Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
running on 4 total cores
distrk: each k-point on 4 cores, 1 groups
distr: one band on 1 cores, 4 groups
using from now: INCAR
*******************************************************************************
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.
*******************************************************************************
vasp.6.1.1 19Jun20 (build Jun 25 2020 02:42:34) complex
MD_VERSION_INFO: Compiled 2020-06-25T09:42:34-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/wwolf/vasp6.1.1/13539/x86_64/src/src/build/gpu from
svn 13539
This VASP executable licensed from Materials Design, Inc.
POSCAR found : 2 types and 130 ions
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 CUDA streams...
creating 32 CUFFT plans with grid size 144 x 50 x 50...
creating 32 CUFFT plans with grid size 144 x 50 x 50...
creating 32 CUFFT plans with grid size 144 x 50 x 50...
creating 32 CUFFT plans with grid size 144 x 50 x 50...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.983470255097E+04 0.98347E+04 -0.45335E+05 5688 0.158E+03
DAV: 2 0.845767274062E+03 -0.89889E+04 -0.87126E+04 5600 0.417E+02
DAV: 3 -0.184283226075E+03 -0.10301E+04 -0.94366E+03 5776 0.184E+02
DAV: 4 -0.286990397285E+03 -0.10271E+03 -0.96600E+02 8368 0.470E+01
DAV: 5 -0.310720549741E+03 -0.23730E+02 -0.22586E+02 8224 0.202E+01 0.522E+02
DAV: 6 -0.129682452076E+05 -0.12658E+05 -0.10736E+05 9096 0.106E+03 0.185E+03
DAV: 7 -0.316571121842E+04 0.98025E+04 -0.19283E+04 7832 0.333E+02 0.731E+02
DAV: 8 -0.299846627461E+04 0.16724E+03 -0.97331E+04 10072 0.345E+02 0.163E+03
DAV: 9 -0.571891072161E+04 -0.27204E+04 -0.18059E+04 7864 0.244E+02 0.956E+02
DAV: 10 -0.300912983620E+04 0.27098E+04 -0.88460E+04 10088 0.413E+02 0.111E+03
DAV: 11 -0.192879139501E+04 0.10803E+04 -0.19772E+04 7504 0.295E+02 0.592E+02
DAV: 12 -0.938905236850E+01 0.19194E+04 -0.95256E+03 8020 0.242E+02 0.358E+02
DAV: 13 -0.794522877366E+02 -0.70063E+02 -0.96962E+03 8944 0.278E+02 0.474E+02
DAV: 14 -0.338910498891E+03 -0.25946E+03 -0.48850E+03 9252 0.177E+02 0.246E+02
DAV: 15 -0.121094669024E+04 -0.87204E+03 -0.85906E+03 9260 0.362E+02 0.389E+02
DAV: 16 -0.162420011042E+03 0.10485E+04 -0.26232E+03 8424 0.161E+02 0.306E+02
DAV: 17 -0.132200593606E+03 0.30219E+02 -0.19573E+03 9072 0.150E+02 0.291E+02
DAV: 18 0.426211282257E+02 0.17482E+03 -0.13766E+03 9776 0.108E+02 0.244E+02
DAV: 19 0.851514544722E+02 0.42530E+02 -0.10497E+03 9480 0.920E+01 0.222E+02
DAV: 20 0.117440725725E+03 0.32289E+02 -0.38487E+02 9376 0.697E+01 0.214E+02
DAV: 21 0.115894734041E+03 -0.15460E+01 -0.24411E+02 9280 0.674E+01 0.197E+02
DAV: 22 0.146398493383E+03 0.30504E+02 -0.19627E+02 9840 0.568E+01 0.188E+02
DAV: 23 0.175169405633E+03 0.28771E+02 -0.78537E+01 9128 0.389E+01 0.172E+02
DAV: 24 0.179461617291E+03 0.42922E+01 -0.61487E+01 9712 0.409E+01 0.174E+02
DAV: 25 0.142418725914E+03 -0.37043E+02 -0.81648E+01 9832 0.455E+01 0.178E+02
DAV: 26 0.147289933623E+03 0.48712E+01 -0.10287E+02 10252 0.502E+01 0.173E+02
DAV: 27 0.127613999719E+03 -0.19676E+02 -0.17557E+02 10200 0.695E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1161.99915 new 1162.01198
0.173E+02
DAV: 28 0.161845008763E+03 0.34231E+02 -0.14014E+02 10148 0.592E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.01198 new 1162.12326
0.147E+02
DAV: 29 0.197205375516E+03 0.35360E+02 -0.81310E+01 9788 0.450E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.12326 new 1162.28898
0.129E+02
DAV: 30 0.199232655786E+03 0.20273E+01 -0.68050E+01 9500 0.442E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.28898 new 1162.10544
0.128E+02
DAV: 31 0.184201108082E+03 -0.15032E+02 -0.69346E+01 9512 0.449E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.10544 new 1162.08813
0.128E+02
DAV: 32 0.180293425302E+03 -0.39077E+01 -0.71616E+01 8528 0.536E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.08813 new 1162.66989
0.138E+02
DAV: 33 0.186579040453E+03 0.62856E+01 -0.65912E+01 8996 0.428E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.66989 new 1166.38976
0.116E+02
DAV: 34 0.208447507313E+03 0.21868E+02 -0.99622E+01 9964 0.398E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1166.38976 new 1162.80479
0.112E+02
DAV: 35 0.202875940984E+03 -0.55716E+01 -0.68796E+01 10080 0.397E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.80479 new 1169.24360
0.109E+02
DAV: 36 0.221644186696E+03 0.18768E+02 -0.15312E+02 10556 0.380E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1169.24360 new 1162.29075
0.108E+02
DAV: 37 0.216505754313E+03 -0.51384E+01 -0.55199E+01 10760 0.260E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.29075 new 1169.24898
0.919E+01
DAV: 38 0.235394549855E+03 0.18889E+02 -0.11758E+02 10756 0.257E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1169.24898 new 1162.29848
0.850E+01
DAV: 39 0.208605476597E+03 -0.26789E+02 -0.71810E+01 10436 0.256E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.29848 new 1178.00250
0.892E+01
DAV: 40 0.227467611697E+03 0.18862E+02 -0.22327E+02 10600 0.324E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1178.00250 new 1159.90772
0.987E+01
DAV: 41 0.215622945125E+03 -0.11845E+02 -0.47472E+01 10512 0.293E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1159.90772 new 1174.26779
0.900E+01
DAV: 42 0.240127448926E+03 0.24505E+02 -0.14890E+02 10572 0.320E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1174.26779 new 1158.02783
0.758E+01
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.463699490007813E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.314135477674462E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.463699490007813E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.463699490007813E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.314135477674462E-004
-1.463699490007813E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.314135477674462E-004
-1.314135477674462E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.533246357301993E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.208099945769113E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.533246357301993E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.208099945769113E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.533246357301993E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.208099945769113E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.533246357301993E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.208099945769113E-004
DAV: 43 0.170825486190E+03 -0.69302E+02 -0.61420E+01 10488 0.232E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1158.02783 new 1176.59115
0.723E+01
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
4.718018444845108E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
4.718018444845108E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
4.718018444845108E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
4.718018444845108E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.143928407037779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.292544222291083E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.143928407037779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.292544222291083E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.143928407037779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.292544222291083E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.143928407037779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-2.292544222291083E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
3.628759535186443E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
3.628759535186443E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
3.628759535186443E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
