Using device 0 (rank 0, local rank 0, local size 3) : Tesla P100-PCIE-16GB
Using device 1 (rank 1, local rank 1, local size 3) : Quadro GP100
Using device 2 (rank 2, local rank 2, local size 3) : Tesla P100-PCIE-16GB
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on 1 cores, 3 groups
*******************************************************************************
You are running the GPU port of VASP! When publishing results obtained with
this version, please cite:
- M. Hacene et al., http://dx.doi.org/10.1002/jcc.23096
- M. Hutchinson and M. Widom, http://dx.doi.org/10.1016/j.cpc.2012.02.017
in addition to the usual required citations (see manual).
GPU developers: A. Anciaux-Sedrakian, C. Angerer, and M. Hutchinson.
*******************************************************************************
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Please note that VASP has recently been ported to GPU by means of |
| OpenACC. You are running the CUDA-C GPU-port of VASP, which is |
| deprecated and no longer actively developed, maintained, or |
| supported. In the near future, the CUDA-C GPU-port of VASP will be |
| dropped completely. We encourage you to switch to the OpenACC |
| GPU-port of VASP as soon as possible. |
| |
-----------------------------------------------------------------------------
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
POSCAR found type information on POSCAR ZrO SiN C H
POSCAR found : 6 types and 120 ions
NWRITE = 1
NWRITE = 1
NWRITE = 1
LDA part: xc-table for Pade appr. of Perdew
WARNING: The GPU port of VASP has been extensively
tested for: ALGO=Normal, Fast, and VeryFast.
Other algorithms may produce incorrect results or
yield suboptimal performance. Handle with care!
POSCAR, INCAR and KPOINTS ok, starting setup
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUDA streams...
creating 32 CUFFT plans with grid size 50 x 54 x 120...
creating 32 CUFFT plans with grid size 50 x 54 x 120...
creating 32 CUFFT plans with grid size 50 x 54 x 120...
FFT: planning ...
WAVECAR not read
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.781628289973E+04 0.78163E+04 -0.37584E+05 4350 0.127E+03
DAV: 2 -0.275817074316E+03 -0.80921E+04 -0.78611E+04 4887 0.402E+02
DAV: 3 -0.112896959854E+04 -0.85315E+03 -0.84694E+03 4857 0.125E+02
DAV: 4 -0.120343944990E+04 -0.74470E+02 -0.74347E+02 7296 0.308E+01
DAV: 5 -0.121439320793E+04 -0.10954E+02 -0.10953E+02 5730 0.689E+00 0.152E+02
DAV: 6 -0.101386515566E+04 0.20053E+03 -0.13861E+03 4776 0.521E+01 0.770E+01
DAV: 7 -0.105372865735E+04 -0.39864E+02 -0.10777E+03 5280 0.237E+01 0.523E+01
DAV: 8 -0.101341926537E+04 0.40309E+02 -0.18166E+02 5280 0.146E+01 0.315E+01
DAV: 9 -0.987559230618E+03 0.25860E+02 -0.12224E+02 5055 0.119E+01 0.150E+01
DAV: 10 -0.988602267136E+03 -0.10430E+01 -0.40363E+01 5307 0.522E+00 0.321E+01
DAV: 11 -0.986671065467E+03 0.19312E+01 -0.10502E+02 5172 0.387E+00 0.114E+01
DAV: 12 -0.985697481948E+03 0.97358E+00 -0.48288E+00 5073 0.235E+00 0.103E+01
DAV: 13 -0.984611616184E+03 0.10859E+01 -0.60917E+00 5172 0.217E+00 0.122E+01
