Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
 running on    3 total cores
 distrk:  each k-point on    3 cores,    1 groups
 distr:  one band on    1 cores,    3 groups
  
 *******************************************************************************
  You are running the GPU port of VASP! When publishing results obtained with
  this version, please cite:
   - M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
   - M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
  
  in addition to the usual required citations (see manual).
  
  GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
 *******************************************************************************
  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     Please note that VASP has recently been ported to GPU by means of       |
|     OpenACC. You are running the CUDA-C GPU-port of VASP, which is          |
|     deprecated and no longer actively developed, maintained, or             |
|     supported. In the near future, the CUDA-C GPU-port of VASP will be      |
|     dropped completely. We encourage you to switch to the OpenACC           |
|     GPU-port of VASP as soon as possible.                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex                        
  
 MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
 com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
 6685
 
 This VASP executable licensed from Materials Design, Inc.
 
 POSCAR found type information on POSCAR SiO H C 
 POSCAR found :  4 types and     177 ions
 NWRITE =            1
 NWRITE =            1
 NWRITE =            1
 LDA part: xc-table for Pade appr. of Perdew
  
 WARNING: The GPU port of VASP has been extensively
 tested for: ALGO=Normal, Fast, and VeryFast.
 Other algorithms may produce incorrect results or
 yield suboptimal performance. Handle with care!
  
 -----------------------------------------------------------------------------
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|     The distance between some ions is very small. Please check the          |
|     nearest-neighbor list in the OUTCAR file.                               |
|     I HOPE YOU KNOW WHAT YOU ARE DOING!                                     |
|                                                                             |
 -----------------------------------------------------------------------------

 POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 80 x 140 x 40...
creating 32 CUFFT plans with grid size 80 x 140 x 40...
creating 32 CUFFT plans with grid size 80 x 140 x 40...
 FFT: planning ...
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.415836808228E+04    0.41584E+04   -0.22207E+05  1647   0.104E+03 
DAV:   2     0.535986408160E+03   -0.36224E+04   -0.34507E+04  2097   0.237E+02 
DAV:   3    -0.106118516231E+03   -0.64210E+03   -0.61033E+03  2619   0.939E+01 
DAV:   4    -0.155173012085E+03   -0.49054E+02   -0.47764E+02  2529   0.233E+01 
DAV:   5    -0.157423560889E+03   -0.22505E+01   -0.22127E+01  2556   0.487E+00    0.380E+03
DAV:   6    -0.496068826785E+03   -0.33865E+03   -0.45678E+03  2862   0.944E+01    0.143E+03
DAV:   7    -0.442736418729E+04   -0.39313E+04   -0.53678E+04  3033   0.190E+02    0.127E+03
DAV:   8    -0.567521137221E+04   -0.12478E+04   -0.18041E+05  2970   0.251E+02    0.123E+03
DAV:   9     0.355561376762E+03    0.60308E+04   -0.47980E+04  2817   0.175E+02    0.489E+02
DAV:  10    -0.184140948860E+03   -0.53970E+03   -0.13234E+04  2538   0.142E+02    0.479E+02
DAV:  11    -0.361705551678E+03   -0.17756E+03   -0.32495E+03  1998   0.644E+01    0.666E+02
DAV:  12    -0.385517769073E+03   -0.23812E+02   -0.16177E+02  2106   0.148E+01    0.738E+02
DAV:  13    -0.379625047893E+03    0.58927E+01   -0.73647E+00  2349   0.325E+00    0.755E+02
DAV:  14    -0.438398648088E+03   -0.58774E+02   -0.67879E+00  2358   0.575E+00    0.750E+02
DAV:  15    -0.459329801361E+03   -0.20931E+02   -0.13901E+02  2196   0.252E+01    0.708E+02
DAV:  16    -0.828234358664E+03   -0.36890E+03   -0.23920E+02  2124   0.286E+01    0.657E+02
DAV:  17    -0.109223204868E+04   -0.26400E+03   -0.20885E+02  2016   0.201E+01    0.758E+02
DAV:  18    -0.110860332382E+04   -0.16371E+02   -0.38749E+01  1998   0.712E+00    0.826E+02
DAV:  19    -0.111223882223E+04   -0.36355E+01   -0.68291E+00  2160   0.318E+00    0.856E+02
DAV:  20    -0.107251378296E+04    0.39725E+02   -0.12915E+01  1863   0.585E+00    0.797E+02
DAV:  21    -0.299769480543E+03    0.77274E+03   -0.16578E+03  2043   0.631E+01    0.140E+03
DAV:  22    -0.346064940104E+03   -0.46295E+02   -0.41108E+02  2043   0.222E+01    0.191E+03
DAV:  23    -0.322049233490E+03    0.24016E+02   -0.48483E+01  2205   0.107E+01    0.181E+03
DAV:  24    -0.330451875553E+03   -0.84026E+01   -0.29755E+01  2412   0.911E+00    0.199E+03
DAV:  25    -0.296909984581E+03    0.33542E+02   -0.17015E+01  1989   0.521E+00    0.186E+03
DAV:  26    -0.280742232926E+03    0.16168E+02   -0.19044E+01  2160   0.667E+00    0.177E+03
DAV:  27    -0.258527928488E+03    0.22214E+02   -0.52426E+01  1989   0.109E+01    0.161E+03
DAV:  28    -0.251158522567E+03    0.73694E+01   -0.67067E+01  2115   0.146E+01    0.130E+03
DAV:  29    -0.252576833968E+03   -0.14183E+01   -0.10812E+02  2277   0.103E+01    0.110E+03
DAV:  30    -0.166536602012E+03    0.86040E+02   -0.57770E+01  2007   0.113E+01    0.106E+03
DAV:  31    -0.164802510527E+03    0.17341E+01   -0.97571E+00  1899   0.368E+00    0.104E+03
DAV:  32    -0.166995629908E+03   -0.21931E+01   -0.86854E+00  2178   0.233E+00    0.101E+03
DAV:  33    -0.173296096205E+03   -0.63005E+01   -0.19364E+00  2007   0.122E+00    0.102E+03
DAV:  34    -0.181998393455E+03   -0.87023E+01   -0.18347E+01  1881   0.243E+00    0.102E+03
DAV:  35    -0.157140314694E+03    0.24858E+02   -0.10908E+01  2106   0.262E+00    0.102E+03
DAV:  36    -0.158597289273E+03   -0.14570E+01   -0.10573E+01  2079   0.220E+00    0.102E+03
DAV:  37    -0.156791248040E+03    0.18060E+01   -0.22526E+00  1827   0.248E+00    0.101E+03
DAV:  38    -0.155704844781E+03    0.10864E+01   -0.39304E+01  2304   0.130E+01    0.900E+02
DAV:  39    -0.156137520080E+03   -0.43268E+00   -0.12006E+01  1764   0.441E+00    0.889E+02
DAV:  40    -0.156288880776E+03   -0.15136E+00   -0.33390E+01  2358   0.244E+00    0.884E+02
DAV:  41    -0.163195344917E+03   -0.69065E+01   -0.16765E+01  1944   0.131E+00    0.879E+02
DAV:  42    -0.942274301567E+02    0.68968E+02   -0.12919E+02  1845   0.604E+00    0.893E+02
DAV:  43    -0.164667818231E+03   -0.70440E+02   -0.56713E+01  2034   0.336E+00    0.891E+02
DAV:  44    -0.166454816439E+03   -0.17870E+01   -0.94104E+00  1890   0.179E+00    0.894E+02
DAV:  45    -0.165161995095E+03    0.12928E+01   -0.16887E+01  2340   0.119E+00    0.893E+02
DAV:  46    -0.198384173398E+03   -0.33222E+02   -0.38925E+01  2088   0.285E+00    0.899E+02
DAV:  47    -0.144828654005E+03    0.53556E+02   -0.42787E+02  1935   0.456E+00    0.899E+02
DAV:  48    -0.166199291575E+03   -0.21371E+02   -0.52743E+01  1818   0.237E+00    0.892E+02
DAV:  49    -0.173599744786E+02    0.14884E+03   -0.29372E+03  1737   0.474E+01    0.928E+02
DAV:  50    -0.167162463873E+03   -0.14980E+03   -0.11113E+02  2007   0.503E+00    0.894E+02
DAV:  51    -0.463002669773E+03   -0.29584E+03   -0.91703E+02  2502   0.399E+01    0.131E+03
DAV:  52    -0.442576604971E+03    0.20426E+02   -0.16143E+02  2088   0.128E+01    0.136E+03
DAV:  53    -0.432595065917E+03    0.99815E+01   -0.16876E+01  2142   0.426E+00    0.137E+03
DAV:  54    -0.428183093033E+03    0.44120E+01   -0.42307E+00  2340   0.164E+00    0.138E+03
DAV:  55    -0.407111150881E+03    0.21072E+02   -0.81424E+00  2322   0.304E+00    0.139E+03
DAV:  56    -0.330889184002E+04   -0.29018E+04   -0.51704E+03  2142   0.995E+01    0.248E+03
DAV:  57    -0.468085483207E+04   -0.13720E+04   -0.22769E+04  2988   0.984E+01    0.955E+03
DAV:  58    -0.208842806288E+05   -0.16203E+05   -0.60175E+04  2853   0.278E+02    0.188E+04
DAV:  59    -0.189844816376E+04    0.18986E+05   -0.82041E+03  2889   0.518E+01    0.116E+03
DAV:  60    -0.200575012671E+04   -0.10730E+03   -0.90974E+02  2547   0.448E+01    0.590E+02
DAV:  61    -0.307751203884E+04   -0.10718E+04   -0.82727E+02  2979   0.432E+01    0.102E+03
DAV:  62    -0.916462981754E+04   -0.60871E+04   -0.33769E+04  2763   0.249E+02    0.119E+04
DAV:  63    -0.543177746927E+04    0.37329E+04   -0.47729E+03  2889   0.690E+01    0.905E+02
DAV:  64    -0.778148642692E+04   -0.23497E+04   -0.19569E+03  2997   0.619E+01    0.174E+04
DAV:  65    -0.856090921894E+04   -0.77942E+03   -0.37859E+03  2997   0.497E+01    0.655E+02
DAV:  66    -0.111463219351E+05   -0.25854E+04   -0.77296E+02  3132   0.556E+01    0.821E+02
DAV:  67    -0.120090086067E+05   -0.86269E+03   -0.45208E+02  3096   0.319E+01    0.821E+02
DAV:  68    -0.148735029586E+05   -0.28645E+04   -0.22654E+04  3222   0.686E+01    0.815E+02
DAV:  69    -0.122169535624E+05    0.26565E+04   -0.62043E+03  3132   0.414E+01    0.817E+02
DAV:  70    -0.124994338216E+05   -0.28248E+03   -0.68756E+02  3195   0.221E+01    0.843E+02
DAV:  71    -0.872783547005E+04    0.37716E+04   -0.40020E+03  2394   0.805E+01    0.151E+03
DAV:  72    -0.673363711039E+04    0.19942E+04   -0.18369E+03  2916   0.664E+01    0.838E+02
DAV:  73    -0.619120530688E+04    0.54243E+03   -0.67070E+02  2844   0.403E+01    0.102E+03
DAV:  74    -0.580219168072E+04    0.38901E+03   -0.19677E+02  2790   0.233E+01    0.909E+02
DAV:  75    -0.559085282491E+04    0.21134E+03   -0.90018E+01  2628   0.141E+01    0.861E+02
DAV:  76    -0.335834195762E+04    0.22325E+04   -0.14124E+02  2340   0.271E+01    0.767E+02
DAV:  77    -0.301767017407E+04    0.34067E+03   -0.16373E+02  2358   0.292E+01    0.696E+02
DAV:  78    -0.141834168529E+06   -0.13882E+06   -0.13415E+06  3114   0.154E+03    0.725E+02
DAV:  79    -0.275556345611E+04    0.13908E+06   -0.13084E+04  2709   0.849E+01    0.730E+02
DAV:  80    -0.308415182618E+04   -0.32859E+03   -0.19327E+03  3123   0.575E+01    0.706E+02
DAV:  81    -0.275111265148E+04    0.33304E+03   -0.14719E+03  2880   0.502E+01    0.777E+02
DAV:  82    -0.306250797469E+04   -0.31140E+03   -0.80278E+02  3024   0.363E+01    0.826E+02
DAV:  83    -0.306386792673E+04   -0.13600E+01   -0.13229E+02  2943   0.130E+01    0.844E+02
DAV:  84    -0.297651722841E+04    0.87351E+02   -0.55959E+01  2718   0.102E+01    0.813E+02
DAV:  85    -0.302378487443E+04   -0.47268E+02   -0.78114E+01  2358   0.129E+01    0.830E+02
DAV:  86    -0.243569993558E+04    0.58808E+03   -0.60228E+03  1881   0.268E+02    0.758E+02
DAV:  87    -0.199883008959E+04    0.43687E+03   -0.30061E+03  2754   0.441E+01    0.731E+02
DAV:  88    -0.104124847591E+05   -0.84137E+04   -0.19645E+05  1710   0.107E+03    0.126E+03
DAV:  89    -0.183527534707E+04    0.85772E+04   -0.34887E+03  2619   0.483E+01    0.742E+02
DAV:  90    -0.183344134595E+04    0.18340E+01   -0.11040E+03  2574   0.266E+01    0.740E+02
