Using device 0 (rank 0, local rank 0, local size 1) : Tesla V100-PCIE-16GB
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on 1 cores, 1 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 Ru
POSCAR found : 2 types and 232 ions
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 CUFFT plans with grid size 108 x 150 x 84...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.928078676556E+04 0.92808E+04 -0.46138E+05 1738 0.104E+03
DAV: 2 -0.558874338926E+03 -0.98397E+04 -0.94891E+04 1940 0.288E+02
DAV: 3 -0.209224578414E+04 -0.15334E+04 -0.14900E+04 1628 0.114E+02
DAV: 4 -0.216725847238E+04 -0.75013E+02 -0.72120E+02 1716 0.280E+01
DAV: 5 -0.217044593837E+04 -0.31875E+01 -0.30852E+01 1844 0.478E+00 0.174E+02
DAV: 6 -0.260242189134E+04 -0.43198E+03 -0.82189E+02 1860 0.705E+01 0.135E+03
DAV: 7 -0.260063706585E+04 0.17848E+01 -0.57297E+02 1724 0.213E+01 0.169E+03
DAV: 8 -0.254767999004E+04 0.52957E+02 -0.45534E+01 2052 0.703E+00 0.214E+03
DAV: 9 -0.253647804451E+04 0.11202E+02 -0.97746E+00 1732 0.228E+00 0.218E+03
DAV: 10 -0.253509743031E+04 0.13806E+01 -0.71698E-01 2140 0.518E-01 0.218E+03
DAV: 11 -0.251844882392E+04 0.16649E+02 -0.51784E-01 2108 0.158E+00 0.218E+03
DAV: 12 -0.311477352349E+04 -0.59632E+03 -0.84224E+01 2012 0.461E+01 0.297E+03
DAV: 13 -0.311875307207E+04 -0.39795E+01 -0.40402E+01 1684 0.600E+00 0.297E+03
DAV: 14 -0.312042592446E+04 -0.16729E+01 -0.14517E+00 2148 0.124E+00 0.300E+03
DAV: 15 -0.312204248899E+04 -0.16166E+01 -0.29937E-01 2100 0.480E-01 0.304E+03
DAV: 16 -0.312586074680E+04 -0.38183E+01 -0.44960E-02 1748 0.335E-01 0.306E+03
DAV: 17 -0.312554546699E+04 0.31528E+00 -0.89892E-02 1668 0.145E-01 0.306E+03
DAV: 18 -0.313246194009E+04 -0.69165E+01 -0.33897E+00 1876 0.184E+00 0.304E+03
DAV: 19 -0.303689531484E+04 0.95567E+02 -0.23459E+01 2116 0.893E+00 0.304E+03
DAV: 20 -0.306548997927E+04 -0.28595E+02 -0.43607E+00 1700 0.300E+00 0.306E+03
DAV: 21 -0.312579942808E+04 -0.60309E+02 -0.12992E+01 1780 0.104E+01 0.297E+03
DAV: 22 -0.311860336905E+04 0.71961E+01 -0.56783E+00 1524 0.270E+00 0.296E+03
DAV: 23 -0.307853731328E+04 0.40066E+02 -0.11992E+01 2012 0.957E+00 0.296E+03
DAV: 24 -0.297139878817E+04 0.10714E+03 -0.33246E+01 1860 0.136E+01 0.295E+03
DAV: 25 -0.303280572788E+04 -0.61407E+02 -0.59009E+01 1828 0.248E+01 0.291E+03
DAV: 26 -0.298008985616E+04 0.52716E+02 -0.14926E+02 1604 0.178E+01 0.262E+03
DAV: 27 -0.279200910881E+04 0.18808E+03 -0.68909E+03 1423 0.102E+02 0.217E+03
DAV: 28 -0.286405261276E+04 -0.72044E+02 -0.21416E+02 1426 0.175E+01 0.265E+03
DAV: 29 -0.272474696512E+04 0.13931E+03 -0.70026E+01 1668 0.184E+01 0.267E+03
DAV: 30 -0.246858502703E+04 0.25616E+03 -0.49479E+01 1676 0.214E+01 0.228E+03
DAV: 31 -0.215176676189E+04 0.31682E+03 -0.98505E+01 1756 0.375E+01 0.121E+03
DAV: 32 -0.204528564475E+04 0.10648E+03 -0.18671E+02 1660 0.377E+01 0.887E+02
DAV: 33 -0.209737459169E+04 -0.52089E+02 -0.20672E+02 1596 0.317E+01 0.116E+03
DAV: 34 -0.206391683878E+04 0.33458E+02 -0.92254E+01 1556 0.233E+01 0.128E+03
DAV: 35 -0.203791285278E+04 0.26004E+02 -0.30716E+01 1668 0.106E+01 0.130E+03
DAV: 36 -0.204028220190E+04 -0.23693E+01 -0.22849E+01 1620 0.942E+00 0.132E+03
DAV: 37 -0.203238895618E+04 0.78932E+01 -0.21865E+01 1596 0.904E+00 0.133E+03
DAV: 38 -0.202969761093E+04 0.26913E+01 -0.23964E+01 1596 0.103E+01 0.133E+03
DAV: 39 -0.201510253466E+04 0.14595E+02 -0.25054E+01 1628 0.109E+01 0.132E+03
DAV: 40 -0.201446712633E+04 0.63541E+00 -0.24126E+01 1644 0.100E+01 0.131E+03
DAV: 41 -0.201320719934E+04 0.12599E+01 -0.12411E+01 1676 0.721E+00 0.128E+03
DAV: 42 -0.201220164494E+04 0.10056E+01 -0.15128E+01 1628 0.710E+00 0.125E+03
DAV: 43 -0.200438057656E+04 0.78211E+01 -0.76379E+00 1628 0.553E+00 0.118E+03
DAV: 44 -0.200174500006E+04 0.26356E+01 -0.15247E+01 1684 0.714E+00 0.112E+03
DAV: 45 -0.199419990924E+04 0.75451E+01 -0.16139E+01 1700 0.899E+00 0.103E+03
DAV: 46 -0.199428037485E+04 -0.80466E-01 -0.25819E+01 1692 0.931E+00 0.923E+02
DAV: 47 -0.195552734325E+04 0.38753E+02 -0.67854E+02 1402 0.421E+01 0.821E+02
DAV: 48 -0.198694107819E+04 -0.31414E+02 -0.84716E+01 1402 0.837E+00 0.807E+02
DAV: 49 -0.198074969447E+04 0.61914E+01 -0.84154E+00 1620 0.563E+00 0.715E+02
DAV: 50 -0.197950092419E+04 0.12488E+01 -0.39893E+00 1596 0.457E+00 0.673E+02
DAV: 51 -0.199451408515E+04 -0.15013E+02 -0.65387E+01 1748 0.197E+01 0.502E+02
DAV: 52 -0.228570266169E+04 -0.29119E+03 -0.23108E+03 1764 0.260E+01 0.125E+03
DAV: 53 -0.198452069001E+04 0.30118E+03 -0.18362E+03 1546 0.425E+01 0.395E+02
