Using device 0 (rank 0, local rank 0, local size 4) : Tesla V100-PCIE-16GB
Using device 2 (rank 2, local rank 2, local size 4) : Tesla V100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 4) : Tesla V100-PCIE-16GB
Using device 3 (rank 3, local rank 3, local size 4) : Tesla V100-PCIE-16GB
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 C SiH O
POSCAR found : 4 types and 27 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 50 x 50 x 80...
creating 32 CUFFT plans with grid size 50 x 50 x 80...
creating 32 CUFFT plans with grid size 50 x 50 x 80...
creating 32 CUFFT plans with grid size 50 x 50 x 80...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.649672320359E+04 0.64967E+04 -0.13639E+04 720 0.672E+02
DAV: 2 0.613509050635E+04 -0.36163E+03 -0.35182E+03 1320 0.158E+02
DAV: 3 0.603158918070E+04 -0.10350E+03 -0.99212E+02 904 0.914E+01
DAV: 4 0.602328697802E+04 -0.83022E+01 -0.80392E+01 964 0.287E+01
DAV: 5 0.602273984026E+04 -0.54714E+00 -0.54003E+00 1224 0.606E+00 0.353E+03
DAV: 6 0.603841074033E+04 0.15671E+02 -0.25349E+02 936 0.483E+01 0.412E+02
DAV: 7 0.599413367912E+04 -0.44277E+02 -0.75913E+02 1056 0.553E+01 0.143E+02
DAV: 8 0.606874440568E+04 0.74611E+02 -0.20076E+02 888 0.321E+01 0.233E+02
DAV: 9 0.605742543616E+04 -0.11319E+02 -0.18898E+02 976 0.247E+01 0.107E+02
DAV: 10 0.606901760409E+04 0.11592E+02 -0.10888E+02 1016 0.205E+01 0.524E+01
DAV: 11 0.607397184035E+04 0.49542E+01 -0.59530E+01 924 0.114E+01 0.640E+01
DAV: 12 0.606620427787E+04 -0.77676E+01 -0.69443E+01 848 0.160E+01 0.463E+01
DAV: 13 0.607666954450E+04 0.10465E+02 -0.31892E+01 788 0.772E+00 0.545E+01
DAV: 14 0.607757915227E+04 0.90961E+00 -0.23939E+00 872 0.337E+00 0.397E+01
DAV: 15 0.607783900444E+04 0.25985E+00 -0.11729E+01 852 0.435E+00 0.732E+01
DAV: 16 0.607884953873E+04 0.10105E+01 -0.40919E+00 892 0.218E+00 0.487E+01
DAV: 17 0.607913537722E+04 0.28584E+00 -0.14834E+00 872 0.128E+00 0.527E+01
DAV: 18 0.607925060981E+04 0.11523E+00 -0.64946E-02 808 0.696E-01 0.528E+01
DAV: 19 0.607927674837E+04 0.26139E-01 -0.72361E-02 920 0.299E-01 0.515E+01
DAV: 20 0.607920567149E+04 -0.71077E-01 -0.94703E-01 860 0.761E-01 0.493E+01
DAV: 21 0.607926243530E+04 0.56764E-01 -0.12411E-02 756 0.511E-01 0.493E+01
DAV: 22 0.607930467912E+04 0.42244E-01 -0.67787E-03 840 0.162E-01 0.489E+01
DAV: 23 0.607927932257E+04 -0.25357E-01 -0.45337E-02 852 0.232E-01 0.487E+01
DAV: 24 0.607930969487E+04 0.30372E-01 -0.15535E-02 888 0.198E-01 0.486E+01
DAV: 25 0.607930382324E+04 -0.58716E-02 -0.97899E-04 768 0.132E-01 0.487E+01
DAV: 26 0.607930048321E+04 -0.33400E-02 -0.56801E-04 1032 0.455E-02 0.488E+01
DAV: 27 0.607935355596E+04 0.53073E-01 -0.15962E-01 880 0.499E-01 0.490E+01