DAV:  91    -0.187807011293E+10   -0.18781E+10   -0.19838E+09  2736   0.261E+04BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   632.00003 new  629.25065
    0.168E+04
DAV:  92    -0.625621683578E+04    0.18781E+10   -0.12304E+05  2538   0.491E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   629.25065 new  637.45293
    0.604E+02
DAV:  93    -0.281539173909E+09   -0.28153E+09   -0.72435E+08  2196   0.951E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   637.45293 new  661.63246
    0.245E+03
DAV:  94    -0.229824955939E+11   -0.22701E+11   -0.18367E+11  2070   0.172E+05BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   661.63246 new  566.02140
    0.343E+04
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -2.602944628974540E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -2.602944628974540E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -2.602944628974540E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
 -8.869082298072069E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
 -8.869082298072069E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
 -8.869082298072069E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  9.962614253835719E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  9.962614253835719E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  9.962614253835719E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
 -6.312216195681474E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -4.312402213894517E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
 -6.312216195681474E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -4.312402213894517E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
 -6.312216195681474E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -4.312402213894517E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -3.012117965184948E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -3.012117965184948E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -3.012117965184948E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
 -3.217911346231411E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
 -3.217911346231411E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
 -3.217911346231411E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -2.758808067801883E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -2.758808067801883E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -2.758808067801883E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -6.162486425784918E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -6.162486425784918E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -6.162486425784918E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -5.306601178039882E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -5.306601178039882E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -5.306601178039882E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  3.405808724823489E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -3.154778217528658E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  3.405808724823489E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -3.154778217528658E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  3.405808724823489E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -3.154778217528658E-004
DAV:  95    -0.209175881556E+07    0.22980E+11   -0.27757E+05  2061   0.110E+03BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   566.02140 new  655.26170
    0.246E+03
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  1.052594271756913E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  1.052594271756913E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  1.052594271756913E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  2.218584130745911E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  1.719061853696468E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  2.901640679558237E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.110206624329437E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  2.218584130745911E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  1.719061853696468E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  2.901640679558237E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.110206624329437E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  2.218584130745911E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  1.719061853696468E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  2.901640679558237E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.110206624329437E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  5.815980386429731E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
  2.460180435643542E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           30
  3.716871076912592E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  2.348347355162252E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  3.375243284948386E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  2.384807782399035E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           35
  2.434473800874985E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  4.348907065511765E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  5.815980386429731E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
  2.460180435643542E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           30
  3.716871076912592E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  2.348347355162252E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  3.375243284948386E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  2.384807782399035E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           35
  2.434473800874985E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  4.348907065511765E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  5.815980386429731E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
  2.460180435643542E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           30
  3.716871076912592E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  2.348347355162252E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  3.375243284948386E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  2.384807782399035E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           35
  2.434473800874985E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  4.348907065511765E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  4.452875281514996E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.145842419113186E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  2.805222862410149E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  4.452875281514996E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.145842419113186E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  2.805222862410149E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  4.452875281514996E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.145842419113186E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  2.805222862410149E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  2.188134010187158E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
  4.900555436613756E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  3.699389463943989E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  3.594384731355530E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  3.740193944248873E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  2.768786180371232E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  2.188134010187158E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
  4.900555436613756E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  3.699389463943989E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  3.594384731355530E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  3.740193944248873E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  2.768786180371232E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  2.188134010187158E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
  4.900555436613756E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  3.699389463943989E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  3.594384731355530E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  3.740193944248873E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  2.768786180371232E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  3.323125656790931E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.481194095383993E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.526936675211198E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  3.250544420428577E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  1.534899241214596E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  4.813369986814355E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  3.323125656790931E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.481194095383993E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.526936675211198E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  3.250544420428577E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  1.534899241214596E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  4.813369986814355E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  3.323125656790931E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.481194095383993E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.526936675211198E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  3.250544420428577E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  1.534899241214596E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  4.813369986814355E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  2.220435447776721E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  2.247384944065780E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  2.351793631982003E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  4.092280059269095E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  2.310181667073480E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           35
  5.006548351346665E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  2.220435447776721E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  2.247384944065780E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  2.351793631982003E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  4.092280059269095E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  2.310181667073480E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           35
  5.006548351346665E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  2.220435447776721E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  2.247384944065780E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  2.351793631982003E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  4.092280059269095E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  2.310181667073480E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           35
