Using device 1 (rank 1, local rank 1, local size 3) : Tesla P100-PCIE-12GB
Using device 2 (rank 2, local rank 2, local size 3) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-12GB
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 SiH O
POSCAR found : 3 types and 35 ions
-----------------------------------------------------------------------------
| |
| 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 !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
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 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
creating 32 CUFFT plans with grid size 54 x 96 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.985964609084E+03 0.98596E+03 -0.38209E+04 1680 0.778E+02
DAV: 2 0.411415792023E+03 -0.57455E+03 -0.54087E+03 2280 0.151E+02
DAV: 3 0.310059624430E+03 -0.10136E+03 -0.92396E+02 2586 0.539E+01
DAV: 4 0.298372758106E+03 -0.11687E+02 -0.11098E+02 2577 0.177E+01
DAV: 5 0.297967141125E+03 -0.40562E+00 -0.40152E+00 2280 0.383E+00 0.105E+03
DAV: 6 0.299269490194E+03 0.13023E+01 -0.67833E+02 2427 0.535E+01 0.453E+02
DAV: 7 0.342932714176E+03 0.43663E+02 -0.26872E+02 2466 0.413E+01 0.206E+02
DAV: 8 0.370010069702E+03 0.27077E+02 -0.18407E+02 2502 0.350E+01 0.306E+02
DAV: 9 0.367024491285E+03 -0.29856E+01 -0.47260E+01 2388 0.117E+01 0.328E+02
DAV: 10 0.370969761924E+03 0.39453E+01 -0.57551E+00 2361 0.519E+00 0.340E+02
DAV: 11 0.368416230972E+03 -0.25535E+01 -0.14195E+01 2073 0.722E+00 0.346E+02
DAV: 12 0.359232820036E+03 -0.91834E+01 -0.40388E+01 2073 0.117E+01 0.348E+02
DAV: 13 0.389844498711E+03 0.30612E+02 -0.15459E+02 1893 0.287E+01 0.348E+02
DAV: 14 0.422298379936E+03 0.32454E+02 -0.21084E+02 2079 0.332E+01 0.415E+02
DAV: 15 0.423678217868E+03 0.13798E+01 -0.34097E+01 2568 0.126E+01 0.382E+02
DAV: 16 0.423467831363E+03 -0.21039E+00 -0.38718E+00 2145 0.497E+00 0.387E+02
DAV: 17 0.427026033977E+03 0.35582E+01 -0.24044E+00 2028 0.370E+00 0.397E+02
DAV: 18 -0.100930042877E+04 -0.14363E+04 -0.95064E+03 2415 0.166E+02 0.932E+02
DAV: 19 0.196258623690E+03 0.12056E+04 -0.59860E+02 2376 0.380E+01 0.157E+03
DAV: 20 -0.110850588007E+04 -0.13048E+04 -0.11880E+03 2334 0.819E+01 0.881E+02
DAV: 21 -0.132590915840E+05 -0.12151E+05 -0.98286E+04 2445 0.673E+02 0.829E+03
DAV: 22 0.460055296265E+03 0.13719E+05 -0.34827E+03 1839 0.476E+01 0.405E+02
DAV: 23 -0.741939537723E+03 -0.12020E+04 -0.90763E+03 2307 0.154E+02 0.203E+03
DAV: 24 -0.247939251564E+07 -0.24787E+07 -0.34887E+06 2319 0.784E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 136.00000 new 135.99808
0.122E+04
DAV: 25 -0.227357382497E+04 0.24771E+07 -0.19530E+04 2385 0.421E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 135.99808 new 136.00000
0.122E+04
DAV: 26 0.445982771527E+03 0.27196E+04 -0.26631E+03 2157 0.474E+01 0.414E+02
DAV: 27 -0.900062422698E+03 -0.13460E+04 -0.11289E+04 2646 0.143E+02 0.678E+03
DAV: 28 0.485370435260E+03 0.13854E+04 -0.20841E+03 2034 0.486E+01 0.451E+02
DAV: 29 0.461102333559E+03 -0.24268E+02 -0.54790E+01 2166 0.145E+01 0.456E+02
DAV: 30 0.512707661784E+03 0.51605E+02 -0.77429E+03 1749 0.151E+03 0.101E+03
DAV: 31 0.469392376334E+03 -0.43315E+02 -0.17593E+02 1893 0.234E+01 0.456E+02
DAV: 32 0.493692256609E+03 0.24300E+02 -0.71569E+01 1929 0.189E+01 0.489E+02
DAV: 33 0.503731213133E+03 0.10039E+02 -0.32230E+01 2196 0.969E+00 0.501E+02
DAV: 34 -0.194234343748E+06 -0.19474E+06 -0.43740E+05 2133 0.653E+02 0.124E+04
DAV: 35 -0.384707882386E+04 0.19039E+06 -0.99892E+04 2415 0.935E+02 0.329E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
2.795883244680070E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
3.233957128069900E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
2.795883244680070E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
3.233957128069900E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
2.795883244680070E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
3.233957128069900E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
3.234325881432046E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
3.400454101147001E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
3.364991020181279E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
3.234325881432046E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
3.400454101147001E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
3.364991020181279E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
3.234325881432046E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
3.400454101147001E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
3.364991020181279E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.092549007090498E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.092549007090498E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.092549007090498E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.755980166977817E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.755980166977817E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.755980166977817E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
4.558041815324647E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
4.558041815324647E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
4.558041815324647E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-5.585441402482791E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-5.585441402482791E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-5.585441402482791E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-4.815897310899738E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.234327004944091E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-4.815897310899738E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.234327004944091E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-4.815897310899738E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.234327004944091E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.338173309310754E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.861526932275311E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-5.895327365712657E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.215189882581158E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.338173309310754E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.861526932275311E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-5.895327365712657E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.215189882581158E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.338173309310754E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.861526932275311E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-5.895327365712657E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.215189882581158E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-1.047148304229844E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-4.287388493441736E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-6.283018682218089E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-9.309790578829679E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-6.862794740834250E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-1.047148304229844E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-4.287388493441736E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-6.283018682218089E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-9.309790578829679E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-6.862794740834250E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-1.047148304229844E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-4.287388493441736E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-6.283018682218089E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-9.309790578829679E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-6.862794740834250E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.839422715230007E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-6.751682682995991E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.839422715230007E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-6.751682682995991E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.839422715230007E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-6.751682682995991E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-2.595714968659768E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-2.595714968659768E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-2.595714968659768E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.597855276637009E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
6.478682801957075E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
6.059095936069091E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
7.340056326762794E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.597855276637009E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
6.478682801957075E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
6.059095936069091E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
7.340056326762794E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.597855276637009E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
6.478682801957075E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
6.059095936069091E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
7.340056326762794E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.265331281040311E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.407810669853039E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.194845108338826E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
1.619736749532627E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.492402312625736E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.549825970347508E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.491482135661360E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.265331281040311E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.407810669853039E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.194845108338826E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
1.619736749532627E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.492402312625736E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.549825970347508E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.491482135661360E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.265331281040311E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.407810669853039E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.194845108338826E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
