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sunxuancheng

木虫 (小有名气)

应助: 0 (幼儿园)
金币: 3138
散金: 8
红花: 1
帖子: 111
在线: 241.4小时
虫号: 1216350
注册: 2011-02-28
性别: GG
专业: 化工热力学和基础数据

[求助] vasp计算中的dE是那两个数值之差

running on 4 nodes
distr:  one band on 1 nodes, 4 groups
vasp.5.2.2 15Apr09 complex
POSCAR found type information on POSCAR  Co Pd C  H
POSCAR found :  4 types and 55 ions
LDA part: xc-table for Ceperly-Alder, Vosko type interpolation para-ferro
found WAVECAR, reading the header
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          6 )
reading WAVECAR
the WAVECAR file was read sucessfully
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.390526693113E+03 -0.39053E+03 -0.28556E+02  7008 0.624E+01 0.589E+01
RMM: 2 -0.555188082469E+03 -0.16466E+03 -0.83625E+02  6420 0.948E+01 0.138E+02
RMM: 3 -0.381546350287E+03 0.17364E+03 -0.25429E+02  6401 0.465E+01 0.619E+01
RMM: 4 -0.533347232050E+03 -0.15180E+03 -0.85270E+01  6421 0.232E+01 0.150E+02
RMM: 5 -0.416971811929E+03 0.11638E+03 -0.61633E+01  6408 0.236E+01 0.109E+02
RMM: 6 -0.351550482344E+03 0.65421E+02 -0.18346E+01  6411 0.126E+01 0.426E+01
RMM: 7 -0.348794375074E+03 0.27561E+01 -0.38245E+00  6417 0.481E+00 0.363E+01
RMM: 8 -0.348016549200E+03 0.77783E+00 -0.12340E+00  6439 0.293E+00 0.338E+01
RMM: 9 -0.349320162564E+03 -0.13036E+01 -0.15208E+00  6415 0.337E+00 0.354E+01
RMM:  10 -0.349944936297E+03 -0.62477E+00 -0.15655E+00  6430 0.328E+00 0.357E+01
RMM:  11 -0.349386929804E+03 0.55801E+00 -0.78000E-01  6422 0.249E+00 0.340E+01
RMM:  12 -0.349328686315E+03 0.58243E-01 -0.69439E-02  6450 0.557E-01 0.340E+01
RMM:  13 -0.349358919056E+03 -0.30233E-01 -0.24260E-01  6417 0.128E+00 0.341E+01
RMM:  14 -0.349144564063E+03 0.21435E+00 -0.27660E-02  6408 0.369E-01 0.338E+01
RMM:  15 -0.349263514800E+03 -0.11895E+00 -0.62603E-03  5546 0.172E-01 0.339E+01
RMM:  16 -0.349393091483E+03 -0.12958E+00 -0.12411E-02  6296 0.295E-01 0.339E+01
RMM:  17 -0.349569655243E+03 -0.17656E+00 -0.90464E-03  6065 0.235E-01 0.341E+01
RMM:  18 -0.349714743961E+03 -0.14509E+00 -0.86693E-03  6124 0.247E-01 0.341E+01
RMM:  19 -0.349108310373E+03 0.60643E+00 -0.14376E-01  6415 0.963E-01 0.342E+01
RMM:  20 -0.346467538600E+03 0.26408E+01 -0.82551E-01  6426 0.223E+00 0.333E+01
RMM:  21 -0.345489207886E+03 0.97833E+00 -0.26224E-01  6429 0.126E+00 0.323E+01
RMM:  22 -0.345061942406E+03 0.42727E+00 -0.54587E-02  6428 0.504E-01 0.317E+01
RMM:  23 -0.344940330440E+03 0.12161E+00 -0.14527E-02  6356 0.283E-01 0.315E+01
RMM:  24 -0.345008392140E+03 -0.68062E-01 -0.36695E-02  6386 0.501E-01 0.319E+01
RMM:  25 -0.344726328550E+03 0.28206E+00 -0.19207E-01  6424 0.113E+00 0.325E+01
RMM:  26 -0.344333374183E+03 0.39295E+00 -0.10865E-01  6423 0.922E-01 0.320E+01
RMM:  27 -0.344149780759E+03 0.18359E+00 -0.58518E-02  6409 0.630E-01 0.319E+01
RMM:  28 -0.343700666146E+03 0.44911E+00 -0.35777E-02  6405 0.493E-01 0.315E+01
RMM:  29 -0.343653122785E+03 0.47543E-01 -0.27868E-03  4367 0.128E-01 0.314E+01
RMM:  30 -0.343620038911E+03 0.33084E-01 -0.50927E-03  5416 0.189E-01 0.313E+01
