Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR ZrO SiN C H
POSCAR found : 6 types and 120 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 50 x 54 x 120...
creating 32 CUFFT plans with grid size 50 x 54 x 120...
creating 32 CUFFT plans with grid size 50 x 54 x 120...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.921436496969E+04 0.92144E+04 -0.37963E+05 4431 0.127E+03
DAV: 2 0.995637348458E+03 -0.82187E+04 -0.79913E+04 4953 0.405E+02
DAV: 3 0.125990670589E+03 -0.86965E+03 -0.86264E+03 4725 0.128E+02
DAV: 4 0.503940998397E+02 -0.75597E+02 -0.75450E+02 7377 0.313E+01
DAV: 5 0.397108240472E+02 -0.10683E+02 -0.10682E+02 5757 0.702E+00 0.576E+02
DAV: 6 0.301275652339E+03 0.26156E+03 -0.22229E+03 4641 0.612E+01 0.125E+02
DAV: 7 0.314630664180E+03 0.13355E+02 -0.24365E+02 5016 0.203E+01 0.772E+01
DAV: 8 0.303346249296E+03 -0.11284E+02 -0.34987E+02 4983 0.122E+01 0.709E+01
DAV: 9 0.299157039176E+03 -0.41892E+01 -0.49977E+01 4812 0.425E+00 0.566E+01
DAV: 10 0.286441742597E+03 -0.12715E+02 -0.86934E+01 5163 0.615E+00 0.842E+01
DAV: 11 0.281382941279E+03 -0.50588E+01 -0.34875E+01 5199 0.415E+00 0.877E+01
DAV: 12 0.281607145726E+03 0.22420E+00 -0.23180E+00 4623 0.164E+00 0.897E+01
DAV: 13 0.280933514799E+03 -0.67363E+00 -0.23686E+01 5370 0.674E+00 0.940E+01
DAV: 14 0.283370223138E+03 0.24367E+01 -0.83620E+00 5370 0.625E+00 0.103E+02
DAV: 15 0.279679742430E+03 -0.36905E+01 -0.29773E+02 6036 0.237E+01 0.865E+01
DAV: 16 0.264118277967E+03 -0.15561E+02 -0.18466E+02 5169 0.106E+01 0.107E+02
DAV: 17 0.280138560535E+03 0.16020E+02 -0.11661E+02 5019 0.614E+00 0.126E+02
DAV: 18 -0.131782742915E+04 -0.15980E+04 -0.13858E+04 7395 0.197E+01 0.822E+03
DAV: 19 0.393733765778E+03 0.17116E+04 -0.11811E+04 5655 0.835E+01 0.171E+02
DAV: 20 -0.944023321644E+07 -0.94406E+07 -0.94473E+07 4503 0.123E+03 0.186E+03
DAV: 21 -0.395126442453E+04 0.94363E+07 -0.59602E+04 6021 0.117E+02 0.268E+03
DAV: 22 0.102798557465E+04 0.49792E+04 -0.24515E+05 4677 0.694E+02 0.291E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.199724158463808E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.199724158463808E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
-3.199724158463808E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.923956833287385E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.923956833287385E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.923956833287385E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.736479564184342E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.736479564184342E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-2.736479564184342E-005
DAV: 23 -0.397936086310E+09 -0.39794E+09 -0.14412E+09 7707 0.417E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 819.00006 new 823.19781
0.449E+03
DAV: 24 -0.295172004623E+05 0.39791E+09 -0.16282E+05 5214 0.758E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 823.19781 new 829.59290
0.923E+02
DAV: 25 0.107598254061E+04 0.30593E+05 -0.34918E+04 5361 0.271E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 829.59290 new 822.18780
0.565E+02
DAV: 26 0.827230138311E+03 -0.24875E+03 -0.65530E+03 5583 0.110E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 822.18780 new 820.17917
0.877E+02
DAV: 27 0.856509898804E+04 0.77379E+04 -0.49499E+03 5907 0.924E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 820.17917 new 819.29417
0.833E+02
DAV: 28 -0.235364901113E+06 -0.24393E+06 -0.20561E+06 5355 0.104E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 819.29417 new 827.54182
0.443E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.321558771043616E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.293422074215235E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.331174411798570E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.362126571531225E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.321558771043616E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.293422074215235E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.331174411798570E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.362126571531225E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
1.321558771043616E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
1.293422074215235E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.331174411798570E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.362126571531225E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
1.714105273799032E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
1.714105273799032E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
1.714105273799032E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
1.827020187312937E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
1.836934729297004E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
1.827020187312937E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
1.836934729297004E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
1.827020187312937E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
1.836934729297004E-005
DAV: 29 -0.357546840736E+11 -0.35754E+11 -0.12707E+11 5883 0.119E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 827.54182 new 816.15495
0.300E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
7.905854253195594E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
7.905854253195594E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
7.905854253195594E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
9.266099738144158E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
9.266099738144158E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
9.266099738144158E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-6.420849529984958E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-6.420849529984958E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-6.420849529984958E-005
DAV: 30 -0.628239926650E+09 0.35126E+11 -0.61466E+09 5526 0.318E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 816.15495 new 806.81145
0.316E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
7.534092862131105E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
7.534092862131105E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
7.534092862131105E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
4.865375155443683E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.043881460070324E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
4.865375155443683E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.043881460070324E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
4.865375155443683E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
1.043881460070324E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-5.956689987590256E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-5.956689987590256E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-5.956689987590256E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
5.030296279347403E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
5.030296279347403E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
5.030296279347403E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
4.794001778174807E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
4.794001778174807E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 28
4.794001778174807E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
4.173470748542849E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
4.173470748542849E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
4.173470748542849E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.693047186166943E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.693047186166943E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
1.693047186166943E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
3.673594378052067E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
3.673594378052067E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
3.673594378052067E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.019217574210968E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.019217574210968E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.019217574210968E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.335903765297316E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
2.110202009131610E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.335903765297316E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
2.110202009131610E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.335903765297316E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
