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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