RMM:  31 -0.343618661925E+03 0.13770E-02 -0.51222E-04  3336 0.450E-02 0.313E+01
RMM:  32 -0.343413551122E+03 0.20511E+00 -0.16326E-02  6369 0.329E-01 0.312E+01
RMM:  33 -0.343392689571E+03 0.20862E-01 -0.81468E-04  3402 0.702E-02 0.312E+01
RMM:  34 -0.343043674456E+03 0.34902E+00 -0.79694E-02  6412 0.736E-01 0.313E+01
RMM:  35 -0.342824134022E+03 0.21954E+00 -0.11670E-02  6268 0.271E-01 0.312E+01
RMM:  36 -0.342754521770E+03 0.69612E-01 -0.22475E-02  6356 0.401E-01 0.312E+01
RMM:  37 -0.342852036299E+03 -0.97515E-01 -0.13955E-02  6309 0.293E-01 0.313E+01
RMM:  38 -0.342880922603E+03 -0.28886E-01 -0.19285E-02  6322 0.351E-01 0.315E+01
RMM:  39 -0.342877086793E+03 0.38358E-02 -0.34158E-02  6385 0.495E-01 0.315E+01
RMM:  40 -0.342816942468E+03 0.60144E-01 -0.78128E-02  6398 0.789E-01 0.315E+01
RMM:  41 -0.342894507654E+03 -0.77565E-01 -0.19956E-02  6338 0.376E-01 0.314E+01
RMM:  42 -0.342912031308E+03 -0.17524E-01 -0.16204E-03  3619 0.975E-02 0.314E+01
RMM:  43 -0.342903315765E+03 0.87155E-02 -0.12203E-03  3308 0.860E-02 0.314E+01
RMM:  44 -0.342912503003E+03 -0.91872E-02 -0.17662E-03  3499 0.112E-01 0.314E+01
RMM:  45 -0.342941909514E+03 -0.29407E-01 -0.16410E-02  6310 0.323E-01 0.314E+01
RMM:  46 -0.342064827796E+03 0.87708E+00 -0.54068E-01  6421 0.193E+00 0.313E+01
RMM:  47 -0.328312037271E+03 0.13753E+02 -0.51687E+01  6432 0.166E+01 0.530E+01
RMM:  48 -0.329541416010E+03 -0.12294E+01 -0.86266E+00  6412 0.786E+00 0.373E+01
RMM:  49 -0.327697904429E+03 0.18435E+01 -0.14573E+00  6438 0.348E+00 0.310E+01
RMM:  50 -0.327117546784E+03 0.58036E+00 -0.18502E-01  6417 0.102E+00 0.299E+01
RMM:  51 -0.326722737482E+03 0.39481E+00 -0.51571E-01  6421 0.186E+00 0.324E+01
RMM:  52 -0.332160984389E+03 -0.54382E+01 -0.13048E+01  6426 0.839E+00 0.432E+01
RMM:  53 -0.322384752492E+03 0.97762E+01 -0.12961E+01  6426 0.934E+00 0.406E+01
RMM:  54 -0.320618289229E+03 0.17665E+01 -0.83121E-01  6432 0.198E+00 0.394E+01
RMM:  55 -0.321347852205E+03 -0.72956E+00 -0.67956E-02  6436 0.619E-01 0.383E+01
RMM:  56 -0.323978539219E+03 -0.26307E+01 -0.77337E-01  6429 0.237E+00 0.350E+01
RMM:  57 -0.333800281569E+03 -0.98217E+01 -0.12446E+01  6422 0.786E+00 0.385E+01
RMM:  58 -0.331011731625E+03 0.27885E+01 -0.28492E+00  6433 0.475E+00 0.302E+01
RMM:  59 -0.329602853008E+03 0.14089E+01 -0.11024E+00  6435 0.303E+00 0.277E+01
RMM:  60 -0.329498318809E+03 0.10453E+00 -0.37442E-01  6436 0.170E+00
1 F= -.32949832E+03 E0= -.32950185E+03  d E =-.329498E+03  mag= 28.2119
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
trial: gam= 0.00000 g(F)=  0.231E+00 g(S)=  0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value=  0.231E+00
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.330377598876E+03 -0.77475E+00 -0.82927E+00  9192 0.794E+00 0.226E+01
RMM: 2 -0.436068077412E+03 -0.10569E+03 -0.12675E+02  6413 0.300E+01 0.128E+02
RMM: 3 -0.347543783115E+03 0.88524E+02 -0.72521E+01  6428 0.272E+01 0.570E+01
RMM: 4 -0.332412959934E+03 0.15131E+02 -0.84776E+00  6428 0.851E+00 0.279E+01
