 19 -0.791489895438E+02 -0.26367E+00 -0.41905E-01 10003 0.207E+00 0.107E+01 Total vdW correction in eV: 72.3133226053129 RMM: 20 -0.794337714266E+02 -0.28478E+00 -0.32237E-01 9900 0.177E+00 0.115E+01 Total vdW correction in eV: 72.3138845144431 RMM: 21 -0.793893663920E+02 0.44405E-01 -0.27045E-01 9879 0.165E+00 0.810E+00 Total vdW correction in eV: 72.2960042903483 RMM: 22 -0.799138274200E+02 -0.52446E+00 -0.59494E-01 9837 0.233E+00 0.124E+01 Total vdW correction in eV: 72.2850367880087 RMM: 23 -0.795870029490E+02 0.32682E+00 -0.45213E-01 9837 0.215E+00 0.544E+00 Total vdW correction in eV: 72.2760461144162 RMM: 24 -0.796336754315E+02 -0.46672E-01 -0.16840E-01 10092 0.130E+00 0.630E+00 Total vdW correction in eV: 72.2707096034889 RMM: 25 -0.795690768353E+02 0.64599E-01 -0.78326E-02 9976 0.953E-01 0.373E+00 Total vdW correction in eV: 72.2680100140818 RMM: 26 -0.795750352105E+02 -0.59584E-02 -0.20174E-02 10138 0.448E-01 0.364E+00 Total vdW correction in eV: 72.2652350302346 RMM: 27 -0.795859062255E+02 -0.10871E-01 -0.10559E-02 10085 0.316E-01 0.343E+00 Total vdW correction in eV: 72.2640847758377 RMM: 28 -0.795908076732E+02 -0.49014E-02 -0.93070E-03 10180 0.302E-01 0.323E+00 Total vdW correction in eV: 72.2625393266495 RMM: 29 -0.795882975973E+02 0.25101E-02 -0.27095E-02 9917 0.473E-01 0.224E+00 Total vdW correction in eV: 72.2626806458354 RMM: 30 -0.795843157442E+02 0.39819E-02 -0.82493E-03 10036 0.287E-01 0.197E+00 Total vdW correction in eV: 72.2646970366173 RMM: 31 -0.795791982706E+02 0.51175E-02 -0.62170E-03 9817 0.252E-01 0.155E+00 Total vdW correction in eV: 72.2659748476115 RMM: 32 -0.795795740705E+02 -0.37580E-03 -0.51390E-03 9961 0.229E-01 0.145E+00 Total vdW correction in eV: 72.2704291651341 RMM: 33 -0.795752911248E+02 0.42829E-02 -0.65583E-03 9782 0.239E-01 0.107E+00 Total vdW correction in eV: 72.2717715858421 RMM: 34 -0.795740142450E+02 0.12769E-02 -0.32719E-03 9990 0.184E-01 0.956E-01 Total vdW correction in eV: 72.2752005934343 RMM: 35 -0.795733169860E+02 0.69726E-03 -0.25736E-03 9825 0.153E-01 0.882E-01 Total vdW correction in eV: 72.2765707608114 RMM: 36 -0.795724833986E+02 0.83359E-03 -0.23271E-03 10019 0.156E-01 0.735E-01 Total vdW correction in eV: 72.2809027908784 RMM: 37 -0.795709727805E+02 0.15106E-02 -0.31038E-03 9810 0.162E-01 0.741E-01 Total vdW correction in eV: 72.2818167435003 RMM: 38 -0.795701229778E+02 0.84980E-03 -0.13797E-03 10038 0.122E-01 0.396E-01 Total vdW correction in eV: 72.2828213542617 RMM: 39 -0.795702795101E+02 -0.15653E-03 -0.77083E-04 9899 0.866E-02 0.432E-01 Total vdW correction in eV: 72.2830877993774 RMM: 40 -0.795700836138E+02 0.19590E-03 -0.33167E-04 10128 0.596E-02 0.344E-01 Total vdW correction in eV: 72.2834371767771 RMM: 41 -0.795702516056E+02 -0.16799E-03 -0.27080E-04 9909 0.477E-02 0.374E-01 Total vdW correction in eV: 