DAV: 14 -0.983330396557E+03 0.12812E+01 -0.90597E+00 5226 0.174E+00 0.747E+00
DAV: 15 -0.982234411559E+03 0.10960E+01 -0.47721E+00 5136 0.148E+00 0.768E+00
DAV: 16 -0.982195867857E+03 0.38544E-01 -0.20029E-01 4794 0.460E-01 0.780E+00
DAV: 17 -0.982182990088E+03 0.12878E-01 -0.23038E-01 5712 0.211E-01 0.771E+00
DAV: 18 -0.982250133688E+03 -0.67144E-01 -0.81672E-01 5037 0.259E-01 0.780E+00
DAV: 19 -0.982246574456E+03 0.35592E-02 -0.12043E-01 4992 0.283E-01 0.855E+00
DAV: 20 -0.982241968605E+03 0.46059E-02 -0.64300E-02 4929 0.235E-01 0.798E+00
DAV: 21 -0.982428809176E+03 -0.18684E+00 -0.24997E-01 4551 0.597E-01 0.964E+00
DAV: 22 -0.982863326148E+03 -0.43452E+00 -0.73687E-01 4686 0.818E-01 0.132E+01
DAV: 23 -0.983274923845E+03 -0.41160E+00 -0.25386E-01 4866 0.570E-01 0.155E+01
DAV: 24 -0.984938150815E+03 -0.16632E+01 -0.20282E+00 4470 0.164E+00 0.216E+01
DAV: 25 -0.986223069580E+03 -0.12849E+01 -0.14602E+00 4668 0.142E+00 0.259E+01
DAV: 26 -0.987451322724E+03 -0.12283E+01 -0.10013E+00 4983 0.821E-01 0.305E+01
DAV: 27 -0.986449645602E+03 0.10017E+01 -0.45236E-01 4443 0.582E-01 0.279E+01
DAV: 28 -0.986653139999E+03 -0.20349E+00 -0.42736E-02 4488 0.249E-01 0.286E+01
DAV: 29 -0.999895108693E+03 -0.13242E+02 -0.17463E+01 4587 0.448E+00 0.533E+01
DAV: 30 -0.995942623598E+03 0.39525E+01 -0.20998E+00 4407 0.146E+00 0.489E+01
DAV: 31 -0.997467691663E+03 -0.15251E+01 -0.43601E-01 5775 0.355E-01 0.500E+01
DAV: 32 -0.997070389302E+03 0.39730E+00 -0.23741E-01 4884 0.262E-01 0.503E+01
DAV: 33 -0.100188826650E+04 -0.48179E+01 -0.49551E+00 5595 0.565E-01 0.551E+01
DAV: 34 -0.999552677906E+03 0.23356E+01 -0.10026E+00 4983 0.315E-01 0.527E+01
DAV: 35 -0.707132111221E+05 -0.69714E+05 -0.64670E+05 7827 0.392E+02 0.955E+03
DAV: 36 -0.191778163285E+04 0.68795E+05 -0.16689E+04 4380 0.104E+02 0.744E+02
DAV: 37 -0.215211751693E+04 -0.23434E+03 -0.78953E+03 5607 0.942E+01 0.498E+02
DAV: 38 -0.270148210081E+04 -0.54936E+03 -0.25220E+04 4701 0.289E+02 0.421E+03
DAV: 39 -0.357783401559E+04 -0.87635E+03 -0.85297E+03 5850 0.605E+01 0.106E+03
DAV: 40 -0.318158406926E+04 0.39625E+03 -0.13223E+03 5196 0.276E+01 0.801E+02
DAV: 41 -0.328402834994E+04 -0.10244E+03 -0.18025E+02 5088 0.137E+01 0.848E+02
DAV: 42 -0.247889121013E+04 0.80514E+03 -0.24527E+04 4818 0.251E+02 0.123E+03
DAV: 43 -0.395477018702E+04 -0.14759E+04 -0.12464E+03 5601 0.242E+01 0.135E+03
DAV: 44 -0.280377639774E+04 0.11510E+04 -0.39222E+04 5028 0.146E+02 0.138E+03
DAV: 45 -0.222036199051E+05 -0.19400E+05 -0.16977E+05 5796 0.195E+01 0.137E+03
DAV: 46 -0.160796149985E+05 0.61240E+04 -0.36170E+03 5739 0.522E+01 0.137E+03
DAV: 47 -0.449664843704E+04 0.11583E+05 -0.63779E+03 5838 0.328E+01 0.934E+03
DAV: 48 -0.364220771412E+04 0.85444E+03 -0.26850E+03 4857 0.213E+01 0.144E+03
DAV: 49 -0.322360599864E+04 0.41860E+03 -0.15623E+04 4293 0.193E+02 0.279E+03
DAV: 50 -0.397377503361E+04 -0.75017E+03 -0.53797E+02 4788 0.228E+01 0.223E+03
DAV: 51 -0.134935583101E+06 -0.13096E+06 -0.12003E+06 6459 0.468E+02 0.218E+03
DAV: 52 -0.760735316582E+04 0.12733E+06 -0.17048E+04 5481 0.135E+02 0.426E+03
DAV: 53 -0.533766177745E+04 0.22697E+04 -0.29371E+04 6024 0.778E+01 0.185E+03