DAV: 28 0.607938012462E+04 0.26569E-01 -0.40044E-02 760 0.360E-01 0.482E+01
DAV: 29 0.607973059840E+04 0.35047E+00 -0.37369E+00 832 0.210E+00 0.394E+01
DAV: 30 0.607940092449E+04 -0.32967E+00 -0.42739E+00 936 0.223E+00 0.425E+01
DAV: 31 0.607954626217E+04 0.14534E+00 -0.11374E-01 768 0.990E-01 0.445E+01
DAV: 32 0.607958156882E+04 0.35307E-01 -0.66139E-03 908 0.276E-01 0.449E+01
DAV: 33 0.607963291423E+04 0.51345E-01 -0.18548E-01 840 0.322E-01 0.450E+01
DAV: 34 0.607960668117E+04 -0.26233E-01 -0.13361E-02 764 0.249E-01 0.451E+01
DAV: 35 0.607945230055E+04 -0.15438E+00 -0.20800E+00 776 0.116E+00 0.411E+01
DAV: 36 0.607925896938E+04 -0.19333E+00 -0.20138E-01 776 0.897E-01 0.402E+01
DAV: 37 0.607939365443E+04 0.13469E+00 -0.22414E-02 736 0.406E-01 0.400E+01
DAV: 38 0.607937921410E+04 -0.14440E-01 -0.22357E-02 900 0.229E-01 0.398E+01
DAV: 39 0.607939283633E+04 0.13622E-01 -0.14530E-01 880 0.497E-01 0.409E+01
DAV: 40 0.607940391171E+04 0.11075E-01 -0.15931E-02 776 0.244E-01 0.415E+01
DAV: 41 0.607939704669E+04 -0.68650E-02 -0.37298E-01 800 0.659E-01 0.399E+01
DAV: 42 0.607933169556E+04 -0.65351E-01 -0.74047E-02 832 0.431E-01 0.404E+01
DAV: 43 0.607908040974E+04 -0.25129E+00 -0.18990E+00 800 0.125E+00 0.380E+01
DAV: 44 0.607891917604E+04 -0.16123E+00 -0.30637E-01 800 0.108E+00 0.361E+01
DAV: 45 0.607913909638E+04 0.21992E+00 -0.35386E+00 832 0.203E+00 0.390E+01
DAV: 46 0.607885197682E+04 -0.28712E+00 -0.13166E+00 784 0.203E+00 0.316E+01
DAV: 47 0.607878490649E+04 -0.67070E-01 -0.30305E-01 880 0.871E-01 0.271E+01
DAV: 48 0.607889100560E+04 0.10610E+00 -0.36659E-01 808 0.942E-01 0.243E+01
DAV: 49 0.607908853617E+04 0.19753E+00 -0.26638E-01 904 0.884E-01 0.224E+01
DAV: 50 0.607920993509E+04 0.12140E+00 -0.11175E+00 928 0.140E+00 0.247E+01
DAV: 51 0.607877349337E+04 -0.43644E+00 -0.14103E+00 832 0.132E+00 0.228E+01
DAV: 52 0.607891679976E+04 0.14331E+00 -0.35271E+00 864 0.145E+00 0.303E+01
DAV: 53 0.607872354209E+04 -0.19326E+00 -0.40892E-01 856 0.109E+00 0.322E+01
DAV: 54 0.607871789489E+04 -0.56472E-02 -0.10344E-02 832 0.461E-01 0.318E+01
DAV: 55 0.607871825809E+04 0.36320E-03 -0.98070E-04 1088 0.104E-01 0.318E+01
DAV: 56 0.608264635769E+04 0.39281E+01 -0.37857E+01 776 0.127E+01 0.323E+01
DAV: 57 0.608008767008E+04 -0.25587E+01 -0.98505E+00 736 0.710E+00 0.258E+01
DAV: 58 0.608076240692E+04 0.67474E+00 -0.70974E-01 864 0.286E+00 0.238E+01
DAV: 59 0.608677099079E+04 0.60086E+01 -0.75872E+00 784 0.703E+00 0.209E+01
DAV: 60 0.610388981819E+04 0.17119E+02 -0.21792E+01 776 0.124E+01 0.552E+01
DAV: 61 0.609503875490E+04 -0.88511E+01 -0.12484E+01 788 0.856E+00 0.211E+01
DAV: 62 0.609484523555E+04 -0.19352E+00 -0.71430E-01 864 0.276E+00 0.212E+01
DAV: 63 0.609510520232E+04 0.25997E+00 -0.43696E-01 748 0.195E+00 0.233E+01
