Using device 1 (rank 2, local rank 2, local size 4) : Quadro GP100
Using device 0 (rank 0, local rank 0, local size 4) : Tesla P100-PCIE-16GB
Using device 2 (rank 3, local rank 3, local size 4) : Tesla P100-PCIE-16GB
Using device 0 (rank 1, local rank 1, local size 4) : Tesla P100-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 SiC O H
POSCAR found : 4 types and 178 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!
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 60 x 60 x 60...
creating 32 CUFFT plans with grid size 60 x 60 x 60...
creating 32 CUFFT plans with grid size 60 x 60 x 60...
creating 32 CUFFT plans with grid size 60 x 60 x 60...
FFT: planning ...
WAVECAR not read
prediction of wavefunctions initialized - no I/O
######################################################################
entering main loop
N E dE d eps ncg rms rms(c)
DAV: 1 0.231421106587E+04 0.23142E+04 -0.22537E+05 5824 0.110E+03
DAV: 2 -0.685725929047E+03 -0.29999E+04 -0.28604E+04 7056 0.261E+02
DAV: 3 -0.961036533203E+03 -0.27531E+03 -0.26921E+03 7104 0.802E+01
DAV: 4 -0.969044198715E+03 -0.80077E+01 -0.79364E+01 7384 0.134E+01
DAV: 5 -0.969235498595E+03 -0.19130E+00 -0.19079E+00 7112 0.202E+00 0.622E+01
DAV: 6 -0.857191239607E+03 0.11204E+03 -0.40821E+02 6768 0.295E+01 0.312E+01
DAV: 7 -0.853540933905E+03 0.36503E+01 -0.48171E+01 7280 0.134E+01 0.152E+01
DAV: 8 -0.852533193986E+03 0.10077E+01 -0.10910E+01 7488 0.666E+00 0.944E+00
DAV: 9 -0.851860879666E+03 0.67231E+00 -0.25626E+00 7208 0.325E+00 0.470E+00
DAV: 10 -0.851829096930E+03 0.31783E-01 -0.90215E-01 6920 0.188E+00 0.183E+00
DAV: 11 -0.851814414583E+03 0.14682E-01 -0.25810E-01 7248 0.101E+00 0.938E-01
DAV: 12 -0.851816985759E+03 -0.25712E-02 -0.56050E-02 6960 0.470E-01 0.514E-01
DAV: 13 -0.851820749154E+03 -0.37634E-02 -0.15702E-02 6880 0.245E-01 0.279E-01
DAV: 14 -0.851822519729E+03 -0.17706E-02 -0.44964E-03 6672 0.128E-01 0.140E-01
DAV: 15 -0.851823155092E+03 -0.63536E-03 -0.15014E-03 6928 0.743E-02 0.688E-02
DAV: 16 -0.851823309597E+03 -0.15450E-03 -0.42104E-04 6656 0.378E-02 0.353E-02
DAV: 17 -0.851823357187E+03 -0.47591E-04 -0.97302E-05 6952 0.195E-02 0.196E-02
DAV: 18 -0.851823378765E+03 -0.21578E-04 -0.35875E-05 5520 0.110E-02 0.103E-02
DAV: 19 -0.851823384512E+03 -0.57473E-05 -0.82043E-06 4088 0.566E-03
1 T= 407. E= -.84251706E+03 F= -.85182338E+03 E0= -.85181507E+03 EK= 0.93063E+01 SP= 0.00E+00 SK= 0.00E+00
######################################################################
bond charge predicted
N E dE d eps ncg rms rms(c)
DAV: 1 -0.865346900266E+03 -0.13524E+02 -0.39851E+02 5832 0.344E+01 0.853E+00
DAV: 2 -0.865367390383E+03 -0.20490E-01 -0.15545E+01 7136 0.663E+00 0.546E+00
DAV: 3 -0.864967466675E+03 0.39992E+00 -0.16328E+00 7696 0.258E+00 0.328E+00
DAV: 4 -0.864917838826E+03 0.49628E-01 -0.13905E+00 6960 0.179E+00 0.168E+00
DAV: 5 -0.864890096746E+03 0.27742E-01 -0.15242E-01 7096 0.802E-01 0.107E+00
DAV: 6 -0.864885699561E+03 0.43972E-02 -0.84783E-02 6928 0.427E-01 0.567E-01
DAV: 7 -0.864886587713E+03 -0.88815E-03 -0.17889E-02 7008 0.231E-01 0.187E-01
DAV: 8 -0.864886133480E+03 0.45423E-03 -0.30050E-03 7016 0.109E-01 0.832E-02