RMM: 5 -0.333703805268E+03 -0.12908E+01 -0.39100E+00  6427 0.527E+00 0.316E+01
RMM: 6 -0.333728539792E+03 -0.24735E-01 -0.48368E+00  6429 0.596E+00 0.297E+01
RMM: 7 -0.330819529993E+03 0.29090E+01 -0.31536E+00  6435 0.527E+00 0.156E+01
RMM: 8 -0.331874135737E+03 -0.10546E+01 -0.20790E+00  6435 0.396E+00 0.233E+01
RMM: 9 -0.332447852027E+03 -0.57372E+00 -0.22223E+00  6434 0.418E+00 0.177E+01
RMM:  10 -0.332509638559E+03 -0.61787E-01 -0.14016E+00  6434 0.349E+00 0.182E+01
RMM:  11 -0.332075201543E+03 0.43444E+00 -0.68700E-01  6427 0.235E+00 0.909E+00
RMM:  12 -0.333338736431E+03 -0.12635E+01 -0.78453E-01  6434 0.247E+00 0.145E+01
RMM:  13 -0.334485508712E+03 -0.11468E+01 -0.92319E-01  6427 0.245E+00 0.115E+01
RMM:  14 -0.334788625440E+03 -0.30312E+00 -0.45580E-01  6431 0.187E+00 0.831E+00
RMM:  15 -0.335922181080E+03 -0.11336E+01 -0.47227E-01  6429 0.176E+00 0.114E+01
RMM:  16 -0.336096259186E+03 -0.17408E+00 -0.28588E-01  6427 0.153E+00 0.700E+00
RMM:  17 -0.336743570770E+03 -0.64731E+00 -0.24902E-01  6428 0.132E+00 0.827E+00
RMM:  18 -0.337452286580E+03 -0.70872E+00 -0.27301E-01  6420 0.135E+00 0.721E+00
RMM:  19 -0.338038871253E+03 -0.58658E+00 -0.25120E-01  6426 0.131E+00 0.652E+00
RMM:  20 -0.339236706472E+03 -0.11978E+01 -0.33065E-01  6411 0.121E+00 0.607E+00
RMM:  21 -0.339491762916E+03 -0.25506E+00 -0.11628E-01  6421 0.860E-01 0.458E+00
RMM:  22 -0.339992040248E+03 -0.50028E+00 -0.95945E-02  6419 0.702E-01 0.522E+00
RMM:  23 -0.340347445884E+03 -0.35541E+00 -0.65270E-02  6408 0.578E-01 0.478E+00
RMM:  24 -0.340512872614E+03 -0.16543E+00 -0.26084E-02  6412 0.383E-01 0.522E+00
RMM:  25 -0.340584370146E+03 -0.71498E-01 -0.52661E-03  5307 0.150E-01 0.505E+00
RMM:  26 -0.340561692966E+03 0.22677E-01 -0.82626E-04  3464 0.782E-02 0.505E+00
RMM:  27 -0.340197968022E+03 0.36372E+00 -0.59302E-02  6417 0.576E-01 0.507E+00
RMM:  28 -0.340131393280E+03 0.66575E-01 -0.60189E-03  5604 0.164E-01 0.486E+00
RMM:  29 -0.340322381627E+03 -0.19099E+00 -0.11059E-02  6319 0.253E-01 0.492E+00
RMM:  30 -0.340487446086E+03 -0.16506E+00 -0.18368E-02  6392 0.334E-01 0.481E+00
RMM:  31 -0.340560768691E+03 -0.73323E-01 -0.12606E-02  6380 0.288E-01 0.499E+00
RMM:  32 -0.340567281523E+03 -0.65128E-02 -0.14582E-03  3503 0.850E-02 0.501E+00
RMM:  33 -0.340661335735E+03 -0.94054E-01 -0.40699E-02  6396 0.545E-01 0.527E+00
RMM:  34 -0.341175761411E+03 -0.51443E+00 -0.38483E-01  6416 0.147E+00 0.435E+00
RMM:  35 -0.341267971432E+03 -0.92210E-01 -0.18939E-01  6431 0.106E+00 0.480E+00
RMM:  36 -0.341273769883E+03 -0.57985E-02 -0.28927E-01  6426 0.129E+00 0.528E+00
RMM:  37 -0.341211763905E+03 0.62006E-01 -0.39090E-02  6553 0.336E-01 0.544E+00
RMM:  38 -0.341321203603E+03 -0.10944E+00 -0.12135E-02  6338 0.286E-01 0.510E+00
RMM:  39 -0.341747376936E+03 -0.42617E+00 -0.21388E-01  6425 0.112E+00 0.480E+00
RMM:  40 -0.342044280048E+03 -0.29690E+00 -0.23650E-01  6431 0.113E+00 0.400E+00
RMM:  41 -0.342134958698E+03 -0.90679E-01 -0.48995E-02  6421 0.481E-01 0.399E+00
RMM:  42 -0.342153468350E+03 -0.18510E-01 -0.41990E-02  6409 0.545E-01 0.368E+00