DAV: 64 0.609442989876E+04 -0.67530E+00 -0.14508E-01 880 0.118E+00 0.250E+01
DAV: 65 0.609010795238E+04 -0.43219E+01 -0.14265E+00 828 0.348E+00 0.324E+01
DAV: 66 0.607950429754E+04 -0.10604E+02 -0.30199E+01 848 0.120E+01 0.354E+01
DAV: 67 0.607914044812E+04 -0.36385E+00 -0.12444E+01 816 0.533E+00 0.284E+01
DAV: 68 0.607884564985E+04 -0.29480E+00 -0.23167E+00 864 0.395E+00 0.213E+01
DAV: 69 0.607867307611E+04 -0.17257E+00 -0.46961E-01 904 0.184E+00 0.225E+01
DAV: 70 0.607866594487E+04 -0.71312E-02 -0.10517E+01 856 0.517E+00 0.307E+01
DAV: 71 0.607837756274E+04 -0.28838E+00 -0.24635E+00 824 0.391E+00 0.296E+01
DAV: 72 0.607984476313E+04 0.14672E+01 -0.11553E+01 784 0.920E+00 0.637E+01
DAV: 73 0.607989317563E+04 0.48413E-01 -0.81892E-01 888 0.224E+00 0.659E+01
DAV: 74 0.607935612088E+04 -0.53705E+00 -0.15768E-01 812 0.135E+00 0.675E+01
DAV: 75 0.607873937931E+04 -0.61674E+00 -0.44103E-01 760 0.145E+00 0.596E+01
DAV: 76 0.607903775390E+04 0.29837E+00 -0.84699E-01 744 0.286E+00 0.445E+01
DAV: 77 0.607919141270E+04 0.15366E+00 -0.18846E-01 944 0.145E+00 0.423E+01
DAV: 78 0.607941961266E+04 0.22820E+00 -0.53303E-02 832 0.741E-01 0.439E+01
DAV: 79 0.607920550428E+04 -0.21411E+00 -0.58047E-02 784 0.662E-01 0.423E+01
DAV: 80 0.607928951355E+04 0.84009E-01 -0.14965E-01 784 0.115E+00 0.386E+01
DAV: 81 0.607855854155E+04 -0.73097E+00 -0.73895E+00 948 0.527E+00 0.419E+01
DAV: 82 0.607885414622E+04 0.29560E+00 -0.13997E+00 816 0.309E+00 0.421E+01
DAV: 83 0.607906972057E+04 0.21557E+00 -0.11493E+00 736 0.241E+00 0.599E+01
DAV: 84 0.607949363433E+04 0.42391E+00 -0.14646E+00 768 0.327E+00 0.636E+01
DAV: 85 0.607945489275E+04 -0.38742E-01 -0.38842E-01 784 0.162E+00 0.547E+01
DAV: 86 0.608052687492E+04 0.10720E+01 -0.62911E+00 860 0.473E+00 0.663E+01
DAV: 87 0.608259360905E+04 0.20667E+01 -0.80888E+00 936 0.624E+00 0.380E+01
DAV: 88 0.608207958690E+04 -0.51402E+00 -0.75983E-01 820 0.187E+00 0.359E+01
DAV: 89 0.608244918895E+04 0.36960E+00 -0.33375E-01 880 0.140E+00 0.389E+01
DAV: 90 0.608234354115E+04 -0.10565E+00 -0.38365E-02 836 0.574E-01 0.391E+01
DAV: 91 0.608280348324E+04 0.45994E+00 -0.20417E+00 852 0.308E+00 0.329E+01
DAV: 92 0.608161332122E+04 -0.11902E+01 -0.84905E-01 832 0.235E+00 0.286E+01
DAV: 93 0.608062584195E+04 -0.98748E+00 -0.10422E+00 840 0.253E+00 0.248E+01
DAV: 94 0.608061026161E+04 -0.15580E-01 -0.46095E-02 900 0.892E-01 0.245E+01
DAV: 95 0.607983239501E+04 -0.77787E+00 -0.86484E-01 848 0.215E+00 0.253E+01
DAV: 96 0.608038318254E+04 0.55079E+00 -0.34741E+00 832 0.409E+00 0.248E+01
DAV: 97 0.607999417530E+04 -0.38901E+00 -0.19005E+00 876 0.345E+00 0.268E+01
DAV: 98 0.607999392811E+04 -0.24718E-03 -0.10862E-01 952 0.106E+00 0.270E+01