1.619736749532627E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.492402312625736E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.549825970347508E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.491482135661360E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.326310266312343E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
1.515275679731887E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
1.571041209708657E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
1.607006640062075E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.299999705350880E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.692388392196542E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
1.556165583192043E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
1.606063668455364E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.563892499545156E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.326310266312343E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
1.515275679731887E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
1.571041209708657E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
1.607006640062075E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.299999705350880E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.692388392196542E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
1.556165583192043E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
1.606063668455364E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.563892499545156E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.326310266312343E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
1.515275679731887E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
1.571041209708657E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
1.607006640062075E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.299999705350880E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
1.692388392196542E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
1.556165583192043E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
1.606063668455364E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.563892499545156E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
1.338479743852168E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
1.539450527393918E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
1.612616149756817E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
1.634670555638886E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
1.332299974372103E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
1.707999842876513E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
1.570786253622292E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
1.615597470454640E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
1.575121623435405E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
1.338479743852168E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
1.539450527393918E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
1.612616149756817E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
1.634670555638886E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
1.332299974372103E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
1.707999842876513E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
1.570786253622292E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
1.615597470454640E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
1.575121623435405E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
1.338479743852168E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
1.539450527393918E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
1.612616149756817E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
1.634670555638886E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
1.332299974372103E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
1.707999842876513E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
1.570786253622292E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
1.615597470454640E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
1.575121623435405E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.159123445891995E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.159123445891995E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.159123445891995E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
5.551412109559270E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
5.551412109559270E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
5.551412109559270E-005
DAV: 36 -0.113059813371E+07 -0.11268E+07 -0.25644E+05 2613 0.152E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 135.99973 new 136.29060
0.132E+04
DAV: 37 -0.393532805473E+03 0.11302E+07 -0.11944E+04 2124 0.190E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 136.29060 new 141.51055
0.544E+02
DAV: 38 0.470897294563E+03 0.86443E+03 -0.46405E+02 2085 0.480E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 141.51055 new 139.55660
0.523E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.716106067267694E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.716106067267694E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.716106067267694E-005
DAV: 39 0.519644505651E+03 0.48747E+02 -0.18909E+02 2511 0.452E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 139.55660 new 137.76350
0.720E+02
DAV: 40 -0.114281171318E+05 -0.11948E+05 -0.50684E+04 2124 0.400E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 137.76350 new 159.37113
0.357E+04
DAV: 41 -0.685984797897E+03 0.10742E+05 -0.12191E+05 2112 0.309E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 159.37113 new 153.56166
0.454E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.100299758138049E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.100299758138049E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.100299758138049E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
4.139028630674728E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
4.139028630674728E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
4.139028630674728E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.928498030186257E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
4.225752091696471E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.928498030186257E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
4.225752091696471E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.928498030186257E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
4.225752091696471E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
4.077031679485754E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
4.991453317531393E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
4.077031679485754E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
4.991453317531393E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
4.077031679485754E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
4.991453317531393E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
3.432415685393948E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.487319474890548E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
3.432415685393948E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.487319474890548E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
3.432415685393948E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.487319474890548E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-1.950336558676510E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.916465381455019E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-1.950336558676510E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.916465381455019E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-1.950336558676510E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.916465381455019E-005
DAV: 42 0.257029695601E+03 0.94301E+03 -0.37021E+03 2292 0.131E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 153.56166 new 148.73329
0.658E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
9.361322728226540E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
9.361322728226540E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
9.361322728226540E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-8.713377921658380E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-5.344811705884190E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-8.713377921658380E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-5.344811705884190E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-8.713377921658380E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-5.344811705884190E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
2.064023397931971E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
2.064023397931971E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
2.064023397931971E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-6.717998397284274E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-6.808627143263709E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-6.717998397284274E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-6.808627143263709E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-6.717998397284274E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-6.808627143263709E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-1.642710839800219E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-1.642710839800219E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-1.642710839800219E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
1.713630823623943E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.436918896826526E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
8.003887146658356E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
1.713630823623943E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.436918896826526E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
8.003887146658356E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
1.713630823623943E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.436918896826526E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