3.628759535186443E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.042506417561452E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.515289832622051E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.042506417561452E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.515289832622051E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.042506417561452E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.515289832622051E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.042506417561452E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.515289832622051E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.323061617485647E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.323061617485647E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.323061617485647E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.323061617485647E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.165537922236930E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.165537922236930E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.165537922236930E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.165537922236930E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.369968466214840E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.934214798740776E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.369968466214840E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.934214798740776E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.369968466214840E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.934214798740776E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.369968466214840E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-2.934214798740776E-005
DAV: 44 -0.139211017606E+04 -0.15629E+04 -0.29421E+03 10304 0.272E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1176.59115 new 1187.27874
0.195E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
7.381768040402659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
8.317723324376243E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.627637978558080E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.971501604092242E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
7.381768040402659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
8.317723324376243E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.627637978558080E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.971501604092242E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
7.381768040402659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
8.317723324376243E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.627637978558080E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.971501604092242E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
7.381768040402659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
8.317723324376243E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.627637978558080E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
3.971501604092242E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
6.422933326500164E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
6.422933326500164E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
6.422933326500164E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
6.422933326500164E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.970798158129375E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.970798158129375E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.970798158129375E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.970798158129375E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.422223500613308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.422223500613308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.422223500613308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.422223500613308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.248035338343399E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.248035338343399E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.248035338343399E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.248035338343399E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.996329578839881E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.996329578839881E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.996329578839881E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-2.996329578839881E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.281943448816481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.281943448816481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.281943448816481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.281943448816481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-2.367580683885863E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.880545174627854E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-2.367580683885863E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.880545174627854E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-2.367580683885863E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.880545174627854E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-2.367580683885863E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-1.880545174627854E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.115734253636252E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.115734253636252E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.115734253636252E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.115734253636252E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.875815480886014E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.875815480886014E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.875815480886014E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.875815480886014E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.658369040477136E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.153062724920992E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.473313628508009E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.658369040477136E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.153062724920992E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.473313628508009E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.658369040477136E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.153062724920992E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.473313628508009E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.658369040477136E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.153062724920992E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.473313628508009E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.053132928385012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.121052106908450E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-2.033352745545109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.053132928385012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.121052106908450E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-2.033352745545109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.053132928385012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.121052106908450E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-2.033352745545109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.053132928385012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-2.121052106908450E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-2.033352745545109E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-2.414095275122012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-2.414095275122012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-2.414095275122012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-2.414095275122012E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-9.234145345926278E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-9.234145345926278E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-9.234145345926278E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
-9.234145345926278E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
5.495612026471396E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
5.495612026471396E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
5.495612026471396E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
5.495612026471396E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.762459615158865E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.762459615158865E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.762459615158865E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.762459615158865E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