  5.006548351346665E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  7.484450501852140E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  2.260338632770576E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  9.925011370553239E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  7.484450501852140E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  2.260338632770576E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  9.925011370553239E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  7.484450501852140E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  2.260338632770576E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  9.925011370553239E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  1.078935310204549E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  2.370392815103361E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  2.727273156774167E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  1.078935310204549E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  2.370392815103361E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  2.727273156774167E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           28
  1.078935310204549E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  2.370392815103361E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  2.727273156774167E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  7.919219540853989E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  2.191633116606803E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.651325268633180E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  7.919219540853989E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  2.191633116606803E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.651325268633180E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  7.919219540853989E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  2.191633116606803E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.651325268633180E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           30
  1.702629861874057E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           30
  1.702629861874057E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           30
  1.702629861874057E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  3.813559765592356E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  4.903551560392584E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  9.016498791422696E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  1.127840149429876E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  1.501260148610609E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  3.813559765592356E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  4.903551560392584E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  9.016498791422696E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  1.127840149429876E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  1.501260148610609E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  3.813559765592356E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  4.903551560392584E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  9.016498791422696E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  1.127840149429876E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  1.501260148610609E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  1.262312158181205E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  1.567728380899949E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  1.262312158181205E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  1.567728380899949E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  1.262312158181205E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  1.567728380899949E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  2.231496938750013E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  2.231496938750013E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  2.231496938750013E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  7.689361099603249E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  4.954706713823764E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  8.138196708517327E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  7.689361099603249E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  4.954706713823764E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  8.138196708517327E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  7.689361099603249E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  4.954706713823764E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  8.138196708517327E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  1.335825962521211E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  7.157261503634486E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  1.335825962521211E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  7.157261503634486E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  1.335825962521211E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  7.157261503634486E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  6.334718473486102E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  4.122087924856219E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  6.334718473486102E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  4.122087924856219E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  6.334718473486102E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  4.122087924856219E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  5.628673732910522E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           35
  6.102419548895433E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  5.628673732910522E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           35
  6.102419548895433E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  5.628673732910522E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           35
  6.102419548895433E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.578605093040322E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.578605093040322E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.578605093040322E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.046582890976120E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.046582890976120E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.046582890976120E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  2.270353258751001E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  2.270353258751001E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  2.270353258751001E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  1.094227887274707E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  1.094227887274707E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  1.094227887274707E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  2.388405278673442E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  2.388405278673442E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  2.388405278673442E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
 -1.763230507770865E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
 -1.763230507770865E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
 -1.763230507770865E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            9
  6.731663209594715E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            9
  6.731663209594715E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            9
  6.731663209594715E-005
DAV:  96    -0.565831046120E+05    0.20352E+07   -0.12515E+05  2160   0.456E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   655.26170 new  655.69955
    0.127E+03
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  1.311706382157021E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  1.311706382157021E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  1.311706382157021E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  1.055379074454844E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  1.055379074454844E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  1.055379074454844E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  1.233377515029720E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  1.233377515029720E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  1.233377515029720E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  3.188204836686583E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  3.188204836686583E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  3.188204836686583E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  1.020367623250792E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  1.020367623250792E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  1.020367623250792E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            6
 -1.346150482113081E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            6
 -1.346150482113081E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            6
 -1.346150482113081E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           41
  1.033567697965383E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           41
  1.033567697965383E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           41
  1.033567697965383E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
 -3.357565604216400E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
 -3.357565604216400E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
 -3.357565604216400E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
 -2.505311421673258E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  8.254420098262391E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
 -2.505311421673258E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  8.254420098262391E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
 -2.505311421673258E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  8.254420098262391E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           44
  2.245581688472206E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           44
  2.245581688472206E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           44
  2.245581688472206E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -3.237310373696094E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -3.237310373696094E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -3.237310373696094E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
 -5.600271340812500E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
 -5.457160951788968E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
 -5.600271340812500E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
 -5.457160951788968E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