2.110202009131610E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
3.457463415952480E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
2.356413579355975E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
3.457463415952480E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
2.356413579355975E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
3.457463415952480E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
2.356413579355975E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
2.802694196185221E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
2.802694196185221E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
2.802694196185221E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
2.854499122046054E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.229975971794351E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
2.854499122046054E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.229975971794351E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
2.854499122046054E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.229975971794351E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
3.344214325388682E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
4.476273397796366E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
3.344214325388682E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
4.476273397796366E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 30
3.344214325388682E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
4.476273397796366E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
2.351317339535708E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
2.351317339535708E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 37
2.351317339535708E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.041025292117063E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.041025292117063E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-2.041025292117063E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
3.949058366281488E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
3.949058366281488E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
3.949058366281488E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.892921605181434E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.892921605181434E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
2.892921605181434E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-8.111293386679861E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-8.111293386679861E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-8.111293386679861E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
2.078864427792893E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
2.078864427792893E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
2.078864427792893E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.229952396335078E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.229952396335078E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.229952396335078E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.817887194923622E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.817887194923622E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-2.817887194923622E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
2.910603802026374E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
2.910603802026374E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
2.910603802026374E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.967874010955257E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.450885399806448E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.967874010955257E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.450885399806448E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.967874010955257E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.450885399806448E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-4.571326529960317E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-4.571326529960317E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-4.571326529960317E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-3.797053729917304E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-3.797053729917304E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 34
-3.797053729917304E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.823505801994759E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.823505801994759E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.823505801994759E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-8.121772550997515E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-7.257925687157681E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-8.121772550997515E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-7.257925687157681E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-8.121772550997515E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-7.257925687157681E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
9.367682707327401E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
9.367682707327401E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
9.367682707327401E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
3.930338965990502E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
3.345774991636759E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.429405459315888E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
3.930338965990502E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
3.345774991636759E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.429405459315888E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
3.930338965990502E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
3.345774991636759E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.429405459315888E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-1.587070873188096E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-1.587070873188096E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-1.587070873188096E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.253624368491050E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.253624368491050E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-1.253624368491050E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.398941260255418E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.274375959199611E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.054332390409119E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.398941260255418E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.274375959199611E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.054332390409119E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.398941260255418E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.274375959199611E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.054332390409119E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.880758297630460E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.880758297630460E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.880758297630460E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-4.852634843972812E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.337072731251498E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-4.852634843972812E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.337072731251498E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-4.852634843972812E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-3.337072731251498E-004
DAV: 31 -0.343220236778E+06 0.62790E+09 -0.12841E+05 5871 0.863E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 806.81145 new 767.43504
0.197E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-4.082082786852659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-4.082082786852659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 39
-4.082082786852659E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
6.979084684560941E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
6.979084684560941E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
6.979084684560941E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.201651171959477E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.201651171959477E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
-1.201651171959477E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
9.929715380136876E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
9.929715380136876E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