DAV: 54 -0.502236406306E+04 0.31530E+03 -0.10051E+03 6066 0.287E+01 0.176E+03
DAV: 55 -0.201327354421E+06 -0.19630E+06 -0.18349E+06 7836 0.202E+03BRMIX: very serious problems
the old and the new charge density differ
old charge density: 818.99997 new 818.98978
0.954E+03
DAV: 56 0.101374454197E+01 0.20133E+06 -0.47860E+04 5634 0.292E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 818.98978 new 819.00826
0.238E+02
DAV: 57 -0.101132928956E+04 -0.10123E+04 -0.89288E+03 5037 0.115E+02 0.198E+02
DAV: 58 -0.974296493778E+03 0.37033E+02 -0.42700E+03 5274 0.102E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 819.01037 new 818.99945
0.769E+02
DAV: 59 -0.100493507945E+04 -0.30639E+02 -0.32139E+02 7197 0.239E+01 0.747E+02
DAV: 60 -0.113785062971E+04 -0.13292E+03 -0.64357E+02 4407 0.149E+01 0.231E+02
DAV: 61 -0.114586007533E+04 -0.80094E+01 -0.52810E+02 4659 0.217E+01 0.754E+01
DAV: 62 -0.113604535068E+04 0.98147E+01 -0.84437E+01 4974 0.103E+01 0.754E+01
DAV: 63 -0.113989219397E+04 -0.38468E+01 -0.20779E+01 5388 0.524E+00 0.774E+01
DAV: 64 -0.115164550288E+04 -0.11753E+02 -0.36720E+00 5091 0.287E+00 0.808E+01
DAV: 65 -0.116024624605E+04 -0.86007E+01 -0.13342E+01 5316 0.225E+00 0.840E+01
DAV: 66 -0.115958262263E+04 0.66362E+00 -0.16052E+00 5379 0.222E+00 0.849E+01
DAV: 67 -0.115662816200E+04 0.29545E+01 -0.37731E+00 5334 0.127E+00 0.843E+01
DAV: 68 -0.114387385345E+04 0.12754E+02 -0.13254E+00 4803 0.176E+00 0.819E+01
DAV: 69 -0.109530178619E+04 0.48572E+02 -0.13734E+01 4776 0.357E+00 0.711E+01
DAV: 70 -0.104312604138E+04 0.52176E+02 -0.58448E+01 4848 0.542E+00 0.561E+01
DAV: 71 -0.101950477560E+04 0.23621E+02 -0.82085E+01 4857 0.637E+00 0.523E+01
DAV: 72 -0.101193209892E+04 0.75727E+01 -0.22439E+01 5019 0.434E+00 0.489E+01
DAV: 73 -0.998958616865E+03 0.12973E+02 -0.11632E+01 4713 0.350E+00 0.439E+01
DAV: 74 -0.995571366684E+03 0.33873E+01 -0.22230E+00 4920 0.211E+00 0.410E+01
DAV: 75 -0.985501914289E+03 0.10069E+02 -0.46756E+01 5136 0.589E+00 0.255E+01
DAV: 76 -0.993304936482E+03 -0.78030E+01 -0.75189E+01 4884 0.763E+00 0.343E+01
DAV: 77 -0.987491478657E+03 0.58135E+01 -0.15318E+01 4731 0.321E+00 0.291E+01
DAV: 78 -0.985723529741E+03 0.17679E+01 -0.78957E+00 5352 0.184E+00 0.222E+01
DAV: 79 -0.985578943489E+03 0.14459E+00 -0.70396E+00 4947 0.151E+00 0.262E+01
DAV: 80 -0.986428119992E+03 -0.84918E+00 -0.16776E+01 5172 0.140E+00 0.243E+01
DAV: 81 -0.984090903506E+03 0.23372E+01 -0.17505E+01 5262 0.208E+00 0.147E+01
DAV: 82 -0.984531638165E+03 -0.44073E+00 -0.10095E+00 5028 0.177E+00 0.145E+01
DAV: 83 -0.984032855796E+03 0.49878E+00 -0.26328E+00 5163 0.150E+00 0.137E+01
DAV: 84 -0.983716698928E+03 0.31616E+00 -0.11751E+00 4911 0.950E-01 0.128E+01
DAV: 85 -0.983274095230E+03 0.44260E+00 -0.19155E-01 5667 0.945E-01 0.120E+01
DAV: 86 -0.983214562288E+03 0.59533E-01 -0.95700E+00 5217 0.352E+00 0.141E+01
DAV: 87 -0.982653789139E+03 0.56077E+00 -0.54689E+00 4857 0.150E+00 0.119E+01
DAV: 88 -0.982633773532E+03 0.20016E-01 -0.22317E+00 5496 0.142E+00 0.995E+00
DAV: 89 -0.984210855182E+03 -0.15771E+01 -0.15249E+01 5073 0.165E+00 0.263E+01
