 running on   36 total cores
 distrk:  each k-point on   36 cores,    1 groups
 distr:  one band on    6 cores,    6 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 19:26:33) complex          
  
 POSCAR found type information on POSCAR  C  H 
 POSCAR found :  2 types and      12 ions
 WARNING: type information on POSCAR and POTCAR are incompatible
 POTCAR overwrites the type information in POSCAR
 typ   2 type information:  H  N 
 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.494461251592E+03    0.49446E+03   -0.18267E+04    84   0.127E+03
DAV:   2     0.823917956954E+02   -0.41207E+03   -0.41063E+03    96   0.215E+02
DAV:   3    -0.703938922321E+02   -0.15279E+03   -0.15226E+03    66   0.144E+02
DAV:   4    -0.894596789762E+02   -0.19066E+02   -0.18937E+02    72   0.546E+01
DAV:   5    -0.904287103997E+02   -0.96903E+00   -0.95486E+00    90   0.113E+01    0.226E+01
RMM:   6    -0.806150783498E+02    0.98136E+01   -0.15386E+01    61   0.214E+01    0.135E+01
RMM:   7    -0.801818915652E+02    0.43319E+00   -0.15035E+01    65   0.183E+01    0.113E+01
RMM:   8    -0.779036366753E+02    0.22783E+01   -0.27360E+00    66   0.865E+00    0.665E+00
RMM:   9    -0.784575867246E+02   -0.55395E+00   -0.26925E+00    68   0.642E+00    0.653E+00
RMM:  10    -0.776985490928E+02    0.75904E+00   -0.86269E-01    67   0.371E+00    0.313E+00
RMM:  11    -0.776720570187E+02    0.26492E-01   -0.10642E-01    71   0.122E+00    0.315E+00
RMM:  12    -0.776476664488E+02    0.24391E-01   -0.34794E-02    73   0.734E-01    0.230E+00
RMM:  13    -0.776566482888E+02   -0.89818E-02   -0.23464E-02    74   0.691E-01    0.249E+00
RMM:  14    -0.776458728134E+02    0.10775E-01   -0.14501E-02    73   0.527E-01    0.351E-01
RMM:  15    -0.776496799370E+02   -0.38071E-02   -0.78627E-03    73   0.333E-01    0.619E-01
RMM:  16    -0.776562953772E+02   -0.66154E-02   -0.45810E-03    72   0.270E-01    0.117E+00
RMM:  17    -0.776584275961E+02   -0.21322E-02   -0.34736E-03    68   0.233E-01    0.430E-01
RMM:  18    -0.776654499485E+02   -0.70224E-02   -0.32836E-03    68   0.200E-01    0.155E+00
RMM:  19    -0.776660300067E+02   -0.58006E-03   -0.39992E-03    66   0.257E-01    0.104E+00
RMM:  20    -0.776687949973E+02   -0.27650E-02   -0.28175E-03    65   0.226E-01    0.619E-01
RMM:  21    -0.776703897197E+02   -0.15947E-02   -0.93525E-04    48   0.125E-01    0.523E-02
RMM:  22    -0.776727396633E+02   -0.23499E-02   -0.14472E-03    54   0.102E-01    0.412E-01
RMM:  23    -0.776731778024E+02   -0.43814E-03    0.22388E-03    42   0.764E-02    0.396E-01
RMM:  24    -0.776733678071E+02   -0.19000E-03   -0.47931E-04    41   0.642E-02    0.262E-01
RMM:  25    -0.776730932750E+02    0.27453E-03    0.50010E-03    42   0.750E-02    0.179E-01
RMM:  26    -0.776728914833E+02    0.20179E-03    0.19285E-03    28   0.319E-02    0.222E-01
RMM:  27    -0.776727577967E+02    0.13369E-03    0.17671E-03    38   0.337E-02    0.266E-01
RMM:  28    -0.776727955782E+02   -0.37782E-04    0.86943E-05    30   0.309E-02
   1 F= -.77672796E+02 E0= -.77661705E+02  d E =-.221820E-01
 writing wavefunctions
LOBSTER v3.0.0 (g++ 5.4.0)
Copyright (C) 2017 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, A. L. Tchougreeff and R. Dronskowski
starting on host olympemesca0.bullx on 2021-03-05 at 11:33:00 CET using 16 threads
detecting used PAW program... VASP
initializing PW system...
initializing Augmentations...
initializing LCAO system...
setting up local basis functions...
 C (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x 
 N (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x 
WARNING: You are employing too few bands in your PAW calculation. To reconstruct
WARNING: the Hamilton matrix in the local basis, you need to use at least
WARNING: 48 bands. pCOHP analyses will be disabled. Please check the manual!
setting up CO interactions... found 6 interactions.
projecting...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************
WARNING: Cannot use the tetrahedron method for k-space integration and must fall
WARNING: back to Gaussian smearing which can take significantly longer. Make
WARNING: sure to use the tetrahedron method whenever applicable.