72.2835948198803 RMM: 42 -0.795701976536E+02 0.53952E-04 -0.17655E-04 9948 0.422E-02 0.335E-01 Total vdW correction in eV: 72.2835720703262 RMM: 43 -0.795703147344E+02 -0.11708E-03 -0.40661E-04 9796 0.618E-02 0.308E-01 Total vdW correction in eV: 72.2834811788896 RMM: 44 -0.795703363748E+02 -0.21640E-04 -0.25675E-04 10038 0.523E-02 0.150E-01 Total vdW correction in eV: 72.2833939542133 RMM: 45 -0.795703841835E+02 -0.47809E-04 -0.67376E-05 10093 0.251E-02 0.134E-01 Total vdW correction in eV: 72.2833355556665 RMM: 46 -0.795704231013E+02 -0.38918E-04 -0.31036E-05 10235 0.181E-02 0.875E-02 Total vdW correction in eV: 72.2831352177974 RMM: 47 -0.795706135406E+02 -0.19044E-03 -0.25430E-05 9986 0.149E-02 0.888E-02 Total vdW correction in eV: 72.2829222830356 RMM: 48 -0.795707954634E+02 -0.18192E-03 -0.21617E-05 10043 0.143E-02 0.472E-02 Total vdW correction in eV: 72.2826724373276 RMM: 49 -0.795710200984E+02 -0.22463E-03 -0.13192E-05 10102 0.104E-02 0.475E-02 Total vdW correction in eV: 72.2825610321363 RMM: 50 -0.795710956215E+02 -0.75523E-04 -0.64258E-06 10251 0.813E-03 0.232E-02 Total vdW correction in eV: 72.2823959595227 RMM: 51 -0.795711794161E+02 -0.83795E-04 -0.33854E-06 10154 0.543E-03 0.316E-02 Total vdW correction in eV: 72.2822313865660 RMM: 52 -0.795712796722E+02 -0.10026E-03 -0.25938E-06 10053 0.457E-03 0.183E-02 Total vdW correction in eV: 72.2820413033669 RMM: 53 -0.795713720316E+02 -0.92359E-04 -0.29385E-06 10082 0.470E-03 0.225E-02 Total vdW correction in eV: 72.2818752555540 RMM: 54 -0.795714366630E+02 -0.64631E-04 -0.20016E-06 10121 0.412E-03 0.116E-02 Total vdW correction in eV: 72.2818071910445 RMM: 55 -0.795714607974E+02 -0.24134E-04 -0.71608E-07 9349 0.249E-03 0.136E-02 Total vdW correction in eV: 72.2817500101398 RMM: 56 -0.795714825620E+02 -0.21765E-04 -0.76492E-07 9533 0.269E-03 0.584E-03 Total vdW correction in eV: 72.2815575638822 RMM: 57 -0.795715513783E+02 -0.68816E-04 -0.12088E-06 9115 0.224E-03 0.899E-03 Total vdW correction in eV: 72.2814549884752 RMM: 58 -0.795715832542E+02 -0.31876E-04 -0.65386E-07 8522 0.213E-03 0.442E-03 Total vdW correction in eV: 72.2812161591549 RMM: 59 -0.795716449792E+02 -0.61725E-04 -0.20630E-06 8691 0.193E-03 0.371E-03 Total vdW correction in eV: 72.2811921041383 RMM: 60 -0.795716500251E+02 -0.50459E-05 -0.15147E-07 6620 0.994E-04 0.281E-03 Total vdW correction in eV: 72.2811424991810 RMM: 61 -0.795716598628E+02 -0.98377E-05 -0.30672E-07 6846 0.120E-03 0.411E-03 Total vdW correction in eV: 72.2811229062862 RMM: 62 -0.795716639228E+02 -0.40600E-05 -0.11964E-07 6378 0.931E-04 0.220E-03 Total vdW correction in eV: 72.2811078584468 RMM: 63 -0.795716675790E+02 -0.36562E-05 -0.15185E-07 6414 0.851E-04 0.360E-03 Total vdW correction in eV: 72.2810904239900 RMM: 64 -0.795716696336E+02 -0.20545E-05 -0.23836E-07 6573 0.981E-04 0.182E-03 