DAV: 9 -0.864886100074E+03 0.33406E-04 -0.89714E-04 6880 0.517E-02 0.510E-02
DAV: 10 -0.864886111585E+03 -0.11510E-04 -0.23159E-04 6928 0.266E-02 0.289E-02
DAV: 11 -0.864886120088E+03 -0.85030E-05 -0.51346E-05 6320 0.141E-02
2 T= 929. E= -.84363259E+03 F= -.86488612E+03 E0= -.86487374E+03 EK= 0.21254E+02 SP= 0.00E+00 SK= 0.00E+00
Information: wavefunction orthogonal band 361 0.8492
Information: wavefunction orthogonal band 364 0.8782
Information: wavefunction orthogonal band 357 0.8951
Information: wavefunction orthogonal band 362 0.8774
Information: wavefunction orthogonal band 363 0.8975
Information: wavefunction orthogonal band 364 0.8668
Information: wavefunction orthogonal band 363 0.8907
Information: wavefunction orthogonal band 361 0.8897
Information: wavefunction orthogonal band 362 0.8815
Information: wavefunction orthogonal band 363 0.8670
Information: wavefunction orthogonal band 359 0.8891
Information: wavefunction orthogonal band 360 0.8977
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
DAV: 1 -0.870735358470E+03 -0.58492E+01 -0.21051E+02 5824 0.296E+01 0.673E+00
DAV: 2 -0.871210629761E+03 -0.47527E+00 -0.13403E+01 7096 0.632E+00 0.317E+00
DAV: 3 -0.871200664921E+03 0.99648E-02 -0.80975E-01 6952 0.154E+00 0.200E+00
DAV: 4 -0.871206424094E+03 -0.57592E-02 -0.20705E-01 7048 0.780E-01 0.124E+00
DAV: 5 -0.871204015256E+03 0.24088E-02 -0.76007E-02 7040 0.455E-01 0.585E-01
DAV: 6 -0.871204945647E+03 -0.93039E-03 -0.22105E-02 7072 0.252E-01 0.278E-01
DAV: 7 -0.871204665661E+03 0.27999E-03 -0.57231E-03 7696 0.155E-01 0.151E-01
DAV: 8 -0.871204502694E+03 0.16297E-03 -0.16392E-03 7832 0.833E-02 0.765E-02
DAV: 9 -0.871204491747E+03 0.10947E-04 -0.43083E-04 7120 0.429E-02 0.417E-02
DAV: 10 -0.871204494614E+03 -0.28665E-05 -0.13991E-04 6880 0.228E-02 0.201E-02
DAV: 11 -0.871204496779E+03 -0.21654E-05 -0.29552E-05 4784 0.101E-02
3 T= 1245. E= -.84271121E+03 F= -.87120450E+03 E0= -.87119034E+03 EK= 0.28493E+02 SP= 0.00E+00 SK= 0.00E+00
Information: wavefunction orthogonal band 361 0.8042
Information: wavefunction orthogonal band 362 0.8350
Information: wavefunction orthogonal band 364 0.8571
Information: wavefunction orthogonal band 361 0.8874
Information: wavefunction orthogonal band 364 0.8527
Information: wavefunction orthogonal band 362 0.8516
Information: wavefunction orthogonal band 363 0.8865
Information: wavefunction orthogonal band 364 0.8837
Information: wavefunction orthogonal band 363 0.8313
Information: wavefunction orthogonal band 364 0.8742
Information: wavefunction orthogonal band 362 0.8498
Information: wavefunction orthogonal band 361 0.7471
Information: wavefunction orthogonal band 364 0.8638
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
DAV: 1 -0.877635339751E+03 -0.64308E+01 -0.26619E+02 5824 0.380E+01 0.512E+00
DAV: 2 -0.878965881067E+03 -0.13305E+01 -0.14904E+01 7128 0.672E+00 0.354E+00
DAV: 3 -0.878944119467E+03 0.21762E-01 -0.80403E-01 7072 0.170E+00 0.232E+00
DAV: 4 -0.878994196491E+03 -0.50077E-01 -0.33624E-01 6992 0.968E-01 0.155E+00
DAV: 5 -0.879015422467E+03 -0.21226E-01 -0.17783E-01 7008 0.567E-01 0.973E-01