DAV: 54 -0.198763580115E+04 -0.31151E+01 -0.86258E+01 1564 0.149E+01 0.317E+02
DAV: 55 -0.198141763052E+04 0.62182E+01 -0.20264E+01 1556 0.991E+00 0.266E+02
DAV: 56 -0.198650943368E+04 -0.50918E+01 -0.30173E+01 1620 0.143E+01 0.191E+02
DAV: 57 -0.198712348931E+04 -0.61406E+00 -0.24007E+01 1588 0.103E+01 0.182E+02
DAV: 58 -0.200309059313E+04 -0.15967E+02 -0.45285E+01 1620 0.147E+01 0.183E+02
DAV: 59 -0.199205594211E+04 0.11035E+02 -0.39979E+01 1612 0.139E+01 0.184E+02
DAV: 60 -0.199076127568E+04 0.12947E+01 -0.21400E+01 1620 0.104E+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= -.19907613E+04 E0= -.19907613E+04 d E =-.199076E+04
BRION: g(F)= 0.289E+04 g(S)= 0.000E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.998874271682E+03 0.99318E+03 -0.67533E+04 1682 0.327E+02 0.216E+02
DAV: 2 -0.225598080484E+04 -0.12571E+04 -0.12233E+04 1922 0.129E+02 0.129E+03
DAV: 3 -0.244043155470E+04 -0.18445E+03 -0.22602E+03 1836 0.511E+01 0.176E+03
DAV: 4 -0.245919332216E+04 -0.18762E+02 -0.19954E+02 1908 0.109E+01 0.219E+03
DAV: 5 -0.246018427007E+04 -0.99095E+00 -0.14050E+01 1900 0.245E+00 0.219E+03
DAV: 6 -0.245481491415E+04 0.53694E+01 -0.59533E-01 1724 0.105E+00 0.219E+03
DAV: 7 -0.246319214663E+04 -0.83772E+01 -0.52483E+00 1772 0.350E+00 0.218E+03
DAV: 8 -0.246149465149E+04 0.16975E+01 -0.81620E+00 1716 0.314E+00 0.215E+03
DAV: 9 -0.245591730307E+04 0.55773E+01 -0.56986E+00 1740 0.318E+00 0.174E+03
DAV: 10 -0.246155841721E+04 -0.56411E+01 -0.24968E+00 1708 0.187E+00 0.172E+03
DAV: 11 -0.246229042504E+04 -0.73201E+00 -0.18027E-01 1588 0.541E-01 0.173E+03
DAV: 12 -0.246857860126E+04 -0.62882E+01 -0.70038E+00 1756 0.321E+00 0.173E+03
DAV: 13 -0.249677525220E+04 -0.28197E+02 -0.28328E+01 1860 0.782E+00 0.185E+03
DAV: 14 -0.250679291808E+04 -0.10018E+02 -0.75258E+00 1668 0.346E+00 0.178E+03
DAV: 15 -0.265231242859E+04 -0.14552E+03 -0.52553E+01 1884 0.170E+01 0.246E+03
DAV: 16 -0.265266843636E+04 -0.35601E+00 -0.87865E+00 1564 0.299E+00 0.246E+03
DAV: 17 -0.265751235196E+04 -0.48439E+01 -0.11152E+00 1980 0.113E+00 0.249E+03
DAV: 18 -0.274020614862E+04 -0.82694E+02 -0.55523E+01 1708 0.168E+01 0.207E+03
DAV: 19 -0.274031174547E+04 -0.10560E+00 -0.10362E+01 1620 0.350E+00 0.207E+03
DAV: 20 -0.274517084474E+04 -0.48591E+01 -0.24858E+01 1732 0.546E+00 0.206E+03
DAV: 21 -0.276076622088E+04 -0.15595E+02 -0.79008E+00 1708 0.453E+00 0.228E+03
DAV: 22 -0.274963389010E+04 0.11132E+02 -0.49426E+00 1700 0.264E+00 0.215E+03
DAV: 23 -0.276061721806E+04 -0.10983E+02 -0.46302E+01 1724 0.127E+01 0.211E+03
DAV: 24 -0.275980839529E+04 0.80882E+00 -0.21221E+01 1772 0.663E+00 0.213E+03
DAV: 25 -0.724402578952E+04 -0.44842E+04 -0.23337E+04 2034 0.139E+02 0.570E+03
DAV: 26 -0.262963254257E+04 0.46144E+04 -0.93675E+03 1794 0.749E+01 0.189E+03
DAV: 27 -0.271650985925E+04 -0.86877E+02 -0.31527E+02 1831 0.247E+01 0.229E+03
DAV: 28 -0.277090767181E+04 -0.54398E+02 -0.10564E+02 1740 0.130E+01 0.240E+03
DAV: 29 -0.291431261831E+04 -0.14340E+03 -0.74491E+03 1410 0.140E+02 0.228E+03
DAV: 30 -0.297282147767E+04 -0.58509E+02 -0.14509E+03 1562 0.484E+01 0.278E+03
DAV: 31 -0.237007529960E+11 -0.23701E+11 -0.11224E+11 2650 0.143E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1168.00000 new 1161.31481
0.704E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 31
-1.992047333111648E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 23
-1.651326630130598E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 21
-2.807582855044766E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 32
1.530804924633897E-004
WARNING: Sub-Space-Matrix is not hermitian in DAV 14
-2.271835936993015E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 13
-2.185410744991521E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 20
-2.421575634859642E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 33
3.298028390870165E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-1.042588143986638E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 16
4.332226827817019E-005
DAV: 32 -0.365110225318E+07 0.23697E+11 -0.23754E+06 2154 0.507E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1161.31481 new 1201.13043
0.349E+03
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.714949263430300E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 10
-1.509738526636359E-005
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
-1.182781223365728E-005
DAV: 33 -0.830877816849E+06 0.28202E+07 -0.98626E+04 1834 0.414E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1201.13043 new 1138.57048