DAV: 90 -0.982820762617E+03 0.13901E+01 -0.49123E+00 5019 0.107E+00 0.186E+01
DAV: 91 -0.982105985424E+03 0.71478E+00 -0.35171E+00 5280 0.203E+00 0.108E+01
DAV: 92 -0.982258973796E+03 -0.15299E+00 -0.54561E+00 5073 0.150E+00 0.119E+01
DAV: 93 -0.981963820973E+03 0.29515E+00 -0.15272E+00 5046 0.101E+00 0.822E+00
DAV: 94 -0.982311145822E+03 -0.34732E+00 -0.15107E+00 5163 0.891E-01 0.138E+01
DAV: 95 -0.981919542363E+03 0.39160E+00 -0.32084E-01 5334 0.588E-01 0.850E+00
DAV: 96 -0.982050372552E+03 -0.13083E+00 -0.20281E+00 5397 0.123E+00 0.109E+01
DAV: 97 -0.981754286212E+03 0.29609E+00 -0.21881E+00 4965 0.927E-01 0.416E+00
DAV: 98 -0.981902154865E+03 -0.14787E+00 -0.43653E-01 5073 0.936E-01 0.478E+00
DAV: 99 -0.981881993548E+03 0.20161E-01 -0.89277E-02 5532 0.839E-01 0.444E+00
DAV: 100 -0.981881568206E+03 0.42534E-03 -0.81907E-02 5244 0.666E-01 0.406E+00
DAV: 101 -0.982306473050E+03 -0.42490E+00 -0.46536E+00 5370 0.761E-01 0.140E+01
DAV: 102 -0.981950359737E+03 0.35611E+00 -0.64378E-01 5199 0.770E-01 0.973E+00
DAV: 103 -0.982132707146E+03 -0.18235E+00 -0.13934E+00 5046 0.726E-01 0.136E+01
DAV: 104 -0.981892389075E+03 0.24032E+00 -0.35939E-01 5514 0.691E-01 0.950E+00
DAV: 105 -0.981843597902E+03 0.48791E-01 -0.31899E-01 5109 0.569E-01 0.592E+00
DAV: 106 -0.981881261070E+03 -0.37663E-01 -0.11809E+00 5316 0.648E-01 0.445E+00
DAV: 107 -0.981860744509E+03 0.20517E-01 -0.14708E-01 5325 0.625E-01 0.342E+00
DAV: 108 -0.981852614938E+03 0.81296E-02 -0.45481E-02 5154 0.491E-01 0.367E+00
DAV: 109 -0.981841770862E+03 0.10844E-01 -0.28174E-02 5469 0.461E-01 0.371E+00
DAV: 110 -0.981811247331E+03 0.30524E-01 -0.54119E-02 5784 0.435E-01 0.262E+00
DAV: 111 -0.981803028216E+03 0.82191E-02 -0.12877E-01 5730 0.458E-01 0.964E-01
DAV: 112 -0.981814891570E+03 -0.11863E-01 -0.26765E-02 5424 0.455E-01 0.970E-01
DAV: 113 -0.981814127802E+03 0.76377E-03 -0.12613E-02 5973 0.395E-01 0.682E-01
DAV: 114 -0.981815369895E+03 -0.12421E-02 -0.82553E-03 6180 0.376E-01 0.596E-01
DAV: 115 -0.981816031553E+03 -0.66166E-03 -0.75512E-03 6459 0.362E-01 0.508E-01
DAV: 116 -0.981818543788E+03 -0.25122E-02 -0.12640E-02 5919 0.368E-01 0.837E-01
DAV: 117 -0.981818058624E+03 0.48516E-03 -0.38199E-03 6018 0.356E-01 0.875E-01
DAV: 118 -0.981816540057E+03 0.15186E-02 -0.51511E-03 6099 0.354E-01 0.514E-01
DAV: 119 -0.981817161962E+03 -0.62190E-03 -0.33492E-03 6306 0.347E-01 0.298E-01
DAV: 120 -0.326416168314E+04 -0.22823E+04 -0.28272E+02 6369 0.342E-01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 818.99998 new 818.65383
0.909E+00
DAV: 121 -0.598042718234E+05 -0.56540E+05 -0.53429E+05 4908 0.111E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 818.65383 new 818.76313
0.234E+01
DAV: 122 -0.406127362856E+05 0.19192E+05 -0.25437E+05 4551 0.363E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 818.76313 new 820.58830
0.544E+01
DAV: 123 -0.285470004231E+05 0.12066E+05 -0.18167E+04 4800 0.654E+01BRMIX: very serious problems
the old and the new charge density differ
old charge density: 820.58830 new 822.52005
0.618E+01
DAV: 124 -0.131622157391E+06 -0.10308E+06 -0.95472E+04 4950 0.115E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 822.52005 new 816.83282
