实验记录-MnPS3

网址：https://next-gen.materialsproject.org/materials
材料：MnPS3 材料ID：mp-1232516

输入：
INCAR

ISTART =  0            (The data in the WAVECAR file is not used)
ISPIN  =  2            (Spin polarised DFT)
MAGMOM = 2*5 2*0 6*0
NPAR = 6
SYMPREC = 1E-4
LORBIT = 11
LREAL  = .FALSE.       (Projection operators: automatic)
ENCUT  =  400        (Cut-off energy for plane wave basis set, in eV)
LCHARG = .TRUE.        (Write CHGCAR or not)

Electronic Relaxation
ISMEAR =  0            (Gaussian smearing, metals:1)
SIGMA  =  0.05         (Smearing value in eV, metals:0.2)
NELM   =  90           (Max electronic SCF steps)
NELMIN =  6            (Min electronic SCF steps)
EDIFF  =  1E-05        (SCF energy convergence, in eV)

Ionic Relaxation
NSW    =  100          (Max ionic steps)
IBRION =  2            (Algorithm: 0-MD, 1-Quasi-New, 2-CG)
ISIF   =  3            (Stress/relaxation: 2-Ions, 3-Shape/Ions/V, 4-Shape/Ions)
EDIFFG = -2E-02        (Ionic convergence, eV/AA)

KPOINT

K-Spacing Value to Generate K-Mesh: 0.040
0
Gamma
   5   5   4
0.0  0.0  0.0

POSCAR

Mn2 P2 S6                               
   1.00000000000000     
     6.0564371032911328    0.0000000000000000    0.0000000000000000
    -3.0023676062131144   -5.2615283159256707    0.0000000000000000
    -1.9962018088230833    0.0288450521081639   -6.9841391503777199
   Mn   P    S 
     2     2     6
Direct
  0.6527384120077766  0.3484962099566364 -0.0001810565686433
  0.3472615879922237  0.6515037900433707  0.0001810565686434
  0.0448181718900770  0.9928823362976560  0.1586837496571028
  0.9551818281099229  0.0071176637023439  0.8413162503428974
  0.7070046906409072 -0.0045724983873691  0.1913837757390247
  0.2929953093590927  0.0045724983873692  0.8086162242609753
  0.4309643596135613  0.3650766922211736  0.2016898431870189
  0.0580452242986425  0.6439192956361397  0.1913403956521589
  0.9419547757013577  0.3560807043638606  0.8086596043478410
  0.5690356403864389  0.6349233077788264  0.7983101568129811
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

POTCAR（太长了忽略）
指令

(base) [simple@localhost ~]$ cd test/demo
(base) [simple@localhost demo]$ ls
CHG      DOSCAR    INCAR    OSZICAR  POSCAR  vasprun.xml
CHGCAR   EIGENVAL  INCAR1   OUTCAR   POTCAR  WAVECAR
CONTCAR  IBZKPT    KPOINTS  PCDAT    REPORT  XDATCAR
(base) [simple@localhost demo]$ mpirun -np 8 vasp_std
 running on    8 total cores
 distrk:  each k-point on    8 cores,    1 groups
 distr:  one band on    1 cores,    8 groups
 vasp.6.3.2 27Jun22 (build Jan 11 2024 10:37:52) complex                        
  
 POSCAR found type information on POSCAR MnP S 
 POSCAR found :  3 types and      10 ions
 scaLAPACK will be used
 -----------------------------------------------------------------------------
|                                                                             |
|           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 value NPAR = 6 specified in the INCAR file was overwritten,         |
|     because it was not compatible with the 8 processes available:           |
|     NPAR = 8                                                                |
|     was used instead, please check that this makes sense for your           |
|     machine.                                                                |
|                                                                             |
 -----------------------------------------------------------------------------

 -----------------------------------------------------------------------------
|                                                                             |
|           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   !!!           |
|                                                                             |
|     For optimal performance we recommend to set                             |
|       NCORE = 2 up to number-of-cores-per-socket                            |
|     NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).      |
|     This setting can greatly improve the performance of VASP for DFT.       |
|     The default, NCORE=1 might be grossly inefficient on modern             |
|     multi-core architectures or massively parallel machines. Do your        |
|     own testing! More info at https://www.vasp.at/wiki/index.php/NCORE      |
|     Unfortunately you need to use the default for GW and RPA                |
|     calculations (for HF NCORE is supported but not extensively tested      |
|     yet).                                                                   |
|                                                                             |
 -----------------------------------------------------------------------------