9.929715380136876E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.406905572306334E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.406905572306334E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.406905572306334E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
3.922979110552091E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
3.922979110552091E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
3.922979110552091E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.395547776636973E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.395547776636973E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.395547776636973E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.498041955352633E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.498041955352633E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.498041955352633E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
5.295609546050171E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
5.295609546050171E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
5.295609546050171E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.500692785257827E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.500692785257827E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-3.500692785257827E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-5.541374299450146E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-5.541374299450146E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-5.541374299450146E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.381121610322707E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.381121610322707E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.381121610322707E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
3.725825710468832E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
3.725825710468832E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
3.725825710468832E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
5.541164430910280E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
5.541164430910280E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
5.541164430910280E-005
DAV: 32 -0.354908825275E+08 -0.35148E+08 -0.10380E+07 4473 0.139E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 767.43504 new 736.56469
0.390E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.881771385532957E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.881771385532957E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.881771385532957E-005
DAV: 33 -0.505366524996E+08 -0.15046E+08 -0.65970E+07 4128 0.196E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 736.56469 new 706.15850
0.369E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
1.708004665853755E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
1.708004665853755E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
1.708004665853755E-004
DAV: 34 -0.191794846468E+09 -0.14126E+09 -0.16833E+07 4317 0.190E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 706.15850 new 684.56010
0.397E+03
DAV: 35 -0.139222046467E+09 0.52573E+08 -0.20939E+07 4368 0.231E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 684.56010 new 669.86003
0.388E+03
DAV: 36 -0.171936402910E+09 -0.32714E+08 -0.14852E+08 4614 0.255E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 669.86003 new 653.10226
0.454E+03
DAV: 37 -0.158740980847E+09 0.13195E+08 -0.74680E+06 4524 0.228E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 653.10226 new 626.02972
0.506E+03
DAV: 38 -0.207006269005E+09 -0.48265E+08 -0.13383E+08 4791 0.297E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 626.02972 new 619.57644
0.558E+03
DAV: 39 -0.177650206746E+09 0.29356E+08 -0.26210E+07 4548 0.296E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 619.57644 new 588.42632
0.603E+03
DAV: 40 -0.374691412354E+09 -0.19704E+09 -0.20294E+08 4695 0.371E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 588.42632 new 565.97855
0.647E+03
DAV: 41 -0.609279036391E+09 -0.23459E+09 -0.10323E+08 5025 0.375E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 565.97855 new 557.19430
0.674E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.374625360025434E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.374625360025434E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.374625360025434E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-8.879031326558903E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-8.879031326558903E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-8.879031326558903E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-5.500289720862082E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-5.500289720862082E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-5.500289720862082E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.569597869553394E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.569597869553394E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.569597869553394E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
2.500462070404874E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
2.500462070404874E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
2.500462070404874E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-3.083168724075173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-3.083168724075173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-3.083168724075173E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.436139937870242E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.436139937870242E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-2.436139937870242E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.947686754474067E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.947686754474067E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.947686754474067E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
2.051156565706204E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
2.051156565706204E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 38
2.051156565706204E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
1.963565711661905E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
1.963565711661905E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 45
1.963565711661905E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
1.775411861329726E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.211794011625568E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
1.775411861329726E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.211794011625568E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
1.775411861329726E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.211794011625568E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.070095050875909E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.070095050875909E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.070095050875909E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
1.715778721555552E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
1.715778721555552E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
1.715778721555552E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.395723847855254E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.395723847855254E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.395723847855254E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
3.879992983161168E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
3.879992983161168E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
3.879992983161168E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-5.497990506641905E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-5.497990506641905E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-5.497990506641905E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.872082239628236E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.872082239628236E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-1.872082239628236E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
7.362846895417189E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
7.362846895417189E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
7.362846895417189E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
7.211832786496221E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
7.211832786496221E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
7.211832786496221E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
7.059122343577444E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
7.059122343577444E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