0.965E+01
DAV: 125 -0.240519660584E+06 -0.10890E+06 -0.26216E+05 4587 0.217E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 816.83282 new 800.85496
0.119E+02
DAV: 126 -0.144209067534E+06 0.96311E+05 -0.13697E+05 4404 0.269E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 800.85496 new 765.74682
0.125E+02
DAV: 127 -0.396640153212E+08 -0.39520E+08 -0.39473E+08 4440 0.412E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 765.74682 new 751.23979
0.123E+02
DAV: 128 -0.420007988787E+08 -0.23368E+07 -0.25352E+07 5046 0.362E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 751.23979 new 752.44916
0.137E+02
DAV: 129 -0.349549008641E+08 0.70459E+07 -0.31785E+04 4767 0.538E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 752.44916 new 725.16072
0.120E+02
DAV: 130 -0.241149780179E+06 0.34714E+08 -0.42597E+04 4224 0.460E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 725.16072 new 725.50967
0.130E+02
DAV: 131 -0.258448191966E+09 -0.25821E+09 -0.11998E+09 4983 0.573E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 725.50967 new 729.04889
0.133E+02
DAV: 132 -0.108495855214E+09 0.14995E+09 -0.14523E+08 4407 0.559E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 729.04889 new 728.46795
0.121E+02
DAV: 133 -0.910231236536E+07 0.99394E+08 -0.87461E+07 4413 0.487E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 728.46795 new 746.79196
0.134E+02
DAV: 134 -0.814137029633E+08 -0.72311E+08 -0.16248E+08 4407 0.530E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 746.79196 new 739.13767
0.122E+02
DAV: 135 -0.318680558836E+07 0.78227E+08 -0.26448E+07 4224 0.497E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 739.13767 new 738.10522
0.132E+02
DAV: 136 -0.250229358895E+09 -0.24704E+09 -0.17970E+09 4443 0.599E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 738.10522 new 747.12242
0.125E+02
DAV: 137 -0.235586225608E+07 0.24787E+09 -0.17765E+07 4296 0.466E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 747.12242 new 735.47162
0.134E+02
DAV: 138 -0.146217462957E+09 -0.14386E+09 -0.52674E+08 4305 0.564E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 735.47162 new 736.66084
0.127E+02
DAV: 139 -0.351307120308E+07 0.14270E+09 -0.30008E+07 4287 0.476E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 736.66084 new 744.72969
0.149E+02
DAV: 140 -0.290303708588E+08 -0.25517E+08 -0.23279E+08 4215 0.569E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 744.72969 new 746.89974
0.146E+02
DAV: 141 -0.158402334922E+09 -0.12937E+09 -0.42828E+04 4647 0.535E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 746.89974 new 722.12998
0.133E+02
DAV: 142 -0.139337622640E+09 0.19065E+08 -0.85757E+06 4218 0.511E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 722.12998 new 733.33911
0.137E+02
DAV: 143 -0.300866808566E+07 0.13633E+09 -0.28965E+07 4152 0.556E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 733.33911 new 736.17924
0.133E+02
DAV: 144 -0.135468784150E+09 -0.13246E+09 -0.40036E+07 4362 0.499E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 736.17924 new 723.81655