DAV: 99 0.607986430754E+04 -0.12962E+00 -0.40270E-02 1024 0.512E-01 0.272E+01
DAV: 100 0.608058620809E+04 0.72190E+00 -0.14168E+00 928 0.250E+00 0.244E+01
DAV: 101 0.607948391900E+04 -0.11023E+01 -0.37900E+00 880 0.380E+00 0.258E+01
DAV: 102 0.608026246110E+04 0.77854E+00 -0.17654E+00 868 0.323E+00 0.289E+01
DAV: 103 0.607868235913E+04 -0.15801E+01 -0.19077E+00 776 0.318E+00 0.332E+01
DAV: 104 0.607936005353E+04 0.67769E+00 -0.10849E+00 752 0.268E+00 0.296E+01
DAV: 105 0.607962075835E+04 0.26070E+00 -0.15188E+00 768 0.290E+00 0.244E+01
DAV: 106 0.608095351558E+04 0.13328E+01 -0.20124E+00 752 0.331E+00 0.176E+01
DAV: 107 0.608152878969E+04 0.57527E+00 -0.57372E-01 916 0.173E+00 0.158E+01
DAV: 108 0.608296852337E+04 0.14397E+01 -0.29439E+00 872 0.358E+00 0.156E+01
DAV: 109 0.608281529883E+04 -0.15322E+00 -0.14085E-01 872 0.107E+00 0.156E+01
DAV: 110 0.608261067487E+04 -0.20462E+00 -0.10112E-01 896 0.776E-01 0.149E+01
DAV: 111 0.608275454553E+04 0.14387E+00 -0.25932E+01 1012 0.107E+01 0.288E+01
DAV: 112 0.608270821390E+04 -0.46332E-01 -0.48356E+00 968 0.527E+00 0.211E+01
DAV: 113 0.608375721929E+04 0.10490E+01 -0.69653E-01 944 0.219E+00 0.247E+01
DAV: 114 0.608241120469E+04 -0.13460E+01 -0.10381E+00 864 0.229E+00 0.366E+01
DAV: 115 0.608269233632E+04 0.28113E+00 -0.33293E-01 952 0.170E+00 0.428E+01
DAV: 116 0.608589087642E+04 0.31985E+01 -0.88570E+00 892 0.644E+00 0.640E+01
DAV: 117 0.608769576981E+04 0.18049E+01 -0.44749E+00 804 0.528E+00 0.245E+01
DAV: 118 0.608775090794E+04 0.55138E-01 -0.13328E+00 952 0.274E+00 0.163E+01
DAV: 119 0.608820645892E+04 0.45555E+00 -0.10965E-01 912 0.908E-01 0.189E+01
DAV: 120 0.608981289207E+04 0.16064E+01 -0.65848E-01 888 0.167E+00 0.240E+01
DAV: 121 0.608683241502E+04 -0.29805E+01 -0.88505E+00 836 0.609E+00 0.217E+01
DAV: 122 0.608892815843E+04 0.20957E+01 -0.25274E+00 904 0.361E+00 0.216E+01
DAV: 123 0.608760489544E+04 -0.13233E+01 -0.10498E+00 820 0.317E+00 0.251E+01
DAV: 124 0.608803913804E+04 0.43424E+00 -0.95899E-01 784 0.287E+00 0.206E+01
DAV: 125 0.608897958676E+04 0.94045E+00 -0.37103E-01 768 0.152E+00 0.228E+01
DAV: 126 0.608430261371E+04 -0.46770E+01 -0.90567E+00 776 0.546E+00 0.228E+01
DAV: 127 0.608334720463E+04 -0.95541E+00 -0.20446E+00 816 0.337E+00 0.165E+01
DAV: 128 0.608203092600E+04 -0.13163E+01 -0.17338E+00 932 0.245E+00 0.152E+01
DAV: 129 0.608136870884E+04 -0.66222E+00 -0.28731E+00 840 0.350E+00 0.270E+01
DAV: 130 0.607936173651E+04 -0.20070E+01 -0.38644E+00 800 0.440E+00 0.307E+01
DAV: 131 0.607939026333E+04 0.28527E-01 -0.30094E+00 816 0.454E+00 0.277E+01
DAV: 132 0.607943401078E+04 0.43747E-01 -0.15688E+00 824 0.339E+00 0.287E+01
DAV: 133 0.607957331979E+04 0.13931E+00 -0.50115E-01 880 0.159E+00 0.248E+01