0.906E+03
DAV: 34 -0.153480077422E+11 -0.15347E+11 -0.13456E+11 2100 0.254E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1138.57048 new 1035.14318
0.142E+04
DAV: 35 -0.681276711380E+10 0.85352E+10 -0.67312E+10 1434 0.240E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1035.14318 new 803.53427
0.250E+04
DAV: 36 -0.242506664437E+08 0.67885E+10 -0.83955E+06 1402 0.305E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 803.53427 new 816.52817
0.857E+04
DAV: 37 -0.217706056010E+08 0.24801E+07 -0.40556E+07 1450 0.315E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 816.52817 new 787.63755
0.966E+04
DAV: 38 -0.511297204616E+09 -0.48953E+09 -0.42486E+09 1418 0.944E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 787.63755 new 729.14924
0.129E+05
DAV: 39 -0.189198810940E+11 -0.18409E+11 -0.33694E+09 1444 0.874E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 729.14924 new 679.31640
0.144E+05
DAV: 40 -0.367638541762E+10 0.15243E+11 -0.25624E+09 1516 0.111E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 679.31640 new 679.06606
0.143E+05
DAV: 41 -0.600421652983E+10 -0.23278E+10 -0.83134E+07 1468 0.910E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 679.06606 new 670.20922
0.144E+05
DAV: 42 -0.948531619453E+10 -0.34811E+10 -0.60766E+08 1460 0.173E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 670.20922 new 680.28287
0.154E+05
DAV: 43 -0.318596583364E+12 -0.30911E+12 -0.10824E+12 1516 0.788E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 680.28287 new 706.39333
0.156E+05
WARNING: Sub-Space-Matrix is not hermitian in DAV 2
-1.460018743153168E-005
DAV: 44 -0.732963506924E+11 0.24530E+12 -0.54970E+11 1564 0.639E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 706.39333 new 700.12808
0.149E+05
DAV: 45 -0.528629894945E+12 -0.45533E+12 -0.50456E+12 2180 0.294E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 700.12808 new 940.95983
0.863E+04
DAV: 46 -0.101845259082E+07 0.52863E+12 -0.47451E+05 2122 0.294E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 940.95983 new 958.32265
0.222E+03
DAV: 47 -0.168542101288E+07 -0.66697E+06 -0.78960E+05 1988 0.153E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 958.32265 new 862.01960
0.126E+04
DAV: 48 -0.698734006711E+06 0.98669E+06 -0.23987E+05 1898 0.193E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 862.01960 new 856.18579
0.193E+03
DAV: 49 -0.637385540955E+07 -0.56751E+07 -0.47578E+07 2066 0.448E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 856.18579 new 973.51069
0.682E+04
DAV: 50 -0.259479050153E+11 -0.25942E+11 -0.25805E+11 1783 0.676E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 973.51069 new 1029.89804
0.849E+04
DAV: 51 -0.107265900032E+11 0.15221E+11 -0.95800E+10 2210 0.113E+05BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1029.89804 new 1098.47745
0.158E+05
DAV: 52 -0.243760936637E+09 0.10483E+11 -0.84849E+05 1466 0.228E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1098.47745 new 858.87204
0.295E+05
DAV: 53 -0.390781920537E+06 0.24337E+09 -0.88767E+05 1402 0.178E+04BRMIX: very serious problems
the old and the new charge density differ
old charge density: 858.87204 new 1151.52337
0.922E+03
DAV: 54 -0.305412110829E+06 0.85370E+05 -0.28181E+05 2058 0.167E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1151.52337 new 1069.82457
0.363E+03
DAV: 55 -0.813410096083E+07 -0.78287E+07 -0.76004E+07 2082 0.363E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1069.82457 new 961.93985
0.193E+03
DAV: 56 -0.111947096067E+07 0.70146E+07 -0.24458E+05 2090 0.250E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 961.93985 new 865.42424
0.126E+03
DAV: 57 -0.497578033384E+07 -0.38563E+07 -0.29551E+07 1690 0.347E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 865.42424 new 890.61193
0.129E+03
DAV: 58 -0.203378631778E+07 0.29420E+07 -0.73857E+05 1938 0.412E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 890.61193 new 807.19409
0.936E+02
DAV: 59 -0.183342295396E+07 0.20036E+06 -0.30399E+05 1818 0.411E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 807.19409 new 776.62434
0.874E+02
DAV: 60 -0.501097167657E+09 -0.49926E+09 -0.49975E+09 1834 0.496E+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: 776.62434 new 740.45303
2 F= -.50109717E+09 E0= -.50109717E+09 d E =-.501095E+09
BRION: g(F)= 0.398E+14 g(S)= 0.000E+00 retain N= 1 mean eig= 0.00
eig: 0.000
