[Wien] how to extact lattice parameters from optimised lattice parameters

Fri Nov 17 06:35:03 CET 2017

Dear All,
Could you please suggest me what are the optimised lattice parameter (a,b,c and gamma)  from below output and how to plot the E vs V curve (monoclinic ZrO2)?:-------
original cell parameters are: 
MODE OF CALC=RELA unit=bohr                                                    
 10.239436  9.890164  9.955946 90.000000 90.000000100.054845---------
4-D fit:

ZrO2.ene and ZrO2.latparam generated
 Enter dimension of fit (number of variable lattice parameters, 1-6):
           4  fitcase          15  parameter
 lowest data point:  -29999.6881764200        10.2394400000000     
   9.89016000000000        9.85639000000000        1.57100000000000     
          15  -29999.6878377200       -29999.6877191800     
  -29999.6858464200       -29999.6863159000       -29999.6872021600     
  -29999.6875578600       -29999.6870185300       -29999.6872224900     
  -29999.6842453600       -29999.6880479800       -29999.6839284600     
  -29999.6881764200       -29999.6837845700       -29999.6878214800     
  -29999.6879089900     

     I     INITIAL X(I)        D(I)

     1    -0.299997D+05     0.100D+01
     2     0.100000D+00     0.600D+00
     3     0.102394D+02     0.600D+00
     4     0.100000D+00     0.600D+00
     5     0.989016D+01     0.600D+00
     6     0.100000D+00     0.600D+00
     7     0.100000D+00     0.600D+00
     8     0.985639D+01     0.600D+00
     9     0.100000D+00     0.600D+00
    10     0.100000D+00     0.600D+00
    11     0.100000D+00     0.100D+01
    12     0.157100D+01     0.600D+00
    13     0.100000D+00     0.100D+01
    14     0.100000D+00     0.100D+01
    15     0.100000D+00     0.100D+01

    IT   NF      F       RELDF   PRELDF   RELDX  MODEL  STPPAR  D*STEP  NPRELDF

     0    1 0.575D-05
     1    2 0.195D-05 0.66D+00 0.83D+00 0.4D-06    G  -0.1D-08 0.5D-01 0.96D+00
     2    3 0.102D-05 0.48D+00 0.51D+00 0.4D-06    G  -0.1D-08 0.3D-01 0.10D+01
     3    4 0.953D-06 0.64D-01 0.66D-01 0.3D-07    G  -0.1D-08 0.8D-02 0.10D+01
     4    8 0.951D-06 0.18D-02 0.18D-02 0.1D-07    G   0.1D-11 0.2D-02 0.10D+01
     5   10 0.951D-06 0.11D-04 0.11D-04 0.2D-08    G   0.2D-10 0.2D-03 0.10D+01
     6   11 0.951D-06 0.37D-07 0.38D-07 0.8D-09    G  -0.2D-10 0.7D-04 0.10D+01
     7   13 0.951D-06 0.89D-09 0.95D-09 0.1D-09   G-S -0.5D-06 0.9D-05 0.00D+00
     8  200 0.951D-06-0.17D+00 0.55D-03 0.1D-07    G   0.1D-02 0.9D-03-0.18D-08

 ***** FUNCTION EVALUATION LIMIT *****

 FUNCTION     0.951373D-06   RELDX        0.120D-07
 FUNC. EVALS     200         GRAD. EVALS     120
 PRELDF       0.545D-03      NPRELDF     -0.183D-08

     I      FINAL X(I)        D(I)          G(I)

     1   -0.299997D+05     0.100D+01     0.371D-08
     2    0.580527D-01     0.212D-01     0.132D-10
     3    0.102195D+02     0.304D-01    -0.859D-10
     4    0.609081D-01     0.458D-01     0.797D-10
     5    0.977520D+01     0.316D-01    -0.990D-10
     6    0.968176D-01     0.168D-01     0.243D-10
     7    0.777407D-01     0.396D-01     0.132D-10
     8    0.992533D+01     0.398D-01    -0.907D-10
     9    0.674404D-01     0.168D-01     0.614D-11
    10    0.111824D+00     0.168D-01     0.135D-10
    11    0.971825D-01     0.280D-01     0.148D-13
    12    0.156901D+01     0.304D-01    -0.960D-10
    13    0.987543D-01     0.280D-01     0.464D-12
    14    0.116837D+00     0.280D-01     0.107D-11
    15    0.962678D-01     0.280D-01     0.182D-12
 Parabolic equation of state:         info           9
 E = x1 + x2(a-x3)^2
        + x4(b-x5)^2 + x6(a-x3)(b-x5)
        + x7(c-x8)^2 + x9(a-x3)(c-x8) + x10(b-x5)(c-x8)
        + x11(d-x12)^2 + x13(a-x3)(d-x12) + x14(b-x5)(d-x12) + x15(c-x8)(d-x12)
Fitparameter are
     -29999.688055          0.058053         10.219548          0.060908

          9.775200          0.096818          0.077741          9.925333

          0.067440          0.111824          0.097182          1.569009

          0.098754          0.116837          0.096268
         lattic parameters       energy         de(EOS)
      10.239440       9.791260       9.856390       1.571000  -29999.687838      -0.000000
      10.137040       9.890160       9.955950       1.571000  -29999.687719       0.000259
      10.239440       9.890160       9.955950       1.571000  -29999.685846      -0.000615
      10.239440       9.890160       9.955950       1.571000  -29999.686316      -0.000146
      10.137040       9.890160       9.955950       1.571000  -29999.687202      -0.000259
      10.239440       9.791260       9.955950       1.571000  -29999.687558      -0.000245
      10.239440       9.890160       9.856390       1.571000  -29999.687019      -0.000579
      10.239440       9.890160       9.955950       1.571000  -29999.687222       0.000761
      10.341830       9.890160       9.955950       1.571000  -29999.684245       0.000000
      10.239440       9.791260       9.955950       1.571000  -29999.688048       0.000245
      10.239440       9.989070       9.955950       1.571000  -29999.683928       0.000000
      10.239440       9.890160       9.856390       1.571000  -29999.688176       0.000579
      10.239440       9.890160      10.055510       1.571000  -29999.683785       0.000000
      10.137040       9.791260       9.955950       1.571000  -29999.687821      -0.000000
      10.137040       9.890160       9.856390       1.571000  -29999.687909      -0.000000
                  Sigma:          0.000369
 Optionally create data points from fit function
 Enter number of datapoints for your           4 dimensional Energy surface
 NI=0 terminates; NI=1 will use 1 specific value in I-th component and allows to
  generate 2D-cuts
0.0u 0.0s 0:00.01 0.0% 0+0k 0+8io 0pf+0w

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