calculating overlaps...
post-processing projection...
abs. total  spilling:   2.28%
abs. charge spilling:   2.14%

calculating pDOS... using Gaussian smearing integration (sigma=0.2eV)
writing DOSCAR.lobster...
writing COOPCAR.lobster and ICOOPLIST.lobster...
finished in 0 h  0 min  1 s 598 ms of wall time
            0 h  0 min 14 s 920 ms of user time
            0 h  0 min  2 s 720 ms of sys  time
 running on   36 total cores
 distrk:  each k-point on   36 cores,    1 groups
 distr:  one band on    6 cores,    6 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 19:26:33) complex          
  
 POSCAR found type information on POSCAR  C  H 
 POSCAR found :  2 types and      12 ions
 LDA part: xc-table for Pade appr. of Perdew
 found WAVECAR, reading the header
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 reading WAVECAR
 the WAVECAR file was read successfully
 initial charge from wavefunction
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.242313727137E+04   -0.24231E+04   -0.30563E+04   120   0.516E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:    54.00000 new   30.00000
    0.913E+01
RMM:   2    -0.108458982693E+04    0.13385E+04   -0.15590E+03   120   0.128E+02    0.659E+01
RMM:   3     0.135001212297E+04    0.24346E+04   -0.10581E+03   120   0.536E+01    0.224E+01
RMM:   4     0.139142190118E+04    0.41410E+02   -0.31387E+03   116   0.168E+02    0.149E+01
RMM:   5     0.859249015290E+03   -0.53217E+03   -0.51504E+03   119   0.201E+02    0.210E+01
RMM:   6     0.394889320461E+03   -0.46436E+03   -0.46244E+03   120   0.257E+02    0.716E+01
RMM:   7     0.599815241453E+02   -0.33491E+03   -0.33181E+03   120   0.249E+02    0.138E+02
RMM:   8    -0.130368456078E+03   -0.19035E+03   -0.20671E+03   120   0.200E+02    0.137E+02
RMM:   9    -0.201955551034E+03   -0.71587E+02   -0.97752E+02   120   0.146E+02    0.150E+02
RMM:  10    -0.253807362523E+03   -0.51852E+02   -0.60249E+02   120   0.118E+02    0.151E+02
RMM:  11    -0.308821026382E+03   -0.55014E+02   -0.53517E+02   120   0.982E+01    0.148E+02
RMM:  12    -0.357557908291E+03   -0.48737E+02   -0.56952E+02   120   0.853E+01    0.140E+02
RMM:  13    -0.381160318301E+03   -0.23602E+02   -0.33161E+02   120   0.660E+01    0.139E+02
RMM:  14    -0.407361686497E+03   -0.26201E+02   -0.26969E+02   120   0.541E+01    0.138E+02
RMM:  15    -0.425530730318E+03   -0.18169E+02   -0.19332E+02   120   0.475E+01    0.135E+02
RMM:  16    -0.421555907464E+03    0.39748E+01   -0.63917E+01   120   0.387E+01    0.132E+02
RMM:  17    -0.424939265641E+03   -0.33834E+01   -0.43373E+01   120   0.347E+01    0.132E+02
RMM:  18    -0.430604701560E+03   -0.56654E+01   -0.38015E+01   120   0.320E+01    0.132E+02
RMM:  19    -0.403911352864E+03    0.26693E+02   -0.34988E+01   120   0.316E+01    0.128E+02
RMM:  20    -0.353751802474E+03    0.50160E+02   -0.38793E+01   119   0.308E+01    0.121E+02
RMM:  21    -0.356069200540E+03   -0.23174E+01   -0.20090E+01   120   0.284E+01    0.122E+02