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.405673777700E+04 0.18294E+07 -0.29387E+05 2210 0.876E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 740.45303 new 1168.00001
0.214E+03
DAV: 2 -0.589347234743E+04 -0.18367E+04 -0.79786E+04 2258 0.463E+02 0.111E+03
DAV: 3 -0.522630951862E+04 0.66716E+03 -0.13810E+04 2138 0.193E+02 0.792E+02
DAV: 4 -0.481574926680E+04 0.41056E+03 -0.30663E+03 1780 0.114E+02 0.748E+02
DAV: 5 -0.352088292365E+04 0.12949E+04 -0.25390E+03 1764 0.957E+01 0.723E+02
DAV: 6 -0.328316202468E+04 0.23772E+03 -0.81272E+02 1988 0.399E+01 0.932E+02
DAV: 7 -0.329977415461E+04 -0.16612E+02 -0.24116E+02 1820 0.266E+01 0.999E+02
DAV: 8 -0.330986809741E+04 -0.10094E+02 -0.34940E+01 2068 0.756E+00 0.100E+03
DAV: 9 -0.330766350805E+04 0.22046E+01 -0.23402E+01 1604 0.773E+00 0.137E+03
DAV: 10 -0.330821052440E+04 -0.54702E+00 -0.65129E+00 2244 0.230E+00 0.135E+03
DAV: 11 -0.333398179245E+04 -0.25771E+02 -0.23032E+02 1468 0.126E+01 0.127E+03
DAV: 12 -0.341041872647E+04 -0.76437E+02 -0.61047E+01 1522 0.141E+01 0.993E+02
DAV: 13 -0.456385017798E+04 -0.11534E+04 -0.28573E+03 1524 0.601E+01 0.102E+03
DAV: 14 -0.875569167548E+04 -0.41918E+04 -0.66675E+02 1508 0.508E+01 0.149E+03
DAV: 15 -0.253307356810E+05 -0.16575E+05 -0.78490E+04 2492 0.426E+02 0.431E+03
DAV: 16 -0.264619929087E+05 -0.11313E+04 -0.23534E+04 2724 0.170E+02 0.563E+03
DAV: 17 -0.219743065308E+03 0.26242E+05 -0.88695E+06 1434 0.245E+05 0.117E+03
DAV: 18 -0.136971528346E+05 -0.13477E+05 -0.24661E+04 1724 0.717E+02 0.969E+02
DAV: 19 -0.144930869379E+05 -0.79593E+03 -0.22785E+03 2684 0.775E+01 0.972E+02
DAV: 20 -0.139360938140E+05 0.55699E+03 -0.10698E+03 2124 0.494E+01 0.968E+02
DAV: 21 -0.139443005184E+05 -0.82067E+01 -0.35120E+02 2740 0.343E+01 0.951E+02
DAV: 22 -0.137885116614E+05 0.15579E+03 -0.12794E+02 2380 0.169E+01 0.948E+02
DAV: 23 -0.139385364145E+05 -0.15002E+03 -0.18998E+02 2388 0.181E+01 0.935E+02
DAV: 24 -0.138787235365E+05 0.59813E+02 -0.32034E+03 2204 0.408E+01 0.178E+03
DAV: 25 -0.129518417625E+05 0.92688E+03 -0.47172E+03 2687 0.569E+01 0.916E+02
DAV: 26 -0.128950344911E+05 0.56807E+02 -0.10967E+03 2730 0.352E+01 0.924E+02
DAV: 27 -0.126815489431E+05 0.21349E+03 -0.24267E+02 2724 0.179E+01 0.108E+03
DAV: 28 -0.124633491480E+05 0.21820E+03 -0.19213E+03 1498 0.101E+02 0.113E+03
DAV: 29 -0.121957117407E+05 0.26764E+03 -0.10059E+03 1631 0.626E+01 0.125E+03
DAV: 30 -0.123167367200E+05 -0.12102E+03 -0.27706E+02 2596 0.244E+01 0.124E+03
DAV: 31 -0.123788057240E+05 -0.62069E+02 -0.19590E+02 2716 0.129E+01 0.124E+03
DAV: 32 -0.124038631400E+05 -0.25057E+02 -0.80383E+01 2428 0.131E+01 0.124E+03
DAV: 33 -0.124632019650E+05 -0.59339E+02 -0.30662E+01 2308 0.925E+00 0.124E+03
DAV: 34 -0.127410532748E+05 -0.27785E+03 -0.17875E+02 1708 0.204E+01 0.124E+03
DAV: 35 -0.122918919512E+05 0.44916E+03 -0.24334E+04 1452 0.227E+02 0.965E+02
DAV: 36 -0.105420639478E+05 0.17498E+04 -0.42638E+03 1442 0.391E+02 0.923E+02
DAV: 37 -0.125294869628E+05 -0.19874E+04 -0.27083E+03 2415 0.396E+01 0.120E+03
DAV: 38 -0.125675160937E+05 -0.38029E+02 -0.11126E+03 2732 0.406E+01 0.129E+03
DAV: 39 -0.128091683464E+05 -0.24165E+03 -0.32180E+02 2636 0.199E+01 0.130E+03
DAV: 40 -0.129872395028E+05 -0.17807E+03 -0.39425E+02 2740 0.240E+01 0.130E+03
DAV: 41 -0.131860167262E+05 -0.19878E+03 -0.32495E+02 2652 0.194E+01 0.130E+03
DAV: 42 -0.190762909473E+05 -0.58903E+04 -0.38976E+04 2556 0.164E+02 0.273E+03
DAV: 43 -0.133270532593E+05 0.57492E+04 -0.85388E+03 2764 0.899E+01 0.142E+03
DAV: 44 -0.135427643338E+05 -0.21571E+03 -0.15348E+03 2364 0.567E+01 0.144E+03
DAV: 45 -0.136431541470E+05 -0.10039E+03 -0.80926E+02 2716 0.290E+01 0.147E+03
DAV: 46 -0.138434563430E+05 -0.20030E+03 -0.93335E+02 2716 0.352E+01 0.169E+03
DAV: 47 -0.143245460611E+05 -0.48109E+03 -0.26479E+03 2204 0.720E+01 0.162E+03
DAV: 48 -0.142162767581E+05 0.10827E+03 -0.53917E+04 1444 0.880E+02 0.172E+03
DAV: 49 -0.140767360416E+05 0.13954E+03 -0.63793E+02 2748 0.481E+01 0.156E+03
DAV: 50 -0.848746887529E+05 -0.70798E+05 -0.60558E+05 2724 0.170E+03 0.453E+03
DAV: 51 -0.117119816490E+05 0.73163E+05 -0.18467E+04 2775 0.163E+02 0.113E+03
DAV: 52 -0.288747079541E+04 0.88245E+04 -0.93738E+03 2455 0.136E+02 0.863E+02
DAV: 53 -0.298368877593E+04 -0.96218E+02 -0.54488E+03 1804 0.117E+02 0.127E+03
DAV: 54 -0.291233779466E+04 0.71351E+02 -0.17401E+03 2196 0.491E+01 0.161E+03
DAV: 55 -0.283871468893E+04 0.73623E+02 -0.12984E+02 2140 0.134E+01 0.163E+03
DAV: 56 -0.280683923433E+04 0.31875E+02 -0.12568E+01 2132 0.544E+00 0.135E+03
