Using device 0 (rank 0, local rank 0, local size 4) : Tesla K80
Using device 1 (rank 1, local rank 1, local size 4) : Tesla K80
Using device 3 (rank 3, local rank 3, local size 4) : Tesla K80
Using device 2 (rank 2, local rank 2, 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
*******************************************************************************
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 RuN Si
POSCAR found : 3 types and 268 ions
NWRITE = 1
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 CUDA streams...
creating 32 CUFFT plans with grid size 96 x 70 x 70...
creating 32 CUFFT plans with grid size 96 x 70 x 70...
creating 32 CUFFT plans with grid size 96 x 70 x 70...
creating 32 CUFFT plans with grid size 96 x 70 x 70...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.252940816820E+05 0.25294E+05 -0.10783E+06 5744 0.142E+03
DAV: 2 0.104893524910E+04 -0.24245E+05 -0.22962E+05 5576 0.468E+02
DAV: 3 -0.965167001821E+03 -0.20141E+04 -0.19558E+04 6000 0.133E+02
DAV: 4 -0.104048541096E+04 -0.75318E+02 -0.72781E+02 6144 0.239E+01
DAV: 5 -0.104289801326E+04 -0.24126E+01 -0.23926E+01 6504 0.371E+00 0.416E+02
DAV: 6 -0.308210848706E+03 0.73469E+03 -0.38675E+03 6416 0.759E+01 0.240E+02
DAV: 7 -0.281694114984E+04 -0.25087E+04 -0.17026E+04 8200 0.159E+02 0.317E+02
DAV: 8 -0.158816200277E+02 0.28011E+04 -0.22968E+04 6736 0.812E+01 0.177E+02
DAV: 9 0.341255402805E+02 0.50007E+02 -0.32019E+03 6272 0.593E+01 0.989E+01
DAV: 10 0.949604734702E+02 0.60835E+02 -0.75655E+02 6320 0.387E+01 0.614E+01
DAV: 11 0.102334478703E+03 0.73740E+01 -0.14073E+02 5832 0.225E+01 0.559E+01
DAV: 12 0.120283555673E+03 0.17949E+02 -0.36964E+01 5800 0.125E+01 0.424E+01
DAV: 13 0.126698552686E+03 0.64150E+01 -0.18600E+01 5856 0.105E+01 0.318E+01
DAV: 14 0.128105992017E+03 0.14074E+01 -0.13453E+01 5784 0.808E+00 0.262E+01
DAV: 15 0.128780503133E+03 0.67451E+00 -0.97025E+00 5800 0.797E+00 0.218E+01
DAV: 16 0.129627699335E+03 0.84720E+00 -0.11453E+01 5848 0.866E+00 0.146E+01
DAV: 17 0.130861941231E+03 0.12342E+01 -0.47008E+00 5776 0.465E+00 0.117E+01
DAV: 18 0.131953301198E+03 0.10914E+01 -0.13700E+00 5984 0.268E+00 0.878E+00
DAV: 19 0.132602380713E+03 0.64908E+00 -0.82857E-01 5952 0.168E+00 0.653E+00
DAV: 20 0.132961082333E+03 0.35870E+00 -0.78055E-01 5904 0.193E+00 0.481E+00
DAV: 21 0.133112736847E+03 0.15165E+00 -0.47602E-01 5760 0.148E+00 0.325E+00
DAV: 22 0.133180331699E+03 0.67595E-01 -0.14644E-01 5784 0.999E-01 0.282E+00
DAV: 23 0.133339258305E+03 0.15893E+00 -0.66736E-02 6248 0.798E-01 0.162E+00
DAV: 24 0.133390178917E+03 0.50921E-01 -0.67515E-02 5848 0.597E-01 0.125E+00
DAV: 25 0.133427998728E+03 0.37820E-01 -0.34555E-02 5912 0.395E-01 0.746E-01
DAV: 26 0.133441595214E+03 0.13596E-01 -0.13132E-02 6000 0.171E-01 0.627E-01
DAV: 27 0.133450749296E+03 0.91541E-02 -0.25421E-03 5832 0.114E-01 0.537E-01
DAV: 28 0.133478638852E+03 0.27890E-01 -0.40641E-03 6792 0.275E-01 0.305E-01
DAV: 29 0.133487158209E+03 0.85194E-02 -0.11847E-02 5832 0.169E-01 0.201E-01
DAV: 30 0.133489427415E+03 0.22692E-02 -0.69207E-03 5224 0.116E-01 0.188E-01
DAV: 31 0.133492922681E+03 0.34953E-02 -0.94229E-04 6048 0.122E-01 0.116E-01
DAV: 32 0.133494501373E+03 0.15787E-02 -0.23380E-03 5952 0.119E-01 0.683E-02
DAV: 33 0.133494341501E+03 -0.15987E-03 -0.29685E-03 5152 0.658E-02 0.621E-02
DAV: 34 0.133494241365E+03 -0.10014E-03 -0.57213E-04 4464 0.285E-02 0.571E-02
DAV: 35 0.133494241361E+03 -0.38999E-08 -0.51091E-05 2760 0.782E-03
1 F= 0.13349424E+03 E0= 0.13344462E+03 d E =0.133494E+03
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.000E+00 g(S)= 0.120E+05 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.120E+05
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.314183258073E+05 -0.31552E+05 -0.94078E+05 8604 0.732E+02 0.941E+03
DAV: 2 -0.462943575812E+04 0.26789E+05 -0.94442E+04 5784 0.262E+02 0.185E+03
DAV: 3 -0.248192641845E+04 0.21475E+04 -0.45944E+04 8264 0.127E+02 0.270E+03
DAV: 4 0.118344286725E+04 0.36654E+04 -0.11957E+04 7704 0.744E+01 0.247E+03
DAV: 5 0.154432649179E+04 0.36088E+03 -0.32577E+03 7584 0.479E+01 0.210E+03
DAV: 6 0.210609061532E+04 0.56176E+03 -0.35789E+03 7428 0.532E+01 0.244E+03
DAV: 7 0.195823983882E+04 -0.14785E+03 -0.14828E+03 7784 0.162E+01 0.276E+03
DAV: 8 0.182553916918E+04 -0.13270E+03 -0.27008E+02 7048 0.143E+01 0.276E+03
DAV: 9 0.192967904006E+04 0.10414E+03 -0.37854E+02 7200 0.250E+01 0.269E+03
DAV: 10 0.177647351067E+04 -0.15321E+03 -0.51550E+02 6952 0.231E+01 0.265E+03
DAV: 11 0.217210044019E+04 0.39563E+03 -0.67299E+02 7008 0.278E+01 0.260E+03
DAV: 12 0.208464425703E+04 -0.87456E+02 -0.13247E+03 6952 0.309E+01 0.261E+03
DAV: 13 0.249701875182E+04 0.41237E+03 -0.32796E+02 6880 0.149E+01 0.263E+03
DAV: 14 0.266690767578E+04 0.16989E+03 -0.26914E+02 6768 0.186E+01 0.266E+03
DAV: 15 0.283106408827E+04 0.16416E+03 -0.28892E+02 7216 0.161E+01 0.257E+03
DAV: 16 0.270047543083E+04 -0.13059E+03 -0.11687E+02 6944 0.963E+00 0.274E+03
DAV: 17 0.172968299630E+04 -0.97079E+03 -0.38513E+02 6592 0.202E+01 0.273E+03
DAV: 18 0.267053775180E+04 0.94085E+03 -0.60752E+02 5496 0.156E+01 0.627E+02
DAV: 19 0.279512544540E+04 0.12459E+03 -0.28695E+01 6192 0.390E+00 0.138E+03
DAV: 20 0.280366724963E+04 0.85418E+01 -0.39982E+00 6632 0.216E+00 0.119E+03
DAV: 21 0.287546445238E+04 0.71797E+02 -0.65754E+00 6544 0.289E+00 0.892E+02
DAV: 22 0.307837350043E+04 0.20291E+03 -0.16242E+01 6584 0.552E+00 0.107E+03
DAV: 23 0.315045240465E+04 0.72079E+02 -0.53710E+00 6504 0.205E+00 0.834E+02
DAV: 24 0.321010462050E+04 0.59652E+02 -0.18645E+00 7056 0.155E+00 0.607E+02
DAV: 25 0.321053607436E+04 0.43145E+00 -0.47293E-01 6576 0.600E-01 0.607E+02