0.131E+02
DAV: 145 -0.531814654405E+06 0.13494E+09 -0.48077E+04 4098 0.475E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 723.81655 new 724.81631
0.141E+02
DAV: 146 -0.158381879650E+09 -0.15785E+09 -0.86966E+08 4245 0.578E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 724.81631 new 730.24615
0.152E+02
DAV: 147 -0.561636945708E+06 0.15782E+09 -0.41316E+06 4116 0.632E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 730.24615 new 731.40852
0.144E+02
DAV: 148 -0.371682879975E+08 -0.36607E+08 -0.93135E+07 4371 0.627E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 731.40852 new 737.81322
0.142E+02
DAV: 149 -0.789341415173E+08 -0.41766E+08 -0.41159E+04 4254 0.585E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 737.81322 new 712.69350
0.126E+02
DAV: 150 -0.208749445577E+09 -0.12982E+09 -0.72631E+07 4230 0.493E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 712.69350 new 713.05645
0.125E+02
DAV: 151 -0.164984274192E+09 0.43765E+08 -0.88718E+06 4605 0.469E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 713.05645 new 724.45557
0.139E+02
DAV: 152 -0.102638791254E+09 0.62345E+08 -0.22643E+07 4209 0.583E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 724.45557 new 729.63804
0.137E+02
DAV: 153 -0.952198837848E+08 0.74189E+07 -0.32120E+07 4596 0.497E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 729.63804 new 731.40708
0.143E+02
DAV: 154 -0.700358732245E+08 0.25184E+08 -0.19987E+07 4794 0.544E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 731.40708 new 728.88249
0.132E+02
DAV: 155 -0.372075519797E+06 0.69664E+08 -0.43551E+04 4053 0.448E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 728.88249 new 729.66659
0.144E+02
DAV: 156 -0.831595802889E+08 -0.82788E+08 -0.28453E+08 4182 0.579E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 729.66659 new 726.66821
0.142E+02
DAV: 157 -0.253374383473E+09 -0.17021E+09 -0.65849E+06 4128 0.558E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 726.66821 new 712.55088
0.126E+02
DAV: 158 -0.170950331486E+09 0.82424E+08 -0.34567E+07 4290 0.465E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 712.55088 new 723.91063
0.139E+02
DAV: 159 -0.891178032946E+08 0.81833E+08 -0.44306E+04 4113 0.539E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 723.91063 new 729.09734
0.149E+02
DAV: 160 -0.737271065125E+08 0.15391E+08 -0.73617E+08 4377 0.592E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 729.09734 new 727.26203
0.141E+02
DAV: 161 -0.685181482159E+09 -0.61145E+09 -0.13172E+09 5091 0.568E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 727.26203 new 692.73638
0.106E+02
DAV: 162 -0.712713575491E+07 0.67805E+09 -0.54602E+07 4377 0.346E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 692.73638 new 731.09790
0.138E+02
DAV: 163 -0.489794003370E+09 -0.48267E+09 -0.42734E+04 4272 0.593E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 731.09790 new 701.24414
0.119E+02
DAV: 164 -0.243270016941E+09 0.24652E+09 -0.54841E+04 4128 0.443E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 701.24414 new 721.79082