 LDA part: xc-table for Pade appr. of Perdew
 POSCAR, INCAR and KPOINTS ok, starting setup
 FFT: planning ... GRIDC
 FFT: planning ... GRID_SOFT
 FFT: planning ... GRID
 WAVECAR not read
 entering main loop
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1     0.529543714773E+03    0.52954E+03   -0.30597E+04 11000   0.114E+03
DAV:   2    -0.806499118590E+01   -0.53761E+03   -0.51398E+03 11152   0.300E+02
DAV:   3    -0.582096155625E+02   -0.50145E+02   -0.48136E+02 12256   0.953E+01
DAV:   4    -0.599253763859E+02   -0.17158E+01   -0.16860E+01 11800   0.180E+01
DAV:   5    -0.599769994637E+02   -0.51623E-01   -0.51576E-01 12632   0.315E+00    0.368E+01
DAV:   6    -0.773437046461E+02   -0.17367E+02   -0.11376E+02 11640   0.709E+01    0.612E+01
DAV:   7    -0.542138557986E+02    0.23130E+02   -0.66072E+01 11584   0.855E+01    0.154E+01
DAV:   8    -0.559789204531E+02   -0.17651E+01   -0.10612E+01 10232   0.127E+01    0.812E+00
DAV:   9    -0.559163270928E+02    0.62593E-01   -0.82162E-01 11552   0.498E+00    0.302E+00
DAV:  10    -0.559305377923E+02   -0.14211E-01   -0.89794E-02 11480   0.140E+00    0.124E+00
DAV:  11    -0.559355963788E+02   -0.50586E-02   -0.10133E-02 11320   0.487E-01    0.535E-01
DAV:  12    -0.559375948509E+02   -0.19985E-02   -0.40805E-03 11096   0.360E-01    0.276E-01
DAV:  13    -0.559382035349E+02   -0.60868E-03   -0.88948E-04 11960   0.172E-01    0.165E-01
DAV:  14    -0.559383941747E+02   -0.19064E-03   -0.32155E-04 12192   0.112E-01    0.118E-01
DAV:  15    -0.559385333084E+02   -0.13913E-03   -0.23306E-04 12080   0.977E-02    0.826E-02
DAV:  16    -0.559385985099E+02   -0.65201E-04   -0.14139E-04 11400   0.638E-02    0.526E-02
DAV:  17    -0.559386153823E+02   -0.16872E-04   -0.10854E-04 10712   0.533E-02    0.343E-02
DAV:  18    -0.559386315952E+02   -0.16213E-04   -0.28280E-05  6824   0.312E-02    0.229E-02
DAV:  19    -0.559386348985E+02   -0.33032E-05   -0.12104E-05  5048   0.245E-02
   1 F= -.55938635E+02 E0= -.55933599E+02  d E =-.559386E+02  mag=     4.4391
 curvature:   0.00 expect dE= 0.000E+00 dE for cont linesearch  0.000E+00
 trial: gam= 0.00000 g(F)=  0.634E-01 g(S)=  0.215E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
 search vector abs. value=  0.279E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.569407879630E+02   -0.10022E+01   -0.29798E+01 12120   0.614E+01    0.117E+01
DAV:   2    -0.605954824563E+02   -0.36547E+01   -0.26362E+01 11288   0.367E+01    0.230E+01
DAV:   3    -0.561061063709E+02    0.44894E+01   -0.11117E+01 11264   0.363E+01    0.401E+00
DAV:   4    -0.561933892447E+02   -0.87283E-01   -0.17878E+00 10744   0.496E+00    0.249E+00
DAV:   5    -0.561475390717E+02    0.45850E-01   -0.15333E-01 10960   0.274E+00    0.116E+00
DAV:   6    -0.561456751342E+02    0.18639E-02   -0.20519E-02 11176   0.710E-01    0.543E-01
DAV:   7    -0.561447009138E+02    0.97422E-03   -0.39895E-03 11888   0.329E-01    0.281E-01
DAV:   8    -0.561446621777E+02    0.38736E-04   -0.95680E-04 11992   0.176E-01    0.168E-01
DAV:   9    -0.561447460459E+02   -0.83868E-04   -0.27969E-04 11608   0.818E-02    0.740E-02
DAV:  10    -0.561447605190E+02   -0.14473E-04   -0.42922E-05  9584   0.420E-02    0.375E-02
DAV:  11    -0.561447644835E+02   -0.39644E-05   -0.14320E-05  5048   0.225E-02
   2 F= -.56144764E+02 E0= -.56141464E+02  d E =-.206130E+00  mag=     4.2988
 trial-energy change:   -0.206130  1 .order   -0.202772   -0.278773   -0.126770
 step:   1.6820(harm=  1.8340)  dis= 0.03688  next Energy=   -56.189055 (dE=-0.250E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.566044464549E+02   -0.45969E+00   -0.14620E+01 11912   0.420E+01    0.837E+00
DAV:   2    -0.583344557814E+02   -0.17300E+01   -0.13074E+01 11496   0.272E+01    0.157E+01
DAV:   3    -0.561632652024E+02    0.21712E+01   -0.56218E+00 11368   0.252E+01    0.256E+00
DAV:   4    -0.562033654914E+02   -0.40100E-01   -0.78739E-01 10768   0.330E+00    0.165E+00
DAV:   5    -0.561831675539E+02    0.20198E-01   -0.61040E-02 10960   0.188E+00    0.686E-01
DAV:   6    -0.561824458624E+02    0.72169E-03   -0.83432E-03 11688   0.465E-01    0.349E-01
DAV:   7    -0.561822033588E+02    0.24250E-03   -0.17812E-03 12128   0.242E-01    0.211E-01
DAV:   8    -0.561823202860E+02   -0.11693E-03   -0.41212E-04 13456   0.113E-01    0.126E-01
DAV:   9    -0.561824026057E+02   -0.82320E-04   -0.12968E-04 11136   0.613E-02    0.636E-02
DAV:  10    -0.561824178970E+02   -0.15291E-04   -0.24339E-05  7408   0.303E-02    0.278E-02
DAV:  11    -0.561824241504E+02   -0.62534E-05   -0.13118E-05  5072   0.198E-02
   3 F= -.56182424E+02 E0= -.56179260E+02  d E =-.243789E+00  mag=     4.3606
 curvature:  -0.89 expect dE=-0.290E+00 dE for cont linesearch -0.131E-02
 trial: gam= 1.24524 g(F)=  0.234E+00 g(S)=  0.933E-01 ort =-0.203E-01 (trialstep = 0.447E+00)