8.003887146658356E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-9.692328027321593E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.220873993616851E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-8.377567306350669E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-9.692328027321593E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.220873993616851E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-8.377567306350669E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-9.692328027321593E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.220873993616851E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-8.377567306350669E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-7.935222362858709E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.461747468037774E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-5.563820353041458E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-1.134499414509795E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-7.935222362858709E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.461747468037774E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-5.563820353041458E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-1.134499414509795E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-7.935222362858709E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-4.461747468037774E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-5.563820353041458E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-1.134499414509795E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-6.995015551227550E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.860314339143248E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-2.649494989633695E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.982553955177106E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-6.995015551227550E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.860314339143248E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-2.649494989633695E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.982553955177106E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-6.995015551227550E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.860314339143248E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-2.649494989633695E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-4.982553955177106E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-9.112687308357973E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-9.592558712851006E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-8.548779734359345E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-8.399440920953173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
2.412946525753583E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-4.274579736387337E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-9.112687308357973E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-9.592558712851006E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-8.548779734359345E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-8.399440920953173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
2.412946525753583E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-4.274579736387337E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-9.112687308357973E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-9.592558712851006E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-8.548779734359345E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-8.399440920953173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
2.412946525753583E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-4.274579736387337E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.121053270340082E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.603322633287272E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.121053270340082E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.603322633287272E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.121053270340082E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.603322633287272E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-2.156936855322075E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.232182062666391E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-1.916702165323291E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.554308858250109E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.236686667687764E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.525177972340536E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.908120075594068E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-2.156936855322075E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.232182062666391E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-1.916702165323291E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.554308858250109E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.236686667687764E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.525177972340536E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.908120075594068E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-2.156936855322075E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.232182062666391E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-1.916702165323291E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.554308858250109E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.236686667687764E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-3.525177972340536E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.908120075594068E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-2.134700865913177E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.904955700807981E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-2.170284390237983E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.696946491170553E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.298680265072563E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-1.385852100799777E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-3.463825076431021E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.359139335292810E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.944616854185129E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-2.134700865913177E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.904955700807981E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-2.170284390237983E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.696946491170553E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.298680265072563E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-1.385852100799777E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-3.463825076431021E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.359139335292810E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.944616854185129E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-2.134700865913177E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-4.904955700807981E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
-2.170284390237983E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.696946491170553E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-5.298680265072563E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-1.385852100799777E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-3.463825076431021E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-4.359139335292810E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.944616854185129E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-1.457445018135365E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-1.679307643533740E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-1.287958603373798E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-4.022267895644027E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-9.701282142750410E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-2.748130128360994E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-3.794315519473861E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-1.917574642653358E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-1.457445018135365E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-1.679307643533740E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-1.287958603373798E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-4.022267895644027E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-9.701282142750410E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-2.748130128360994E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-3.794315519473861E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-1.917574642653358E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-1.457445018135365E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-1.679307643533740E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-1.287958603373798E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-4.022267895644027E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-9.701282142750410E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-2.748130128360994E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-3.794315519473861E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