Total vdW correction in eV: 72.2810941772654 RMM: 65 -0.795716692020E+02 0.43152E-06 -0.12158E-07 6352 0.661E-04 0.222E-03 Total vdW correction in eV: 72.2810999031108 RMM: 66 -0.795716694315E+02 -0.22948E-06 -0.38602E-08 6275 0.655E-04 0.149E-03 Total vdW correction in eV: 72.2811003222691 RMM: 67 -0.795716686367E+02 0.79482E-06 -0.34766E-08 5995 0.394E-04 0.898E-04 Total vdW correction in eV: 72.2811130857861 RMM: 68 -0.795716684127E+02 0.22395E-06 -0.28350E-08 5919 0.319E-04 0.119E-03 Total vdW correction in eV: 72.2811235577294 RMM: 69 -0.795716686891E+02 -0.27632E-06 -0.18155E-08 5739 0.297E-04 0.658E-04 Total vdW correction in eV: 72.2811315407411 RMM: 70 -0.795716692250E+02 -0.53595E-06 -0.10973E-08 5049 0.210E-04 0.477E-04 Total vdW correction in eV: 72.2811379728726 RMM: 71 -0.795716696798E+02 -0.45482E-06 -0.11504E-08 5570 0.223E-04 0.101E-03 Total vdW correction in eV: 72.2811443114318 RMM: 72 -0.795716697586E+02 -0.78820E-07 -0.54484E-09 5309 0.203E-04 Total vdW correction in eV: 72.2811591996912 Total vdW correction in eV: 72.2811479136816 1 F= -.79571670E+02 E0= -.78431698E+02 d E =-.227994E+01 mag= 22.3790 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 39 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 39 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: 76.0467265663331 DAV: 1 0.262597532826E+04 0.26260E+04 -0.12803E+05 9600 0.133E+03 DAV: 2 0.170626198395E+03 -0.24553E+04 -0.23238E+04 9600 0.332E+02 DAV: 3 -0.906033715065E+02 -0.26123E+03 -0.22699E+03 10432 0.138E+02 DAV: 4 -0.105354752674E+03 -0.14751E+02 -0.14532E+02 10368 0.325E+01 DAV: 5 -0.105636698180E+03 -0.28195E+00 -0.28173E+00 11752 0.390E+00 0.511E+01 Total vdW correction in eV: 72.5000484556358 RMM: 6 -0.115896047505E+03 -0.10259E+02 -0.32475E+02 10258 0.659E+01 0.735E+01 Total vdW correction in eV: 72.9825369715225 RMM: 7 -0.118734277826E+03 -0.28382E+01 -0.96255E+01 10191 0.294E+01 0.755E+01 Total vdW correction in eV: 73.2731907664868 RMM: 8 -0.809087133741E+02 0.37826E+02 -0.30884E+01 10046 0.189E+01 0.256E+01 Total vdW correction in eV: 73.1059167085827 RMM: 9 -0.838018611694E+02 -0.28931E+01 -0.56889E+00 9846 0.764E+00 0.379E+01 Total vdW correction in eV: 73.0547463102032 RMM: 10 -0.791657803867E+02 0.46361E+01 -0.19610E+00 10224 0.480E+00 0.908E+00 Total vdW correction in eV: 73.0418291540804 RMM: 11 -0.796016591175E+02 -0.43588E+00 -0.27342E-01 10294 0.163E+00 0.146E+01 Total vdW correction in eV: 72.9914034581090 RMM: 12 -0.800333608847E+02 -0.43170E+00 -0.50375E-01 10066 0.221E+00 0.156E+01 Total vdW correction in eV: 72.9200908907560 RMM: 13 -0.798211758918E+02 0.21218E+00 -0.58059E-01 9928 0.245E+00 0.629E+00 Total vdW correction in eV: 72.8911771934753 RMM: 14 -0.800599560260E+02 -0.23878E+00 -0.40441E-01 9994 0.200E+00 0.861E+00 Total vdW correction in eV: 72.8430345211090 