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8023sunshine

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 6
帖子: 17
在线: 9.2小时
虫号: 4274757
注册: 2015-12-08
专业: 物理学I

[求助] 静态计算出现问题已有1人参与

running on 20 nodes
distr:  one band on 1 nodes, 20 groups
vasp.5.2.12 26May11 complex
POSCAR found type information on POSCAR  O  Ti H
POSCAR found :  3 types and    145 ions
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...(          1 )
WAVECAR not read
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.159536385286E+05 0.15954E+05 -0.48016E+05  5380 0.148E+03
DAV: 2    0.238341952969E+04 -0.13570E+05 -0.13079E+05  5140 0.488E+02
DAV: 3 -0.133752054279E+04 -0.37209E+04 -0.36577E+04  6740 0.220E+02
DAV: 4 -0.161423062451E+04 -0.27671E+03 -0.27616E+03  7000 0.707E+01
DAV: 5 -0.161853474114E+04 -0.43041E+01 -0.42975E+01  7220 0.105E+01 0.191E+02
DAV: 6 -0.115731357184E+04 0.46122E+03 -0.27178E+03  6940 0.949E+01 0.598E+01
DAV: 7 -0.115704257319E+04 0.27100E+00 -0.34591E+02  7100 0.340E+01 0.429E+01
DAV: 8 -0.115257601733E+04 0.44666E+01 -0.95409E+01  7200 0.200E+01 0.186E+01
DAV: 9 -0.115085934502E+04 0.17167E+01 -0.38439E+01  7200 0.115E+01 0.828E+00
DAV:  10 -0.115014609321E+04 0.71325E+00 -0.41630E+00  7060 0.379E+00 0.347E+00
DAV:  11 -0.115014025744E+04 0.58358E-02 -0.16581E+00  7240 0.238E+00 0.285E+00
DAV:  12 -0.115016750295E+04 -0.27246E-01 -0.65582E-01  7180 0.128E+00 0.209E+00
DAV:  13 -0.115015498322E+04 0.12520E-01 -0.44736E-01  7360 0.108E+00 0.165E+00
DAV:  14 -0.115014491383E+04 0.10069E-01 -0.25073E-01  7300 0.828E-01 0.100E+00
DAV:  15 -0.115014294420E+04 0.19696E-02 -0.10798E-01  7220 0.550E-01 0.725E-01
DAV:  16 -0.115014595756E+04 -0.30134E-02 -0.63034E-02  7200 0.366E-01 0.534E-01
DAV:  17 -0.115014624292E+04 -0.28536E-03 -0.28609E-02  7260 0.224E-01 0.440E-01
DAV:  18 -0.115014691865E+04 -0.67574E-03 -0.15086E-02  7300 0.183E-01 0.446E-01
DAV:  19 -0.115014914910E+04 -0.22304E-02 -0.21301E-02  7200 0.195E-01 0.347E-01
DAV:  20 -0.115015011840E+04 -0.96930E-03 -0.38693E-03  7060 0.124E-01 0.239E-01
DAV:  21 -0.115015245877E+04 -0.23404E-02 -0.52272E-03  7180 0.818E-02 0.267E-01
DAV:  22 -0.115015410200E+04 -0.16432E-02 -0.32139E-03  6940 0.654E-02 0.245E-01
DAV:  23 -0.115015566924E+04 -0.15672E-02 -0.43083E-03  6860 0.527E-02 0.208E-01
DAV:  24 -0.115015536141E+04 0.30784E-03 -0.12905E-03  6880 0.495E-02 0.151E-01
DAV:  25 -0.115015862874E+04 -0.32673E-02 -0.11384E-03  6880 0.400E-02 0.149E-01
DAV:  26 -0.115015952281E+04 -0.89406E-03 -0.51238E-04  5860 0.309E-02 0.350E-02
DAV:  27 -0.115016032360E+04 -0.80079E-03 -0.15498E-04  5940 0.183E-02 0.475E-02
DAV:  28 -0.115016113897E+04 -0.81537E-03 -0.14744E-04  5020 0.131E-02 0.550E-02
DAV:  29 -0.115016141262E+04 -0.27365E-03 -0.21494E-05  4400 0.801E-03 0.322E-02
DAV:  30 -0.115016187402E+04 -0.46140E-03 -0.68926E-05  4340 0.745E-03 0.843E-02
DAV:  31 -0.115015944068E+04 0.24333E-02 -0.96917E-05  4720 0.105E-02 0.680E-02
DAV:  32 -0.115016227437E+04 -0.28337E-02 -0.92518E-06  3700 0.584E-03 0.277E-02
DAV:  33 -0.115015949623E+04 0.27781E-02 -0.64557E-06  3540 0.438E-03 0.759E-02
DAV:  34 -0.115015948549E+04 0.10747E-04 -0.63650E-06  3120 0.337E-03 0.676E-02
DAV:  35 -0.115015948884E+04 -0.33533E-05 -0.15434E-06  2860 0.179E-03
1 F= -.11501595E+04 E0= -.11501595E+04  d E =0.000000E+00
writing wavefunctions

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