DAV: 6 -0.879010347140E+03 0.50753E-02 -0.66243E-02 7056 0.376E-01 0.375E-01
DAV: 7 -0.879012908819E+03 -0.25617E-02 -0.13032E-02 7136 0.215E-01 0.192E-01
DAV: 8 -0.879013039568E+03 -0.13075E-03 -0.29302E-03 7368 0.102E-01 0.109E-01
DAV: 9 -0.879013119499E+03 -0.79931E-04 -0.85049E-04 6880 0.554E-02 0.605E-02
DAV: 10 -0.879013144722E+03 -0.25223E-04 -0.21567E-04 6848 0.288E-02 0.296E-02
DAV: 11 -0.879013151134E+03 -0.64124E-05 -0.64201E-05 6472 0.163E-02
4 T= 1580. E= -.84286075E+03 F= -.87901315E+03 E0= -.87900140E+03 EK= 0.36152E+02 SP= 0.00E+00 SK= 0.00E+00
Information: wavefunction orthogonal band 362 0.8464
Information: wavefunction orthogonal band 363 0.8008
Information: wavefunction orthogonal band 364 0.8431
Information: wavefunction orthogonal band 361 0.7706
Information: wavefunction orthogonal band 362 0.8991
Information: wavefunction orthogonal band 363 0.8640
Information: wavefunction orthogonal band 356 0.8822
Information: wavefunction orthogonal band 363 0.8490
Information: wavefunction orthogonal band 362 0.8584
Information: wavefunction orthogonal band 363 0.8652
Information: wavefunction orthogonal band 364 0.7313
Information: wavefunction orthogonal band 355 0.8455
Information: wavefunction orthogonal band 360 0.8849
Information: wavefunction orthogonal band 361 0.8960
Information: wavefunction orthogonal band 364 0.8205
Information: wavefunction orthogonal band 363 0.7624
Information: wavefunction orthogonal band 364 0.8542
Information: wavefunction orthogonal band 357 0.8902
Information: wavefunction orthogonal band 360 0.8918
Information: wavefunction orthogonal band 362 0.8159
Information: wavefunction orthogonal band 363 0.8728
Information: wavefunction orthogonal band 359 0.8396
Information: wavefunction orthogonal band 361 0.8182
Information: wavefunction orthogonal band 362 0.8509
Information: wavefunction orthogonal band 363 0.8832
Information: wavefunction orthogonal band 364 0.8747
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
DAV: 1 -0.887469214635E+03 -0.84561E+01 -0.61652E+02 5824 0.555E+01 0.101E+01
DAV: 2 -0.888058346284E+03 -0.58913E+00 -0.22956E+01 7152 0.822E+00 0.628E+00
DAV: 3 -0.888066837280E+03 -0.84910E-02 -0.24750E+00 6976 0.266E+00 0.386E+00
DAV: 4 -0.888004564169E+03 0.62273E-01 -0.63610E-01 6912 0.142E+00 0.193E+00
DAV: 5 -0.888047474143E+03 -0.42910E-01 -0.30244E-01 7128 0.956E-01 0.155E+00
DAV: 6 -0.888030934513E+03 0.16540E-01 -0.15890E-01 7024 0.529E-01 0.689E-01
DAV: 7 -0.888030161059E+03 0.77345E-03 -0.29116E-02 7160 0.286E-01 0.298E-01
DAV: 8 -0.888031402432E+03 -0.12414E-02 -0.82475E-03 6816 0.163E-01 0.175E-01
DAV: 9 -0.888031487189E+03 -0.84756E-04 -0.19446E-03 6952 0.832E-02 0.858E-02
DAV: 10 -0.888031599587E+03 -0.11240E-03 -0.64763E-04 6744 0.477E-02 0.356E-02
DAV: 11 -0.888031609463E+03 -0.98753E-05 -0.98525E-05 6736 0.192E-02
5 T= 2019. E= -.84183118E+03 F= -.88803161E+03 E0= -.88802540E+03 EK= 0.46200E+02 SP= 0.00E+00 SK= 0.00E+00
Information: wavefunction orthogonal band 360 0.8931
Information: wavefunction orthogonal band 363 0.7467
Information: wavefunction orthogonal band 360 0.8865
