Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR SiO ClH
POSCAR found : 4 types and 75 ions
NWRITE = 1
NWRITE = 1
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| The distance between some ions is very small. Please check the |
| nearest-neighbor list in the OUTCAR file. |
| I HOPE YOU KNOW WHAT YOU ARE DOING! |
| |
-----------------------------------------------------------------------------
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
creating 32 CUFFT plans with grid size 54 x 126 x 40...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.231658910716E+04 0.23166E+04 -0.10117E+05 3735 0.851E+02
DAV: 2 0.258706024228E+03 -0.20579E+04 -0.19638E+04 4869 0.225E+02
DAV: 3 -0.650282648198E+02 -0.32373E+03 -0.31802E+03 4383 0.931E+01
DAV: 4 -0.753454906240E+02 -0.10317E+02 -0.10270E+02 4428 0.183E+01
DAV: 5 -0.756079727433E+02 -0.26248E+00 -0.26224E+00 4482 0.273E+00 0.182E+03
DAV: 6 0.161072106377E+03 0.23668E+03 -0.44150E+02 3780 0.483E+01 0.769E+02
DAV: 7 0.108714155125E+03 -0.52358E+02 -0.51191E+02 4293 0.333E+01 0.481E+02
DAV: 8 0.150524707690E+03 0.41811E+02 -0.14197E+03 4023 0.279E+01 0.124E+02
DAV: 9 0.110704616429E+03 -0.39820E+02 -0.11298E+03 3933 0.993E+01 0.243E+02
DAV: 10 0.164918194721E+03 0.54214E+02 -0.32555E+02 4131 0.178E+01 0.369E+02
DAV: 11 0.144756373316E+03 -0.20162E+02 -0.51114E+01 4185 0.734E+00 0.272E+02
DAV: 12 0.136036964558E+03 -0.87194E+01 -0.93931E+00 4482 0.639E+00 0.191E+02
DAV: 13 0.122490613013E+03 -0.13546E+02 -0.94230E+00 4275 0.630E+00 0.846E+01
DAV: 14 0.996692233759E+02 -0.22821E+02 -0.61223E+01 5481 0.667E+00 0.409E+01
DAV: 15 0.104009797383E+03 0.43406E+01 -0.19352E+02 4068 0.247E+01 0.370E+01
DAV: 16 0.100688170160E+03 -0.33216E+01 -0.17654E+01 4086 0.634E+00 0.274E+01
DAV: 17 0.597472706803E+02 -0.40941E+02 -0.34878E+02 4707 0.344E+00 0.426E+01
DAV: 18 0.103590252469E+03 0.43843E+02 -0.37577E+02 3789 0.719E+00 0.220E+01
DAV: 19 0.908972790579E+02 -0.12693E+02 -0.55228E+00 3843 0.316E+00 0.140E+01
DAV: 20 0.819283713831E+02 -0.89689E+01 -0.73127E+00 3942 0.341E+00 0.108E+01
DAV: 21 0.791546628897E+02 -0.27737E+01 -0.71446E-01 4446 0.158E+00 0.115E+01
DAV: 22 0.759696480150E+02 -0.31850E+01 -0.78960E-01 4122 0.151E+00 0.103E+01
DAV: 23 0.639156089502E+02 -0.12054E+02 -0.80343E+00 4113 0.462E+00 0.150E+01
DAV: 24 -0.135046349348E+04 -0.14144E+04 -0.13128E+04 4716 0.310E+01 0.128E+02
DAV: 25 -0.275473506276E+05 -0.26197E+05 -0.88327E+04 4905 0.720E+02 0.143E+02
DAV: 26 -0.347929872763E+06 -0.32038E+06 -0.60272E+06 5247 0.728E+02 0.270E+02
DAV: 27 0.181018629873E+03 0.34811E+06 -0.12908E+04 3870 0.100E+02 0.153E+02
DAV: 28 0.760031152063E+02 -0.10502E+03 -0.61374E+02 4401 0.137E+01 0.812E+01
DAV: 29 0.345897097190E+02 -0.41413E+02 -0.27115E+02 4050 0.349E+01 0.502E+01
DAV: 30 -0.462973850720E+04 -0.46643E+04 -0.46273E+04 6210 0.129E+01 0.140E+02
DAV: 31 -0.101926720321E+05 -0.55629E+04 -0.30113E+04 4698 0.236E+02 0.147E+02
DAV: 32 -0.629860981430E+02 0.10130E+05 -0.46358E+03 4482 0.335E+01 0.901E+01
DAV: 33 -0.453137074685E+04 -0.44684E+04 -0.93563E+03 4374 0.153E+02 0.131E+02
DAV: 34 0.600706257488E+02 0.45914E+04 -0.11691E+04 4158 0.416E+01 0.461E+01
DAV: 35 -0.385714925285E+03 -0.44579E+03 -0.38784E+03 4806 0.131E+01 0.875E+01
DAV: 36 0.265747129817E+02 0.41229E+03 -0.27851E+04 3960 0.142E+02 0.480E+01
DAV: 37 0.562906640342E+02 0.29716E+02 -0.27351E+01 4050 0.494E+00 0.397E+01
DAV: 38 -0.310187542451E+04 -0.31582E+04 -0.30413E+04 4968 0.304E+01 0.138E+02
DAV: 39 -0.718512842578E+04 -0.40833E+04 -0.20164E+04 4248 0.171E+02 0.130E+02
DAV: 40 -0.127634889863E+05 -0.55784E+04 -0.42760E+02 4599 0.396E+01 0.132E+02
DAV: 41 -0.177874348636E+02 0.12746E+05 -0.18749E+05 3978 0.761E+01 0.521E+01
DAV: 42 0.445040661649E+02 0.62292E+02 -0.48190E+00 4068 0.421E+00 0.455E+01
DAV: 43 -0.361713545208E+04 -0.36616E+04 -0.31430E+04 5490 0.968E+00BRMIX: very serious problems
the old and the new charge density differ
old charge density: 293.99999 new 298.53090
0.215E+02
DAV: 44 -0.426442463919E+04 -0.64729E+03 -0.21050E+05 4581 0.182E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 298.53090 new 295.45140
0.914E+01
DAV: 45 -0.107687646265E+03 0.41567E+04 -0.19379E+03 4347 0.317E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 295.45140 new 299.21612
0.500E+01
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.284006604784144E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
1.284006604784144E-005
1.284006604784144E-005
DAV: 46 -0.353144709541E+04 -0.34238E+04 -0.23488E+04 5274 0.161E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 299.21612 new 307.55921
0.303E+02
DAV: 47 -0.148020472506E+05 -0.11271E+05 -0.14939E+05 4572 0.971E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 307.55921 new 303.36913
0.135E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.932581820318943E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.932581820318943E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.932581820318943E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.413303766865322E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-4.362712342762394E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-2.577180002625155E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.413303766865322E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-4.362712342762394E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-2.577180002625155E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.413303766865322E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-4.362712342762394E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-2.577180002625155E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
4.852607282334745E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
6.199814328083858E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
4.852607282334745E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
6.199814328083858E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
4.852607282334745E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
6.199814328083858E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-2.914723090838868E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-2.914723090838868E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-2.914723090838868E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.152465765887683E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.436323224619506E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.152465765887683E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.436323224619506E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
3.152465765887683E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
1.436323224619506E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.874853256725884E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.874853256725884E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.874853256725884E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.665393397383636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.661274806064588E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.085103702851435E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.665393397383636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.661274806064588E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.085103702851435E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.665393397383636E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.661274806064588E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
3.085103702851435E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.033666609011054E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.033666609011054E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-1.033666609011054E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.560417407330021E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.560417407330021E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.560417407330021E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-5.792820161755448E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-5.792820161755448E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-5.792820161755448E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-9.063176385625685E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-9.063176385625685E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-9.063176385625685E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-7.792586385568480E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-7.792586385568480E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-7.792586385568480E-005