7.059122343577444E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.328226739334301E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.328226739334301E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
1.328226739334301E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.997343313832841E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.997343313832841E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
1.997343313832841E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
3.935746634178285E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
3.299979431141632E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
3.935746634178285E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
3.299979431141632E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
3.935746634178285E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
3.299979431141632E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.915984391413332E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.915984391413332E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.915984391413332E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.252972647060898E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.252972647060898E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
-1.252972647060898E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.725259644643519E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.725259644643519E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.725259644643519E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-2.216298087634383E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-1.009792364145671E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-2.216298087634383E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-1.009792364145671E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 40
-2.216298087634383E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 42
-1.009792364145671E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.625521913154187E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.395547490431429E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.625521913154187E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.395547490431429E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
3.625521913154187E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.395547490431429E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
4.275476471906465E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
4.275476471906465E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 19
4.275476471906465E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-8.089603619700048E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-8.089603619700048E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 44
-8.089603619700048E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.019300267309696E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.019300267309696E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-3.019300267309696E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-7.438393565477957E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-7.438393565477957E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-7.438393565477957E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
3.773079847841154E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
3.773079847841154E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
3.773079847841154E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.129775486103360E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.129775486103360E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 36
-1.129775486103360E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.663164075158059E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
6.038364059437681E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.663164075158059E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
6.038364059437681E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.663164075158059E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
6.038364059437681E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-4.411920583471420E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
3.175183291967615E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-4.411920583471420E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
3.175183291967615E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-4.411920583471420E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 24
3.175183291967615E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.587267586221467E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.587267586221467E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.587267586221467E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.095137157631432E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.095137157631432E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
3.095137157631432E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.868555683188119E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.389821344865703E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.401650959786403E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.868555683188119E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.389821344865703E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.401650959786403E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
2.868555683188119E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-4.389821344865703E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.401650959786403E-003
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.693834762057566E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-8.692887613916866E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.693834762057566E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-8.692887613916866E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
5.693834762057566E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-8.692887613916866E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
8.125815165840085E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
8.125815165840085E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
8.125815165840085E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-8.536611740908149E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-8.673990830071011E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-8.536611740908149E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-8.673990830071011E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-8.536611740908149E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-8.673990830071011E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-8.094808531503295E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-8.094808531503295E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-8.094808531503295E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
9.272130657757079E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
9.272130657757079E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
9.272130657757079E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-7.047075555082757E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-7.047075555082757E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-7.047075555082757E-004
DAV: 42 -0.146100026255E+08 0.59467E+09 -0.12540E+08 5256 0.375E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 557.19430 new 651.25259
0.802E+03
DAV: 43 -0.110572575766E+09 -0.95963E+08 -0.70978E+07 5151 0.318E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 651.25259 new 566.81187
0.840E+03
DAV: 44 -0.190323092562E+09 -0.79751E+08 -0.12072E+08 4851 0.378E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 566.81187 new 532.32677
0.713E+03
-----------------------------------------------------------------------------
| |
| EEEEEEE RRRRRR RRRRRR OOOOOOO RRRRRR ### ### ### |
| E R R R R O O R R ### ### ### |
| E R R R R O O R R ### ### ### |
| EEEEE RRRRRR RRRRRR O O RRRRRR # # # |
| E R R R R O O R R |
| E R R R R O O R R ### ### ### |
| EEEEEEE R R R R OOOOOOO R R ### ### ### |
| |
| ERROR FEXCP: supplied Exchange-correletion table |
| is too small, maximal index : 3939 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------
*****************************
Error running VASP parallel with MPI
#!/bin/bash
cd "/home/user/MD/TaskServer/Tasks/172.16.0.59-32000-task27501"
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"
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