-1.917574642653358E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.116437090935345E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-8.541656902484564E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.116437090935345E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-8.541656902484564E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.116437090935345E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-8.541656902484564E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.050372861794428E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.054076807973573E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-1.255886906050715E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.050372861794428E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.054076807973573E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-1.255886906050715E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.050372861794428E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.054076807973573E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-1.255886906050715E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-8.541715291641164E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-9.467884134668706E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.015268238505656E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.029785335335616E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.369615159466309E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-8.541715291641164E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-9.467884134668706E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.015268238505656E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.029785335335616E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.369615159466309E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-8.541715291641164E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-9.467884134668706E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.015268238505656E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-1.029785335335616E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-1.369615159466309E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-7.845009751628331E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-7.420730187478798E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-1.110937974438724E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-9.764512585481125E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-1.403928108750804E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-7.845009751628331E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-7.420730187478798E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-1.110937974438724E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-9.764512585481125E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-1.403928108750804E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-7.845009751628331E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
-7.420730187478798E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-1.110937974438724E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-9.764512585481125E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-1.403928108750804E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
3.097728772776282E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
3.097728772776282E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
3.097728772776282E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
4.040401488626618E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.787141375485466E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
4.040401488626618E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.787141375485466E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
4.040401488626618E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.787141375485466E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-8.901311709388415E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-8.901311709388415E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-8.901311709388415E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-0.100973027049668
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-0.100973027049668
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
-0.100973027049668
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-0.102669941788765
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-0.102669941788765
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-0.102669941788765
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
2.365020774419248E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
2.365020774419248E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
2.365020774419248E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-5.774980889353698E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-3.035913867913118E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-2.416655988034861E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.785587671918166E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-3.108243317263500E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.470387399217259E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-5.774980889353698E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-3.035913867913118E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-2.416655988034861E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.785587671918166E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-3.108243317263500E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.470387399217259E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-5.774980889353698E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-3.035913867913118E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-2.416655988034861E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.785587671918166E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-3.108243317263500E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.470387399217259E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
5.644967295351841E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-2.264730224750539E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.191726053849017E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.338158180363558E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
5.644967295351841E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-2.264730224750539E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.191726053849017E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.338158180363558E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
5.644967295351841E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-2.264730224750539E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.191726053849017E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.338158180363558E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-7.017966545271911E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-3.941602293344174E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.060456073328197E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-7.017966545271911E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-3.941602293344174E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.060456073328197E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-7.017966545271911E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-3.941602293344174E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.060456073328197E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
2.251784622351881E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
2.251784622351881E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
2.251784622351881E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.640911493643955E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.338082130950557E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.640911493643955E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.338082130950557E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.640911493643955E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.338082130950557E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-4.307849650518156E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.580808583719150E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-4.307849650518156E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.580808583719150E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-4.307849650518156E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.580808583719150E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-2.358263723408902E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
7.310735366849376E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
7.409141994795932E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-2.358263723408902E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
7.310735366849376E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
7.409141994795932E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-2.358263723408902E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
7.310735366849376E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
7.409141994795932E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
3.749689368969778E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
3.749689368969778E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
3.749689368969778E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
2.857719215736547E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.827175146777982E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.613042333764763E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.639887692338128E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
5.308970011525834E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
2.857719215736547E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.827175146777982E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.613042333764763E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.639887692338128E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
5.308970011525834E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
2.857719215736547E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.827175146777982E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.613042333764763E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.639887692338128E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
5.308970011525834E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
3.002900571110274E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.258304157948561E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
6.349634788211064E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
3.002900571110274E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.258304157948561E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
6.349634788211064E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
3.002900571110274E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
3.258304157948561E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
6.349634788211064E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
7.941921813688577E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
1.179732302087078E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
9.874827915358415E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
9.571006818416561E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
7.941921813688577E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
1.179732302087078E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
9.874827915358415E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