 search vector abs. value=  0.708E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.560785494309E+02    0.10387E+00   -0.13502E+01 13040   0.531E+01    0.381E+00
DAV:   2    -0.563321892188E+02   -0.25364E+00   -0.30128E+00 10096   0.103E+01    0.216E+00
DAV:   3    -0.563255805565E+02    0.66087E-02   -0.39879E-01 11576   0.580E+00    0.199E+00
DAV:   4    -0.562937165943E+02    0.31864E-01   -0.88571E-02 11168   0.270E+00    0.655E-01
DAV:   5    -0.562912361193E+02    0.24805E-02   -0.14853E-02 12448   0.626E-01    0.426E-01
DAV:   6    -0.562915343404E+02   -0.29822E-03   -0.22758E-03 12688   0.302E-01    0.310E-01
DAV:   7    -0.562919502606E+02   -0.41592E-03   -0.64261E-04 13312   0.182E-01    0.266E-01
DAV:   8    -0.562926062256E+02   -0.65596E-03   -0.10411E-03 12696   0.234E-01    0.236E-01
DAV:   9    -0.562931512718E+02   -0.54505E-03   -0.10959E-03 12648   0.227E-01    0.199E-01
DAV:  10    -0.562932864638E+02   -0.13519E-03   -0.29142E-03 12120   0.403E-01    0.115E-01
DAV:  11    -0.562936165975E+02   -0.33013E-03   -0.72490E-04 10920   0.137E-01    0.624E-02
DAV:  12    -0.562936424719E+02   -0.25874E-04   -0.27302E-04 11200   0.130E-01    0.368E-02
DAV:  13    -0.562936634183E+02   -0.20946E-04   -0.72920E-05  9840   0.748E-02    0.144E-02
DAV:  14    -0.562936690913E+02   -0.56730E-05   -0.50933E-06  4928   0.199E-02
   4 F= -.56293669E+02 E0= -.56290505E+02  d E =-.111245E+00  mag=     4.9591
 trial-energy change:   -0.111245  1 .order   -0.109041   -0.134822   -0.083261
 step:   0.9198(harm=  1.1692)  dis= 0.04753  next Energy=   -56.340282 (dE=-0.158E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.561023978092E+02    0.19127E+00   -0.15063E+01 13048   0.562E+01    0.423E+00
DAV:   2    -0.563863195725E+02   -0.28392E+00   -0.33735E+00 10144   0.111E+01    0.233E+00
DAV:   3    -0.563743226303E+02    0.11997E-01   -0.44599E-01 11544   0.628E+00    0.201E+00
DAV:   4    -0.563406889805E+02    0.33634E-01   -0.92688E-02 11200   0.279E+00    0.699E-01
DAV:   5    -0.563370254304E+02    0.36636E-02   -0.15279E-02 12408   0.634E-01    0.389E-01
DAV:   6    -0.563363383844E+02    0.68705E-03   -0.23699E-03 12464   0.320E-01    0.176E-01
DAV:   7    -0.563363162893E+02    0.22095E-04   -0.43106E-04 12168   0.145E-01    0.968E-02
DAV:   8    -0.563363318760E+02   -0.15587E-04   -0.13195E-04 11896   0.602E-02    0.460E-02
DAV:   9    -0.563363414963E+02   -0.96204E-05   -0.19899E-05  7248   0.316E-02
   5 F= -.56336341E+02 E0= -.56334186E+02  d E =-.153917E+00  mag=     5.0294
 curvature:  -1.21 expect dE=-0.338E+00 dE for cont linesearch -0.282E-03
 trial: gam= 0.30634 g(F)=  0.939E-01 g(S)=  0.186E+00 ort =-0.129E-01 (trialstep = 0.542E+00)
 search vector abs. value=  0.338E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.568407976901E+02   -0.50447E+00   -0.10724E+01 11352   0.338E+01    0.699E+00
DAV:   2    -0.577782020276E+02   -0.93740E+00   -0.77971E+00 11784   0.269E+01    0.117E+01
DAV:   3    -0.564324176065E+02    0.13458E+01   -0.44094E+00 11336   0.157E+01    0.213E+00
DAV:   4    -0.564418699481E+02   -0.94523E-02   -0.29865E-01  9840   0.239E+00    0.124E+00
DAV:   5    -0.564355121407E+02    0.63578E-02   -0.27868E-02 12064   0.117E+00    0.604E-01
DAV:   6    -0.564359170625E+02   -0.40492E-03   -0.38943E-03 11992   0.347E-01    0.432E-01
DAV:   7    -0.564365229090E+02   -0.60585E-03   -0.15439E-03 12688   0.233E-01    0.331E-01
DAV:   8    -0.564370801823E+02   -0.55727E-03   -0.10558E-03 12016   0.181E-01    0.205E-01
DAV:   9    -0.564372107545E+02   -0.13057E-03   -0.65792E-04 11744   0.148E-01    0.648E-02
DAV:  10    -0.564372527180E+02   -0.41963E-04   -0.19970E-04 11192   0.906E-02    0.308E-02
DAV:  11    -0.564372621220E+02   -0.94040E-05   -0.17468E-05  6352   0.321E-02
   6 F= -.56437262E+02 E0= -.56433273E+02  d E =-.100921E+00  mag=     5.6092
 trial-energy change:   -0.100921  1 .order   -0.109050   -0.149322   -0.068779
 step:   1.0042(harm=  1.0042)  dis= 0.03292  next Energy=   -56.474759 (dE=-0.138E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.567403867327E+02   -0.30313E+00   -0.76861E+00 11472   0.286E+01    0.580E+00
DAV:   2    -0.572369044375E+02   -0.49652E+00   -0.47471E+00 11592   0.211E+01    0.893E+00
DAV:   3    -0.564840215340E+02    0.75288E+00   -0.23608E+00 11264   0.124E+01    0.223E+00
DAV:   4    -0.564975339454E+02   -0.13512E-01   -0.19967E-01  9808   0.184E+00    0.206E+00
DAV:   5    -0.565088066810E+02   -0.11273E-01   -0.22414E-02 12144   0.880E-01    0.211E+00
DAV:   6    -0.565117582552E+02   -0.29516E-02   -0.19665E-03 12640   0.293E-01    0.202E+00
DAV:   7    -0.565482043651E+02   -0.36446E-01   -0.68905E-02 11776   0.198E+00    0.134E+00
DAV:   8    -0.565468558654E+02    0.13485E-02   -0.51225E-02 11840   0.116E+00    0.751E-01
DAV:   9    -0.565483335365E+02   -0.14777E-02   -0.21471E-02 10912   0.124E+00    0.510E-01