Information: wavefunction orthogonal band 362 0.8091
Information: wavefunction orthogonal band 364 0.8516
Information: wavefunction orthogonal band 360 0.8714
Information: wavefunction orthogonal band 361 0.8156
Information: wavefunction orthogonal band 362 0.7415
Information: wavefunction orthogonal band 363 0.8985
Information: wavefunction orthogonal band 364 0.8565
Information: wavefunction orthogonal band 359 0.8761
Information: wavefunction orthogonal band 363 0.8669
Information: wavefunction orthogonal band 364 0.8917
Information: wavefunction orthogonal band 362 0.8809
Information: wavefunction orthogonal band 363 0.8820
Information: wavefunction orthogonal band 364 0.8142
Information: wavefunction orthogonal band 360 0.8767
Information: wavefunction orthogonal band 362 0.8795
Information: wavefunction orthogonal band 363 0.7521
Information: wavefunction orthogonal band 364 0.8515
Information: wavefunction orthogonal band 363 0.8014
Information: wavefunction orthogonal band 364 0.8033
Information: wavefunction orthogonal band 361 0.8853
Information: wavefunction orthogonal band 363 0.8928
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
DAV: 1 -0.902027796856E+03 -0.13996E+02 -0.84322E+02 5880 0.588E+01 0.253E+01
DAV: 2 -0.909643044520E+03 -0.76152E+01 -0.93517E+01 8928 0.176E+01 0.185E+01
DAV: 3 -0.901156199592E+03 0.84868E+01 -0.32128E+01 8328 0.934E+00 0.127E+01
DAV: 4 -0.899005443019E+03 0.21508E+01 -0.16737E+01 7000 0.788E+00 0.568E+00
DAV: 5 -0.900413065904E+03 -0.14076E+01 -0.11262E+01 6816 0.560E+00 0.125E+01
DAV: 6 -0.899066730806E+03 0.13463E+01 -0.43301E+00 7648 0.260E+00 0.301E+00
DAV: 7 -0.899078738040E+03 -0.12007E-01 -0.83326E-01 6288 0.130E+00 0.188E+00
DAV: 8 -0.899137759900E+03 -0.59022E-01 -0.31334E-01 6904 0.861E-01 0.232E+00
DAV: 9 -0.899043414678E+03 0.94345E-01 -0.72569E-02 8520 0.629E-01 0.143E+00
DAV: 10 -0.899015249493E+03 0.28165E-01 -0.44108E-02 7208 0.379E-01 0.881E-01
DAV: 11 -0.899005568355E+03 0.96811E-02 -0.12688E-02 7416 0.221E-01 0.621E-01
DAV: 12 -0.898998427059E+03 0.71413E-02 -0.55282E-03 8264 0.177E-01 0.352E-01
DAV: 13 -0.898996296083E+03 0.21310E-02 -0.40832E-03 7392 0.124E-01 0.144E-01
DAV: 14 -0.898996063468E+03 0.23261E-03 -0.22438E-03 7848 0.861E-02 0.839E-02
DAV: 15 -0.898996083004E+03 -0.19535E-04 -0.49814E-04 6568 0.331E-02 0.654E-02
DAV: 16 -0.898996057347E+03 0.25657E-04 -0.12351E-04 6544 0.170E-02 0.230E-02
DAV: 17 -0.898996048811E+03 0.85353E-05 -0.46722E-05 6032 0.115E-02
6 T= 2698. E= -.83726926E+03 F= -.89899605E+03 E0= -.89899223E+03 EK= 0.61727E+02 SP= 0.00E+00 SK= 0.00E+00
Information: wavefunction orthogonal band 358 0.8602
Information: wavefunction orthogonal band 360 0.8895
Information: wavefunction orthogonal band 361 0.8732
Information: wavefunction orthogonal band 362 0.8025
Information: wavefunction orthogonal band 363 0.6902
Information: wavefunction orthogonal band 364 0.7540
Information: wavefunction orthogonal band 357 0.8714
Information: wavefunction orthogonal band 361 0.8782
Information: wavefunction orthogonal band 362 0.8017
Information: wavefunction orthogonal band 363 0.8458