0.143E+02
DAV: 165 -0.324717255783E+09 -0.81447E+08 -0.24883E+09 4227 0.584E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 721.79082 new 722.27847
0.148E+02
DAV: 166 -0.102178088028E+08 0.31450E+09 -0.51336E+04 4629 0.569E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 722.27847 new 732.80200
0.123E+02
DAV: 167 -0.616045591310E+08 -0.51387E+08 -0.41763E+04 4740 0.644E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 732.80200 new 752.65217
0.126E+02
DAV: 168 -0.180542025602E+09 -0.11894E+09 -0.29677E+08 4785 0.592E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 752.65217 new 751.80198
0.120E+02
DAV: 169 -0.101132083208E+09 0.79410E+08 -0.38617E+04 4830 0.556E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 751.80198 new 741.00660
0.117E+02
DAV: 170 -0.186108341877E+07 0.99271E+08 -0.13130E+07 4764 0.581E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 741.00660 new 752.22544
0.122E+02
DAV: 171 -0.142803721900E+09 -0.14094E+09 -0.25373E+08 4866 0.665E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 752.22544 new 824.56133
0.142E+02
DAV: 172 -0.129134385301E+09 0.13669E+08 -0.22974E+03 4605 0.613E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 824.56133 new 792.24678
0.126E+02
DAV: 173 -0.818111395506E+08 0.47323E+08 -0.13535E+04 4821 0.663E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 792.24678 new 781.79546
0.115E+02
DAV: 174 -0.345702496408E+09 -0.26389E+09 -0.24445E+09 4758 0.600E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 781.79546 new 800.77218
0.127E+02
DAV: 175 -0.885206724984E+08 0.25718E+09 -0.80694E+08 4863 0.652E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 800.77218 new 809.48155
0.126E+02
DAV: 176 -0.385262226353E+09 -0.29674E+09 -0.11552E+04 4809 0.661E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 809.48155 new 797.14699
0.103E+02
DAV: 177 -0.163909637055E+09 0.22135E+09 0.13465E+05 4758 0.559E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 797.14699 new 807.06329
0.118E+02
DAV: 178 -0.921846728303E+08 0.71725E+08 -0.14768E+07 4803 0.581E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 807.06329 new 807.93353
0.119E+02
DAV: 179 -0.485426455070E+06 0.91699E+08 -0.83085E+03 4629 0.616E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 807.93353 new 808.47602
0.119E+02
DAV: 180 -0.410323452225E+09 -0.40984E+09 -0.37511E+09 4992 0.641E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 808.47602 new 801.23376
0.119E+02
DAV: 181 -0.718208169448E+08 0.33850E+09 -0.32217E+06 4731 0.572E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 801.23376 new 826.82054
0.128E+02
DAV: 182 -0.820687734667E+08 -0.10248E+08 0.76188E+04 4668 0.643E+02BRMIX: very serious problems
the old and the new charge density differ
old charge density: 826.82054 new 810.82947
0.109E+02
DAV: 183 -0.127560863904E+09 -0.45492E+08 -0.49215E+03 4776 0.581E+02
-----------------------------------------------------------------------------
| |
| 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: 810.82947 new 804.22412
1 F= -.12756086E+09 E0= -.12756086E+09 d E =-.160614E+01