DAV:  10    -0.565486288709E+02   -0.29533E-03   -0.89830E-03 11352   0.873E-01    0.494E-01
DAV:  11    -0.565511234209E+02   -0.24945E-02   -0.21021E-03 11432   0.476E-01    0.105E-01
DAV:  12    -0.565512467077E+02   -0.12329E-03   -0.29434E-04 11416   0.865E-02    0.768E-02
DAV:  13    -0.565512704917E+02   -0.23784E-04   -0.36643E-05  9608   0.347E-02    0.448E-02
DAV:  14    -0.565512709806E+02   -0.48891E-06   -0.59610E-06  5072   0.144E-02
   7 F= -.56551271E+02 E0= -.56546769E+02  d E =-.214929E+00  mag=     8.0051
 curvature:  -0.62 expect dE=-0.350E+00 dE for cont linesearch -0.166E+00
 ZBRENT: increasing intervall
 opt :   1.9294  next Energy=   -56.991628 (dE=-0.655E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.575235940687E+02   -0.97232E+00   -0.29376E+01 11528   0.573E+01    0.104E+01
DAV:   2    -0.575452827678E+02   -0.21689E-01   -0.10117E+01 11720   0.351E+01    0.131E+01
DAV:   3    -0.567808179235E+02    0.76446E+00   -0.26724E+00 11192   0.144E+01    0.325E+00
DAV:   4    -0.567547928411E+02    0.26025E-01   -0.46615E-01 10272   0.293E+00    0.195E+00
DAV:   5    -0.567312602601E+02    0.23533E-01   -0.12735E-01 11368   0.266E+00    0.764E-01
DAV:   6    -0.567308871565E+02    0.37310E-03   -0.88212E-03 11672   0.467E-01    0.422E-01
DAV:   7    -0.567306348814E+02    0.25228E-03   -0.14484E-03 12400   0.233E-01    0.246E-01
DAV:   8    -0.567304853952E+02    0.14949E-03   -0.53246E-04 12432   0.159E-01    0.782E-02
DAV:   9    -0.567304956081E+02   -0.10213E-04   -0.74790E-05 11384   0.554E-02    0.394E-02
DAV:  10    -0.567304972397E+02   -0.16317E-05   -0.84055E-06  5640   0.181E-02
   8 F= -.56730497E+02 E0= -.56725835E+02  d E =-.394156E+00  mag=     8.5597
 curvature:  -1.64 expect dE=-0.862E+00 dE for cont linesearch -0.869E-02
 trial: gam= 1.76956 g(F)=  0.467E+00 g(S)=  0.587E-01 ort = 0.424E-01 (trialstep = 0.160E+00)
 search vector abs. value=  0.173E+01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.569079616735E+02   -0.17747E+00   -0.38668E+00 11024   0.180E+01    0.336E+00
DAV:   2    -0.568729413722E+02    0.35020E-01   -0.96449E-01 11424   0.105E+01    0.392E+00
DAV:   3    -0.568183169261E+02    0.54624E-01   -0.16538E-01 10904   0.439E+00    0.881E-01
DAV:   4    -0.568124604061E+02    0.58565E-02   -0.36986E-02 11664   0.941E-01    0.556E-01
DAV:   5    -0.568100748725E+02    0.23855E-02   -0.16357E-02 11192   0.105E+00    0.308E-01
DAV:   6    -0.568098242106E+02    0.25066E-03   -0.94332E-04 11144   0.260E-01    0.146E-01
DAV:   7    -0.568097427624E+02    0.81448E-04   -0.25354E-04 12312   0.738E-02    0.741E-02
DAV:   8    -0.568097355076E+02    0.72548E-05   -0.33443E-05 10416   0.390E-02
   9 F= -.56809736E+02 E0= -.56804880E+02  d E =-.792383E-01  mag=     8.5601
 trial-energy change:   -0.079238  1 .order   -0.079292   -0.095949   -0.062635
 step:   0.4600(harm=  0.4600)  dis= 0.03187  next Energy=   -56.868671 (dE=-0.138E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.572294655761E+02   -0.41972E+00   -0.13582E+01 10944   0.338E+01    0.689E+00
DAV:   2    -0.570322488263E+02    0.19722E+00   -0.29850E+00 11224   0.182E+01    0.649E+00
DAV:   3    -0.569508130588E+02    0.81436E-01   -0.38913E-01 10664   0.609E+00    0.168E+00
DAV:   4    -0.569279640403E+02    0.22849E-01   -0.14351E-01 11920   0.191E+00    0.113E+00
DAV:   5    -0.569234547439E+02    0.45093E-02   -0.63906E-02 11512   0.184E+00    0.585E-01
DAV:   6    -0.569234377066E+02    0.17037E-04   -0.31215E-03 11440   0.380E-01    0.295E-01
DAV:   7    -0.569233631764E+02    0.74530E-04   -0.66123E-04 12432   0.120E-01    0.161E-01
DAV:   8    -0.569233399927E+02    0.23184E-04   -0.20488E-04 12728   0.959E-02    0.449E-02
DAV:   9    -0.569233434624E+02   -0.34698E-05   -0.22737E-05  8600   0.347E-02
  10 F= -.56923343E+02 E0= -.56921953E+02  d E =-.192846E+00  mag=     9.4979
 curvature:  -0.66 expect dE=-0.415E+00 dE for cont linesearch -0.601E-01
 ZBRENT: increasing intervall
 opt :   1.0606  next Energy=   -57.163553 (dE=-0.433E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.580084036478E+02   -0.10851E+01   -0.53136E+01 10744   0.670E+01    0.112E+01
DAV:   2    -0.572899562034E+02    0.71845E+00   -0.10512E+01 11320   0.327E+01    0.112E+01
DAV:   3    -0.571323846791E+02    0.15757E+00   -0.11080E+00 10736   0.841E+00    0.304E+00
DAV:   4    -0.570201594452E+02    0.11223E+00   -0.41766E-01 12680   0.356E+00    0.170E+00
DAV:   5    -0.569980595141E+02    0.22100E-01   -0.18643E-01 11552   0.265E+00    0.109E+00
DAV:   6    -0.569971136370E+02    0.94588E-03   -0.92184E-03 11296   0.559E-01    0.527E-01
DAV:   7    -0.569963725994E+02    0.74104E-03   -0.16889E-03 12496   0.209E-01    0.275E-01
DAV:   8    -0.569962487273E+02    0.12387E-03   -0.54870E-04 13032   0.128E-01    0.102E-01
DAV:   9    -0.569962764483E+02   -0.27721E-04   -0.12037E-04 11248   0.734E-02    0.362E-02