7.137556815394001E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
7.137556815394001E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
7.137556815394001E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
7.137556815394001E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
7.052876923032919E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
7.052876923032919E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
7.052876923032919E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
7.052876923032919E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.060861953869057E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.060861953869057E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.060861953869057E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.060861953869057E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-8.080299802591173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-8.080299802591173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-8.080299802591173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-8.080299802591173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.164422008961636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.164422008961636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.164422008961636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.164422008961636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-1.320384669939538E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-1.320384669939538E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-1.320384669939538E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-1.320384669939538E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.562890296703991E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.562890296703991E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.562890296703991E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.562890296703991E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.273973726719176E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.273973726719176E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.273973726719176E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.273973726719176E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.951761297642058E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.951761297642058E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.951761297642058E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.951761297642058E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.402786742031492E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.402786742031492E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.402786742031492E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-1.402786742031492E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.144535517018184E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.144535517018184E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.144535517018184E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
2.144535517018184E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.771708813407307E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.557527585809391E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.771708813407307E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.557527585809391E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.771708813407307E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.557527585809391E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.771708813407307E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.557527585809391E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.120327118489779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.083597933708017E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.120327118489779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.083597933708017E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.120327118489779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.083597933708017E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
5.120327118489779E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.083597933708017E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.753946702620706E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.753946702620706E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.753946702620706E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.753946702620706E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
4.348491780546168E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
4.348491780546168E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
4.348491780546168E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
4.348491780546168E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.118109187254511E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.118109187254511E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.118109187254511E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
3.118109187254511E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.509575897096769E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
5.969813881177166E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.348504642060725E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.509575897096769E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
5.969813881177166E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.348504642060725E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.509575897096769E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
5.969813881177166E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.348504642060725E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.509575897096769E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
5.969813881177166E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.348504642060725E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.440783002668979E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.440783002668979E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.440783002668979E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.440783002668979E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.597268600358517E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.597268600358517E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.597268600358517E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.597268600358517E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
7.594600300017305E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
7.594600300017305E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
7.594600300017305E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
7.594600300017305E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-5.623142856950862E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-5.623142856950862E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-5.623142856950862E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-5.623142856950862E-005
DAV: 45 -0.373663907562E+05 -0.35974E+05 -0.34173E+05 9120 0.480E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1187.27874 new 1132.12731
0.306E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-0.203325010413528
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-0.159271737923789
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.555459173836696E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-0.203325010413528
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-0.159271737923789
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.555459173836696E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-0.203325010413528
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-0.159271737923789
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.555459173836696E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-0.203325010413528
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-0.159271737923789
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.555459173836696E-002
-----------------------------------------------------------------------------
| |
| 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 = 11 2 16 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------