DAV: 134 0.608008683963E+04 0.51352E+00 -0.14244E+00 764 0.234E+00 0.226E+01
DAV: 135 0.608032197342E+04 0.23513E+00 -0.40130E-01 860 0.103E+00 0.205E+01
DAV: 136 0.608236338236E+04 0.20414E+01 -0.12312E+01 872 0.656E+00 0.155E+01
DAV: 137 0.608081932944E+04 -0.15441E+01 -0.34441E+00 920 0.276E+00 0.173E+01
DAV: 138 0.608072359708E+04 -0.95732E-01 -0.16617E-01 840 0.908E-01 0.172E+01
DAV: 139 0.608058470071E+04 -0.13890E+00 -0.57758E-02 820 0.530E-01 0.169E+01
DAV: 140 0.608280885677E+04 0.22242E+01 -0.20204E+01 704 0.114E+01 0.121E+01
DAV: 141 0.607902360698E+04 -0.37852E+01 -0.86168E+00 736 0.515E+00 0.253E+01
DAV: 142 0.607853102409E+04 -0.49258E+00 -0.12199E+00 864 0.240E+00 0.146E+01
DAV: 143 0.607873600299E+04 0.20498E+00 -0.12037E+00 904 0.209E+00 0.181E+01
DAV: 144 0.607863890116E+04 -0.97102E-01 -0.33778E-01 808 0.170E+00 0.175E+01
DAV: 145 0.607905125924E+04 0.41236E+00 -0.12219E+00 796 0.266E+00 0.263E+01
DAV: 146 0.607914562467E+04 0.94365E-01 -0.18850E+00 760 0.331E+00 0.165E+01
DAV: 147 0.607975193887E+04 0.60631E+00 -0.34371E+00 736 0.344E+00 0.199E+01
DAV: 148 0.608160620999E+04 0.18543E+01 -0.30839E+00 832 0.323E+00 0.204E+01
DAV: 149 0.608245373357E+04 0.84752E+00 -0.98439E-01 952 0.156E+00 0.198E+01
DAV: 150 0.608245577082E+04 0.20372E-02 -0.26553E-02 812 0.443E-01 0.199E+01
DAV: 151 0.608175525546E+04 -0.70052E+00 -0.24049E+00 744 0.278E+00 0.208E+01
DAV: 152 0.608235252145E+04 0.59727E+00 -0.28498E-01 736 0.139E+00 0.199E+01
DAV: 153 0.608252056749E+04 0.16805E+00 -0.18601E-01 720 0.115E+00 0.184E+01
DAV: 154 0.608408717458E+04 0.15666E+01 -0.11574E+00 744 0.239E+00 0.163E+01
DAV: 155 0.608385042759E+04 -0.23675E+00 -0.89059E-02 704 0.809E-01 0.172E+01
DAV: 156 0.608612504178E+04 0.22746E+01 -0.12067E+00 720 0.245E+00 0.140E+01
DAV: 157 0.608506903710E+04 -0.10560E+01 -0.32105E-01 816 0.136E+00 0.160E+01
DAV: 158 0.608256733722E+04 -0.25017E+01 -0.37279E+00 816 0.425E+00 0.253E+01
DAV: 159 0.607923238332E+04 -0.33350E+01 -0.33339E+00 768 0.367E+00 0.323E+01
DAV: 160 0.607950370559E+04 0.27132E+00 -0.16644E-01 848 0.105E+00 0.336E+01
DAV: 161 0.607868505830E+04 -0.81865E+00 -0.70860E-01 728 0.229E+00 0.333E+01
DAV: 162 0.607811719823E+04 -0.56786E+00 -0.58701E-01 920 0.189E+00 0.334E+01
DAV: 163 0.607801640306E+04 -0.10080E+00 -0.94952E-02 948 0.856E-01 0.326E+01
DAV: 164 0.607778090481E+04 -0.23550E+00 -0.18098E-01 744 0.104E+00 0.333E+01
DAV: 165 0.607772712685E+04 -0.53778E-01 -0.10115E-01 944 0.766E-01 0.333E+01
DAV: 166 0.607861787200E+04 0.89075E+00 -0.33910E+00 760 0.527E+00 0.256E+01
DAV: 167 0.607857546671E+04 -0.42405E-01 -0.45688E-01 928 0.199E+00 0.215E+01
DAV: 168 0.607842398095E+04 -0.15149E+00 -0.48388E-01 808 0.163E+00 0.232E+01