DAV:  10    -0.569962857790E+02   -0.93307E-05   -0.16708E-05  8112   0.216E-02
  11 F= -.56996286E+02 E0= -.56995702E+02  d E =-.265789E+00  mag=     9.9824
 curvature:  -2.66 expect dE=-0.243E+01 dE for cont linesearch -0.139E-01
 trial: gam= 0.88170 g(F)=  0.566E+00 g(S)=  0.347E+00 ort =-0.954E-01 (trialstep = 0.282E+00)
 search vector abs. value=  0.209E+01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.571210827710E+02   -0.12481E+00   -0.90700E+00 10792   0.194E+01    0.280E+00
DAV:   2    -0.571850596766E+02   -0.63977E-01   -0.87678E-01 11656   0.522E+00    0.108E+00
DAV:   3    -0.571786556255E+02    0.64041E-02   -0.37216E-02 12968   0.137E+00    0.761E-01
DAV:   4    -0.571765042417E+02    0.21514E-02   -0.47247E-03 12176   0.332E-01    0.402E-01
DAV:   5    -0.571749602539E+02    0.15440E-02   -0.29890E-03 12104   0.284E-01    0.144E-01
DAV:   6    -0.571748661896E+02    0.94064E-04   -0.77283E-04 11968   0.174E-01    0.944E-02
DAV:   7    -0.571748597404E+02    0.64492E-05   -0.12227E-04 12216   0.703E-02    0.535E-02
DAV:   8    -0.571748615680E+02   -0.18276E-05   -0.18430E-05  7536   0.250E-02
  12 F= -.57174862E+02 E0= -.57174856E+02  d E =-.178576E+00  mag=     9.9999
 trial-energy change:   -0.178576  1 .order   -0.176626   -0.233500   -0.119751
 step:   0.5300(harm=  0.5781)  dis= 0.06676  next Energy=   -57.229011 (dE=-0.233E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.571891462621E+02   -0.14287E-01   -0.71400E+00 10896   0.172E+01    0.253E+00
DAV:   2    -0.572383440023E+02   -0.49198E-01   -0.69161E-01 11760   0.466E+00    0.100E+00
DAV:   3    -0.572332466594E+02    0.50973E-02   -0.30944E-02 12752   0.125E+00    0.718E-01
DAV:   4    -0.572315867163E+02    0.16599E-02   -0.39607E-03 12176   0.296E-01    0.383E-01
DAV:   5    -0.572303737933E+02    0.12129E-02   -0.22868E-03 12064   0.252E-01    0.137E-01
DAV:   6    -0.572302993488E+02    0.74445E-04   -0.62230E-04 11888   0.155E-01    0.851E-02
DAV:   7    -0.572302961066E+02    0.32422E-05   -0.95285E-05 11896   0.610E-02
  13 F= -.57230296E+02 E0= -.57230296E+02  d E =-.234010E+00  mag=    10.0000
 curvature:  -0.71 expect dE=-0.193E+00 dE for cont linesearch -0.164E-04
 trial: gam=-0.06908 g(F)=  0.113E+00 g(S)=  0.159E+00 ort = 0.696E-02 (trialstep = 0.331E+00)
 search vector abs. value=  0.281E+00
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.573917355544E+02   -0.16144E+00   -0.29460E+00 10664   0.148E+01    0.290E+00
DAV:   2    -0.573145323338E+02    0.77203E-01   -0.50516E-01 10808   0.675E+00    0.253E+00
DAV:   3    -0.573136180148E+02    0.91432E-03   -0.42000E-02 11640   0.144E+00    0.717E-01
DAV:   4    -0.573075571695E+02    0.60608E-02   -0.15466E-02 12360   0.601E-01    0.387E-01
DAV:   5    -0.573061689606E+02    0.13882E-02   -0.53333E-03 11544   0.517E-01    0.266E-01
DAV:   6    -0.573060128667E+02    0.15609E-03   -0.51902E-04 11584   0.144E-01    0.130E-01
DAV:   7    -0.573059777730E+02    0.35094E-04   -0.14313E-04 12608   0.576E-02    0.542E-02
DAV:   8    -0.573059790509E+02   -0.12778E-05   -0.21594E-05  8984   0.313E-02
  14 F= -.57305979E+02 E0= -.57305978E+02  d E =-.756829E-01  mag=    10.0000
 trial-energy change:   -0.075683  1 .order   -0.075561   -0.089948   -0.061174
 step:   1.0357(harm=  1.0357)  dis= 0.02498  next Energy=   -57.370887 (dE=-0.141E+00)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.577713778544E+02   -0.46540E+00   -0.13529E+01 10744   0.315E+01    0.628E+00
DAV:   2    -0.574101660624E+02    0.36121E+00   -0.23380E+00 10896   0.139E+01    0.526E+00
DAV:   3    -0.574024370685E+02    0.77290E-02   -0.19270E-01 11608   0.321E+00    0.155E+00
DAV:   4    -0.573763284246E+02    0.26109E-01   -0.73719E-02 12176   0.118E+00    0.848E-01
DAV:   5    -0.573699693977E+02    0.63590E-02   -0.18479E-02 11584   0.100E+00    0.560E-01
DAV:   6    -0.573690745419E+02    0.89486E-03   -0.23936E-03 11968   0.296E-01    0.280E-01
DAV:   7    -0.573688904472E+02    0.18409E-03   -0.60273E-04 12840   0.118E-01    0.114E-01
DAV:   8    -0.573688908704E+02   -0.42320E-06   -0.10887E-04 11792   0.682E-02    0.470E-02
DAV:   9    -0.573689056730E+02   -0.14803E-04   -0.33695E-05  9600   0.373E-02    0.187E-02
DAV:  10    -0.573689110717E+02   -0.53987E-05   -0.52431E-06  6944   0.132E-02
  15 F= -.57368911E+02 E0= -.57368727E+02  d E =-.138615E+00  mag=     9.9957
 curvature:  -0.54 expect dE=-0.390E-01 dE for cont linesearch -0.167E-03
 trial: gam= 0.31839 g(F)=  0.124E-01 g(S)=  0.604E-01 ort =-0.934E-02 (trialstep = 0.472E+00)
 search vector abs. value=  0.953E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.573930040539E+02   -0.24098E-01   -0.17997E+00 12456   0.152E+01    0.172E+00
DAV:   2    -0.573999151190E+02   -0.69111E-02   -0.37324E-01 10904   0.437E+00    0.986E-01