RMM:  22    -0.355824334984E+03    0.24487E+00   -0.11008E+01   120   0.279E+01    0.121E+02
RMM:  23    -0.358093301402E+03   -0.22690E+01   -0.23817E+01   120   0.262E+01    0.119E+02
RMM:  24    -0.365271278172E+03   -0.71780E+01   -0.19654E+01   120   0.244E+01    0.119E+02
RMM:  25    -0.369012288607E+03   -0.37410E+01    0.78884E-01   120   0.231E+01    0.119E+02
RMM:  26    -0.368594534462E+03    0.41775E+00   -0.36267E-01   120   0.217E+01    0.119E+02
RMM:  27    -0.365819170972E+03    0.27754E+01   -0.47497E-01   120   0.206E+01    0.118E+02
RMM:  28    -0.380070748362E+03   -0.14252E+02   -0.11614E+01   120   0.201E+01    0.119E+02
RMM:  29    -0.420632006720E+03   -0.40561E+02   -0.33956E+01   120   0.230E+01    0.121E+02
RMM:  30    -0.390959307493E+03    0.29673E+02    0.50887E-01   120   0.212E+01    0.119E+02
RMM:  31    -0.364363313962E+03    0.26596E+02   -0.15648E+01   120   0.201E+01    0.116E+02
RMM:  32    -0.320967585920E+03    0.43396E+02   -0.40820E+01   120   0.242E+01    0.115E+02
RMM:  33    -0.995813296248E+03   -0.67485E+03   -0.37703E+03   113   0.404E+02    0.247E+03
RMM:  34    -0.264954318164E+03    0.73086E+03   -0.11269E+03   119   0.210E+02    0.803E+02
RMM:  35    -0.420438574726E+03   -0.15548E+03   -0.63832E+02   119   0.127E+02    0.101E+02
RMM:  36    -0.277177110814E+03    0.14326E+03   -0.15881E+02   120   0.658E+01    0.900E+01
RMM:  37    -0.219945484399E+03    0.57232E+02   -0.79857E+01   120   0.440E+01    0.893E+01
RMM:  38    -0.249240836164E+02    0.19502E+03   -0.77676E+02   120   0.130E+02    0.172E+02
RMM:  39    -0.147050908398E+04   -0.14456E+04   -0.64611E+03    94   0.908E+02    0.428E+02
RMM:  40    -0.102784630035E+07   -0.10264E+07   -0.35334E+06    94   0.297E+05    0.772E+03
RMM:  41    -0.114687569463E+06    0.91316E+06    0.12940E+06   109   0.119E+05    0.409E+03
RMM:  42    -0.455323347634E+03    0.11423E+06   -0.31182E+03   120   0.402E+02    0.589E+02
RMM:  43    -0.818732297337E+03   -0.36341E+03    0.41578E+03    61   0.324E+03    0.322E+02
RMM:  44     0.409127290974E+05    0.41731E+05   -0.19689E+06   117   0.128E+05    0.509E+02
RMM:  45    -0.147203749017E+05   -0.55633E+05   -0.61203E+04    87   0.228E+03    0.936E+02
RMM:  46     0.221631765192E+04    0.16937E+05    0.91609E+03    84   0.210E+03    0.613E+02
RMM:  47    -0.414984808645E+04   -0.63662E+04    0.89680E+04   114   0.842E+03    0.127E+03
RMM:  48    -0.222359717181E+04    0.19263E+04   -0.62496E+03   108   0.134E+03    0.646E+02
RMM:  49    -0.180068032270E+03    0.20435E+04   -0.50316E+03   116   0.581E+02    0.193E+02
RMM:  50    -0.189062426470E+03   -0.89944E+01   -0.23251E+03   117   0.342E+02    0.351E+02
RMM:  51    -0.107956039435E+05   -0.10607E+05   -0.34232E+04    91   0.302E+03    0.638E+02
RMM:  52    -0.135148492426E+03    0.10660E+05   -0.20956E+03   120   0.221E+02    0.788E+01
RMM:  53    -0.642369547569E+02    0.70912E+02   -0.78749E+02   120   0.109E+02    0.785E+01