Information: wavefunction orthogonal band 357 0.8777
Information: wavefunction orthogonal band 359 0.8680
Information: wavefunction orthogonal band 360 0.8805
Information: wavefunction orthogonal band 361 0.8831
Information: wavefunction orthogonal band 362 0.7810
Information: wavefunction orthogonal band 364 0.7318
Information: wavefunction orthogonal band 359 0.8694
Information: wavefunction orthogonal band 360 0.8833
Information: wavefunction orthogonal band 362 0.8610
Information: wavefunction orthogonal band 363 0.7975
Information: wavefunction orthogonal band 364 0.8314
Information: wavefunction orthogonal band 355 0.8906
Information: wavefunction orthogonal band 358 0.8591
Information: wavefunction orthogonal band 360 0.8750
Information: wavefunction orthogonal band 361 0.8330
Information: wavefunction orthogonal band 362 0.8939
Information: wavefunction orthogonal band 363 0.8264
Information: wavefunction orthogonal band 364 0.7336
Information: wavefunction orthogonal band 358 0.8794
Information: wavefunction orthogonal band 359 0.8686
Information: wavefunction orthogonal band 362 0.7282
Information: wavefunction orthogonal band 363 0.6266
Information: wavefunction orthogonal band 364 0.7770
Information: wavefunction orthogonal band 360 0.7605
Information: wavefunction orthogonal band 363 0.8282
Information: wavefunction orthogonal band 364 0.6931
Information: wavefunction orthogonal band 355 0.8975
Information: wavefunction orthogonal band 356 0.8567
Information: wavefunction orthogonal band 357 0.8883
Information: wavefunction orthogonal band 360 0.8282
Information: wavefunction orthogonal band 361 0.8861
Information: wavefunction orthogonal band 362 0.8313
Information: wavefunction orthogonal band 363 0.8805
Information: wavefunction orthogonal band 364 0.8229
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
DAV: 1 -0.900058093901E+03 -0.10620E+01 -0.70001E+02 5824 0.541E+01 0.112E+01
DAV: 2 -0.904867501754E+03 -0.48094E+01 -0.37478E+01 7016 0.102E+01 0.890E+00
DAV: 3 -0.901595591351E+03 0.32719E+01 -0.57258E+00 7072 0.501E+00 0.538E+00
DAV: 4 -0.901621777656E+03 -0.26186E-01 -0.16846E+00 6832 0.222E+00 0.311E+00
DAV: 5 -0.901863492990E+03 -0.24172E+00 -0.13100E+00 7328 0.147E+00 0.394E+00
DAV: 6 -0.901717659231E+03 0.14583E+00 -0.67104E-01 7784 0.101E+00 0.105E+00
DAV: 7 -0.901740902322E+03 -0.23243E-01 -0.69251E-02 6712 0.503E-01 0.383E-01
DAV: 8 -0.901742556495E+03 -0.16542E-02 -0.13193E-02 6856 0.206E-01 0.232E-01
DAV: 9 -0.901742595169E+03 -0.38675E-04 -0.29318E-03 6728 0.102E-01 0.131E-01
DAV: 10 -0.901742796457E+03 -0.20129E-03 -0.10220E-03 6696 0.574E-02 0.561E-02
DAV: 11 -0.901742825301E+03 -0.28844E-04 -0.18092E-04 7496 0.275E-02 0.268E-02
DAV: 12 -0.901742833014E+03 -0.77128E-05 -0.64413E-05 6664 0.139E-02
7 T= 2836. E= -.83684842E+03 F= -.90174283E+03 E0= -.90173079E+03 EK= 0.64894E+02 SP= 0.00E+00 SK= 0.00E+00
Information: wavefunction orthogonal band 358 0.8510
Information: wavefunction orthogonal band 360 0.8856
Information: wavefunction orthogonal band 361 0.8240
Information: wavefunction orthogonal band 363 0.8674
Information: wavefunction orthogonal band 364 0.7598