DAV:   3    -0.573974211573E+02    0.24940E-02   -0.22456E-02 11984   0.993E-01    0.537E-01
DAV:   4    -0.573947220516E+02    0.26991E-02   -0.44758E-03 12560   0.361E-01    0.258E-01
DAV:   5    -0.573940585351E+02    0.66352E-03   -0.11360E-03 12552   0.208E-01    0.120E-01
DAV:   6    -0.573939940906E+02    0.64445E-04   -0.21271E-04 11600   0.934E-02    0.582E-02
DAV:   7    -0.573939840925E+02    0.99981E-05   -0.35357E-05 10672   0.274E-02
  16 F= -.57393984E+02 E0= -.57393889E+02  d E =-.250730E-01  mag=     9.9980
 trial-energy change:   -0.025073  1 .order   -0.025228   -0.032955   -0.017500
 step:   1.0932(harm=  1.0069)  dis= 0.01406  next Energy=   -57.405139 (dE=-0.362E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574001909289E+02   -0.61968E-02   -0.30945E+00 12432   0.200E+01    0.224E+00
DAV:   2    -0.574134322360E+02   -0.13241E-01   -0.64536E-01 10872   0.571E+00    0.128E+00
DAV:   3    -0.574090895029E+02    0.43427E-02   -0.38439E-02 12024   0.129E+00    0.700E-01
DAV:   4    -0.574044511008E+02    0.46384E-02   -0.75801E-03 12528   0.473E-01    0.339E-01
DAV:   5    -0.574033209074E+02    0.11302E-02   -0.19950E-03 12504   0.280E-01    0.156E-01
DAV:   6    -0.574032170984E+02    0.10381E-03   -0.36501E-04 11584   0.122E-01    0.759E-02
DAV:   7    -0.574032024272E+02    0.14671E-04   -0.63505E-05 11592   0.365E-02    0.421E-02
DAV:   8    -0.574032037672E+02   -0.13400E-05   -0.10439E-05  6768   0.171E-02
  17 F= -.57403204E+02 E0= -.57403165E+02  d E =-.342927E-01  mag=     9.9993
 curvature:  -0.67 expect dE=-0.194E-01 dE for cont linesearch -0.295E-03
 ZBRENT: interpolating
 opt :   1.0007  next Energy=   -57.403503 (dE=-0.346E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574034311766E+02   -0.22875E-03   -0.67990E-02 12648   0.297E+00    0.334E-01
DAV:   2    -0.574037366906E+02   -0.30551E-03   -0.14055E-02 10816   0.833E-01    0.185E-01
DAV:   3    -0.574036381876E+02    0.98503E-04   -0.82767E-04 12152   0.184E-01    0.100E-01
DAV:   4    -0.574035409696E+02    0.97218E-04   -0.15604E-04 12552   0.652E-02    0.495E-02
DAV:   5    -0.574035199644E+02    0.21005E-04   -0.37917E-05 11360   0.359E-02    0.221E-02
DAV:   6    -0.574035190791E+02    0.88534E-06   -0.57419E-06  5952   0.168E-02
  18 F= -.57403519E+02 E0= -.57403475E+02  d E =-.346080E-01  mag=     9.9992
 curvature:  -0.68 expect dE=-0.170E-01 dE for cont linesearch -0.269E-05
 trial: gam= 0.28572 g(F)=  0.225E-01 g(S)=  0.259E-02 ort =-0.615E-03 (trialstep = 0.578E+00)
 search vector abs. value=  0.325E-01
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574043012094E+02   -0.78124E-03   -0.81966E-01 12616   0.111E+01    0.940E-01
DAV:   2    -0.574141972843E+02   -0.98961E-02   -0.15679E-01 10304   0.249E+00    0.448E-01
DAV:   3    -0.574137793008E+02    0.41798E-03   -0.70953E-03 12728   0.519E-01    0.205E-01
DAV:   4    -0.574133005386E+02    0.47876E-03   -0.14204E-03 12208   0.197E-01    0.131E-01
DAV:   5    -0.574132258684E+02    0.74670E-04   -0.26562E-04 12016   0.982E-02    0.730E-02
DAV:   6    -0.574132142410E+02    0.11627E-04   -0.22185E-05  8464   0.321E-02    0.404E-02
DAV:   7    -0.574132093620E+02    0.48789E-05   -0.10435E-05  7032   0.181E-02
  19 F= -.57413209E+02 E0= -.57413198E+02  d E =-.969028E-02  mag=     9.9998
 trial-energy change:   -0.009690  1 .order   -0.009725   -0.014397   -0.005052
 step:   0.8904(harm=  0.8904)  dis= 0.01352  next Energy=   -57.414610 (dE=-0.111E-01)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574119746414E+02    0.12396E-02   -0.23899E-01 12552   0.598E+00    0.506E-01
DAV:   2    -0.574148702736E+02   -0.28956E-02   -0.45641E-02 10440   0.134E+00    0.238E-01
DAV:   3    -0.574147476894E+02    0.12258E-03   -0.20649E-03 12712   0.280E-01    0.110E-01
DAV:   4    -0.574146132176E+02    0.13447E-03   -0.40586E-04 12184   0.105E-01    0.715E-02
DAV:   5    -0.574145905718E+02    0.22646E-04   -0.75497E-05 11536   0.526E-02    0.403E-02
DAV:   6    -0.574145862153E+02    0.43565E-05   -0.60089E-06  6896   0.174E-02
  20 F= -.57414586E+02 E0= -.57414581E+02  d E =-.110671E-01  mag=     9.9999
 curvature:  -0.58 expect dE=-0.388E-02 dE for cont linesearch -0.616E-06
 trial: gam= 0.26632 g(F)=  0.573E-02 g(S)=  0.952E-03 ort = 0.186E-03 (trialstep = 0.640E+00)
 search vector abs. value=  0.909E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574135298455E+02    0.10607E-02   -0.28949E-01 12752   0.681E+00    0.549E-01
DAV:   2    -0.574184076690E+02   -0.48778E-02   -0.59637E-02  9936   0.146E+00    0.285E-01
DAV:   3    -0.574182891347E+02    0.11853E-03   -0.22990E-03 12864   0.294E-01    0.140E-01
DAV:   4    -0.574181068802E+02    0.18225E-03   -0.35286E-04 12368   0.102E-01    0.903E-02
DAV:   5    -0.574180460452E+02    0.60835E-04   -0.11250E-04 11880   0.643E-02    0.438E-02
DAV:   6    -0.574180393042E+02    0.67409E-05   -0.15652E-05  7416   0.292E-02