DAV: 26 0.314641845343E+04 -0.64118E+02 -0.45346E+00 6608 0.297E+00 0.977E+02
DAV: 27 -0.929203937662E+03 -0.40756E+04 -0.61102E+03 8248 0.832E+01 0.276E+03
DAV: 28 -0.227662057007E+05 -0.21837E+05 -0.29660E+04 9608 0.144E+02 0.471E+03
DAV: 29 0.320098781624E+04 0.25967E+05 -0.30843E+04 5848 0.101E+02 0.487E+02
DAV: 30 -0.261404391512E+04 -0.58150E+04 -0.59269E+03 8180 0.599E+01 0.281E+03
DAV: 31 0.213437520488E+04 0.47484E+04 -0.84508E+03 7800 0.670E+01 0.657E+02
DAV: 32 0.192643364092E+04 -0.20794E+03 -0.99803E+02 7376 0.180E+01 0.968E+02
DAV: 33 -0.227112778651E+08 -0.22713E+08 -0.13774E+07 7748 0.224E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2168.00171 new 2086.32407
0.733E+03
DAV: 34 -0.586026263154E+09 -0.56331E+09 -0.45959E+09 7556 0.673E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2086.32407 new 1729.71183
0.117E+05
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
2.922408161180800E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
2.922408161180800E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
2.922408161180800E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
2.922408161180800E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-4.356772618733308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-4.356772618733308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-4.356772618733308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-4.356772618733308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-5.127099401740782E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-5.127099401740782E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-5.127099401740782E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-5.127099401740782E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-2.380865072561346E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-2.380865072561346E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-2.380865072561346E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
-2.380865072561346E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.291466921559881E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.291466921559881E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.291466921559881E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.291466921559881E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-7.533474762152643E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-7.533474762152643E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-7.533474762152643E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-7.533474762152643E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-5.534383976982232E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-5.534383976982232E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-5.534383976982232E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-5.534383976982232E-002
DAV: 35 -0.145479188885E+08 0.57148E+09 -0.52329E+07 8672 0.120E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1729.71183 new 1740.21986
0.307E+03
DAV: 36 -0.312807397203E+07 0.11420E+08 -0.61153E+05 7808 0.940E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1740.21986 new 1532.36237
0.124E+03
DAV: 37 -0.140598961546E+10 -0.14029E+10 -0.90904E+09 8040 0.352E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1532.36237 new 1536.65802
0.232E+03
DAV: 38 -0.108017441661E+10 0.32582E+09 -0.42147E+05 7304 0.230E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1536.65802 new 1461.08257
0.930E+02
DAV: 39 -0.119495453165E+10 -0.11478E+09 -0.54160E+09 6408 0.337E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1461.08257 new 1457.98373
0.847E+02
DAV: 40 -0.240799125969E+09 0.95416E+09 -0.23540E+09 7352 0.279E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1457.98373 new 1414.64502
0.707E+02
DAV: 41 -0.429354114780E+10 -0.40527E+10 -0.21493E+09 7496 0.296E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1414.64502 new 1479.56406
0.635E+02
DAV: 42 -0.314255092256E+07 0.42904E+10 -0.28889E+05 7620 0.268E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1479.56406 new 1444.81466
0.583E+02
DAV: 43 -0.638272184777E+09 -0.63513E+09 -0.30292E+09 7584 0.320E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1444.81466 new 1447.71838
0.683E+02
DAV: 44 -0.257941078754E+09 0.38033E+09 -0.19236E+08 7504 0.363E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1447.71838 new 1445.60306
0.690E+02
DAV: 45 -0.249414830635E+10 -0.22362E+10 -0.22499E+10 7592 0.362E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1445.60306 new 1392.73710
0.724E+02
DAV: 46 -0.844319384536E+09 0.16498E+10 -0.21589E+08 7496 0.369E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1392.73710 new 1361.52111
0.783E+02
DAV: 47 -0.177878260587E+09 0.66644E+09 -0.87638E+08 8136 0.228E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1361.52111 new 2063.92727
0.121E+03
DAV: 48 -0.777729307641E+06 0.17710E+09 -0.33083E+05 7152 0.140E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2063.92727 new 1434.78871
0.725E+02
DAV: 49 -0.383555285386E+10 -0.38348E+10 -0.37557E+10 6584 0.399E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1434.78871 new 1456.55240
0.742E+02
DAV: 50 -0.906241032792E+09 0.29293E+10 -0.44419E+05 7408 0.328E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1456.55240 new 1378.55878
0.875E+02
DAV: 51 -0.446892826158E+10 -0.35627E+10 -0.43700E+10 7128 0.488E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1378.55878 new 1403.41040
0.917E+02
DAV: 52 -0.527266879395E+10 -0.80374E+09 -0.11731E+09 7440 0.442E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1403.41040 new 1343.22790