RMM:  43 -0.342224715625E+03 -0.71247E-01 -0.31862E-02  6412 0.462E-01 0.376E+00
RMM:  44 -0.342284440723E+03 -0.59725E-01 -0.28826E-02  6405 0.432E-01 0.346E+00
RMM:  45 -0.342297336961E+03 -0.12896E-01 -0.48533E-03  5214 0.161E-01 0.349E+00
RMM:  46 -0.342308271720E+03 -0.10935E-01 -0.18001E-03  3626 0.108E-01 0.361E+00
RMM:  47 -0.342345807929E+03 -0.37536E-01 -0.21575E-02  6398 0.360E-01 0.383E+00
RMM:  48 -0.342329546118E+03 0.16262E-01 -0.35453E-03  4574 0.161E-01 0.352E+00
RMM:  49 -0.342329544326E+03 0.17919E-05 -0.50642E-04  3396 0.515E-02
2 F= -.34232954E+03 E0= -.34233243E+03 d E =-.128312E+02  mag= 43.6875
trial-energy change:  -12.831226  1 .order -0.141995 -0.230706 -0.053283
step: 1.0007(harm=  1.3003)  dis= 0.01903  next Energy=  -342.329563 (dE=-0.128E+02)
bond charge predicted
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1 -0.342331234703E+03 -0.16886E-02 -0.95498E-04  3816 0.274E-01 0.349E+00
RMM: 2 -0.346390640234E+03 -0.40594E+01 -0.39949E+00  6418 0.550E+00 0.268E+01
RMM: 3 -0.342647376692E+03 0.37433E+01 -0.16594E+00  6428 0.411E+00 0.897E+00
RMM: 4 -0.342447593044E+03 0.19978E+00 -0.13370E-01  6418 0.883E-01 0.459E+00
RMM: 5 -0.342455334716E+03 -0.77417E-02 -0.22797E-02  6384 0.336E-01 0.470E+00
RMM: 6 -0.342463477684E+03 -0.81430E-02 -0.43845E-03  4990 0.155E-01 0.522E+00
RMM: 7 -0.342457253131E+03 0.62246E-02 -0.18016E-03  3569 0.121E-01 0.515E+00
RMM: 8 -0.342446493456E+03 0.10760E-01 -0.98664E-03  6229 0.261E-01 0.513E+00
RMM: 9 -0.342411770607E+03 0.34723E-01 -0.44050E-02  6410 0.551E-01 0.532E+00
RMM:  10 -0.342379350346E+03 0.32420E-01 -0.37272E-02  6405 0.496E-01 0.496E+00
RMM:  11 -0.342350206607E+03 0.29144E-01 -0.37969E-02  6411 0.464E-01 0.467E+00
RMM:  12 -0.342320035300E+03 0.30171E-01 -0.84761E-02  6417 0.746E-01 0.523E+00
RMM:  13 -0.342280930801E+03 0.39104E-01 -0.73251E-02  6422 0.662E-01 0.480E+00
RMM:  14 -0.342229680889E+03 0.51250E-01 -0.68367E-02  6416 0.644E-01 0.458E+00
RMM:  15 -0.342162118239E+03 0.67563E-01 -0.78038E-02  6424 0.649E-01 0.480E+00
RMM:  16 -0.342141840935E+03 0.20277E-01 -0.10514E-02  5836 0.174E-01 0.463E+00
RMM:  17 -0.342252041459E+03 -0.11020E+00 -0.68051E-02  6416 0.684E-01 0.510E+00
RMM:  18 -0.342303901247E+03 -0.51860E-01 -0.79773E-02  6425 0.693E-01 0.428E+00
RMM:  19 -0.342336781619E+03 -0.32880E-01 -0.43145E-02  6418 0.526E-01 0.466E+00
RMM:  20 -0.342329167469E+03 0.76141E-02 -0.14915E-02  6401 0.330E-01 0.413E+00
RMM:  21 -0.342327183616E+03 0.19839E-02 -0.14242E-03  3653 0.911E-02 0.409E+00
RMM:  22 -0.342326781984E+03 0.40163E-03 -0.43982E-04  3360 0.552E-02
3 F= -.34232678E+03 E0= -.34232647E+03  d E =-.128285E+02  mag= 42.6332
curvature: 0.00 expect dE=-0.202E-03 dE for cont linesearch -0.386E-04
trial: gam= 0.05495 g(F)=  0.670E-01 g(S)=  0.000E+00 ort = 0.543E-01 (trialstep = 0.100E+01)
search vector abs. value=  0.737E-01
reached required accuracy - stopping structural energy minimisation
writing wavefunctions

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