  21 F= -.57418039E+02 E0= -.57418038E+02  d E =-.345309E-02  mag=    10.0000
 trial-energy change:   -0.003453  1 .order   -0.003496   -0.004313   -0.002680
 step:   1.6911(harm=  1.6911)  dis= 0.01094  next Energy=   -57.420281 (dE=-0.569E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574078861690E+02    0.10160E-01   -0.77816E-01 12760   0.112E+01    0.898E-01
DAV:   2    -0.574211083726E+02   -0.13222E-01   -0.16117E-01  9944   0.241E+00    0.471E-01
DAV:   3    -0.574207912928E+02    0.31708E-03   -0.62111E-03 12912   0.484E-01    0.228E-01
DAV:   4    -0.574202984777E+02    0.49282E-03   -0.94671E-04 12264   0.168E-01    0.147E-01
DAV:   5    -0.574201376064E+02    0.16087E-03   -0.30808E-04 12464   0.106E-01    0.715E-02
DAV:   6    -0.574201220640E+02    0.15542E-04   -0.46881E-05 10512   0.478E-02    0.303E-02
DAV:   7    -0.574201184793E+02    0.35847E-05   -0.95658E-06  6720   0.204E-02
  22 F= -.57420118E+02 E0= -.57420118E+02  d E =-.553226E-02  mag=    10.0000
 curvature:  -1.14 expect dE=-0.100E-02 dE for cont linesearch -0.682E-06
 trial: gam= 0.15137 g(F)=  0.477E-03 g(S)=  0.403E-03 ort =-0.737E-04 (trialstep = 0.851E+00)
 search vector abs. value=  0.107E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574195140152E+02    0.60805E-03   -0.81228E-02 12856   0.388E+00    0.367E-01
DAV:   2    -0.574206989499E+02   -0.11849E-02   -0.19647E-02 10096   0.910E-01    0.179E-01
DAV:   3    -0.574206767524E+02    0.22197E-04   -0.98301E-04 12264   0.203E-01    0.104E-01
DAV:   4    -0.574206056904E+02    0.71062E-04   -0.12326E-04 11880   0.586E-02    0.546E-02
DAV:   5    -0.574205728862E+02    0.32804E-04   -0.61792E-05 11336   0.507E-02    0.208E-02
DAV:   6    -0.574205742980E+02   -0.14119E-05   -0.10459E-05  6072   0.220E-02
  23 F= -.57420574E+02 E0= -.57420574E+02  d E =-.455819E-03  mag=    10.0000
 trial-energy change:   -0.000456  1 .order   -0.000470   -0.000738   -0.000202
 step:   1.1717(harm=  1.1717)  dis= 0.00267  next Energy=   -57.420627 (dE=-0.509E-03)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574204560083E+02    0.11688E-03   -0.11565E-02 12912   0.147E+00    0.142E-01
DAV:   2    -0.574206241758E+02   -0.16817E-03   -0.27866E-03 10216   0.345E-01    0.672E-02
DAV:   3    -0.574206208043E+02    0.33715E-05   -0.14160E-04 11896   0.777E-02    0.392E-02
DAV:   4    -0.574206106192E+02    0.10185E-04   -0.16096E-05  7120   0.230E-02    0.208E-02
DAV:   5    -0.574206064276E+02    0.41916E-05   -0.12164E-05  6008   0.212E-02    0.813E-03
DAV:   6    -0.574206071710E+02   -0.74345E-06   -0.36750E-06  5536   0.121E-02
  24 F= -.57420607E+02 E0= -.57420607E+02  d E =-.488692E-03  mag=    10.0000
 curvature:  -0.72 expect dE=-0.638E-03 dE for cont linesearch -0.103E-06
 trial: gam= 1.00764 g(F)=  0.764E-03 g(S)=  0.124E-03 ort =-0.124E-04 (trialstep = 0.501E+00)
 search vector abs. value=  0.194E-02
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574200641576E+02    0.54227E-03   -0.47319E-02 12872   0.305E+00    0.205E-01
DAV:   2    -0.574209965501E+02   -0.93239E-03   -0.10599E-02 10016   0.593E-01    0.989E-02
DAV:   3    -0.574210266124E+02   -0.30062E-04   -0.45264E-04 12496   0.129E-01    0.523E-02
DAV:   4    -0.574210055137E+02    0.21099E-04   -0.38123E-05  9816   0.364E-02    0.329E-02
DAV:   5    -0.574209965171E+02    0.89966E-05   -0.22995E-05  7712   0.310E-02    0.134E-02
DAV:   6    -0.574209972433E+02   -0.72621E-06   -0.50729E-06  5808   0.140E-02
  25 F= -.57420997E+02 E0= -.57420997E+02  d E =-.390072E-03  mag=    10.0000
 ZBRENT: can't locate minimum, use default step
 trial-energy change:   -0.000390  1 .order   -0.000403   -0.000439   -0.000368
 step:   2.0046(harm=  3.1203)  dis= 0.00971  next Energy=   -57.421973 (dE=-0.137E-02)
 bond charge predicted
       N       E                     dE             d eps       ncg     rms          rms(c)
DAV:   1    -0.574132506824E+02    0.77458E-02   -0.42546E-01 12864   0.915E+00    0.616E-01
DAV:   2    -0.574216525166E+02   -0.84018E-02   -0.95679E-02  9984   0.178E+00    0.300E-01
DAV:   3    -0.574219305414E+02   -0.27802E-03   -0.41036E-03 12408   0.388E-01    0.157E-01
DAV:   4    -0.574217438709E+02    0.18667E-03   -0.36858E-04 12376   0.109E-01    0.987E-02
DAV:   5    -0.574216641958E+02    0.79675E-04   -0.17250E-04 12840   0.872E-02    0.418E-02
DAV:   6    -0.574216641811E+02    0.14713E-07   -0.23043E-05  7800   0.323E-02
  26 F= -.57421664E+02 E0= -.57421664E+02  d E =-.105701E-02  mag=    10.0000
 curvature:  -2.84 expect dE=-0.914E-03 dE for cont linesearch -0.900E-04
 trial: gam= 0.11854 g(F)=  0.934E-04 g(S)=  0.229E-03 ort = 0.248E-03 (trialstep = 0.802E+00)
 search vector abs. value=  0.408E-03
 reached required accuracy - stopping structural energy minimisation
 writing wavefunctions
(base) [simple@localhost demo]$ 