0.885E+02
DAV: 53 -0.224678779174E+08 0.52502E+10 -0.27800E+07 7320 0.411E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1343.22790 new 1346.45407
0.804E+02
DAV: 54 -0.961763684211E+09 -0.93930E+09 -0.57643E+09 7360 0.350E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1346.45407 new 1394.82882
0.740E+02
DAV: 55 -0.103217894911E+10 -0.70415E+08 -0.38158E+05 7368 0.426E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1394.82882 new 1386.56444
0.816E+02
DAV: 56 -0.187157351515E+10 -0.83939E+09 -0.92068E+09 7032 0.453E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1386.56444 new 1427.30903
0.859E+02
DAV: 57 -0.746381309293E+07 0.18641E+10 -0.60684E+05 6528 0.379E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1427.30903 new 1427.10820
0.119E+03
DAV: 58 -0.648484052865E+10 -0.64774E+10 -0.90927E+09 6872 0.533E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1427.10820 new 1312.75495
0.128E+03
DAV: 59 -0.210189079137E+10 0.43829E+10 -0.70637E+09 7136 0.584E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1312.75495 new 1313.42403
0.139E+03
DAV: 60 -0.301669124658E+10 -0.91480E+09 -0.10263E+10 7488 0.589E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1313.42403 new 1325.53674
0.174E+03
DAV: 61 -0.120717984090E+11 -0.90551E+10 -0.35791E+09 7408 0.660E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1325.53674 new 1294.85523
0.190E+03
DAV: 62 -0.150953771782E+10 0.10562E+11 -0.53107E+05 7576 0.688E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1294.85523 new 1278.95685
0.198E+03
DAV: 63 -0.160353747906E+11 -0.14526E+11 -0.16012E+11 7576 0.691E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1278.95685 new 1296.46822
0.204E+03
DAV: 64 -0.792789775648E+10 0.81075E+10 -0.11242E+10 7624 0.692E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1296.46822 new 1140.92519
0.206E+03
DAV: 65 -0.575707325785E+09 0.73522E+10 -0.54559E+09 7560 0.599E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1140.92519 new 1290.11330
0.230E+03
DAV: 66 -0.480031469062E+10 -0.42246E+10 -0.10860E+10 7632 0.669E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1290.11330 new 1210.57699
0.221E+03
DAV: 67 -0.815664133105E+10 -0.33563E+10 -0.23703E+08 7288 0.465E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1210.57699 new 1307.36469
0.259E+03
DAV: 68 -0.799387197248E+10 0.16277E+09 -0.17321E+09 5448 0.427E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1307.36469 new 1336.10997
0.218E+03
DAV: 69 -0.533768684081E+10 0.26562E+10 -0.15447E+10 5640 0.501E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1336.10997 new 1347.38422
0.198E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-4.077140330977669E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-4.077140330977669E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-4.077140330977669E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-4.077140330977669E-005
DAV: 70 -0.964962528358E+07 0.53280E+10 -0.25417E+07 6168 0.214E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1347.38422 new 1751.87292
0.152E+03
DAV: 71 -0.237585560325E+10 -0.23662E+10 -0.18596E+08 5680 0.551E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1751.87292 new 1466.22510
0.191E+03
DAV: 72 -0.532477902605E+10 -0.29489E+10 -0.17146E+10 5920 0.687E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1466.22510 new 1356.57883
0.178E+03
DAV: 73 -0.150664808827E+09 0.51741E+10 -0.99496E+08 6160 0.762E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1356.57883 new 1333.88508
0.182E+03
DAV: 74 -0.573596426268E+10 -0.55853E+10 -0.36700E+10 6688 0.828E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1333.88508 new 1286.94000
0.190E+03
DAV: 75 -0.663276347279E+09 0.50727E+10 -0.62845E+09 6888 0.898E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1286.94000 new 1273.47175
0.192E+03
DAV: 76 -0.211418195139E+11 -0.20479E+11 -0.61752E+09 7112 0.909E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1273.47175 new 1290.85496
0.213E+03
DAV: 77 -0.177758664212E+11 0.33660E+10 -0.26702E+10 7272 0.951E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1290.85496 new 1238.47643
0.265E+03
DAV: 78 -0.272968357338E+11 -0.95210E+10 -0.13585E+10 7160 0.806E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1238.47643 new 1223.74762
0.228E+03
DAV: 79 -0.496219056222E+11 -0.22325E+11 -0.18733E+11 7288 0.942E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1223.74762 new 1119.45828
0.205E+03
DAV: 80 -0.414893961339E+11 0.81325E+10 -0.11430E+09 7280 0.861E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1119.45828 new 1170.38844
0.214E+03
DAV: 81 -0.333910432174E+11 0.80984E+10 -0.88403E+09 7384 0.978E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1170.38844 new 1184.48715
0.218E+03
DAV: 82 -0.117665798592E+11 0.21624E+11 -0.76031E+10 7480 0.939E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1184.48715 new 1185.56451
0.220E+03
DAV: 83 -0.258992071524E+11 -0.14133E+11 -0.13065E+10 7568 0.931E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1185.56451 new 1103.45691
0.210E+03
DAV: 84 -0.177746659058E+11 0.81245E+10 -0.33675E+10 7496 0.851E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1103.45691 new 1205.66193
0.224E+03
DAV: 85 -0.108096167726E+11 0.69650E+10 -0.11826E+10 7592 0.102E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1205.66193 new 1163.67489
0.218E+03
DAV: 86 -0.275191334757E+11 -0.16710E+11 -0.20139E+09 7576 0.978E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1163.67489 new 1094.82255
0.206E+03