RMM: 15 -0.802178313025E+02 -0.15788E+00 -0.34597E-01 9774 0.181E+00 0.544E+00 Total vdW correction in eV: 72.8429415440671 RMM: 16 -0.801798676370E+02 0.37964E-01 -0.10950E-01 9968 0.108E+00 0.258E+00 Total vdW correction in eV: 72.8733639832411 RMM: 17 -0.802753705805E+02 -0.95503E-01 -0.76157E-02 9809 0.846E-01 0.402E+00 Total vdW correction in eV: 72.8887837027345 RMM: 18 -0.802501462041E+02 0.25224E-01 -0.52289E-02 9894 0.755E-01 0.150E+00 Total vdW correction in eV: 72.9003705781926 RMM: 19 -0.802864053233E+02 -0.36259E-01 -0.34596E-02 9860 0.566E-01 0.290E+00 Total vdW correction in eV: 72.9128893872031 RMM: 20 -0.802688771343E+02 0.17528E-01 -0.23919E-02 9858 0.500E-01 0.124E+00 Total vdW correction in eV: 72.9191368255358 RMM: 21 -0.802737914026E+02 -0.49143E-02 -0.10644E-02 9998 0.321E-01 0.176E+00 Total vdW correction in eV: 72.9338969144650 RMM: 22 -0.802668523373E+02 0.69391E-02 -0.89800E-03 9724 0.293E-01 0.704E-01 Total vdW correction in eV: 72.9359993723347 RMM: 23 -0.802672137782E+02 -0.36144E-03 -0.43238E-03 10071 0.209E-01 0.813E-01 Total vdW correction in eV: 72.9386056704738 RMM: 24 -0.802658229037E+02 0.13909E-02 -0.24363E-03 9816 0.157E-01 0.475E-01 Total vdW correction in eV: 72.9383383971831 RMM: 25 -0.802656269218E+02 0.19598E-03 -0.93984E-04 10125 0.992E-02 0.448E-01 Total vdW correction in eV: 72.9360895627819 RMM: 26 -0.802655380329E+02 0.88889E-04 -0.76130E-04 9811 0.845E-02 0.446E-01 Total vdW correction in eV: 72.9354757906275 RMM: 27 -0.802650106543E+02 0.52738E-03 -0.45097E-04 10025 0.704E-02 0.231E-01 Total vdW correction in eV: 72.9339002996918 RMM: 28 -0.802646454928E+02 0.36516E-03 -0.27854E-04 9798 0.473E-02 0.206E-01 Total vdW correction in eV: 72.9335103902389 RMM: 29 -0.802645039403E+02 0.14155E-03 -0.11372E-04 10124 0.350E-02 0.807E-02 Total vdW correction in eV: 72.9327070174958 RMM: 30 -0.802645900246E+02 -0.86084E-04 -0.58510E-05 9941 0.226E-02 0.126E-01 Total vdW correction in eV: 72.9321461634808 RMM: 31 -0.802646079742E+02 -0.17950E-04 -0.37522E-05 9947 0.195E-02 0.527E-02 Total vdW correction in eV: 72.9314589013443 RMM: 32 -0.802647374670E+02 -0.12949E-03 -0.27234E-05 9780 0.132E-02 0.608E-02 Total vdW correction in eV: 72.9306992083550 RMM: 33 -0.802648583793E+02 -0.12091E-03 -0.24656E-05 9728 0.116E-02 0.180E-02 Total vdW correction in eV: 72.9304177388366 RMM: 34 -0.802649216452E+02 -0.63266E-04 -0.78945E-06 9874 0.658E-03 0.306E-02 Total vdW correction in eV: 72.9297154983836 RMM: 35 -0.802650540981E+02 -0.13245E-03 -0.23177E-05 9670 0.692E-03 0.240E-02 Total vdW correction in eV: 72.9295506981985 RMM: 36 -0.802650845386E+02 -0.30440E-04 -0.38944E-06 9998 0.425E-03 0.243E-02 Total vdW correction in eV: 72.9287923358346 RMM: 37 -0.802651805439E+02 -0.96005E-04 -0.27307E-05 9587 0.541E-03 0.918E-03 Total vdW correction in eV: 