RMM:  54    -0.530773464750E+02    0.11160E+02   -0.32460E+02   117   0.721E+01    0.707E+01
RMM:  55    -0.842183847061E+02   -0.31141E+02   -0.24204E+02   120   0.601E+01    0.716E+01
RMM:  56    -0.194925065363E+02    0.64726E+02   -0.15627E+02    67   0.391E+02    0.657E+01
RMM:  57    -0.521667626026E+02   -0.32674E+02   -0.29082E+02   112   0.732E+01    0.539E+01
RMM:  58    -0.727992773795E+03   -0.67583E+03   -0.52953E+03    70   0.869E+02    0.777E+01
RMM:  59    -0.387914523372E+02    0.68920E+03   -0.10310E+02   118   0.472E+01    0.611E+01
RMM:  60    -0.239511663721E+02    0.14840E+02   -0.57400E+01    68   0.215E+02    0.647E+01
RMM:  61    -0.746483390569E+02   -0.50697E+02   -0.17821E+02   117   0.635E+01    0.702E+01
RMM:  62    -0.772349586789E+02   -0.25866E+01   -0.15800E+02   113   0.404E+01    0.646E+01
RMM:  63    -0.108708868142E+03   -0.31474E+02   -0.10244E+02   110   0.325E+01    0.739E+01
RMM:  64    -0.121916483470E+03   -0.13208E+02   -0.84948E+01   102   0.429E+01    0.791E+01
RMM:  65    -0.137599399248E+03   -0.15683E+02   -0.71499E+01   111   0.293E+01    0.818E+01
RMM:  66    -0.139652299272E+03   -0.20529E+01   -0.19176E+01   113   0.103E+01    0.831E+01
RMM:  67    -0.719016883470E+02    0.67751E+02   -0.27170E+02    98   0.562E+01    0.524E+01
RMM:  68    -0.711641019201E+02    0.73759E+00   -0.16590E+02   103   0.382E+01    0.580E+01
RMM:  69    -0.728527287009E+02   -0.16886E+01   -0.52176E+01   103   0.173E+01    0.602E+01
RMM:  70    -0.684601857615E+02    0.43925E+01   -0.98000E+00   103   0.109E+01    0.576E+01
RMM:  71    -0.654045533516E+02    0.30556E+01    0.57684E-01   105   0.822E+00    0.566E+01
RMM:  72    -0.657103327518E+02   -0.30578E+00   -0.10609E+01   105   0.910E+00    0.547E+01
RMM:  73    -0.642070136959E+02    0.15033E+01   -0.64296E+00   105   0.595E+00    0.526E+01
RMM:  74    -0.631734040525E+02    0.10336E+01    0.27208E+00   107   0.462E+00    0.515E+01
RMM:  75    -0.630142137710E+02    0.15919E+00    0.11904E+00   110   0.244E+00    0.512E+01
RMM:  76    -0.631254018545E+02   -0.11119E+00   -0.10711E+00   110   0.170E+00    0.511E+01
RMM:  77    -0.641533953508E+02   -0.10280E+01   -0.60831E+00    91   0.760E+00    0.533E+01
RMM:  78    -0.629081452399E+02    0.12453E+01   -0.15969E+01    95   0.103E+01    0.504E+01
RMM:  79    -0.624191553380E+02    0.48899E+00    0.18689E+00   108   0.463E+00    0.507E+01
RMM:  80    -0.628573890609E+02   -0.43823E+00    0.62826E-02   108   0.281E+00    0.511E+01
RMM:  81    -0.625792345310E+02    0.27815E+00    0.18591E-01   105   0.213E+00    0.519E+01
RMM:  82    -0.620702472706E+02    0.50899E+00   -0.73209E-01    95   0.295E+00    0.533E+01
RMM:  83    -0.617601404519E+02    0.31011E+00   -0.41989E-01   108   0.228E+00    0.539E+01
RMM:  84    -0.609724029934E+02    0.78774E+00   -0.70217E-01   106   0.222E+00    0.547E+01
RMM:  85    -0.605669590433E+02    0.40544E+00   -0.71399E-01   108   0.232E+00    0.553E+01