Information: wavefunction orthogonal band 358 0.8569
Information: wavefunction orthogonal band 359 0.8872
Information: wavefunction orthogonal band 361 0.8661
Information: wavefunction orthogonal band 362 0.8160
Information: wavefunction orthogonal band 363 0.8043
Information: wavefunction orthogonal band 364 0.7927
Information: wavefunction orthogonal band 357 0.8797
Information: wavefunction orthogonal band 358 0.7207
Information: wavefunction orthogonal band 359 0.8432
Information: wavefunction orthogonal band 360 0.8798
Information: wavefunction orthogonal band 361 0.8989
Information: wavefunction orthogonal band 363 0.7991
Information: wavefunction orthogonal band 364 0.8206
Information: wavefunction orthogonal band 356 0.8400
Information: wavefunction orthogonal band 362 0.8632
Information: wavefunction orthogonal band 363 0.8765
Information: wavefunction orthogonal band 364 0.8552
Information: wavefunction orthogonal band 356 0.8820
Information: wavefunction orthogonal band 359 0.8684
Information: wavefunction orthogonal band 360 0.8956
Information: wavefunction orthogonal band 362 0.8614
Information: wavefunction orthogonal band 363 0.8872
Information: wavefunction orthogonal band 364 0.8390
Information: wavefunction orthogonal band 361 0.8691
Information: wavefunction orthogonal band 364 0.7931
Information: wavefunction orthogonal band 358 0.8818
Information: wavefunction orthogonal band 360 0.8608
Information: wavefunction orthogonal band 361 0.8780
Information: wavefunction orthogonal band 362 0.8932
Information: wavefunction orthogonal band 363 0.7872
Information: wavefunction orthogonal band 364 0.7735
Information: wavefunction orthogonal band 358 0.8879
Information: wavefunction orthogonal band 359 0.8548
Information: wavefunction orthogonal band 360 0.8130
Information: wavefunction orthogonal band 362 0.7639
Information: wavefunction orthogonal band 363 0.8269
Information: wavefunction orthogonal band 364 0.8331
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)
DAV: 1 -0.911294532790E+03 -0.95517E+01 -0.10618E+03 5824 0.664E+01 0.154E+01
DAV: 2 -0.912202915537E+03 -0.90838E+00 -0.48480E+01 7112 0.123E+01 0.103E+01
DAV: 3 -0.911950317909E+03 0.25260E+00 -0.88354E+00 7400 0.465E+00 0.686E+00
DAV: 4 -0.911651665591E+03 0.29865E+00 -0.16015E+00 7064 0.247E+00 0.415E+00
DAV: 5 -0.911818113598E+03 -0.16645E+00 -0.11957E+00 7096 0.174E+00 0.414E+00
DAV: 6 -0.911678730691E+03 0.13938E+00 -0.88541E-01 7016 0.113E+00 0.216E+00
DAV: 7 -0.911646686214E+03 0.32044E-01 -0.24615E-01 7040 0.730E-01 0.108E+00
DAV: 8 -0.911642606217E+03 0.40800E-02 -0.87841E-02 6928 0.417E-01 0.679E-01
DAV: 9 -0.911639433463E+03 0.31728E-02 -0.24887E-02 6856 0.253E-01 0.259E-01
DAV: 10 -0.911639483392E+03 -0.49929E-04 -0.53370E-03 6864 0.141E-01 0.149E-01
DAV: 11 -0.911639703157E+03 -0.21976E-03 -0.19792E-03 7120 0.775E-02 0.154E-01
DAV: 12 -0.911639459351E+03 0.24381E-03 -0.65402E-04 6968 0.412E-02 0.505E-02
DAV: 13 -0.911639480716E+03 -0.21365E-04 -0.19645E-04 6992 0.246E-02 0.332E-02
DAV: 14 -0.911639478517E+03 0.21991E-05 -0.42501E-05 5528 0.140E-02