72.9286616135447 RMM: 38 -0.802651901578E+02 -0.96139E-05 -0.24237E-06 9511 0.294E-03 0.112E-02 Total vdW correction in eV: 72.9285086883041 RMM: 39 -0.802651983878E+02 -0.82299E-05 -0.17169E-06 8311 0.242E-03 0.682E-03 Total vdW correction in eV: 72.9284804959842 RMM: 40 -0.802652002150E+02 -0.18272E-05 -0.27914E-07 6364 0.134E-03 0.707E-03 Total vdW correction in eV: 72.9283855927139 RMM: 41 -0.802652063177E+02 -0.61027E-05 -0.10664E-06 6578 0.161E-03 0.553E-03 Total vdW correction in eV: 72.9283688245605 RMM: 42 -0.802652074896E+02 -0.11719E-05 -0.17444E-07 6096 0.113E-03 0.420E-03 Total vdW correction in eV: 72.9283395557551 RMM: 43 -0.802652098982E+02 -0.24086E-05 -0.31925E-07 6000 0.976E-04 0.225E-03 Total vdW correction in eV: 72.9283387669790 RMM: 44 -0.802652102012E+02 -0.30296E-06 -0.42023E-08 5959 0.593E-04 0.180E-03 Total vdW correction in eV: 72.9283491855844 RMM: 45 -0.802652117072E+02 -0.15060E-05 -0.13456E-07 5768 0.581E-04 0.181E-03 Total vdW correction in eV: 72.9283532499474 RMM: 46 -0.802652120184E+02 -0.31117E-06 -0.29177E-08 5713 0.461E-04 0.156E-03 Total vdW correction in eV: 72.9283702545055 RMM: 47 -0.802652129721E+02 -0.95377E-06 -0.99706E-08 5723 0.441E-04 0.112E-03 Total vdW correction in eV: 72.9283732905786 RMM: 48 -0.802652131003E+02 -0.12814E-06 -0.12436E-08 5585 0.284E-04 0.941E-04 Total vdW correction in eV: 72.9283845936952 RMM: 49 -0.802652134911E+02 -0.39080E-06 -0.51309E-08 5530 0.308E-04 0.113E-03 Total vdW correction in eV: 72.9283906302478 RMM: 50 -0.802652136346E+02 -0.14347E-06 -0.18153E-08 5378 0.272E-04 0.600E-04 Total vdW correction in eV: 72.9284039744127 RMM: 51 -0.802652138152E+02 -0.18063E-06 -0.46166E-08 4923 0.266E-04 0.338E-04 Total vdW correction in eV: 72.9284057932779 RMM: 52 -0.802652138356E+02 -0.20453E-07 -0.38232E-09 2742 0.154E-04 Total vdW correction in eV: 72.9284092536528 Total vdW correction in eV: 72.9284095459076 1 F= -.80265214E+02 E0= -.79120378E+02 d E =-.228967E+01 mag= 22.7804 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 39 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 39 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: 76.0424846341699 DAV: 1 0.262698072046E+04 0.26270E+04 -0.12806E+05 9600 0.133E+03 DAV: 2 0.171203773088E+03 -0.24558E+04 -0.23243E+04 9600 0.332E+02 DAV: 3 -0.908135215244E+02 -0.26202E+03 -0.22805E+03 10528 0.138E+02 DAV: 4 -0.105374726437E+03 -0.14561E+02 -0.14349E+02 10376 0.325E+01 DAV: 5 -0.105641622369E+03 -0.26690E+00 -0.26667E+00 11672 0.386E+00 0.511E+01 Total vdW correction in eV: 72.4914211744601 RMM: 6 -0.115849924459E+03 -0.10208E+02 -0.32478E+02 10265 0.659E+01 0.735E+01 Total vdW correction in eV: 72.9751214692876 RMM: 7 -0.118735748057E+03 -0.28858E+01 -0.96309E+01 10219 0.294E+01 0.755E+01 Total vdW correction in eV: 73.2666490441675 RMM: 8 -0.811469403036E+02 