RMM:  86    -0.604845717945E+02    0.82387E-01    0.95037E-01   113   0.998E-01    0.553E+01
RMM:  87    -0.774221231467E+02   -0.16938E+02   -0.58143E+01    91   0.220E+01    0.710E+01
RMM:  88    -0.774767852986E+02   -0.54662E-01   -0.35162E+00   104   0.899E+00    0.711E+01
RMM:  89    -0.744014005975E+02    0.30754E+01   -0.83468E-01   103   0.596E+00    0.689E+01
RMM:  90    -0.727207627044E+02    0.16806E+01   -0.54441E+00   100   0.708E+00    0.662E+01
RMM:  91    -0.674025570862E+02    0.53182E+01   -0.28645E+00   102   0.729E+00    0.603E+01
RMM:  92    -0.375630840798E+03   -0.30823E+03    0.15276E+04    71   0.250E+03    0.427E+01
RMM:  93    -0.781923351109E+02    0.29744E+03   -0.13756E+02   108   0.518E+01    0.358E+01
RMM:  94    -0.671263799847E+02    0.11066E+02   -0.56673E+01   102   0.343E+01    0.346E+01
RMM:  95    -0.701777889504E+02   -0.30514E+01   -0.12392E+01   110   0.117E+01    0.324E+01
RMM:  96    -0.614972461489E+02    0.86805E+01   -0.35901E+01    93   0.331E+01    0.328E+01
RMM:  97    -0.964508481867E+02   -0.34954E+02   -0.29355E+01    97   0.185E+01    0.248E+01
RMM:  98    -0.842641880854E+02    0.12187E+02   -0.34928E+01   100   0.170E+01    0.193E+01
RMM:  99    -0.877050166374E+02   -0.34408E+01   -0.62381E+01    92   0.214E+01    0.187E+01
RMM: 100    -0.938390743958E+02   -0.61341E+01   -0.51581E+01   103   0.109E+01    0.167E+01
RMM: 101    -0.901584564512E+02    0.36806E+01   -0.36730E+00    91   0.532E+00    0.133E+01
RMM: 102    -0.868746411572E+02    0.32838E+01   -0.22213E+00    87   0.461E+00    0.118E+01
RMM: 103    -0.869535862508E+02   -0.78945E-01   -0.37242E+00    80   0.536E+00    0.106E+01
RMM: 104    -0.873309085692E+02   -0.37732E+00   -0.17137E+00    80   0.364E+00    0.101E+01
RMM: 105    -0.882143463604E+02   -0.88344E+00   -0.98245E-01    81   0.295E+00    0.930E+00
RMM: 106    -0.910562736390E+02   -0.28419E+01   -0.10803E+00    80   0.277E+00    0.118E+01
RMM: 107    -0.103760757310E+03   -0.12704E+02   -0.23336E+00    84   0.376E+00    0.209E+01
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RMM: 251    -0.760215872447E+02    0.37314E-02   -0.42151E-04    81   0.532E-02    0.893E-02
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   1 F= -.76019041E+02 E0= -.76019041E+02  d E =-.506540E-13
 writing wavefunctions
LOBSTER v4.0.0 (g++ 5.4.0)
Copyright (C) 2020 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, A. L. Tchougreeff and R. Dronskowski
starting on host olympemesca0.bullx on 2021-03-05 at 11:53:13 CET using 16 threads
detecting used PAW program... VASP
initializing PW system...
initializing Augmentations...
recommended basis functions:
C 2p 2s 
H 1s 
initializing LCAO system...
setting up local basis functions...
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
 C (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x 
 H (pbeVaspFit2015) 1s 
setting up CO interactions... found 12 interactions.
projecting...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