 -5.600271340812500E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
 -5.457160951788968E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  2.716810144208684E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  2.639533106205408E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  1.540631952920555E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  2.716810144208684E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  2.639533106205408E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  1.540631952920555E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  2.716810144208684E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  2.639533106205408E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  1.540631952920555E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -6.467015222222910E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -2.746066266935608E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -6.467015222222910E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -2.746066266935608E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -6.467015222222910E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -2.746066266935608E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -4.822553064268432E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
 -4.950371108023576E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
 -3.318402534841674E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -4.822553064268432E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
 -4.950371108023576E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
 -3.318402534841674E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -4.822553064268432E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
 -4.950371108023576E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
 -3.318402534841674E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.118993841611692E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.118993841611692E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.118993841611692E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -1.957566351699776E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -1.957566351699776E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -1.957566351699776E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
 -2.751573935147422E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
 -2.751573935147422E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
 -2.751573935147422E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -1.852815210828721E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -1.852815210828721E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -1.852815210828721E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -1.952620918502567E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -1.952620918502567E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -1.952620918502567E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.619454290320729E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.619454290320729E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.619454290320729E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.267861580332492E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.267861580332492E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.267861580332492E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            5
 -1.152352308600261E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
 -1.481263591791405E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            5
 -1.152352308600261E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
 -1.481263591791405E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            5
 -1.152352308600261E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
 -1.481263591791405E-005
DAV:  97    -0.116106075807E+06   -0.59523E+05   -0.46831E+05  1935   0.500E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   655.69955 new  636.73623
    0.625E+03
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  9.711532536119740E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  9.711532536119740E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  9.711532536119740E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  3.575707317747583E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  3.232234329770384E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  3.575707317747583E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  3.232234329770384E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  3.575707317747583E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  3.232234329770384E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  9.781358989937965E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  9.781358989937965E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  9.781358989937965E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  2.184055768043798E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  2.184055768043798E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  2.184055768043798E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  3.317300229030334E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  3.317300229030334E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  3.317300229030334E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
  3.368787813336604E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
  3.368787813336604E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
  3.368787813336604E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  1.911684676986616E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  1.911684676986616E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  1.911684676986616E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  3.194852395304060E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  3.194852395304060E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
  3.194852395304060E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.975718850736078E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.975718850736078E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.975718850736078E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           30
  1.196564469332643E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  2.997946396188378E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           30
  1.196564469332643E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  2.997946396188378E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           30
  1.196564469332643E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  2.997946396188378E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  2.998600071426883E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  2.998600071426883E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  2.998600071426883E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           38
  1.356893022653586E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           42
 -6.909038471601216E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           38
  1.356893022653586E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           42
 -6.909038471601216E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           38
  1.356893022653586E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           42
 -6.909038471601216E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  1.636864173045143E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  1.636864173045143E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  1.636864173045143E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           38
  1.903188725787708E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  2.137281036804125E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
  1.245384120481135E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           44
 -5.967468565015236E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           38
  1.903188725787708E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  2.137281036804125E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
  1.245384120481135E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           44
 -5.967468565015236E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           38
  1.903188725787708E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  2.137281036804125E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
  1.245384120481135E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           44
 -5.967468565015236E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           38
  1.781235373612068E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           38
  1.781235373612068E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           38
  1.781235373612068E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
 -1.340218691473509E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
 -1.340218691473509E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
 -1.340218691473509E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.804281964291570E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.804281964291570E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.804281964291570E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
 -2.570441259549396E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
 -2.570441259549396E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
 -2.570441259549396E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  7.167394782514442E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           45
 -3.425857206258702E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  7.167394782514442E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           45
 -3.425857206258702E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  7.167394782514442E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           45
 -3.425857206258702E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
 -1.056831430277274E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
 -1.056831430277274E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
 -1.056831430277274E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
 -1.913175507877914E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
 -1.913175507877914E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           29
 -1.913175507877914E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
  1.307668583089970E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
  1.307668583089970E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           43