DAV: 87 -0.790935248092E+07 0.27511E+11 -0.21665E+06 5536 0.235E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1094.82255 new 1889.39401
0.140E+03
DAV: 88 -0.232396555438E+07 0.55854E+07 -0.14361E+06 6888 0.371E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1889.39401 new 1464.43700
0.239E+03
DAV: 89 -0.296918502076E+11 -0.29690E+11 -0.19762E+11 6672 0.108E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1464.43700 new 1290.02629
0.206E+03
DAV: 90 -0.326221836205E+11 -0.29303E+10 -0.28642E+11 6220 0.457E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1290.02629 new 1868.80709
0.939E+03
DAV: 91 -0.683798580242E+10 0.25784E+11 -0.44353E+10 6976 0.407E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1868.80709 new 1435.51202
0.333E+04
DAV: 92 -0.429566136609E+10 0.25423E+10 -0.22373E+10 5424 0.186E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1435.51202 new 1355.52202
0.261E+04
DAV: 93 -0.596745399100E+10 -0.16718E+10 -0.41710E+10 5600 0.519E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1355.52202 new 1330.52846
0.126E+04
DAV: 94 -0.493359127578E+11 -0.43368E+11 -0.78936E+10 6760 0.142E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1330.52846 new 1135.18738
0.934E+03
DAV: 95 -0.792177571687E+11 -0.29882E+11 -0.89038E+10 5904 0.610E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1135.18738 new 1347.40867
0.833E+03
DAV: 96 -0.258391248446E+11 0.53379E+11 -0.78440E+08 6896 0.230E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1347.40867 new 1070.79055
0.648E+03
DAV: 97 -0.741252382636E+11 -0.48286E+11 -0.51789E+10 7240 0.832E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1070.79055 new 1154.21118
0.672E+03
DAV: 98 -0.381356231492E+11 0.35990E+11 -0.15837E+10 6856 0.193E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1154.21118 new 1269.82135
0.103E+04
DAV: 99 -0.309034579162E+11 0.72322E+10 -0.42368E+10 7464 0.116E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1269.82135 new 1212.72935
0.101E+04
DAV: 100 -0.235330597586E+11 0.73704E+10 -0.31760E+10 7488 0.906E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1212.72935 new 1097.95640
0.782E+03
DAV: 101 -0.473664514805E+11 -0.23833E+11 -0.39106E+09 7544 0.713E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1097.95640 new 1216.94580
0.740E+03
DAV: 102 -0.435523298046E+10 0.43011E+11 -0.18767E+10 6688 0.375E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1216.94580 new 1517.11688
0.116E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.505578935180257E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.505578935180257E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.505578935180257E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.505578935180257E-003
DAV: 103 -0.417395213033E+08 0.43135E+10 -0.14972E+08 6348 0.509E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1517.11688 new 1714.98614
0.550E+03
DAV: 104 -0.235856309863E+07 0.39381E+08 -0.26950E+06 7296 0.138E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1714.98614 new 1882.89959
0.434E+03
DAV: 105 -0.509484608287E+08 -0.48590E+08 -0.40711E+05 6664 0.257E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1882.89959 new 1744.97184
0.466E+03
DAV: 106 -0.197360988622E+09 -0.14641E+09 -0.86634E+08 6752 0.334E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1744.97184 new 1650.11642
0.511E+03
DAV: 107 -0.428933974046E+08 0.15447E+09 -0.31539E+08 7216 0.367E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1650.11642 new 1591.85797
0.630E+03
DAV: 108 -0.476705136221E+10 -0.47242E+10 -0.43295E+09 6632 0.582E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1591.85797 new 1496.54317
0.646E+03
DAV: 109 -0.475428289576E+10 0.12768E+08 -0.32577E+08 6896 0.648E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1496.54317 new 1530.35511
0.606E+03
DAV: 110 -0.506034346177E+10 -0.30606E+09 -0.16731E+10 7512 0.731E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1530.35511 new 1424.81755
0.754E+03
DAV: 111 -0.234885610190E+11 -0.18428E+11 -0.12098E+10 6920 0.893E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1424.81755 new 1436.49003
0.102E+04
DAV: 112 -0.112799718074E+11 0.12209E+11 -0.62839E+10 6040 0.131E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1436.49003 new 1346.00879
0.547E+04
DAV: 113 -0.421244525903E+08 0.11238E+11 -0.35264E+08 8088 0.315E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1346.00879 new 1621.39878
0.519E+03
DAV: 114 -0.143659076576E+10 -0.13945E+10 -0.38578E+08 7656 0.806E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1621.39878 new 2074.70997
0.394E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
6.367592012161494E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
6.367592012161494E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
6.367592012161494E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
6.367592012161494E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
5.548192622734166E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
5.548192622734166E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
5.548192622734166E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
5.548192622734166E-005
DAV: 115 -0.396415432429E+08 0.13969E+10 -0.35057E+08 6968 0.296E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2074.70997 new 1489.99669
0.261E+03
DAV: 116 -0.102905884682E+11 -0.10251E+11 -0.40699E+10 6784 0.556E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1489.99669 new 1473.46233
0.208E+03
DAV: 117 -0.388008652543E+08 0.10252E+11 -0.30216E+08 7520 0.363E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1473.46233 new 1521.72474
0.189E+03