WARNING: Cannot use the tetrahedron method for k-space integration and must fall
WARNING: back to Gaussian smearing which can take significantly longer. Make
WARNING: sure to use the tetrahedron method whenever applicable.

calculating overlaps...
post-processing projection...
abs. total  spilling:  39.69%
abs. charge spilling:   1.30%

calculating pDOS... using Gaussian smearing integration (sigma=0.2eV)
writing DOSCAR.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing COOPCAR.lobster and ICOOPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

calculating pCOHPs... using Gaussian smearing integration (sigma=0.2eV)
writing DensityOfEnergy.lobster...
writing COHPCAR.lobster and ICOHPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing CHARGE.lobster and GROSSPOP.lobster...
finished in 0 h  0 min  1 s 183 ms of wall time
            0 h  0 min 12 s 280 ms of user time
            0 h  0 min  1 s 670 ms of sys  time
LOBSTER v4.0.0 (g++ 5.4.0)
Copyright (C) 2020 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, A. L. Tchougreeff and R. Dronskowski
starting on host olympemesca1.bullx on 2021-03-05 at 12:05:14 CET using 16 threads
detecting used PAW program... VASP
initializing PW system...
initializing Augmentations...
recommended basis functions:
C 2p 2s 
H 1s 
initializing LCAO system...
setting up local basis functions...
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
 C (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x 
 H (pbeVaspFit2015) 1s 
setting up CO interactions... found 12 interactions.
projecting...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

WARNING: Cannot use the tetrahedron method for k-space integration and must fall
WARNING: back to Gaussian smearing which can take significantly longer. Make
WARNING: sure to use the tetrahedron method whenever applicable.

calculating overlaps...
post-processing projection...
abs. total  spilling:  39.69%
abs. charge spilling:   1.30%

calculating pDOS... using Gaussian smearing integration (sigma=0.2eV)
writing DOSCAR.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing COOPCAR.lobster and ICOOPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

calculating pCOHPs... using Gaussian smearing integration (sigma=0.2eV)
writing DensityOfEnergy.lobster...
writing COHPCAR.lobster and ICOHPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing CHARGE.lobster and GROSSPOP.lobster...
finished in 0 h  0 min  8 s 258 ms of wall time
            0 h  1 min 58 s 440 ms of user time
            0 h  0 min  1 s 550 ms of sys  time
LOBSTER v4.0.0 (g++ 5.4.0)
Copyright (C) 2020 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, A. L. Tchougreeff and R. Dronskowski
starting on host olympemesca0.bullx on 2021-03-05 at 12:24:25 CET using 16 threads
detecting used PAW program... VASP
initializing PW system...
initializing Augmentations...
recommended basis functions:
C 2p 2s 
H 1s 
initializing LCAO system...
setting up local basis functions...
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
 C (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x 
 H (pbeVaspFit2015) 1s 
setting up CO interactions... found 12 interactions.
projecting...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

WARNING: Cannot use the tetrahedron method for k-space integration and must fall
WARNING: back to Gaussian smearing which can take significantly longer. Make
WARNING: sure to use the tetrahedron method whenever applicable.

calculating overlaps...
post-processing projection...
abs. total  spilling:  39.69%
abs. charge spilling:   1.30%

calculating pDOS... using Gaussian smearing integration (sigma=0.2eV)
writing DOSCAR.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing COOPCAR.lobster and ICOOPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

calculating pCOHPs... using Gaussian smearing integration (sigma=0.2eV)
writing DensityOfEnergy.lobster...
writing COHPCAR.lobster and ICOHPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing CHARGE.lobster and GROSSPOP.lobster...
finished in 0 h  0 min  1 s 148 ms of wall time
            0 h  0 min 12 s 390 ms of user time
            0 h  0 min  1 s 610 ms of sys  time
 running on   36 total cores
 distrk:  each k-point on   36 cores,    1 groups
 distr:  one band on    6 cores,    6 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 19:26:33) complex          
  
 POSCAR found type information on POSCAR  C  H 
 POSCAR found :  2 types and      12 ions
 LDA part: xc-table for Pade appr. of Perdew
 found WAVECAR, reading the header
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 reading WAVECAR
 the WAVECAR file was read successfully
 initial charge from wavefunction
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.760210994694E+02   -0.76021E+02   -0.50110E-03    60   0.273E-01    0.737E-02
RMM:   2    -0.760207772056E+02    0.32226E-03   -0.82442E-04    72   0.100E-01    0.214E-02
RMM:   3    -0.760207353620E+02    0.41844E-04   -0.24585E-04    78   0.489E-02
   1 F= -.76020735E+02 E0= -.76020735E+02  d E =-.884242E-12
 writing wavefunctions
LOBSTER v4.0.0 (g++ 5.4.0)
Copyright (C) 2020 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, A. L. Tchougreeff and R. Dronskowski
starting on host olympemesca0.bullx on 2021-03-05 at 13:34:17 CET using 16 threads
detecting used PAW program... VASP
initializing PW system...
initializing Augmentations...
recommended basis functions:
C 2p 2s 
H 1s 
initializing LCAO system...
setting up local basis functions...
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
 C (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x 
 H (pbeVaspFit2015) 1s 
setting up CO interactions... found 12 interactions.
projecting...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