  1.307668583089970E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.969587306498030E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.969587306498030E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.969587306498030E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  1.202578490432734E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  1.202578490432734E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  1.202578490432734E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.104320353730351E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.104320353730351E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.104320353730351E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.197941430926838E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.096776808123684E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.197941430926838E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.096776808123684E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.197941430926838E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.096776808123684E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -1.425600355700073E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -1.425600355700073E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -1.425600355700073E-005
DAV:  98    -0.884619645733E+05    0.27644E+05   -0.49000E+05  2565   0.270E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   636.73623 new  678.88396
    0.624E+02
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -1.808257307165550E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -1.808257307165550E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -1.808257307165550E-005
DAV:  99    -0.676843640218E+05    0.20778E+05   -0.28459E+05  2097   0.207E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   678.88396 new  632.27882
    0.665E+02
 WARNING: Sub-Space-Matrix is not hermitian in DAV            1
 -1.694304316885051E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            3
  2.624991633331964E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            9
  2.113512784562925E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            1
 -1.694304316885051E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            3
  2.624991633331964E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            9
  2.113512784562925E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            1
 -1.694304316885051E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            3
  2.624991633331964E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            9
  2.113512784562925E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
  1.260476348852175E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
  1.260476348852175E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
  1.260476348852175E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            1
  9.106941820657126E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            1
  9.106941820657126E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            1
  9.106941820657126E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  0.555348945083274     
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  0.461933938988248     
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  0.555348945083274     
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  0.461933938988248     
 WARNING: Sub-Space-Matrix is not hermitian in DAV           31
  0.555348945083274     
 WARNING: Sub-Space-Matrix is not hermitian in DAV           33
  0.461933938988248     
 WARNING: Sub-Space-Matrix is not hermitian in DAV            4
 -8.602198237570523E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
  2.329373826707938E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            4
 -8.602198237570523E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
  2.329373826707938E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            4
 -8.602198237570523E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
  2.329373826707938E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            8
 -5.463113557757720E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            8
 -5.463113557757720E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            8
 -5.463113557757720E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  5.905066172792148E-002
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  5.905066172792148E-002
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  5.905066172792148E-002
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  6.088773765286260E-002
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  6.088773765286260E-002
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  6.088773765286260E-002
DAV: 100    -0.165270211404E+13   -0.16527E+13   -0.14863E+13  3096   0.255E+04BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   632.27882 new  638.08392
    0.148E+04
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
 -1.640436027411100E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
 -1.640436027411100E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
 -1.640436027411100E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.669017816382740E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.669017816382740E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.669017816382740E-005
DAV: 101    -0.361133016978E+05    0.16527E+13   -0.80504E+04  2259   0.492E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   638.08392 new  696.64631
    0.701E+02
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  1.375168327898231E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  1.375168327898231E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           34
  1.375168327898231E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  1.148841822648021E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  1.148841822648021E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  1.148841822648021E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  1.385614310438092E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  1.385614310438092E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           40
  1.385614310438092E-005
DAV: 102    -0.899937611009E+05   -0.53880E+05   -0.58474E+05  2277   0.263E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   696.64631 new  651.43401
    0.564E+02
DAV: 103    -0.725674981187E+05    0.17426E+05   -0.95205E+03  1818   0.215E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   651.43401 new  615.85294
    0.637E+02
DAV: 104    -0.821102237886E+07   -0.81385E+07   -0.11789E+06  1809   0.227E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   615.85294 new  571.05508
    0.739E+02
DAV: 105    -0.270261245362E+08   -0.18815E+08   -0.60548E+06  1782   0.250E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   571.05508 new  566.43695
    0.847E+02
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.195457312662297E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  2.536544820080887E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.195457312662297E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  2.536544820080887E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.195457312662297E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  2.536544820080887E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.632538021672748E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  3.144404043477243E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.632538021672748E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  3.144404043477243E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.632538021672748E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  3.144404043477243E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  3.325020414924319E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  3.325020414924319E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  3.325020414924319E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           41
  4.178288829755169E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           41
  4.178288829755169E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           41
  4.178288829755169E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.593372957289269E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.593372957289269E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.593372957289269E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  2.614460815202675E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  2.614460815202675E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
  2.614460815202675E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           41
  3.881058023277710E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           41
  3.881058023277710E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           41
  3.881058023277710E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  6.892667371866411E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  6.892667371866411E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  6.892667371866411E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -6.005928415860417E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -6.021342678047476E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
 -1.430537315608302E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -6.005928415860417E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -6.021342678047476E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
 -1.430537315608302E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -6.005928415860417E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -6.021342678047476E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
 -1.430537315608302E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.545802054744881E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.545802054744881E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.545802054744881E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.255967877807882E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -2.864848000593669E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.094086715673215E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.255967877807882E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -2.864848000593669E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.094086715673215E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.255967877807882E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -2.864848000593669E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.094086715673215E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.219098122542855E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  2.263925873541356E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.219098122542855E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  2.263925873541356E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.219098122542855E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  2.263925873541356E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  3.605775567807097E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  2.968973062962178E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  3.605775567807097E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  2.968973062962178E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  4.918187528648119E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  1.577886289184274E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  3.605775567807097E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  2.968973062962178E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  4.918187528648119E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  1.577886289184274E-004