DAV: 118 -0.189334275075E+10 -0.18545E+10 -0.10170E+09 7976 0.392E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1521.72474 new 1556.40218
0.176E+03
DAV: 119 -0.385193059490E+10 -0.19586E+10 -0.12025E+10 7476 0.479E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1556.40218 new 1515.85017
0.188E+03
DAV: 120 -0.259620901512E+10 0.12557E+10 -0.36762E+09 6712 0.648E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1515.85017 new 1358.73381
0.189E+03
DAV: 121 -0.422898487902E+10 -0.16328E+10 -0.58190E+09 6928 0.854E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1358.73381 new 1357.42169
0.219E+03
DAV: 122 -0.359109905164E+11 -0.31682E+11 -0.19632E+11 7240 0.106E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1357.42169 new 1301.47200
0.230E+03
DAV: 123 -0.173317185306E+11 0.18579E+11 -0.82566E+10 7104 0.124E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1301.47200 new 1266.69428
0.240E+03
DAV: 124 -0.276950996884E+11 -0.10363E+11 -0.27001E+10 7480 0.127E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1266.69428 new 1263.38706
0.249E+03
DAV: 125 -0.335825422518E+11 -0.58874E+10 -0.17185E+11 7488 0.137E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1263.38706 new 1264.18294
0.255E+03
DAV: 126 -0.954137568596E+10 0.24041E+11 -0.10863E+06 7592 0.140E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1264.18294 new 1149.26434
0.237E+03
DAV: 127 -0.489551574883E+11 -0.39414E+11 -0.85997E+08 7640 0.135E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1149.26434 new 1176.59331
0.248E+03
DAV: 128 -0.459681293222E+11 0.29870E+10 -0.20781E+08 7632 0.135E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1176.59331 new 1197.52252
0.256E+03
DAV: 129 -0.340824719259E+11 0.11886E+11 -0.27571E+10 7696 0.132E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1197.52252 new 1083.79607
0.232E+03
DAV: 130 -0.865556094027E+11 -0.52473E+11 -0.28926E+11 7688 0.107E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1083.79607 new 1116.37938
0.238E+03
DAV: 131 -0.821683349734E+11 0.43873E+10 -0.40465E+09 7680 0.115E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1116.37938 new 1073.42696
0.232E+03
DAV: 132 -0.563680034865E+11 0.25800E+11 -0.39231E+09 7712 0.754E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1073.42696 new 1173.30601
0.241E+03
DAV: 133 -0.190901615461E+11 0.37278E+11 -0.11390E+10 7976 0.616E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1173.30601 new 1162.01631
0.217E+03
DAV: 134 -0.270049800787E+11 -0.79148E+10 -0.44272E+09 8176 0.678E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1162.01631 new 1238.36599
0.210E+03
DAV: 135 -0.166604477795E+11 0.10345E+11 -0.15565E+10 7824 0.875E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1238.36599 new 1191.88361
0.192E+03
DAV: 136 -0.145191005269E+11 0.21413E+10 -0.14726E+10 7864 0.828E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1191.88361 new 1270.44248
0.183E+03
DAV: 137 -0.291160100342E+11 -0.14597E+11 -0.46033E+10 7680 0.116E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1270.44248 new 902.17562
0.149E+03
DAV: 138 -0.654495448685E+11 -0.36334E+11 -0.16175E+09 7448 0.872E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 902.17562 new 1254.41170
0.202E+03
DAV: 139 -0.360234722905E+11 0.29426E+11 -0.28113E+10 7656 0.134E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1254.41170 new 1184.06566
0.193E+03
DAV: 140 -0.498201099241E+11 -0.13797E+11 -0.16261E+11 7672 0.129E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1184.06566 new 1221.10145
0.197E+03
DAV: 141 -0.156697187626E+11 0.34150E+11 -0.16374E+09 7784 0.141E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1221.10145 new 1278.30030
0.209E+03
DAV: 142 -0.367864190626E+11 -0.21117E+11 -0.60465E+09 7424 0.205E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1278.30030 new 1134.10191
0.206E+03
DAV: 143 -0.817121504558E+11 -0.44926E+11 -0.97558E+09 7640 0.182E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1134.10191 new 1161.36551
0.219E+03
DAV: 144 -0.796318229509E+10 0.73749E+11 -0.19790E+09 7632 0.197E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1161.36551 new 1291.45722
0.266E+03
DAV: 145 -0.915841518440E+11 -0.83621E+11 -0.27066E+09 7744 0.271E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1291.45722 new 1098.77745
0.254E+03
DAV: 146 -0.247359667562E+11 0.66848E+11 -0.60421E+10 7824 0.187E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1098.77745 new 1259.21430
0.283E+03
DAV: 147 -0.534434659009E+11 -0.28707E+11 -0.17894E+11 7816 0.180E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1259.21430 new 1099.57208
0.243E+03
DAV: 148 -0.167257177816E+12 -0.11381E+12 -0.18496E+11 8248 0.152E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1099.57208 new 1037.29776
0.148E+04
DAV: 149 -0.320887678600E+10 0.16405E+12 -0.62102E+09 7800 0.115E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1037.29776 new 1283.45978
0.285E+03
DAV: 150 -0.488727715000E+11 -0.45664E+11 -0.47945E+11 7808 0.226E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1283.45978 new 1337.13576
0.303E+03
DAV: 151 -0.173722557358E+12 -0.12485E+12 -0.87975E+11 6200 0.830E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1337.13576 new 1279.31568
0.285E+03
DAV: 152 -0.313240638877E+12 -0.13952E+12 -0.28173E+10 6936 0.759E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1279.31568 new 1235.09836
0.281E+03
DAV: 153 -0.110644855856E+13 -0.79321E+12 -0.12392E+12 6888 0.112E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1235.09836 new 1108.70535
0.240E+03