8 T= 3271. E= -.83680765E+03 F= -.91163948E+03 E0= -.91161201E+03 EK= 0.74832E+02 SP= 0.00E+00 SK= 0.00E+00
Information: wavefunction orthogonal band 354 0.8927
Information: wavefunction orthogonal band 356 0.8812
Information: wavefunction orthogonal band 359 0.8802
Information: wavefunction orthogonal band 360 0.8197
Information: wavefunction orthogonal band 362 0.8951
Information: wavefunction orthogonal band 363 0.7124
Information: wavefunction orthogonal band 364 0.8604
Information: wavefunction orthogonal band 355 0.8686
Information: wavefunction orthogonal band 358 0.8926
Information: wavefunction orthogonal band 359 0.8875
Information: wavefunction orthogonal band 360 0.8396
Information: wavefunction orthogonal band 361 0.8327
Information: wavefunction orthogonal band 362 0.7563
Information: wavefunction orthogonal band 363 0.8079
Information: wavefunction orthogonal band 364 0.8316
Information: wavefunction orthogonal band 352 0.8993
Information: wavefunction orthogonal band 359 0.8820
Information: wavefunction orthogonal band 360 0.8423
Information: wavefunction orthogonal band 362 0.8542
Information: wavefunction orthogonal band 363 0.8314
Information: wavefunction orthogonal band 364 0.6744
Information: wavefunction orthogonal band 354 0.8834
Information: wavefunction orthogonal band 355 0.8875
Information: wavefunction orthogonal band 357 0.8124
Information: wavefunction orthogonal band 358 0.8345
Information: wavefunction orthogonal band 360 0.8898
Information: wavefunction orthogonal band 361 0.8563
Information: wavefunction orthogonal band 362 0.8061
Information: wavefunction orthogonal band 363 0.8808
Information: wavefunction orthogonal band 364 0.7448
Information: wavefunction orthogonal band 355 0.7836
Information: wavefunction orthogonal band 356 0.8732
Information: wavefunction orthogonal band 357 0.8679
Information: wavefunction orthogonal band 360 0.8714
Information: wavefunction orthogonal band 362 0.8349
Information: wavefunction orthogonal band 363 0.6664
Information: wavefunction orthogonal band 364 0.7451
Information: wavefunction orthogonal band 358 0.8624
Information: wavefunction orthogonal band 360 0.8985
Information: wavefunction orthogonal band 362 0.8403
Information: wavefunction orthogonal band 363 0.7497
Information: wavefunction orthogonal band 364 0.8650
Information: wavefunction orthogonal band 357 0.8557
Information: wavefunction orthogonal band 358 0.8426
Information: wavefunction orthogonal band 359 0.7555
Information: wavefunction orthogonal band 360 0.8370
Information: wavefunction orthogonal band 361 0.6953
Information: wavefunction orthogonal band 362 0.8474
Information: wavefunction orthogonal band 354 0.8922
Information: wavefunction orthogonal band 359 0.8791
Information: wavefunction orthogonal band 360 0.8873
Information: wavefunction orthogonal band 361 0.7617
Information: wavefunction orthogonal band 362 0.8235
Information: wavefunction orthogonal band 363 0.8535
Information: wavefunction orthogonal band 364 0.8239
######################################################################
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms rms(c)