DAV: 57 -0.266243779847E+04 0.14440E+03 -0.12238E+03 1740 0.438E+01 0.100E+03
DAV: 58 -0.246627692723E+04 0.19616E+03 -0.79048E+02 1996 0.533E+01 0.984E+02
DAV: 59 -0.224299722534E+04 0.22328E+03 -0.12802E+03 1572 0.560E+01 0.337E+02
DAV: 60 -0.215968336985E+04 0.83314E+02 -0.27057E+02 1620 0.370E+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. |
| |
-----------------------------------------------------------------------------
3 F= -.21596834E+04 E0= -.21596875E+04 d E =0.501095E+09
BRION: g(F)= 0.347E+05 g(S)= 0.000E+00 retain N= 1 mean eig= 0.00
eig: 0.000
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.811057638063E+03 0.14319E+04 -0.10670E+05 1842 0.406E+02 0.539E+02
DAV: 2 -0.246274077630E+04 -0.16517E+04 -0.17329E+04 1794 0.164E+02 0.845E+02
DAV: 3 -0.193828000576E+04 0.52446E+03 -0.43613E+03 1924 0.104E+02 0.130E+03
DAV: 4 -0.206350961403E+04 -0.12523E+03 -0.12853E+03 2052 0.351E+01 0.175E+03
DAV: 5 -0.207127179630E+04 -0.77622E+01 -0.14681E+02 2156 0.107E+01 0.191E+03
DAV: 6 -0.204902852477E+04 0.22243E+02 -0.15672E+02 1724 0.289E+01 0.107E+03
DAV: 7 -0.178167340987E+04 0.26736E+03 -0.14281E+02 1692 0.409E+01 0.289E+02
DAV: 8 -0.184795219227E+04 -0.66279E+02 -0.43556E+02 1548 0.409E+01 0.252E+02
DAV: 9 -0.197521663473E+04 -0.12726E+03 -0.83872E+02 1556 0.548E+01 0.255E+02
DAV: 10 -0.190904365291E+04 0.66173E+02 -0.35066E+02 1756 0.283E+01 0.107E+03
DAV: 11 -0.191262297194E+04 -0.35793E+01 -0.25072E+02 1916 0.121E+01 0.178E+03
DAV: 12 -0.192349313857E+04 -0.10870E+02 -0.62383E+01 1876 0.429E+00 0.185E+03
DAV: 13 -0.192467204836E+04 -0.11789E+01 -0.21875E+00 1980 0.111E+00 0.209E+03
DAV: 14 -0.181636865664E+04 0.10830E+03 -0.51746E+03 1604 0.706E+01 0.162E+03
DAV: 15 -0.171241734978E+04 0.10395E+03 -0.84046E+05 1898 0.938E+03 0.121E+03
DAV: 16 -0.183339546171E+04 -0.12098E+03 -0.52797E+02 1570 0.156E+01 0.113E+03
DAV: 17 -0.166685113792E+04 0.16654E+03 -0.10511E+02 1692 0.190E+01 0.312E+02
DAV: 18 -0.159623368591E+04 0.70617E+02 -0.80674E+03 1546 0.130E+02 0.347E+02
DAV: 19 -0.166835412850E+04 -0.72120E+02 -0.13097E+02 1522 0.133E+01 0.335E+02
DAV: 20 -0.156644459604E+04 0.10191E+03 -0.28047E+03 1482 0.543E+01 0.643E+02
DAV: 21 -0.156475568211E+04 0.16889E+01 -0.23456E+01 2060 0.437E+00 0.677E+02
DAV: 22 -0.161845046621E+04 -0.53695E+02 -0.53180E+02 1634 0.876E+00 0.327E+02
DAV: 23 -0.160577390480E+04 0.12677E+02 -0.87221E+00 1572 0.368E+00 0.328E+02
DAV: 24 -0.160480067629E+04 0.97323E+00 -0.19252E+01 1620 0.543E+00 0.332E+02
DAV: 25 -0.219150248042E+04 -0.58670E+03 -0.41980E+03 1884 0.135E+01 0.143E+03
DAV: 26 -0.155681394775E+04 0.63469E+03 -0.33760E+03 1810 0.304E+01 0.331E+02
DAV: 27 -0.156336345078E+04 -0.65495E+01 -0.25550E+02 1647 0.107E+01 0.342E+02
DAV: 28 -0.155470500783E+04 0.86584E+01 -0.47540E+01 1700 0.791E+00 0.350E+02
DAV: 29 -0.155182894931E+04 0.28761E+01 -0.33397E+01 1676 0.444E+00 0.352E+02
DAV: 30 -0.153889852899E+04 0.12930E+02 -0.12304E+01 1620 0.475E+00 0.352E+02
DAV: 31 -0.153846729467E+04 0.43123E+00 -0.24264E+01 1588 0.276E+00 0.356E+02
DAV: 32 -0.153472869264E+04 0.37386E+01 -0.46729E+00 1764 0.340E+00 0.362E+02
DAV: 33 -0.152460357330E+04 0.10125E+02 -0.59100E+00 1604 0.342E+00 0.369E+02
DAV: 34 -0.152430557277E+04 0.29800E+00 -0.48508E+00 1620 0.153E+00 0.372E+02
DAV: 35 -0.152177916533E+04 0.25264E+01 -0.52141E+00 1660 0.284E+00 0.378E+02
DAV: 36 -0.152005402429E+04 0.17251E+01 -0.41419E+00 1604 0.139E+00 0.382E+02
DAV: 37 -0.163264386778E+04 -0.11259E+03 -0.94495E+02 1972 0.628E+00 0.116E+03
DAV: 38 -0.150668062731E+04 0.12596E+03 -0.23392E+02 1626 0.935E+00 0.396E+02
DAV: 39 -0.151859689988E+04 -0.11916E+02 -0.82190E+01 1868 0.436E+00 0.420E+02
DAV: 40 -0.151487296750E+04 0.37239E+01 -0.66676E+01 1764 0.551E+00 0.423E+02
DAV: 41 -0.151505381390E+04 -0.18085E+00 -0.38231E+00 1660 0.195E+00 0.426E+02
DAV: 42 -0.151576363101E+04 -0.70982E+00 -0.59725E+00 1692 0.198E+00 0.436E+02
DAV: 43 -0.151438141508E+04 0.13822E+01 -0.25332E+00 1644 0.178E+00 0.445E+02
DAV: 44 -0.151381760828E+04 0.56381E+00 -0.15898E+00 1612 0.103E+00 0.451E+02
DAV: 45 -0.151355070982E+04 0.26690E+00 -0.64242E-01 1620 0.559E-01 0.459E+02
DAV: 46 -0.151398940184E+04 -0.43869E+00 -0.17916E+00 1660 0.645E-01 0.470E+02
DAV: 47 -0.157712589535E+04 -0.63136E+02 -0.60818E+01 1780 0.150E+01 0.329E+02
DAV: 48 -0.156928764914E+04 0.78382E+01 -0.67092E+01 1604 0.156E+01 0.189E+02
DAV: 49 -0.155701136670E+04 0.12276E+02 -0.50507E+01 1636 0.130E+01 0.156E+02
