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北京石油化工学院2026年研究生招生接收调剂公告

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wangdby

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金币: 5.8
帖子: 2
在线: 13小时
虫号: 2206153
注册: 2012-12-25
专业: 临床检验新技术

[交流] 体性质优化时log文件没提示达到精度，但result文件给出结果谢恩么回事

OUTCAR文件
300    76.2049    0.00000
301    77.1293    0.00000
302    77.1294    0.00000
303    77.5416    0.00000
304    77.5442    0.00000

--------------------------------------------------------------------------------------------------------

soft charge-density along one line, spin component          1
      0       1       2       3       4       5       6       7       8       9
total charge-density along one line

pseudopotential strength for first ion, spin component:          1
  9.804 0.000 0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
  0.002 0.000  -0.002 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
  0.000 0.000 0.000 0.000  -3.843 0.000 0.000 0.000 0.000 0.000  -0.004 0.000 0.000 0.000 0.000 0.000
  0.000 0.000 0.000 0.000 0.000 0.000  -3.844 0.000 0.000 0.000 0.000 0.000  -0.004 0.000 0.000 0.000
  0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000  -3.843 0.000 0.000 0.000 0.000 0.000  -0.004 0.000
  0.000 0.000 0.000 0.000  -0.004 0.000 0.000 0.000 0.000 0.000  -0.837 0.000 0.000 0.000 0.000 0.000
  0.000 0.000 0.000 0.000 0.000 0.000  -0.004 0.000 0.000 0.000 0.000 0.000  -0.837 0.000 0.000 0.000
  0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000  -0.004 0.000 0.000 0.000 0.000 0.000  -0.837 0.000
total augmentation occupancy for first ion, spin component:          1
  1.595  -0.751  -0.001 0.015  -0.007 0.000 0.003  -0.001
-0.751 0.387 0.000  -0.004  -0.002 0.000  -0.001 0.000
-0.001 0.000 1.087  -0.003  -0.017 0.118 0.000 0.002
  0.015  -0.004  -0.003 0.972  -0.047 0.000 0.117  -0.005
-0.007  -0.002  -0.017  -0.047 0.938 0.002  -0.005 0.125
  0.000 0.000 0.118 0.000 0.002 0.013 0.000 0.001
  0.003  -0.001 0.000 0.117  -0.005 0.000 0.015 0.000
-0.001 0.000 0.002  -0.005 0.125 0.001 0.000 0.017

------------------------ aborting loop because EDIFF is reached ----------------------------------------

--------------------------------------------------------------------------------------------------------

CHARGE:  VPU time 8.60: CPU time 8.68
FORLOC:  VPU time 0.01: CPU time 0.01
FORNL :  VPU time 48.01: CPU time 48.00
STRESS:  VPU time  166.24: CPU time  166.40
FORCOR:  VPU time 0.06: CPU time 0.06
FORHAR:  VPU time 0.02: CPU time 0.02
MIXING:  VPU time 0.00: CPU time 0.00

--------------------------------------------------------------------------------------------------------

  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy TOTEN  =    -99.743403 eV

  energy  without entropy=    -99.744259  energy(sigma->0) =    -99.743688

  FORCE on cell =-STRESS in cart. coord.  units (eV/reduce length):
  Direction X       Y       Z       XY    YZ    ZX
  --------------------------------------------------------------------------------------
  Alpha Z 183.02 183.02 183.02
  Ewald    -156.49 -156.49 -920.69    0.00    0.00    0.00
  Hartree 375.27 375.27 -311.99    0.00    0.00    0.00
  E(xc)    -171.80 -171.80 -171.62    0.00    0.00    0.00
  Local    -712.43 -712.43 738.42    0.00    0.00    0.00
  n-local    17.19    22.97    24.52    -2.67    -0.03    0.02
  augment    33.30    33.30    32.22    0.00    0.00    0.00
  Kinetic 434.91 426.82 427.98    0.65    0.07    0.04
  -------------------------------------------------------------------------------------
  Total       1.82    1.82    1.87    0.00    0.00    0.00
  in kB    19.22    19.22    19.72    0.00    0.00    0.00
  external pressure =    19.39 kB  Pullay stress =       0.00 kB

VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
  energy-cutoff  :    850.00
  volume of cell :    151.76
   direct lattice vectors                reciprocal lattice vectors
   2.661296066 -1.536500000  0.000000000    0.375756765  0.000000000  0.000000000
   0.000000000  3.073000000  0.000000000    0.187878382  0.325414904  0.000000000
   0.000000000  0.000000000 18.557000000    0.000000000  0.000000000  0.053888021

  length of vectors
   3.073000000  3.073000000 18.557000000    0.375756765  0.375756765  0.053888021

FORCES acting on ions
electron-ion (+dipol)          ewald-force                   non-local-force                convergence-correction
-----------------------------------------------------------------------------------------------
0.152E-07 -.263E-07 -.821E+02 -.224E-11 0.389E-11 0.825E+02 0.208E-16 0.208E-16 -.285E+00 0.314E-10 -.544E-10 0.335E-02
-.152E-07 0.263E-07 -.821E+02 0.224E-11 -.389E-11 0.825E+02 -.278E-16 0.000E+00 -.285E+00 -.314E-10 0.545E-10 0.335E-02
-.152E-07 0.263E-07 0.821E+02 0.224E-11 -.389E-11 -.825E+02 -.208E-16 -.104E-16 0.285E+00 -.314E-10 0.545E-10 -.335E-02
0.152E-07 -.263E-07 0.821E+02 -.224E-11 0.389E-11 -.825E+02 0.278E-16 -.208E-16 0.285E+00 0.314E-10 -.544E-10 -.335E-02
0.246E-06 -.425E-06 -.200E-13 -.102E-12 0.167E-12 -.213E-13 0.139E-16 0.191E-16 0.325E-18 0.909E-12 -.157E-11 -.581E-13
-.246E-06 0.425E-06 -.556E-13 0.106E-12 -.167E-12 0.142E-13 -.694E-17 -.191E-16 0.119E-17 -.909E-12 0.157E-11 -.323E-13
-.269E-14 0.730E-14 0.456E-13 0.924E-14 0.364E-15 0.213E-13 0.000E+00 0.000E+00 0.000E+00 -.103E-14 -.414E-15 0.212E-12
-.837E-15 -.550E-14 -.495E-13 0.924E-14 0.364E-15 0.000E+00 0.000E+00 0.000E+00 0.000E+00 -.122E-14 -.540E-15 -.438E-13
-.239E-06 0.413E-06 -.157E+03 0.171E-11 -.295E-11 0.156E+03 0.000E+00 0.139E-16 0.870E+00 0.412E-10 -.713E-10 0.230E-02
0.239E-06 -.413E-06 -.157E+03 -.171E-11 0.295E-11 0.156E+03 0.278E-16 -.139E-16 0.870E+00 -.412E-10 0.713E-10 0.230E-02
0.239E-06 -.413E-06 0.157E+03 -.171E-11 0.295E-11 -.156E+03 0.000E+00 -.278E-16 -.870E+00 -.412E-10 0.713E-10 -.230E-02
-.239E-06 0.413E-06 0.157E+03 0.171E-11 -.295E-11 -.156E+03 0.278E-16 0.167E-15 -.870E+00 0.412E-10 -.713E-10 -.230E-02
-----------------------------------------------------------------------------------------------
0.341E-13 0.232E-12 -.492E-12 0.152E-13 -.303E-14 0.853E-13 0.625E-16 0.128E-15 0.000E+00 0.117E-13 0.759E-14 0.204E-12