  4.918187528648119E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  1.577886289184274E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -5.152264675663633E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  4.386432761666921E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -5.152264675663633E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  4.386432761666921E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -5.152264675663633E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  4.386432761666921E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  6.031344785509429E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -2.460953382307985E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  6.031344785509429E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -2.460953382307985E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  6.031344785509429E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -2.460953382307985E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -2.357649563485873E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -2.357649563485873E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -2.357649563485873E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  5.699400361193350E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  5.699400361193350E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  5.699400361193350E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  9.273942187908976E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  4.780574928600557E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  9.273942187908976E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  4.780574928600557E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  9.273942187908976E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  4.780574928600557E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.156454380879892E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.156454380879892E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.156454380879892E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -2.391674760629780E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -2.391674760629780E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -2.391674760629780E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
 -4.054722180038929E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
 -4.054722180038929E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
 -4.054722180038929E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  2.175902992457694E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  2.175902992457694E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  2.175902992457694E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -4.839349755875483E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -4.839349755875483E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -4.839349755875483E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -2.483801424619168E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -2.483801424619168E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -2.483801424619168E-004
DAV: 106    -0.391817581310E+07    0.23108E+08   -0.20873E+06  1971   0.456E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   566.43695 new  530.69579
    0.921E+02
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
 -1.142933973650904E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
 -1.142933973650904E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
 -1.142933973650904E-005
DAV: 107    -0.259170936371E+07    0.13265E+07   -0.56860E+04  1863   0.473E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   530.69579 new  527.24573
    0.102E+03
DAV: 108    -0.127200474481E+08   -0.10128E+08   -0.93206E+06  1917   0.497E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   527.24573 new  487.06526
    0.471E+03
DAV: 109    -0.154822038388E+08   -0.27622E+07   -0.26048E+07  2385   0.586E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   487.06526 new  485.87914
    0.935E+04
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -1.024114838504970E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -1.024114838504970E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -1.024114838504970E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -1.582668215793077E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -1.582668215793077E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 -1.582668215793077E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -8.167558301589950E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -8.167558301589950E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -8.167558301589950E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
 -1.890359943567199E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
 -1.890359943567199E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           32
 -1.890359943567199E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -3.980952390653005E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -3.980952390653005E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -3.980952390653005E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  1.201136856759012E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  1.201136856759012E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  1.201136856759012E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  5.770589204374144E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  5.770589204374144E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  5.770589204374144E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
 -2.997202054323577E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
 -2.997202054323577E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
 -2.997202054323577E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -8.800778249273887E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
 -5.879440163933347E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -8.800778249273887E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
 -5.879440163933347E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -8.800778249273887E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
 -5.879440163933347E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -1.385438245772225E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -2.203656377454923E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -1.385438245772225E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -2.203656377454923E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -1.385438245772225E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -2.203656377454923E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  1.547846099629429E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  1.547846099629429E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  1.547846099629429E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  6.111506704256396E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  6.111506704256396E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  6.111506704256396E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -5.454116789919859E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -5.454116789919859E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -5.454116789919859E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.701349413756068E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -4.335301352833445E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.701349413756068E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -4.335301352833445E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.701349413756068E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
 -4.335301352833445E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  6.426382098720574E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  6.426382098720574E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
  6.426382098720574E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.404661989724386E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.404661989724386E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
 -1.404661989724386E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -3.828782104143982E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -1.041087028807570E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -3.828782104143982E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -1.041087028807570E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
 -3.828782104143982E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
 -1.041087028807570E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  6.301186050533046E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  6.301186050533046E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  6.301186050533046E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            2
  3.387514643253704E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            5
 -3.187639739818686E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            2
  3.387514643253704E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            5
 -3.187639739818686E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            2
  3.387514643253704E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            5
 -3.187639739818686E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  3.698713310387910E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  5.767418908393110E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  3.698713310387910E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  5.767418908393110E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  3.698713310387910E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  5.767418908393110E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -1.418378495927014E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -1.418378495927014E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -1.418378495927014E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  8.355835246514201E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  8.355835246514201E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  8.355835246514201E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  2.964935925097504E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  2.964935925097504E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  2.964935925097504E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