DAV: 50 -0.154434372181E+04 0.12668E+02 -0.28026E+01 1652 0.846E+00 0.176E+02
DAV: 51 -0.153580581327E+04 0.85379E+01 -0.69743E+00 1588 0.489E+00 0.165E+02
DAV: 52 -0.153996760911E+04 -0.41618E+01 -0.12417E+01 1692 0.467E+00 0.226E+02
DAV: 53 -0.153173954929E+04 0.82281E+01 -0.18547E+01 1604 0.328E+00 0.178E+02
DAV: 54 -0.152377320360E+04 0.79663E+01 -0.80369E+00 1700 0.480E+00 0.175E+02
DAV: 55 -0.151945754203E+04 0.43157E+01 -0.10549E+01 1668 0.361E+00 0.158E+02
DAV: 56 -0.151728796857E+04 0.21696E+01 -0.25866E+00 1596 0.261E+00 0.166E+02
DAV: 57 -0.153158855060E+04 -0.14301E+02 -0.90773E+00 1708 0.579E+00 0.978E+01
DAV: 58 -0.152832619358E+04 0.32624E+01 -0.93943E+00 1676 0.602E+00 0.975E+01
DAV: 59 -0.152063881734E+04 0.76874E+01 -0.10096E+01 1644 0.473E+00 0.956E+01
DAV: 60 -0.151810841266E+04 0.25304E+01 -0.62166E+00 1684 0.357E+00
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
4 F= -.15181084E+04 E0= -.15180702E+04 d E =0.641575E+03
BRION: g(F)= 0.456E+05 g(S)= 0.000E+00 retain N= 2 mean eig= 0.18
eig: 0.000 0.358
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.260570998663E+03 0.12601E+04 -0.81700E+04 1679 0.370E+02 0.398E+02
DAV: 2 -0.194344351409E+04 -0.16829E+04 -0.15556E+04 1930 0.135E+02 0.115E+03
DAV: 3 -0.158416676979E+04 0.35928E+03 -0.20282E+03 1796 0.522E+01 0.102E+03
DAV: 4 -0.145872806353E+04 0.12544E+03 -0.22448E+02 1820 0.163E+01 0.913E+02
DAV: 5 -0.143189467553E+04 0.26833E+02 -0.21999E+01 1700 0.545E+00 0.938E+02
DAV: 6 -0.178356634210E+04 -0.35167E+03 -0.96493E+02 1756 0.367E+01 0.968E+02
DAV: 7 -0.164614137479E+04 0.13742E+03 -0.89377E+02 1671 0.306E+01 0.766E+02
DAV: 8 -0.216978241866E+04 -0.52364E+03 -0.16547E+03 1780 0.716E+01 0.748E+02
DAV: 9 -0.189535490549E+04 0.27443E+03 -0.28062E+03 1764 0.603E+01 0.995E+02
DAV: 10 -0.167601806310E+04 0.21934E+03 -0.12496E+03 1964 0.436E+01 0.120E+03
DAV: 11 -0.169882140793E+04 -0.22803E+02 -0.18981E+02 1940 0.120E+01 0.146E+03
DAV: 12 -0.167573893168E+04 0.23082E+02 -0.47214E+01 1988 0.354E+00 0.165E+03
DAV: 13 -0.168836063116E+04 -0.12622E+02 -0.42296E+00 1956 0.146E+00 0.165E+03
DAV: 14 -0.168437913327E+04 0.39815E+01 -0.52330E+00 1860 0.142E+00 0.165E+03
DAV: 15 -0.168586411452E+04 -0.14850E+01 -0.18034E+01 1676 0.441E+00 0.165E+03
DAV: 16 -0.170060160290E+04 -0.14737E+02 -0.65941E+00 1748 0.253E+00 0.165E+03
DAV: 17 -0.168544689890E+04 0.15155E+02 -0.14767E+01 1780 0.433E+00 0.164E+03
DAV: 18 -0.160201008495E+04 0.83437E+02 -0.40046E+01 1772 0.105E+01 0.163E+03
DAV: 19 -0.155239170195E+04 0.49618E+02 -0.24713E+01 1692 0.569E+00 0.125E+03
DAV: 20 -0.151273552548E+04 0.39656E+02 -0.14977E+01 1724 0.716E+00 0.774E+02
DAV: 21 -0.137709152332E+04 0.13564E+03 -0.28599E+02 1703 0.307E+01 0.681E+02
DAV: 22 -0.124739689278E+04 0.12969E+03 -0.10857E+02 1660 0.139E+01 0.628E+02
DAV: 23 -0.119987179838E+04 0.47525E+02 -0.80356E+01 1676 0.131E+01 0.588E+02
DAV: 24 -0.114077847070E+04 0.59093E+02 -0.27248E+02 1908 0.157E+01 0.489E+02
DAV: 25 -0.114472837483E+04 -0.39499E+01 -0.18805E+02 1772 0.181E+01 0.392E+02
DAV: 26 -0.114239595280E+04 0.23324E+01 -0.84691E+01 1660 0.121E+01 0.329E+02
DAV: 27 -0.113558047023E+04 0.68155E+01 -0.32194E+01 1644 0.683E+00 0.294E+02
DAV: 28 -0.112328569594E+04 0.12295E+02 -0.11635E+01 1772 0.313E+00 0.281E+02
DAV: 29 -0.113632635636E+04 -0.13041E+02 -0.12164E+01 1620 0.385E+00 0.272E+02
DAV: 30 -0.116207598845E+04 -0.25750E+02 -0.24940E+01 1636 0.655E+00 0.369E+02
DAV: 31 -0.116200119937E+04 0.74789E-01 -0.16330E+00 1780 0.114E+00 0.386E+02
DAV: 32 -0.119514803735E+04 -0.33147E+02 -0.23651E+01 1620 0.531E+00 0.100E+03
DAV: 33 -0.119737372631E+04 -0.22257E+01 -0.15818E+00 1788 0.133E+00 0.100E+03
DAV: 34 -0.119492137340E+04 0.24524E+01 -0.27457E+00 1748 0.129E+00 0.100E+03
DAV: 35 -0.120258733457E+04 -0.76660E+01 -0.61447E+00 1716 0.165E+00 0.100E+03
DAV: 36 -0.122123563966E+04 -0.18648E+02 -0.18898E+01 1692 0.516E+00 0.100E+03
DAV: 37 -0.122092848953E+04 0.30715E+00 -0.81088E-01 1572 0.951E-01 0.100E+03
DAV: 38 -0.121479016340E+04 0.61383E+01 -0.17474E+01 1652 0.499E+00 0.114E+03
DAV: 39 -0.121434477213E+04 0.44539E+00 -0.29156E+00 1532 0.236E+00 0.137E+03
DAV: 40 -0.122139020057E+04 -0.70454E+01 -0.20328E+00 1636 0.240E+00 0.137E+03
DAV: 41 -0.123438810540E+04 -0.12998E+02 -0.41500E+00 1604 0.263E+00 0.137E+03
DAV: 42 -0.123344346031E+04 0.94465E+00 -0.15564E-01 1572 0.452E-01 0.137E+03
DAV: 43 -0.123641852737E+04 -0.29751E+01 -0.68920E-01 1668 0.642E-01 0.134E+03