DAV: 154 -0.601289375434E+12 0.50516E+12 -0.16295E+10 7560 0.228E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1108.70535 new 1076.58238
0.269E+03
DAV: 155 -0.352183895612E+12 0.24911E+12 -0.31242E+12 6440 0.865E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1076.58238 new 1336.18383
0.299E+03
DAV: 156 -0.330315302576E+12 0.21869E+11 -0.33543E+11 7760 0.197E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1336.18383 new 1035.97548
0.262E+03
DAV: 157 -0.134048285237E+13 -0.10102E+13 -0.10895E+13 7640 0.184E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1035.97548 new 1166.54967
0.298E+03
DAV: 158 -0.273935113191E+12 0.10665E+13 -0.61938E+11 7688 0.284E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1166.54967 new 1012.66724
0.256E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.179401675109848E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.179401675109848E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.179401675109848E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
1.179401675109848E-002
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-8.066285219136308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.460978096046333E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-8.066285219136308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.460978096046333E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-8.066285219136308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.460978096046333E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-8.066285219136308E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
-1.460978096046333E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.094261623496877E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.094261623496877E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.094261623496877E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.094261623496877E-005
DAV: 159 -0.164414406331E+10 0.27229E+12 -0.12434E+10 9512 0.121E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1012.66724 new 1867.02921
0.198E+03
DAV: 160 -0.157334270607E+11 -0.14089E+11 -0.15333E+11 6784 0.207E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1867.02921 new 1569.36086
0.172E+03
DAV: 161 -0.671195218822E+10 0.90215E+10 -0.39360E+08 5800 0.344E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1569.36086 new 1512.58215
0.172E+03
DAV: 162 -0.751928106552E+10 -0.80733E+09 -0.56701E+10 6312 0.796E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1512.58215 new 1438.68001
0.198E+03
DAV: 163 -0.122461500134E+12 -0.11494E+12 -0.59251E+11 6912 0.128E+06BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1438.68001 new 1539.62930
0.731E+03
DAV: 164 -0.684468557191E+10 0.11562E+12 -0.65905E+06 7016 0.764E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1539.62930 new 1387.67333
0.532E+03
DAV: 165 -0.380458147254E+11 -0.31201E+11 -0.21875E+11 6840 0.103E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1387.67333 new 1285.62208
0.455E+03
DAV: 166 -0.167718525939E+11 0.21274E+11 -0.51700E+09 7304 0.789E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1285.62208 new 1374.47279
0.484E+03
DAV: 167 -0.199103957019E+11 -0.31385E+10 -0.17226E+10 7312 0.101E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1374.47279 new 1149.03069
0.455E+03
DAV: 168 -0.108807153803E+12 -0.88897E+11 -0.42949E+10 6672 0.976E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1149.03069 new 1152.93843
0.390E+03
DAV: 169 -0.750057898508E+11 0.33801E+11 -0.74966E+10 5592 0.311E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1152.93843 new 1211.48969
0.478E+03
DAV: 170 -0.637000291786E+11 0.11306E+11 -0.61447E+10 5552 0.715E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1211.48969 new 1301.17850
0.510E+03
DAV: 171 -0.681833460815E+11 -0.44833E+10 -0.16537E+11 6536 0.360E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1301.17850 new 1172.31685
0.422E+03
DAV: 172 -0.386796393664E+11 0.29504E+11 -0.25785E+10 7040 0.209E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1172.31685 new 1106.25150
0.393E+03
DAV: 173 -0.185460317113E+12 -0.14678E+12 -0.11444E+12 7368 0.160E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1106.25150 new 1044.01360
0.352E+03
DAV: 174 -0.104438052104E+12 0.81022E+11 -0.41545E+10 6624 0.266E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1044.01360 new 1182.80008
0.351E+03
DAV: 175 -0.156274745870E+12 -0.51837E+11 -0.13816E+12 5904 0.821E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1182.80008 new 1349.43264
0.350E+03
DAV: 176 -0.116420948124E+12 0.39854E+11 -0.13792E+09 7256 0.101E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1349.43264 new 969.94206
0.276E+03
DAV: 177 -0.252068647371E+11 0.91214E+11 -0.23431E+11 6848 0.567E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 969.94206 new 1476.15168
0.286E+03
DAV: 178 -0.278856794670E+12 -0.25365E+12 -0.26481E+12 9776 0.142E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1476.15168 new 1801.30039
0.466E+03
DAV: 179 -0.289112686488E+09 0.27857E+12 -0.20685E+06 5912 0.310E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1801.30039 new 1392.18067
0.308E+03
DAV: 180 -0.116160619233E+11 -0.11327E+11 -0.14837E+10 6276 0.800E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1392.18067 new 1375.72245
0.269E+03
DAV: 181 -0.142902756429E+11 -0.26742E+10 -0.93637E+10 7456 0.877E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1375.72245 new 1181.85574
0.230E+03
DAV: 182 -0.987532946742E+10 0.44149E+10 -0.97732E+10 7476 0.991E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1181.85574 new 1846.87916
0.539E+03