DAV: 48 -0.413973146487E+04 0.10662E+05 -0.11488E+04 4770 0.786E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 303.36913 new 310.29068
0.312E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.457984489305349E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.457984489305349E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
1.457984489305349E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-5.806838490458910E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-5.806838490458910E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-5.806838490458910E-005
DAV: 49 -0.168925927782E+04 0.24505E+04 -0.17829E+05 4761 0.168E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 310.29068 new 307.85446
0.146E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.412961140493486E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.412961140493486E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
1.412961140493486E-005
DAV: 50 -0.153667116187E+04 0.15259E+03 -0.33520E+02 4491 0.307E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 307.85446 new 303.48029
0.134E+02
DAV: 51 -0.120426334933E+05 -0.10506E+05 0.17768E+02 4293 0.349E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 303.48029 new 303.37344
0.109E+02
DAV: 52 -0.183070590072E+04 0.10212E+05 -0.21434E+02 4428 0.261E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 303.37344 new 297.86406
0.118E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.600475443985005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.600475443985005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 26
1.600475443985005E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-1.392446494699032E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-1.392446494699032E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 29
-1.392446494699032E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.015494038582939E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-1.015494038582939E-005
-1.015494038582939E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.379714345734691E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.379714345734691E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.379714345734691E-005
DAV: 53 -0.636348799423E+04 -0.45328E+04 -0.48710E+02 4302 0.283E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 297.86406 new 296.92959
0.135E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.558475710243141E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.558475710243141E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
1.558475710243141E-005
DAV: 54 -0.714994474179E+04 -0.78646E+03 -0.92957E+02 4428 0.307E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 296.92959 new 293.22570
0.143E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.059256911281838E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.059256911281838E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.059256911281838E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-1.128704953257553E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-1.128704953257553E-005
-1.128704953257553E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.934369282978840E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.934369282978840E-005
1.934369282978840E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.803803103554425E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.803803103554425E-005
1.803803103554425E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.903573511884424E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.903573511884424E-005
1.903573511884424E-005
DAV: 55 -0.174551613124E+06 -0.16740E+06 -0.30329E+03 4167 0.375E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 293.22570 new 294.31338
0.171E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-4.896148878117129E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 43
-4.896148878117129E-005
-4.896148878117129E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
2.879485860451237E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
2.879485860451237E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
2.879485860451237E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.312794624562323E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.312794624562323E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
1.312794624562323E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.168990529677485E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
1.168990529677485E-005
1.168990529677485E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.582494141475302E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.582494141475302E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-1.582494141475302E-005
DAV: 56 -0.153655447893E+05 0.15919E+06 -0.23046E+04 4329 0.458E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 294.31338 new 291.85435
0.154E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.465536369140538E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.465536369140538E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.465536369140538E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.621496813118284E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.621496813118284E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-1.621496813118284E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.851904629823030E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.851904629823030E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.851904629823030E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-6.080978367335101E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-6.080978367335101E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 22
-6.080978367335101E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
4.205796071319686E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 27
4.205796071319686E-005
4.205796071319686E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.272725030639744E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.272725030639744E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-1.272725030639744E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-1.683777828235885E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-1.683777828235885E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-1.683777828235885E-005
DAV: 57 -0.144739977203E+05 0.89155E+03 -0.10269E+04 4275 0.423E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 291.85435 new 292.53867
0.128E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.571862106858293E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.740324928796572E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.571862106858293E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.740324928796572E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
-3.571862106858293E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
-4.740324928796572E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-4.663294736820823E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-4.663294736820823E-005
-4.663294736820823E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-6.262408882721470E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-6.262408882721470E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-6.262408882721470E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.359763158235837E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.359763158235837E-005
-2.359763158235837E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.091626687781026E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.091626687781026E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-3.091626687781026E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.657256992636976E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 25
-3.657256992636976E-005
-3.657256992636976E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.322852569660731E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.322852569660731E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 17