DAV: 44 -0.123024823078E+04 0.61703E+01 -0.38966E+01 1674 0.444E+00 0.136E+03
DAV: 45 -0.129117922381E+04 -0.60931E+02 -0.25418E+01 1700 0.840E+00 0.137E+03
DAV: 46 -0.134452908834E+04 -0.53350E+02 -0.17891E+01 1612 0.606E+00 0.137E+03
DAV: 47 -0.124465374777E+04 0.99875E+02 -0.22548E+02 1588 0.236E+01 0.281E+02
DAV: 48 -0.126075312502E+04 -0.16099E+02 -0.57742E+01 1596 0.130E+01 0.279E+02
DAV: 49 -0.126351143652E+04 -0.27583E+01 -0.11573E+01 1628 0.495E+00 0.276E+02
DAV: 50 -0.126797182742E+04 -0.44604E+01 -0.43692E+01 1596 0.487E+00 0.277E+02
DAV: 51 -0.130014047874E+04 -0.32169E+02 -0.15668E+01 1596 0.614E+00 0.279E+02
DAV: 52 -0.265072922095E+04 -0.13506E+04 -0.35189E+03 1655 0.518E+01 0.255E+02
DAV: 53 -0.315487870503E+04 -0.50415E+03 -0.39279E+02 1770 0.402E+01 0.301E+02
DAV: 54 -0.324393690381E+04 -0.89058E+02 -0.19986E+02 1900 0.282E+01 0.303E+02
DAV: 55 -0.336367460715E+04 -0.11974E+03 -0.14228E+02 1940 0.173E+01 0.306E+02
DAV: 56 -0.337804286505E+04 -0.14368E+02 -0.81417E+01 1644 0.168E+01 0.307E+02
DAV: 57 -0.308977240827E+04 0.28827E+03 -0.17782E+02 1828 0.199E+01 0.513E+02
DAV: 58 -0.318098253094E+04 -0.91210E+02 -0.18272E+02 2164 0.973E+00 0.981E+02
DAV: 59 -0.318483776049E+04 -0.38552E+01 -0.39234E+01 2220 0.363E+00 0.100E+03
DAV: 60 -0.319202906548E+04 -0.71913E+01 -0.35022E+00 2276 0.173E+00
-----------------------------------------------------------------------------
| |
| 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. |
| |
-----------------------------------------------------------------------------
5 F= -.31920291E+04 E0= -.31919986E+04 d E =-.167392E+04
BRION: g(F)= 0.155E+06 g(S)= 0.000E+00 retain N= 3 mean eig= 0.18
eig: 0.000 0.272 0.272
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.209118140178E+04 0.10937E+04 -0.41893E+04 1562 0.290E+02 0.127E+03
DAV: 2 -0.208225267937E+04 0.89287E+01 -0.23495E+04 2194 0.157E+02 0.127E+03
DAV: 3 -0.806905337405E+03 0.12753E+04 -0.10133E+04 2116 0.114E+02 0.519E+02
DAV: 4 -0.139639106904E+04 -0.58949E+03 -0.10561E+04 2303 0.166E+02 0.473E+02
DAV: 5 -0.178625208640E+04 -0.38986E+03 -0.25610E+04 2386 0.122E+02 0.175E+03
DAV: 6 -0.188613341548E+04 -0.99881E+02 -0.45118E+03 1876 0.675E+01 0.265E+03
DAV: 7 -0.189045605845E+04 -0.43226E+01 -0.53323E+02 1956 0.196E+01 0.342E+03
DAV: 8 -0.189322504175E+04 -0.27690E+01 -0.88230E+01 2188 0.566E+00 0.370E+03
DAV: 9 -0.189065103864E+04 0.25740E+01 -0.57257E+00 2156 0.136E+00 0.370E+03
DAV: 10 -0.189054380917E+04 0.10723E+00 -0.11683E+00 2036 0.476E-01 0.372E+03
DAV: 11 -0.189014237216E+04 0.40144E+00 -0.86221E-02 1868 0.266E-01 0.372E+03
DAV: 12 -0.188813997676E+04 0.20024E+01 -0.72855E-01 1916 0.249E-01 0.375E+03
DAV: 13 -0.187154443656E+04 0.16596E+02 -0.69232E+01 1756 0.293E+00 0.380E+03
DAV: 14 -0.180704317512E+04 0.64501E+02 -0.29662E+01 2010 0.959E+00 0.371E+03
DAV: 15 -0.196885655835E+04 -0.16181E+03 -0.44995E+01 1796 0.105E+01 0.383E+03
DAV: 16 -0.233878202754E+04 -0.36993E+03 -0.98345E+02 2092 0.165E+01 0.365E+03
DAV: 17 -0.225156228753E+04 0.87220E+02 -0.69514E+03 1959 0.472E+01 0.377E+03
DAV: 18 -0.291575631886E+04 -0.66419E+03 -0.35418E+03 2162 0.224E+01 0.360E+03
DAV: 19 -0.279857670706E+04 0.11718E+03 -0.79928E+02 1879 0.227E+01 0.361E+03
DAV: 20 -0.393007869906E+04 -0.11315E+04 -0.87225E+02 2060 0.234E+01 0.357E+03
DAV: 21 -0.404340611371E+04 -0.11333E+03 -0.50883E+02 1900 0.129E+01 0.368E+03
DAV: 22 -0.533125973033E+04 -0.12879E+04 -0.65686E+02 2228 0.246E+01 0.379E+03
DAV: 23 -0.533259063142E+04 -0.13309E+01 -0.88782E+02 1868 0.285E+01 0.452E+03
DAV: 24 -0.532697874440E+04 0.56119E+01 -0.13388E+02 1852 0.841E+00 0.450E+03
DAV: 25 -0.533993265064E+04 -0.12954E+02 -0.15427E+02 1786 0.144E+01 0.478E+03
DAV: 26 -0.526285619925E+04 0.77076E+02 -0.56580E+01 1668 0.770E+00 0.467E+03
DAV: 27 -0.519135598401E+04 0.71500E+02 -0.10362E+01 1780 0.470E+00 0.467E+03
DAV: 28 -0.540791140908E+04 -0.21656E+03 -0.22140E+01 1868 0.527E+00 0.461E+03
DAV: 29 -0.568108081934E+04 -0.27317E+03 -0.28608E+02 1828 0.191E+01 0.443E+03
DAV: 30 -0.582878557374E+04 -0.14770E+03 -0.63220E+02 1956 0.532E+01 0.395E+03
DAV: 31 -0.589803206933E+04 -0.69246E+02 -0.25569E+02 1796 0.152E+01 0.430E+03
DAV: 32 -0.104760889046E+05 -0.45781E+04 -0.26365E+04 2236 0.953E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1167.99999 new 1167.97109
0.655E+03
DAV: 33 -0.548659679015E+04 0.49895E+04 -0.11297E+04 1722 0.722E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1167.97109 new 1168.00993
0.415E+03