DAV: 183 -0.835259637870E+09 0.90401E+10 -0.51969E+06 5848 0.489E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1846.87916 new 1270.93243
0.274E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.214649753069863E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.214649753069863E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.214649753069863E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.214649753069863E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.542950414550550E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.542950414550550E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.542950414550550E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.542950414550550E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-7.086178320015048E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-7.086178320015048E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-7.086178320015048E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-7.086178320015048E-004
DAV: 184 -0.253685911896E+11 -0.24533E+11 -0.15613E+10 8032 0.901E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1270.93243 new 1258.93758
0.237E+03
DAV: 185 -0.309169121122E+12 -0.28380E+12 -0.28429E+12 8328 0.331E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1258.93758 new 1662.58104
0.302E+03
DAV: 186 -0.710357318286E+09 0.30846E+12 -0.17106E+06 6952 0.230E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1662.58104 new 1424.87134
0.284E+03
DAV: 187 -0.175443823425E+11 -0.16834E+11 -0.14869E+11 6872 0.699E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1424.87134 new 1461.32056
0.534E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
0.287962308108962
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
0.287962308108962
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
0.287962308108962
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
0.287962308108962
DAV: 188 -0.138085572339E+11 0.37358E+10 -0.13626E+11 8760 0.768E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1461.32056 new 1890.42324
0.417E+03
DAV: 189 -0.630292653816E+09 0.13178E+11 -0.16291E+06 7544 0.301E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1890.42324 new 1488.28492
0.355E+03
DAV: 190 -0.682372914786E+10 -0.61934E+10 -0.81065E+09 7176 0.680E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1488.28492 new 1502.23901
0.316E+03
DAV: 191 -0.186171759588E+11 -0.11793E+11 -0.14697E+11 7384 0.806E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1502.23901 new 1396.14374
0.297E+03
DAV: 192 -0.137677224300E+11 0.48495E+10 -0.13858E+10 7400 0.823E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1396.14374 new 1354.53960
0.287E+03
DAV: 193 -0.112157078741E+11 0.25520E+10 -0.36906E+10 7424 0.897E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1354.53960 new 1402.09150
0.301E+03
DAV: 194 -0.445889097312E+10 0.67568E+10 -0.18526E+10 7496 0.973E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1402.09150 new 1325.16612
0.264E+03
DAV: 195 -0.220398173862E+11 -0.17581E+11 -0.63698E+09 7520 0.828E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1325.16612 new 1315.59594
0.236E+03
DAV: 196 -0.131943367002E+11 0.88455E+10 -0.48883E+10 7720 0.752E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1315.59594 new 1420.70612
0.211E+03
DAV: 197 -0.147415326778E+11 -0.15472E+10 -0.13539E+11 8040 0.668E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1420.70612 new 1361.30425
0.159E+03
DAV: 198 -0.898570309464E+10 0.57558E+10 -0.79115E+09 7712 0.675E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1361.30425 new 1397.16508
0.139E+03
DAV: 199 -0.237454743533E+11 -0.14760E+11 -0.51555E+10 7680 0.789E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1397.16508 new 1355.46975
0.121E+03
DAV: 200 -0.146075812101E+11 0.91379E+10 -0.82896E+10 7704 0.807E+03
-----------------------------------------------------------------------------
| |
| 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 electronic self-consistency was not achieved in the given |
| number of steps (NELM). The forces and other quantities evaluated |
| might not be reliable so examine the results carefully. If you find |
| spurious results, we suggest increasing NELM, if you were close to |
| convergence or switching to a different ALGO or adjusting the |
| density mixing parameters otherwise. |
| |
-----------------------------------------------------------------------------
BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1355.46975 new 1358.62111
2 F= -.14607581E+11 E0= -.14607581E+11 d E =-.146076E+11
ZBRENT: can't locate minimum, use default step
trial-energy change:************ 1 .order************************************
step: 4.0000(harm= 4.0000) dis= 0.00000 next Energy=************* (dE=-0.401E+13)
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 0.577529448187E+05 0.23746E+11 -0.44177E+05 7640 0.655E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1358.62111 new 2171.74766
0.115E+04
DAV: 2 0.502765324035E+05 -0.74764E+04 -0.13333E+05 7368 0.276E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.74766 new 2171.89852
0.845E+03
DAV: 3 0.585563338472E+05 0.82798E+04 -0.27274E+04 7120 0.127E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.89852 new 2171.67611
0.240E+03
DAV: 4 0.613334550350E+05 0.27771E+04 -0.85374E+03 7796 0.838E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.67611 new 2171.64611
0.163E+03
DAV: 5 0.624428953027E+05 0.11094E+04 -0.33269E+03 7408 0.472E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.64611 new 2171.57069
0.931E+02