-6.322852569660731E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.955451004120418E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.955451004120418E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-1.955451004120418E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.280811265792917E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.280811265792917E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-2.280811265792917E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.129963031920485E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.129963031920485E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.129963031920485E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.134455445790481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.134455445790481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.134455445790481E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-1.508942825078300E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-1.508942825078300E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-1.508942825078300E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-2.163213512048870E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-2.163213512048870E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 8
-2.163213512048870E-005
DAV: 58 -0.447356111595E+05 -0.30262E+05 -0.21540E+05 4374 0.500E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 292.53867 new 291.97942
0.150E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-1.070199541240927E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-1.070199541240927E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
-1.070199541240927E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.282456987839225E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-2.881711882847729E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.282456987839225E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-2.881711882847729E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
-1.282456987839225E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 35
-2.881711882847729E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
1.893296596190375E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
1.893296596190375E-005
1.893296596190375E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.161381122446895E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.161381122446895E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.161381122446895E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.238031118581930E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.238031118581930E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.238031118581930E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.679430905588764E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.679430905588764E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 15
-3.679430905588764E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.174454455763350E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.174454455763350E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.174454455763350E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.503382350000047E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.845782913185444E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.503382350000047E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.845782913185444E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 4
1.503382350000047E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.845782913185444E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-2.708437912791389E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-2.081303473490509E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-2.708437912791389E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-2.081303473490509E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
-2.708437912791389E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-2.081303473490509E-005
DAV: 59 -0.881443092658E+04 0.35921E+05 -0.24179E+03 4176 0.441E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 291.97942 new 288.16640
0.187E+02
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-7.019771083704268E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-7.019771083704268E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.105436203064653E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 12
-7.019771083704268E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.105436203064653E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 18
1.105436203064653E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.332518896810114E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.332518896810114E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
1.332518896810114E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.329226990223133E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.329226990223133E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-3.329226990223133E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
2.500775577293151E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
2.500775577293151E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
2.500775577293151E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.537732306561900E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.537732306561900E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-1.240846030291051E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.537732306561900E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
-1.240846030291051E-005
-1.240846030291051E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.668601396187573E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.668601396187573E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
-1.668601396187573E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.042314881053834E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.061645190290080E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 5
1.042314881053834E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.061645190290080E-005
1.042314881053834E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.061645190290080E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.427688670236571E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.591305604803368E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.427688670236571E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.591305604803368E-005
1.427688670236571E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
-1.591305604803368E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.052245483027759E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.268121663651080E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 6
-1.052245483027759E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.268121663651080E-005
-1.052245483027759E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 7
1.268121663651080E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.472417779348679E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.094417926347163E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
1.472417779348679E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.094417926347163E-005
1.472417779348679E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.094417926347163E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.458274129290527E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.458274129290527E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-2.412939788083230E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.978568164286824E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.219743916813423E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 1
1.458274129290527E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-2.412939788083230E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.978568164286824E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.219743916813423E-005
-2.412939788083230E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.978568164286824E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 9
1.219743916813423E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.062059981066240E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.062059981066240E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 3
-1.062059981066240E-005
DAV: 60 -0.236272550068E+06 -0.22746E+06 -0.16975E+05 4248 0.644E+01
-----------------------------------------------------------------------------
| |
| 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: 288.16640 new 288.48799
1 F= -.23627255E+06 E0= -.23627255E+06 d E =-.122566E-01 mag= 28.1745