DAV: 34 -0.677134507906E+04 -0.12847E+04 -0.15935E+03 2127 0.400E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1168.00993 new 1168.03818
0.490E+03
DAV: 35 -0.725519259152E+04 -0.48385E+03 -0.48286E+02 2004 0.235E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1168.03818 new 1167.99358
0.633E+03
DAV: 36 -0.647928891693E+04 0.77590E+03 -0.61750E+02 2084 0.255E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1167.99358 new 1168.01976
0.417E+03
DAV: 37 -0.684150775388E+04 -0.36222E+03 -0.34124E+02 1764 0.235E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1168.01976 new 1167.98670
0.519E+03
DAV: 38 -0.864564166511E+04 -0.18041E+04 -0.13420E+03 2044 0.411E+01 0.977E+03
DAV: 39 -0.117966992720E+05 -0.31511E+04 -0.83197E+03 1911 0.696E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1167.99185 new 1173.36750
0.555E+03
DAV: 40 -0.448756937804E+07 -0.44758E+07 -0.43326E+07 1922 0.123E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1173.36750 new 1173.48967
0.338E+03
DAV: 41 -0.596275207848E+06 0.38913E+07 -0.68075E+05 1866 0.234E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1173.48967 new 1118.54532
0.280E+03
DAV: 42 -0.282583070543E+06 0.31369E+06 -0.12275E+05 1690 0.311E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1118.54532 new 1055.16716
0.329E+03
DAV: 43 -0.731973816852E+06 -0.44939E+06 -0.11575E+05 1551 0.149E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 1055.16716 new 863.29805
0.417E+03
DAV: 44 -0.652475433481E+09 -0.65174E+09 -0.51160E+08 1476 0.213E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 863.29805 new 822.77090
0.830E+03
DAV: 45 -0.367966936112E+09 0.28451E+09 -0.22403E+05 1556 0.296E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 822.77090 new 786.59207
0.114E+04
DAV: 46 -0.266305930123E+09 0.10166E+09 -0.11560E+09 1756 0.328E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 786.59207 new 768.31039
0.113E+04
WARNING: Sub-Space-Matrix is not hermitian in DAV 11
1.757606752416596E-004
DAV: 47 -0.461352133189E+07 0.26169E+09 -0.57266E+05 2010 0.247E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 768.31039 new 874.87508
0.657E+03
DAV: 48 -0.103967449642E+09 -0.99354E+08 -0.10187E+09 1466 0.339E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 874.87508 new 746.79361
0.621E+03
DAV: 49 -0.363922472954E+09 -0.25996E+09 -0.34651E+09 1634 0.368E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 746.79361 new 746.69044
0.686E+03
DAV: 50 -0.337334650271E+10 -0.30094E+10 -0.48174E+09 1826 0.423E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 746.69044 new 709.54529
0.831E+03
DAV: 51 -0.169880703908E+09 0.32035E+10 -0.13893E+07 1786 0.466E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 709.54529 new 729.70683
0.109E+04
DAV: 52 -0.179411930202E+10 -0.16242E+10 -0.33314E+09 1484 0.525E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 729.70683 new 713.80554
0.116E+04
DAV: 53 -0.380920220889E+10 -0.20151E+10 -0.54770E+07 1508 0.482E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 713.80554 new 658.92420
0.119E+04
DAV: 54 -0.357579098640E+10 0.23341E+09 -0.56691E+09 1620 0.493E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 658.92420 new 687.28433
0.116E+04
DAV: 55 -0.748944277002E+10 -0.39137E+10 -0.40644E+08 1844 0.467E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 687.28433 new 637.92854
0.103E+04
DAV: 56 -0.122064520537E+11 -0.47170E+10 -0.22186E+10 2372 0.353E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 637.92854 new 893.88113
0.670E+03
DAV: 57 -0.512882892145E+10 0.70776E+10 -0.24212E+07 1500 0.288E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 893.88113 new 733.17193
0.160E+04
DAV: 58 -0.334496360660E+11 -0.28321E+11 -0.51940E+09 1444 0.521E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 733.17193 new 568.22364
0.134E+04
DAV: 59 -0.990708232121E+10 0.23543E+11 -0.21112E+06 1484 0.396E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 568.22364 new 589.16228
0.145E+04
DAV: 60 -0.130244077401E+11 -0.31173E+10 -0.64176E+09 1580 0.459E+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. |
| |
-----------------------------------------------------------------------------
-----------------------------------------------------------------------------
| |
| 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 : 7549 |
| |
| ----> I REFUSE TO CONTINUE WITH THIS SICK JOB ... BYE!!! <---- |
| |
-----------------------------------------------------------------------------