DAV: 6 0.627478125333E+05 0.30492E+03 -0.38501E+03 7624 0.563E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.57069 new 2171.62868
0.801E+02
DAV: 7 0.643206888601E+05 0.15729E+04 -0.17583E+03 7340 0.405E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.62868 new 2171.59526
0.395E+02
DAV: 8 0.646582019481E+05 0.33751E+03 -0.55605E+02 7416 0.235E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.59526 new 2171.54670
0.571E+02
DAV: 9 0.649136628367E+05 0.25546E+03 -0.34723E+02 6712 0.166E+01 0.397E+02
DAV: 10 0.649708521011E+05 0.57189E+02 -0.12296E+02 6448 0.112E+01 0.351E+02
DAV: 11 0.651653760531E+05 0.19452E+03 -0.71206E+01 7288 0.107E+01 0.254E+02
DAV: 12 0.652747528610E+05 0.10938E+03 -0.43289E+01 6468 0.136E+01 0.352E+02
DAV: 13 0.655810776382E+05 0.30632E+03 -0.10184E+02 6688 0.174E+01 0.284E+02
DAV: 14 0.659106700784E+05 0.32959E+03 -0.85119E+01 6304 0.982E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.53683 new 2171.50611
0.197E+02
DAV: 15 0.658746672048E+05 -0.36003E+02 -0.46784E+01 6704 0.104E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.50611 new 2171.53752
0.361E+02
DAV: 16 0.658993713695E+05 0.24704E+02 -0.34604E+01 6776 0.415E+00 0.353E+02
DAV: 17 0.658951216560E+05 -0.42497E+01 -0.80688E+00 8008 0.182E+00 0.370E+02
DAV: 18 0.660014459226E+05 0.10632E+03 -0.21251E+01 7744 0.739E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 2171.54336 new 2171.51058
0.201E+02
DAV: 19 0.660890267335E+05 0.87581E+02 -0.33838E+01 7200 0.824E+00 0.148E+02
DAV: 20 0.661120017590E+05 0.22975E+02 -0.31960E+01 6672 0.470E+00 0.142E+02
DAV: 21 0.661373647078E+05 0.25363E+02 -0.15685E+01 7328 0.313E+00 0.157E+02
DAV: 22 0.661463097685E+05 0.89451E+01 -0.50831E+00 7032 0.268E+00 0.126E+02
DAV: 23 0.661441454996E+05 -0.21643E+01 -0.47930E+00 6496 0.357E+00 0.157E+02
DAV: 24 0.661664490316E+05 0.22304E+02 -0.39792E+00 6520 0.162E+00 0.148E+02
DAV: 25 0.661661395225E+05 -0.30951E+00 -0.35843E+00 7336 0.218E+00 0.140E+02
DAV: 26 0.662040714479E+05 0.37932E+02 -0.62300E+00 7044 0.321E+00 0.852E+01
DAV: 27 0.662074948070E+05 0.34234E+01 -0.58575E+00 6048 0.295E+00 0.102E+02
DAV: 28 0.662113598939E+05 0.38651E+01 -0.27148E+00 6684 0.177E+00 0.856E+01
DAV: 29 0.662108727721E+05 -0.48712E+00 -0.12469E+00 6760 0.667E-01 0.859E+01
DAV: 30 0.662109141457E+05 0.41374E-01 -0.80470E-01 8408 0.102E+00 0.810E+01
DAV: 31 0.662075279216E+05 -0.33862E+01 -0.10909E+00 6896 0.153E+00 0.836E+01
DAV: 32 0.662080797285E+05 0.55181E+00 -0.72425E-01 6192 0.924E-01 0.824E+01
DAV: 33 0.662078029363E+05 -0.27679E+00 -0.35810E-01 6904 0.490E-01 0.855E+01
DAV: 34 0.662088896046E+05 0.10867E+01 -0.15972E-01 7096 0.252E-01 0.845E+01
DAV: 35 0.662075612017E+05 -0.13284E+01 -0.69772E-01 8152 0.108E+00 0.917E+01
DAV: 36 0.662095040744E+05 0.19429E+01 -0.69698E-01 5792 0.517E-01 0.901E+01
DAV: 37 0.662094982368E+05 -0.58376E-02 -0.86565E-02 8152 0.198E-01 0.899E+01
DAV: 38 0.662096719809E+05 0.17374E+00 -0.93317E-02 7560 0.379E-01 0.900E+01
DAV: 39 0.662075516900E+05 -0.21203E+01 -0.22185E-01 6696 0.539E-01 0.958E+01
DAV: 40 0.662085414092E+05 0.98972E+00 -0.12570E-01 6568 0.378E-01 0.936E+01
DAV: 41 0.662112162447E+05 0.26748E+01 -0.56037E-01 7008 0.132E+00 0.888E+01
DAV: 42 0.662125021643E+05 0.12859E+01 -0.14541E+00 7632 0.224E+00 0.934E+01
DAV: 43 0.662164040993E+05 0.39019E+01 -0.20725E+00 7456 0.148E+00 0.955E+01
DAV: 44 0.662173755586E+05 0.97146E+00 -0.11487E+00 6896 0.167E+00 0.857E+01
DAV: 45 0.662188825890E+05 0.15070E+01 -0.10960E+00 6848 0.141E+00 0.811E+01
DAV: 46 0.662152391700E+05 -0.36434E+01 -0.30784E+00 7496 0.321E+00 0.124E+02
DAV: 47 0.662158352065E+05 0.59604E+00 -0.27839E+00 6760 0.265E+00 0.121E+02
DAV: 48 0.662163934502E+05 0.55824E+00 -0.92816E-01 6568 0.640E-01 0.120E+02
DAV: 49 0.662167884839E+05 0.39503E+00 -0.25891E-01 8640 0.255E-01 0.120E+02
DAV: 50 0.662176304183E+05 0.84193E+00 -0.77273E-02 8488 0.359E-01 0.117E+02
DAV: 51 0.662199413263E+05 0.23109E+01 -0.35328E-01 7368 0.130E+00 0.105E+02
DAV: 52 0.662170345484E+05 -0.29068E+01 -0.34321E+00 7392 0.423E+00 0.745E+01
DAV: 53 0.662176326639E+05 0.59812E+00 -0.46226E+00 6600 0.128E+00 0.711E+01
DAV: 54 0.662173916934E+05 -0.24097E+00 -0.10733E+00 8552 0.553E-01 0.680E+01
DAV: 55 0.662191597697E+05 0.17681E+01 -0.21585E-01 6860 0.558E-01 0.697E+01
DAV: 56 0.662245041271E+05 0.53444E+01 -0.15783E+00 7984 0.217E+00 0.740E+01
DAV: 57 0.662097411086E+05 -0.14763E+02 -0.80080E+00 7792 0.466E+00 0.120E+02
DAV: 58 0.662176259507E+05 0.78848E+01 -0.59360E+00 6448 0.216E+00 0.126E+02
DAV: 59 0.662149625648E+05 -0.26634E+01 -0.21509E+00 8072 0.186E+00 0.140E+02
DAV: 60 0.662208678887E+05 0.59053E+01 -0.19165E+00 7528 0.195E+00 0.125E+02
DAV: 61 0.662210192988E+05 0.15141E+00 -0.30601E+00 7024 0.198E+00 0.117E+02
DAV: 62 0.662153027125E+05 -0.57166E+01 -0.31230E+00 6984 0.314E+00 0.125E+02
DAV: 63 0.662173984010E+05 0.20957E+01 -0.30845E+00 7056 0.222E+00 0.109E+02
DAV: 64 0.662150798626E+05 -0.23185E+01 -0.18416E+00 6504 0.108E+00 0.106E+02
DAV: 65 0.662161632340E+05 0.10834E+01 -0.70485E-01 8264 0.465E-01 0.107E+02
DAV: 66 0.662162261814E+05 0.62947E-01 -0.39108E-01 8072 0.700E-01 0.104E+02
DAV: 67 0.662205296082E+05 0.43034E+01 -0.20718E+00 7744 0.299E+00 0.788E+01
DAV: 68 0.662211481667E+05 0.61856E+00 -0.17501E+00 7008 0.195E+00 0.748E+01
DAV: 69 0.662222012283E+05 0.10531E+01 -0.15738E+00 7896 0.167E+00 0.701E+01
DAV: 70 0.662205938841E+05 -0.16073E+01 -0.17318E+00 6328 0.170E+00 0.704E+01
DAV: 71 0.662206843095E+05 0.90425E-01 -0.87496E-01 6536 0.118E+00 0.672E+01
DAV: 72 0.662191509435E+05 -0.15334E+01 -0.14076E+00 7604 0.195E+00 0.549E+01
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