9.571006818416561E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
7.941921813688577E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
1.179732302087078E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
9.874827915358415E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
9.571006818416561E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
3.992194436148953E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
9.690618144167214E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
6.792467594127579E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
3.992194436148953E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
9.690618144167214E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
6.792467594127579E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
3.992194436148953E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
9.690618144167214E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
6.792467594127579E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.289151901486637E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
4.769075819795490E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.289151901486637E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
4.769075819795490E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.289151901486637E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
4.769075819795490E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
2.811878316111602E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
6.694473005172693E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
6.590564328179010E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
4.789614109844446E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
4.305041342817284E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
4.883284428180097E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
2.811878316111602E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
6.694473005172693E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
6.590564328179010E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
4.789614109844446E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
4.305041342817284E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
4.883284428180097E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
2.811878316111602E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
6.694473005172693E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
6.590564328179010E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
4.789614109844446E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
4.305041342817284E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
4.883284428180097E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
6.422200697364465E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
6.422200697364465E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
6.422200697364465E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
4.040257331680028E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
4.040257331680028E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
4.040257331680028E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
5.366784352150112E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
3.182079099054346E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-2.290225839346469E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
5.366784352150112E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
3.182079099054346E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-2.290225839346469E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
5.366784352150112E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
3.182079099054346E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-2.290225839346469E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-3.180684540220767E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
3.672871771635979E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-3.180684540220767E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
3.672871771635979E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-3.180684540220767E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
3.672871771635979E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-3.932398093825654E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-3.022475438238595E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-2.529065761995751E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
7.919935982364085E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.927497627378586E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-3.932398093825654E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-3.022475438238595E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-2.529065761995751E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
7.919935982364085E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.927497627378586E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-3.932398093825654E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-3.022475438238595E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-2.529065761995751E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
7.919935982364085E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.927497627378586E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-3.721332680436332E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
1.643332300540311E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
5.295145029328606E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
4.313375736700584E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-2.415968079837548E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.179993796724184E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-3.721332680436332E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
1.643332300540311E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
5.295145029328606E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
4.313375736700584E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-2.415968079837548E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.179993796724184E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-3.721332680436332E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
1.643332300540311E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
5.295145029328606E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
4.313375736700584E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-2.415968079837548E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.179993796724184E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
3.861452982893339E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.834172627535969E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
3.861452982893339E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.834172627535969E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
3.861452982893339E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.834172627535969E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-6.915895001142234E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-6.915895001142234E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-6.915895001142234E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.004135876266905E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-5.720319798358749E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.004135876266905E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-5.720319798358749E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-1.004135876266905E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-5.720319798358749E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-2.212987200263370E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-2.212987200263370E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 41
-2.212987200263370E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
2.870308100633417E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
2.870308100633417E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
2.870308100633417E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-7.031822065970935E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-7.031822065970935E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-7.031822065970935E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
4.593231201002718E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
4.593231201002718E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
4.593231201002718E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
6.942928056806458E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
6.942928056806458E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
6.942928056806458E-005
DAV: 43 -0.159452022942E+11 -0.15945E+11 -0.29402E+10 2307 0.151E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 148.73329 new 147.61449
0.332E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.324633427351698E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-1.167232708576839E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.324633427351698E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-1.167232708576839E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.324633427351698E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-1.167232708576839E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-1.824026069616312E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-1.824026069616312E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-1.824026069616312E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-5.471234982008816E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-5.471234982008816E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-5.471234982008816E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-2.459934152390847E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
7.136192674443226E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-2.459934152390847E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
7.136192674443226E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-2.459934152390847E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
7.136192674443226E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
2.159685721739412E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
2.159685721739412E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