WARNING: Cannot use the tetrahedron method for k-space integration and must fall
WARNING: back to Gaussian smearing which can take significantly longer. Make
WARNING: sure to use the tetrahedron method whenever applicable.

calculating overlaps...
post-processing projection...
abs. total  spilling:  38.08%
abs. charge spilling:   1.30%

calculating pDOS... using Gaussian smearing integration (sigma=0.2eV)
writing DOSCAR.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing COOPCAR.lobster and ICOOPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

calculating pCOHPs... using Gaussian smearing integration (sigma=0.2eV)
writing DensityOfEnergy.lobster...
writing COHPCAR.lobster and ICOHPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing CHARGE.lobster and GROSSPOP.lobster...
finished in 0 h  0 min  1 s 279 ms of wall time
            0 h  0 min 13 s 500 ms of user time
            0 h  0 min  1 s 900 ms of sys  time
 running on   36 total cores
 distrk:  each k-point on   36 cores,    1 groups
 distr:  one band on    6 cores,    6 groups
 using from now: INCAR     
 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 07 2018 19:26:33) complex          
  
 POSCAR found type information on POSCAR  C  H 
 POSCAR found :  2 types and      12 ions
 LDA part: xc-table for Pade appr. of Perdew
 found WAVECAR, reading the header
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ...
 reading WAVECAR
 the WAVECAR file was read successfully
 initial charge from wavefunction
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.760207600116E+02   -0.76021E+02   -0.86976E-05    72   0.336E-02    0.714E-03
RMM:   2    -0.760207571289E+02    0.28827E-05   -0.10490E-05    57   0.147E-02
   1 F= -.76020757E+02 E0= -.76020757E+02  d E =-.275863E-11
 writing wavefunctions
LOBSTER v4.0.0 (g++ 5.4.0)
Copyright (C) 2020 by Chair of Solid-State and Quantum Chemistry, RWTH Aachen.
All rights reserved. Contributions by S. Maintz, V. L. Deringer, M. Esser, R. Nelson, C. Ertural, A. L. Tchougreeff and R. Dronskowski
starting on host olympemesca0.bullx on 2021-03-05 at 13:39:06 CET using 16 threads
detecting used PAW program... VASP
initializing PW system...
initializing Augmentations...
recommended basis functions:
C 2p 2s 
H 1s 
initializing LCAO system...
setting up local basis functions...
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element C in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for C. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
WARNING: You did not specify basis functions for the element H in the lobsterin file.
WARNING: Thus I will default to includeOrbitals spdf for H. Make sure this is ok!
 C (pbeVaspFit2015) 2s 2p_y 2p_z 2p_x 
 H (pbeVaspFit2015) 1s 
setting up CO interactions... found 12 interactions.
projecting...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

WARNING: Cannot use the tetrahedron method for k-space integration and must fall
WARNING: back to Gaussian smearing which can take significantly longer. Make
WARNING: sure to use the tetrahedron method whenever applicable.

calculating overlaps...
post-processing projection...
abs. total  spilling:  40.42%
abs. charge spilling:   1.30%

calculating pDOS... using Gaussian smearing integration (sigma=0.2eV)
writing DOSCAR.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing COOPCAR.lobster and ICOOPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

calculating pCOHPs... using Gaussian smearing integration (sigma=0.2eV)
writing DensityOfEnergy.lobster...
writing COHPCAR.lobster and ICOHPLIST.lobster...
0%   10   20   30   40   50   60   70   80   90   100%
|----|----|----|----|----|----|----|----|----|----|
***************************************************

writing CHARGE.lobster and GROSSPOP.lobster...
finished in 0 h  0 min  1 s 571 ms of wall time
            0 h  0 min 16 s 780 ms of user time
            0 h  0 min  2 s   0 ms of sys  time