 -2.363495789672474E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
 -2.363495789672474E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
 -2.363495789672474E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  1.644783431426736E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  1.644783431426736E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  1.644783431426736E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
 -5.316111762264507E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
 -5.316111762264507E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
 -5.316111762264507E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  8.594754480611790E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  8.594754480611790E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  8.594754480611790E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  1.603560462877021E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  1.603560462877021E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  3.409679127793958E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  1.603560462877021E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  3.409679127793958E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  3.409679127793958E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -1.556263118542990E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  7.653371919689031E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
 -6.900097780059254E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -1.556263118542990E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  7.653371919689031E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
 -6.900097780059254E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -1.556263118542990E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  7.653371919689031E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           24
 -6.900097780059254E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
 -1.214360903500016E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
 -1.214360903500016E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           36
 -1.214360903500016E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  1.489599932178566E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.263357965281352E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  1.489599932178566E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.263357965281352E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  1.489599932178566E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.263357965281352E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  1.007639627293256E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.355873589890459E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  1.007639627293256E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.355873589890459E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  1.007639627293256E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.355873589890459E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
 -3.956736750172243E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
 -3.956736750172243E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
 -3.956736750172243E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.877711261631806E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.148341559132211E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.877711261631806E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.148341559132211E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.877711261631806E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.148341559132211E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  2.409529846131862E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  4.751423808872993E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  2.409529846131862E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  4.751423808872993E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  2.409529846131862E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           25
  4.751423808872993E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.006439216823241E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.006439216823241E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.006439216823241E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.391375758429662E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.106359367065597E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.391375758429662E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.106359367065597E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.391375758429662E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  2.106359367065597E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  2.625118215069734E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  2.625118215069734E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  2.625118215069734E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  2.190797950257564E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  2.190797950257564E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  2.190797950257564E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.169903029603937E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.169903029603937E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.169903029603937E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  4.486080300054531E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  4.486080300054531E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  4.486080300054531E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  3.531841851614816E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  3.531841851614816E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  3.531841851614816E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.216324676995891E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  3.862791797039422E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  3.734625553291297E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.216324676995891E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  3.862791797039422E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  3.734625553291297E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
  1.216324676995891E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  3.862791797039422E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  3.734625553291297E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  9.982886441044767E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  9.982886441044767E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  9.982886441044767E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  2.502103161853967E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  3.281234584896579E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.270350620501603E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  3.011521122512018E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  2.502103161853967E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  3.281234584896579E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.270350620501603E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  3.011521122512018E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  2.502103161853967E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  3.281234584896579E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  1.270350620501603E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           18
  3.011521122512018E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  4.194461000074061E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  4.194461000074061E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           19
  4.194461000074061E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  1.602686412680345E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.771195604557484E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.396838249610339E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  4.752781652373187E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  2.420890254109528E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  1.602686412680345E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.771195604557484E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.396838249610339E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  4.752781652373187E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  2.420890254109528E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
  1.602686412680345E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.771195604557484E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  1.396838249610339E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  4.752781652373187E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  2.420890254109528E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  1.248737350162762E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  1.248737350162762E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           26
  1.248737350162762E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.193884337840406E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  4.801364826259522E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.579368694706239E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.193884337840406E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  4.801364826259522E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.579368694706239E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.193884337840406E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  4.801364826259522E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.579368694706239E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  3.665257259297987E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  3.665257259297987E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.047478149423869E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  3.665257259297987E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           23
  1.047478149423869E-003
  1.047478149423869E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  7.502374271346389E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  7.502374271346389E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  7.502374271346389E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  2.919721439489638E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  1.838398315495559E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  2.919721439489638E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  1.838398315495559E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