2.159685721739412E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
9.522373990604604E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
9.522373990604604E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
9.522373990604604E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
7.916982556099901E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.343843420043210E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.930037814882102E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
7.916982556099901E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.343843420043210E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.930037814882102E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
7.916982556099901E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.343843420043210E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.930037814882102E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
2.186899350214129E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
2.186899350214129E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
2.186899350214129E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
2.299392187391635E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
2.299392187391635E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
2.299392187391635E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
3.989867046897451E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-4.524700192822297E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
3.989867046897451E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-4.524700192822297E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
3.989867046897451E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-4.524700192822297E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.543073225538644E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.543073225538644E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.543073225538644E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
2.962748828340948E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.171465300897755E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
2.962748828340948E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.171465300897755E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
2.962748828340948E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.171465300897755E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.843467991894994E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.843467991894994E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.843467991894994E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.175529682077960E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-5.318537255499515E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.162926971092298E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.175529682077960E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-5.318537255499515E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.162926971092298E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.175529682077960E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-5.318537255499515E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.162926971092298E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-1.259638236995646E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-1.259638236995646E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-1.259638236995646E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
1.965463540523405E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
1.965463540523405E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
1.965463540523405E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-5.871212631733814E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-5.871212631733814E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-5.871212631733814E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
5.390930361491600E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
5.390930361491600E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
5.390930361491600E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-4.731617834399860E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-2.651634667216167E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-4.731617834399860E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-2.651634667216167E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-4.731617834399860E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-2.651634667216167E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
2.511431381819769E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
2.511431381819769E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
2.511431381819769E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.549829097114363E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.549829097114363E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.549829097114363E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
1.582742394532692E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
1.582742394532692E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
1.582742394532692E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.360189301791282E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.360189301791282E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.360189301791282E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.848781260326524E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.005269020954191E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.848781260326524E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.005269020954191E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.848781260326524E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.005269020954191E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.544346994702109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.544346994702109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.544346994702109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.669304455313693E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.718107719605854E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.669304455313693E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.718107719605854E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
1.669304455313693E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.718107719605854E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
1.512495156130436E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
1.512495156130436E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
1.512495156130436E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
5.555374587902468E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
5.555374587902468E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
5.555374587902468E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.381747801841014E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.381747801841014E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.381747801841014E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.456927290475491E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.125776366440218E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.456927290475491E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.125776366440218E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.456927290475491E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.125776366440218E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.880768812836899E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.880768812836899E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.880768812836899E-005
DAV: 44 -0.134907676215E+07 0.15944E+11 -0.99661E+06 2160 0.255E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 147.61449 new 141.42787
0.198E+04
DAV: 45 -0.105276238739E+05 0.13385E+07 -0.97205E+04 1938 0.215E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 141.42787 new 158.32835
0.704E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.031685226917843E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.031685226917843E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.031685226917843E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
2.519889261644158E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-7.580689925222193E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
1.762975114869516E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.210724417057748E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
2.519889261644158E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-7.580689925222193E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
1.762975114869516E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.210724417057748E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
2.519889261644158E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-7.580689925222193E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
1.762975114869516E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.210724417057748E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.578080357859669E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.301528439817128E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.578080357859669E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.301528439817128E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.578080357859669E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.301528439817128E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
8.066483307773271E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
8.066483307773271E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
8.066483307773271E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.434795203920352E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.434795203920352E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.434795203920352E-005
DAV: 46 -0.747959238247E+04 0.30480E+04 -0.80839E+04 2778 0.333E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 158.32835 new 149.00620
0.113E+04
-----------------------------------------------------------------------------
| |
| 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 EDDDAV: Call to ZHEGV failed. Returncode = 8 1 9 |
| |
| ----> 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-task66245"
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
*****************************