POSITION                                     TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
   0.88710    1.53650    1.28229       0.000000    0.000000    0.116874
   1.77420    0.00000    10.56079       0.000000    0.000000    0.116874
   1.77420    0.00000    17.27471       0.000000    0.000000    -0.116874
   0.88710    1.53650    7.99621       0.000000    0.000000    -0.116874
   0.00000    0.00000    4.63925       0.000000    0.000000    0.000000
   0.00000    0.00000    13.91775       0.000000    0.000000    0.000000
   0.00000    0.00000    0.00000       0.000000    0.000000    0.000000
   0.00000    0.00000    9.27850       0.000000    0.000000    0.000000
   1.77420    0.00000    2.36787       0.000000    0.000000    -0.023658
   0.88710    1.53650    11.64637       0.000000    0.000000    -0.023658
   0.88710    1.53650    16.18913       0.000000    0.000000    0.023658
   1.77420    0.00000    6.91063       0.000000    0.000000    0.023658
-----------------------------------------------------------------------------------
total drift:                               0.000000    0.000000    0.000000

--------------------------------------------------------------------------------------------------------

mean value of Nose-termostat <S>:    1.000 mean value of <T> :    0.000
mean temperature <T/S>/<1/S>  :    0.000

   LOOP+:  VPU time 8231.93: CPU time 8238.35


General timing and accounting informations for this job:
========================================================

               Total CPU time used (sec):    8424.222
                        User time (sec):    8139.565
                        System time (sec):    284.658
                     Elapsed time (sec):    8431.840

               Maximum memory used (kb):          0.
               Average memory used (kb):          0.

                        Minor page faults: 118295320
                        Major page faults:          14
               Voluntary context switches:       649

log文件

running on 16 nodes
distr:  one band on 1 nodes, 16 groups
vasp.4.6.35 3Apr08 complex
POSCAR found :  3 types and 12 ions
WARNING: PSMAXN for non-local potential too small
LDA part: xc-table for Ceperly-Alder, standard interpolation
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...          1
reading WAVECAR
entering main loop
   N    E                   dE          d eps    ncg    rms       rms(c)
DAV: 1    0.284040400047E+03 0.28404E+03 -0.12447E+04114240 0.201E+02
DAV: 2 -0.812208301672E+02 -0.36526E+03 -0.30132E+03111280 0.721E+01
DAV: 3 -0.126408732725E+03 -0.45188E+02 -0.42244E+02136272 0.245E+01
DAV: 4 -0.127116502773E+03 -0.70777E+00 -0.70545E+00130064 0.287E+00
DAV: 5 -0.127116846640E+03 -0.34387E-03 -0.34384E-03128176 0.551E-02 0.272E+01
DAV: 6 -0.102718536678E+03 0.24398E+02 -0.10994E+01140320 0.773E+00 0.102E+01
DAV: 7 -0.100724088132E+03 0.19944E+01 -0.38557E+00123008 0.308E+00 0.561E+00
DAV: 8 -0.999984132837E+02 0.72567E+00 -0.16955E+00130480 0.137E+00 0.313E+00
DAV: 9 -0.998904616799E+02 0.10795E+00 -0.15817E-01133312 0.107E+00 0.223E+00
DAV:  10 -0.997462325206E+02 0.14423E+00 -0.77116E-02121904 0.574E-01 0.300E-01
DAV:  11 -0.997435857260E+02 0.26468E-02 -0.44423E-03128864 0.111E-01 0.138E-01
DAV:  12 -0.997434861351E+02 0.99591E-04 -0.93766E-04120112 0.458E-02 0.492E-02
DAV:  13 -0.997434093543E+02 0.76781E-04 -0.57131E-05121360 0.133E-02 0.516E-03
DAV:  14 -0.997434025197E+02 0.68346E-05 -0.59341E-06122064 0.211E-03
1 F= -.99743403E+02 E0= -.99743688E+02  d E =0.856887E-03

INCAR文件
LWAVE=.FALSE.
LCHARG=.FALSE.

ISTART=0
ICHARG=2
IALGO=38
PREC=High

LPLANE = .TRUE.
NPAR = 16
LSCALU = .FALSE.
NSIM = 4

#ISPIN=2

ENCUT=$i
ISMEAR=1
SIGMA=0.2
EDIFF=1E-5
EDIFFG=-0.005
NBANDS=300
ISIF=2
!

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