DAV: 169 0.607860453335E+04 0.18055E+00 -0.41917E-01 740 0.191E+00 0.250E+01
DAV: 170 0.607869635352E+04 0.91820E-01 -0.84198E-02 896 0.851E-01 0.256E+01
DAV: 171 0.607803402646E+04 -0.66233E+00 -0.40057E+00 864 0.399E+00 0.262E+01
DAV: 172 0.607794746376E+04 -0.86563E-01 -0.23983E-01 760 0.138E+00 0.255E+01
DAV: 173 0.607795927039E+04 0.11807E-01 -0.16097E-02 1068 0.303E-01 0.254E+01
DAV: 174 0.607790334593E+04 -0.55924E-01 -0.29996E-02 752 0.447E-01 0.249E+01
DAV: 175 0.607768993103E+04 -0.21341E+00 -0.10525E+00 752 0.218E+00 0.231E+01
DAV: 176 0.607784655261E+04 0.15662E+00 -0.19697E+00 832 0.338E+00 0.286E+01
DAV: 177 0.607782917915E+04 -0.17373E-01 -0.46926E-01 720 0.184E+00 0.304E+01
DAV: 178 0.607783044998E+04 0.12708E-02 -0.33575E-02 876 0.575E-01 0.293E+01
DAV: 179 0.607775337939E+04 -0.77071E-01 -0.16311E-01 752 0.951E-01 0.272E+01
DAV: 180 0.607738659490E+04 -0.36678E+00 -0.11813E+00 752 0.229E+00 0.227E+01
DAV: 181 0.607709856668E+04 -0.28803E+00 -0.11978E+00 800 0.223E+00 0.154E+01
DAV: 182 0.607706212458E+04 -0.36442E-01 -0.11339E-01 824 0.104E+00 0.187E+01
DAV: 183 0.607707424946E+04 0.12125E-01 -0.28463E-02 988 0.442E-01 0.178E+01
DAV: 184 0.607709856204E+04 0.24313E-01 -0.17873E-01 752 0.752E-01 0.165E+01
DAV: 185 0.607715149724E+04 0.52935E-01 -0.42854E-01 784 0.937E-01 0.253E+01
DAV: 186 0.607734134084E+04 0.18984E+00 -0.13096E+00 816 0.271E+00 0.385E+01
DAV: 187 0.607725629983E+04 -0.85041E-01 -0.89172E-02 816 0.990E-01 0.376E+01
DAV: 188 0.607728083358E+04 0.24534E-01 -0.55802E-03 1040 0.251E-01 0.392E+01
DAV: 189 0.607733029745E+04 0.49464E-01 -0.42390E-02 832 0.379E-01 0.478E+01
DAV: 190 0.607731518062E+04 -0.15117E-01 -0.28031E-03 884 0.214E-01 0.483E+01
DAV: 191 0.607718621909E+04 -0.12896E+00 -0.71757E-01 720 0.143E+00 0.474E+01
DAV: 192 0.607717652695E+04 -0.96921E-02 -0.33009E-02 792 0.752E-01 0.473E+01
DAV: 193 0.607718677109E+04 0.10244E-01 -0.27176E-03 1000 0.156E-01 0.488E+01
DAV: 194 0.607721180756E+04 0.25036E-01 -0.48801E-02 840 0.433E-01 0.376E+01
DAV: 195 0.607727771116E+04 0.65904E-01 -0.45922E-01 816 0.119E+00 0.305E+01
DAV: 196 0.607716592881E+04 -0.11178E+00 -0.16329E-01 768 0.872E-01 0.328E+01
DAV: 197 0.607731546359E+04 0.14953E+00 -0.24996E-01 704 0.899E-01 0.266E+01
DAV: 198 0.607732298738E+04 0.75238E-02 -0.26392E-02 912 0.461E-01 0.246E+01
DAV: 199 0.607737947972E+04 0.56492E-01 -0.16768E-01 728 0.922E-01 0.274E+01
DAV: 200 0.607739494842E+04 0.15469E-01 -0.19655E-02 888 0.455E-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. |
| |
-----------------------------------------------------------------------------
1 F= 0.60773949E+04 E0= 0.60774083E+04 d E =-.399944E-01 mag= 1.9965