0.37589E+02 -0.30932E+01 10039 0.191E+01 0.260E+01 Total vdW correction in eV: 73.1316339910304 RMM: 9 -0.115172732530E+03 -0.34026E+02 -0.11921E+01 10208 0.919E+00 0.880E+01 Total vdW correction in eV: 73.0974337965149 RMM: 10 -0.838273787710E+02 0.31345E+02 -0.80250E+00 10259 0.940E+00 0.406E+01 Total vdW correction in eV: 73.0345430594414 RMM: 11 -0.795108517038E+02 0.43165E+01 -0.22714E+00 10104 0.468E+00 0.194E+01 Total vdW correction in eV: 72.9810548329774 RMM: 12 -0.794584404400E+02 0.52411E-01 -0.15578E+00 10091 0.402E+00 0.169E+01 Total vdW correction in eV: 72.9501136084439 RMM: 13 -0.792022585970E+02 0.25618E+00 -0.71035E-01 10083 0.283E+00 0.100E+01 Total vdW correction in eV: 72.9472391909238 RMM: 14 -0.792084304173E+02 -0.61718E-02 -0.30497E-01 10023 0.182E+00 0.923E+00 Total vdW correction in eV: 72.9436652542777 RMM: 15 -0.795704329340E+02 -0.36200E+00 -0.31633E-01 9937 0.179E+00 0.103E+01 Total vdW correction in eV: 72.9455687076295 RMM: 16 -0.797896508787E+02 -0.21922E+00 -0.36292E-01 9959 0.189E+00 0.907E+00 Total vdW correction in eV: 72.9517364925214 RMM: 17 -0.802648193543E+02 -0.47517E+00 -0.48543E-01 9925 0.208E+00 0.115E+01 Total vdW correction in eV: 72.9589254481409 RMM: 18 -0.801329369813E+02 0.13188E+00 -0.45890E-01 9884 0.204E+00 0.671E+00 Total vdW correction in eV: 72.9415694747970 RMM: 19 -0.802608486492E+02 -0.12791E+00 -0.23691E-01 9909 0.148E+00 0.823E+00 Total vdW correction in eV: 72.9046290563346 RMM: 20 -0.801915679316E+02 0.69281E-01 -0.17772E-01 9812 0.133E+00 0.352E+00 Total vdW correction in eV: 72.9008678079684 RMM: 21 -0.802036931226E+02 -0.12125E-01 -0.56140E-02 10018 0.752E-01 0.302E+00 Total vdW correction in eV: 72.8966160135657 RMM: 22 -0.802432525205E+02 -0.39559E-01 -0.44863E-02 9801 0.644E-01 0.230E+00 Total vdW correction in eV: 72.8979992178367 RMM: 23 -0.802439782997E+02 -0.72578E-03 -0.24319E-02 9882 0.505E-01 0.148E+00 Total vdW correction in eV: 72.9157951744363 RMM: 24 -0.802682318824E+02 -0.24254E-01 -0.25456E-02 9741 0.463E-01 0.235E+00 Total vdW correction in eV: 72.9245124662670 RMM: 25 -0.802570595215E+02 0.11172E-01 -0.15041E-02 9880 0.397E-01 0.970E-01 Total vdW correction in eV: 72.9301058836687 RMM: 26 -0.802598674164E+02 -0.28079E-02 -0.69664E-03 9858 0.254E-01 0.142E+00 Total vdW correction in eV: 72.9328084713557 RMM: 27 -0.802539750617E+02 0.58924E-02 -0.42430E-03 9961 0.218E-01 0.590E-01 Total vdW correction in eV: 72.9344783918498 RMM: 28 -0.802550700548E+02 -0.10950E-02 -0.23578E-03 9894 0.148E-01 0.884E-01 Total vdW correction in eV: 72.9364909110584 RMM: 29 -0.802521241565E+02 0.29459E-02 -0.23127E-03 9759 0.144E-01 0.304E-01 Total vdW correction in eV: 72.9360929809503 RMM: 30 -0.802521020156E+02 0.22141E-04 -0.13720E-03 9905 0.110E-01 0.478E-01 Total vdW correction in eV: 72.9350114109610 RMM: 