输出：
CONTCAR

Mn2 P2 S6                               
   1.00000000000000     
     6.0827227696173285    0.0212815857499437   -0.0056221299219908
    -3.0339694365042074   -5.2721559732074388   -0.0094182185415105
    -1.9949521938237049   -0.0006400912766483   -7.4863799732853469
   Mn   P    S 
     2     2     6
Direct
  0.6668935146780786  0.3331922447200529  0.9999006726819811
  0.3331064853219215  0.6668077552799545  0.0000993273180187
  0.0485962781695099  0.0001421794918557  0.1473960052944839
  0.9514037218304900 -0.0001421794918557  0.8526039947055163
  0.7464224937977648  0.0003876166354502  0.2168035341459479
  0.2535775062022353 -0.0003876166354501  0.7831964658540519
  0.3966771333578046  0.3257720071261821  0.2158688155112851
  0.0714813738174760  0.6752115160495574  0.2167842490815432
  0.9285186261825239  0.3247884839504425  0.7832157509184569
  0.6033228666421954  0.6742279928738180  0.7841311844887149
 
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00
  0.00000000E+00  0.00000000E+00  0.00000000E+00

CHGCAR仅部分文件

unknown system                          
   1.00000000000000     
     6.082723    0.021282   -0.005622
    -3.033969   -5.272156   -0.009418
    -1.994952   -0.000640   -7.486380
   Mn   P    S 
     2     2     6
Direct
  0.666894  0.333192  0.999901
  0.333106  0.666808  0.000099
  0.048596  0.000142  0.147396
  0.951404 -0.000142  0.852604
  0.746422  0.000388  0.216804
  0.253578 -0.000388  0.783196
  0.396677  0.325772  0.215869
  0.071481  0.675212  0.216784
  0.928519  0.324788  0.783216
  0.603323  0.674228  0.784131
 
   60   60   72
 0.20287756323E+03 0.19855182896E+03 0.18625028501E+03 0.16779635279E+03 0.14565044213E+03
 0.12232127731E+03 0.99910841486E+02 0.79885178810E+02 0.63046947808E+02 0.49634720789E+02
 0.39478766548E+02 0.32165053511E+02 0.27177016444E+02 0.23997885036E+02 0.22168843227E+02
 0.21309628258E+02 0.21115607722E+02 0.21346020883E+02 0.21811884907E+02 0.22364890393E+02
 0.22887476755E+02 0.23288154030E+02 0.23505949249E+02 0.23519813775E+02 0.23351758138E+02
 0.23056469097E+02 0.22702039786E+02 0.22353104324E+02 0.22062866145E+02 0.21871415839E+02
 0.21804573678E+02 0.21871415839E+02 0.22062866145E+02 0.22353104324E+02 0.22702039786E+02
 0.23056469097E+02 0.23351758138E+02 0.23519813775E+02 0.23505949249E+02 0.23288154030E+02
 0.22887476755E+02 0.22364890393E+02 0.21811884907E+02 0.21346020883E+02 0.21115607722E+02
 0.21309628258E+02 0.22168843227E+02 0.23997885036E+02 0.27177016444E+02 0.32165053511E+02
 0.39478766548E+02 0.49634720789E+02 0.63046947808E+02 0.79885178810E+02 0.99910841486E+02
 0.12232127731E+03 0.14565044213E+03 0.16779635279E+03 0.18625028501E+03 0.19855182896E+03
 0.19855187114E+03 0.19856840590E+03 0.19027313184E+03 0.17493162045E+03 0.15470849599E+03
 0.13210244427E+03 0.10941699670E+03 0.88421403320E+02 0.70229760525E+02 0.55342733013E+02
 0.43778218770E+02 0.35233285309E+02 0.29237945300E+02 0.25275862776E+02 0.22862167513E+02