  2.919721439489638E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           21
  1.838398315495559E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  2.404124656033312E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.569576428358346E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.082681383579839E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  2.404124656033312E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.569576428358346E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.082681383579839E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  2.404124656033312E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           14
  1.569576428358346E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           17
  1.082681383579839E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.413654926242305E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.413654926242305E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           11
  2.413654926242305E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  7.408438322219041E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  7.408438322219041E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
  7.408438322219041E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -4.315679910078781E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  2.939136194412044E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  7.916046920849764E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -4.315679910078781E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  2.939136194412044E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  7.916046920849764E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -4.315679910078781E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           13
  2.939136194412044E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  7.916046920849764E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -4.187957420942999E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -4.187957420942999E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
 -4.187957420942999E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
 -3.125570969647927E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
 -3.125570969647927E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           20
 -3.125570969647927E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  9.517463517507604E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  9.517463517507604E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
  9.517463517507604E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.620973809852225E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.620973809852225E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           16
  1.620973809852225E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -3.539350580496277E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -3.539350580496277E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           12
 -3.539350580496277E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -7.442918865499206E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -7.442918865499206E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           22
 -7.442918865499206E-003
DAV: 110    -0.201664624507E+07    0.13466E+08   -0.41838E+05  2088   0.124E+03BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   485.87914 new  555.09505
    0.262E+03
DAV: 111    -0.224459235030E+07   -0.22795E+06   -0.25912E+05  1836   0.571E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   555.09505 new  489.63608
    0.163E+04
DAV: 112    -0.202571330376E+06    0.20420E+07   -0.63977E+04  1701   0.600E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   489.63608 new  483.23253
    0.152E+03
DAV: 113    -0.106379188549E+08   -0.10435E+08   -0.16765E+05  1782   0.503E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   483.23253 new  519.12164
    0.135E+03
DAV: 114    -0.270242953976E+07    0.79355E+07   -0.60364E+06  1764   0.559E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   519.12164 new  485.89218
    0.138E+03
DAV: 115    -0.272110702576E+08   -0.24509E+08   -0.51102E+07  1917   0.745E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   485.89218 new  461.44037
    0.481E+03
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
 -2.234308909180808E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
 -2.234308909180808E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            7
 -2.234308909180808E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
 -4.924147983933917E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
 -4.924147983933917E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           27
 -4.924147983933917E-003
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -6.982250266756084E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -6.982250266756084E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV           10
 -6.982250266756084E-004
 WARNING: Sub-Space-Matrix is not hermitian in DAV            2
 -2.604224611607252E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            2
 -2.604224611607252E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV            2
 -2.604224611607252E-005
DAV: 116    -0.549991798075E+07    0.21711E+08   -0.70931E+04  1899   0.546E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   461.44037 new  494.53787
    0.142E+03
DAV: 117    -0.588648938836E+07   -0.38657E+06   -0.18579E+06  1998   0.522E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   494.53787 new  517.99309
    0.163E+03
DAV: 118    -0.708656121131E+07   -0.12001E+07   -0.10131E+06  2115   0.574E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   517.99309 new  482.50655
    0.142E+03
DAV: 119    -0.694224703779E+07    0.14431E+06   -0.21363E+06  2421   0.624E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   482.50655 new  439.87038
    0.159E+03
DAV: 120    -0.173837265399E+06    0.67684E+07   -0.51175E+04  1755   0.732E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   439.87038 new  454.12838
    0.160E+03
DAV: 121    -0.181364078526E+08   -0.17963E+08   -0.42183E+04  2070   0.663E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   454.12838 new  388.93841
    0.159E+03
DAV: 122    -0.191155662050E+08   -0.97916E+06   -0.34102E+06  2205   0.579E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   388.93841 new  438.76948
    0.158E+03
DAV: 123    -0.207053533881E+06    0.18909E+08   -0.20201E+05  2214   0.606E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   438.76948 new  454.86717
    0.149E+03
DAV: 124    -0.267335158162E+08   -0.26526E+08   -0.47847E+04  2133   0.731E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   454.86717 new  375.02651
    0.150E+03
DAV: 125    -0.260048059818E+06    0.26473E+08   -0.52847E+04  2124   0.652E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   375.02651 new  451.68579
    0.147E+03
DAV: 126    -0.495144066191E+08   -0.49254E+08   -0.19503E+07  2340   0.829E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   451.68579 new  429.51904
    0.169E+03
DAV: 127    -0.345621111361E+08    0.14952E+08   -0.63941E+04  2304   0.824E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   429.51904 new  388.49670
    0.168E+03
DAV: 128    -0.367835054622E+08   -0.22214E+07   -0.13547E+06  2322   0.639E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   388.49670 new  494.99366
    0.163E+03
DAV: 129    -0.143868511328E+06    0.36640E+08   -0.51883E+04  2250   0.706E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   494.99366 new  525.93415
    0.154E+03
DAV: 130    -0.935000727347E+07   -0.92061E+07   -0.22197E+05  1962   0.728E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   525.93415 new  489.48080
    0.156E+03
DAV: 131    -0.671307645903E+08   -0.57781E+08   -0.22425E+07  1746   0.823E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   489.48080 new  484.69499
    0.162E+03
DAV: 132    -0.108222811895E+09   -0.41092E+08   -0.67168E+04  1719   0.114E+03BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   484.69499 new  482.14749
    0.167E+03
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  8.100491518657538E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  8.100491518657538E-005
 WARNING: Sub-Space-Matrix is not hermitian in DAV           15
  8.100491518657538E-005
DAV: 133    -0.496184357789E+07    0.10326E+09   -0.22572E+07  2313   0.654E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   482.14749 new  528.24432
    0.154E+03
DAV: 134    -0.112569814508E+12   -0.11256E+12   -0.42600E+11  2358   0.104E+05BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   528.24432 new  540.58874
    0.211E+03
DAV: 135    -0.276361397224E+06    0.11257E+12   -0.16526E+05  1944   0.897E+02BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   540.58874 new  556.38252
    0.192E+03
DAV: 136    -0.188546050497E+10   -0.18852E+10   -0.18629E+10  2349   0.121E+04BRMIX: very serious problems
 the old and the new charge density differ
 old charge density:   556.38252 new  500.91664
    0.711E+03
 -----------------------------------------------------------------------------
|                                                                             |
|     EEEEEEE  RRRRRR   RRRRRR   OOOOOOO  RRRRRR      ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     E        R     R  R     R  O     O  R     R     ###     ###     ###     |
|     EEEEE    RRRRRR   RRRRRR   O     O  RRRRRR       #       #       #      |
|     E        R   R    R   R    O     O  R   R                               |
|     E        R    R   R    R   O     O  R    R      ###     ###     ###     |
|     EEEEEEE  R     R  R     R  OOOOOOO  R     R     ###     ###     ###     |
|                                                                             |
|     ERROR FEXCP: supplied Exchange-correletion table                        |
|      is too small, maximal index : 4676                                     |
|                                                                             |
|       ---->  I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <----       |
|                                                                             |
 -----------------------------------------------------------------------------

*****************************
Error running VASP parallel with MPI

#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.58-32000-task167424"
export PATH="/home/user/MD/Linux-x86_64/IntelMPI5/bin:$PATH"
export LD_LIBRARY_PATH="$LD_LIBRARY_PATH:/home/user/MD/Linux-x86_64/IntelMPI5/lib:/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64"
"/home/user/MD/Linux-x86_64/IntelMPI5/bin/mpirun" -r ssh  -np 3 "/home/user/MD/TaskServer/Tools/vasp-gpu6.2.1/Linux-x86_64/vasp_gpu"

1
1
1
*****************************