31 -0.802510169515E+02 0.10851E-02 -0.12017E-03 9754 0.976E-02 0.229E-01 Total vdW correction in eV: 72.9345307526721 RMM: 32 -0.802511622295E+02 -0.14528E-03 -0.27558E-04 10062 0.477E-02 0.261E-01 Total vdW correction in eV: 72.9331104487532 RMM: 33 -0.802514066407E+02 -0.24441E-03 -0.48460E-04 9721 0.472E-02 0.121E-01 Total vdW correction in eV: 72.9327277052505 RMM: 34 -0.802515621334E+02 -0.15549E-03 -0.10721E-04 10069 0.294E-02 0.117E-01 Total vdW correction in eV: 72.9314994330919 RMM: 35 -0.802519301722E+02 -0.36804E-03 -0.18277E-04 9703 0.248E-02 0.613E-02 Total vdW correction in eV: 72.9313567080972 RMM: 36 -0.802519616671E+02 -0.31495E-04 -0.15544E-05 10229 0.111E-02 0.450E-02 Total vdW correction in eV: 72.9308287899755 RMM: 37 -0.802520732528E+02 -0.11159E-03 -0.25729E-05 9833 0.103E-02 0.400E-02 Total vdW correction in eV: 72.9306217753222 RMM: 38 -0.802521056752E+02 -0.32422E-04 -0.70645E-06 10030 0.736E-03 0.290E-02 Total vdW correction in eV: 72.9298950225013 RMM: 39 -0.802522048457E+02 -0.99171E-04 -0.19516E-05 9658 0.542E-03 0.285E-02 Total vdW correction in eV: 72.9296569447977 RMM: 40 -0.802522306499E+02 -0.25804E-04 -0.42448E-06 9927 0.445E-03 0.266E-02 Total vdW correction in eV: 72.9290062589064 RMM: 41 -0.802522815575E+02 -0.50908E-04 -0.14340E-05 9657 0.516E-03 0.859E-03 Total vdW correction in eV: 72.9289416341486 RMM: 42 -0.802522866065E+02 -0.50490E-05 -0.94103E-07 8232 0.216E-03 0.795E-03 Total vdW correction in eV: 72.9287773477847 RMM: 43 -0.802523013741E+02 -0.14768E-04 -0.23075E-06 7781 0.226E-03 0.828E-03 Total vdW correction in eV: 72.9287386064299 RMM: 44 -0.802523044824E+02 -0.31084E-05 -0.38728E-07 6389 0.151E-03 0.674E-03 Total vdW correction in eV: 72.9286129146694 RMM: 45 -0.802523125426E+02 -0.80602E-05 -0.16351E-06 6919 0.167E-03 0.467E-03 Total vdW correction in eV: 72.9285898401057 RMM: 46 -0.802523136491E+02 -0.11065E-05 -0.17224E-07 6218 0.943E-04 0.329E-03 Total vdW correction in eV: 72.9285351276729 RMM: 47 -0.802523160138E+02 -0.23647E-05 -0.50568E-07 6247 0.977E-04 0.353E-03 Total vdW correction in eV: 72.9285142031702 RMM: 48 -0.802523166687E+02 -0.65491E-06 -0.14178E-07 6012 0.777E-04 0.121E-03 Total vdW correction in eV: 72.9284937827517 RMM: 49 -0.802523175682E+02 -0.89950E-06 -0.23490E-07 5970 0.592E-04 0.761E-04 Total vdW correction in eV: 72.9284894247570 RMM: 50 -0.802523176947E+02 -0.12649E-06 -0.23541E-08 5915 0.334E-04 0.864E-04 Total vdW correction in eV: 72.9284776918932 RMM: 51 -0.802523179473E+02 -0.25256E-06 -0.40465E-08 5590 0.326E-04 0.396E-04 Total vdW correction in eV: 72.9284772054440 RMM: 52 -0.802523179940E+02 -0.46733E-07 -0.46862E-09 3839 0.171E-04 Total vdW correction in eV: 72.9284924812104 Total vdW correction in eV: 72.9284775643808 1 F= -.80252318E+02 E0= -.79107467E+02 d E =-.228970E+01 mag= 22.7813