<html><head></head><body><div style="color:#000; background-color:#fff; font-family:標楷體, dfkai-sb;font-size:16px"><div id="yui_3_16_0_ym19_1_1510899976639_3515"><span id="yui_3_16_0_ym19_1_1510899976639_3538">With some more updates for the previous email which support my query.</span></div><div id="yui_3_16_0_ym19_1_1510899976639_4903"><span id="yui_3_16_0_ym19_1_1510899976639_3538"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5220"><span id="yui_3_16_0_ym19_1_1510899976639_3538">As Peter Sir, explained [https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg11268.html]</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_4978"><span id="yui_3_16_0_ym19_1_1510899976639_3538"><br></span></div><div id="yui_3_16_0_ym19_1_1510899976639_4988">From my fitted parameters:</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5037">Fitparameter are<br id="yui_3_16_0_ym19_1_1510899976639_4995"> -29999.688055 0.058053 <b id="yui_3_16_0_ym19_1_1510899976639_5219">10.219548</b> 0.060908<br id="yui_3_16_0_ym19_1_1510899976639_4996"><br id="yui_3_16_0_ym19_1_1510899976639_4997"> <b> 9.775200</b> 0.096818 0.077741 <b>9.925333</b><br id="yui_3_16_0_ym19_1_1510899976639_4998"><br id="yui_3_16_0_ym19_1_1510899976639_4999"> 0.067440 0.111824 0.097182 1.569009</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5038"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5039">a, b and c should be 10.219548, 9.775200, 9.925333 which is not in according to original cell parameters.</div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5114"><br></div><div id="yui_3_16_0_ym19_1_1510899976639_4981"><span id="yui_3_16_0_ym19_1_1510899976639_3538">So which parameters corresponds to which (a, b and C)?</span></div><div id="yui_3_16_0_ym19_1_1510899976639_5346"><span id="yui_3_16_0_ym19_1_1510899976639_3538">Where is optimised gamma angle?</span></div><div><span id="yui_3_16_0_ym19_1_1510899976639_3538"><br></span></div><div id="yui_3_16_0_ym19_1_1510899976639_3600">I also have a look at <span id="yui_3_16_0_ym19_1_1510899976639_3601">a thread by </span>Lyudmila:</div><div id="yui_3_16_0_ym19_1_1510899976639_3558"><span id="yui_3_16_0_ym19_1_1510899976639_3538"></span></div><span id="yui_3_16_0_ym19_1_1510899976639_3538"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15957.html" class="" id="yui_3_16_0_ym19_1_1510899976639_3563">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15957.html</a><br></span><div id="yui_3_16_0_ym19_1_1510899976639_3631"><br></div><div id="yui_3_16_0_ym19_1_1510899976639_3704"><br></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_3707"><span id="yui_3_16_0_ym19_1_1510899976639_3538">Maybe I need to do more processing after parabolicfit_lapw "x eosfit6". Is it?. if I execute this command it asks various scales that I do not understand how to feed.</span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5474"><span id="yui_3_16_0_ym19_1_1510899976639_3538"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5560"><span id="yui_3_16_0_ym19_1_1510899976639_3538"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_5561"><span id="yui_3_16_0_ym19_1_1510899976639_3538"><br></span></div><div dir="ltr"><span id="yui_3_16_0_ym19_1_1510899976639_3538">Hope now I have explained my case properly.<br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_3879"><span id="yui_3_16_0_ym19_1_1510899976639_3538"><br></span></div><div dir="ltr" id="yui_3_16_0_ym19_1_1510899976639_3896"><span id="yui_3_16_0_ym19_1_1510899976639_3538"><br></span></div><div id="yui_3_16_0_ym19_1_1510899976639_3801"><span></span></div><div class="qtdSeparateBR"><br><br></div><div class="yahoo_quoted" id="yui_3_16_0_ym19_1_1510899976639_7097" style="display: block;"><div style="font-family: 標楷體, dfkai-sb; font-size: 16px;" id="yui_3_16_0_ym19_1_1510899976639_7096"><div style="font-family: HelveticaNeue, Helvetica Neue, Helvetica, Arial, Lucida Grande, Sans-Serif; font-size: 16px;" id="yui_3_16_0_ym19_1_1510899976639_7095"><div class="y_msg_container" id="yui_3_16_0_ym19_1_1510899976639_7094"><div id="yiv6676695254"><div id="yui_3_16_0_ym19_1_1510899976639_7093"><div style="color:#000;background-color:#fff;font-family:標楷體, dfkai-sb;font-size:16px;" id="yui_3_16_0_ym19_1_1510899976639_7092"><br><div id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2636" dir="ltr">original cell parameters are: <br></div><div dir="ltr" id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_3017">MODE OF CALC=RELA unit=bohr <br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_3015"> 10.239436 9.890164 9.955946 90.000000 90.000000100.054845</div><div dir="ltr" id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_3099">---------<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_3016"></div><div dir="ltr" id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_3049">4-D fit:<br></div><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2871"><div id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2505" dir="ltr">ZrO2.ene and ZrO2.latparam generated<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2872"> Enter dimension of fit (number of variable lattice parameters, 1-6):<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2873"> 4 fitcase 15 parameter<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2874"> lowest data point: -29999.6881764200 10.2394400000000 <br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2875"> 9.89016000000000 9.85639000000000 1.57100000000000 <br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2876"> 15 -29999.6878377200 -29999.6877191800 <br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2877"> -29999.6858464200 -29999.6863159000 -29999.6872021600 <br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2878"> -29999.6875578600 -29999.6870185300 -29999.6872224900 <br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2879"> -29999.6842453600 -29999.6880479800 -29999.6839284600 <br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2880"> -29999.6881764200 -29999.6837845700 -29999.6878214800 <br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2881"> -29999.6879089900 <br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2882"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2883"> I INITIAL X(I) D(I)<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2884"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2885"> 1 -0.299997D+05 0.100D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2886"> 2 0.100000D+00 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2887"> 3 0.102394D+02 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2888"> 4 0.100000D+00 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2889"> 5 0.989016D+01 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2890"> 6 0.100000D+00 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2891"> 7 0.100000D+00 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2892"> 8 0.985639D+01 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2893"> 9 0.100000D+00 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2894"> 10 0.100000D+00 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2895"> 11 0.100000D+00 0.100D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2896"> 12 0.157100D+01 0.600D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2897"> 13 0.100000D+00 0.100D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2898"> 14 0.100000D+00 0.100D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2899"> 15 0.100000D+00 0.100D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2900"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2901"> IT NF F RELDF PRELDF RELDX MODEL STPPAR D*STEP NPRELDF<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2902"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2903"> 0 1 0.575D-05<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2904"> 1 2 0.195D-05 0.66D+00 0.83D+00 0.4D-06 G -0.1D-08 0.5D-01 0.96D+00<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2905"> 2 3 0.102D-05 0.48D+00 0.51D+00 0.4D-06 G -0.1D-08 0.3D-01 0.10D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2906"> 3 4 0.953D-06 0.64D-01 0.66D-01 0.3D-07 G -0.1D-08 0.8D-02 0.10D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2907"> 4 8 0.951D-06 0.18D-02 0.18D-02 0.1D-07 G 0.1D-11 0.2D-02 0.10D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2908"> 5 10 0.951D-06 0.11D-04 0.11D-04 0.2D-08 G 0.2D-10 0.2D-03 0.10D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2909"> 6 11 0.951D-06 0.37D-07 0.38D-07 0.8D-09 G -0.2D-10 0.7D-04 0.10D+01<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2910"> 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<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2911"> 8 200 0.951D-06-0.17D+00 0.55D-03 0.1D-07 G 0.1D-02 0.9D-03-0.18D-08<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2912"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2913"> ***** FUNCTION EVALUATION LIMIT *****<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2914"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2915"> FUNCTION 0.951373D-06 RELDX 0.120D-07<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2916"> FUNC. EVALS 200 GRAD. EVALS 120<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2917"> PRELDF 0.545D-03 NPRELDF -0.183D-08<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2918"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2919"> I FINAL X(I) D(I) G(I)<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2920"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2921"> 1 -0.299997D+05 0.100D+01 0.371D-08<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2922"> 2 0.580527D-01 0.212D-01 0.132D-10<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2923"> 3 0.102195D+02 0.304D-01 -0.859D-10<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2924"> 4 0.609081D-01 0.458D-01 0.797D-10<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2925"> 5 0.977520D+01 0.316D-01 -0.990D-10<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2926"> 6 0.968176D-01 0.168D-01 0.243D-10<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2927"> 7 0.777407D-01 0.396D-01 0.132D-10<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2928"> 8 0.992533D+01 0.398D-01 -0.907D-10<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2929"> 9 0.674404D-01 0.168D-01 0.614D-11<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2930"> 10 0.111824D+00 0.168D-01 0.135D-10<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2931"> 11 0.971825D-01 0.280D-01 0.148D-13<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2932"> 12 0.156901D+01 0.304D-01 -0.960D-10<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2933"> 13 0.987543D-01 0.280D-01 0.464D-12<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2934"> 14 0.116837D+00 0.280D-01 0.107D-11<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2935"> 15 0.962678D-01 0.280D-01 0.182D-12<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2936"> Parabolic equation of state: info 9<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2937"> E = x1 + x2(a-x3)^2<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2938"> + x4(b-x5)^2 + x6(a-x3)(b-x5)<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2939"> + x7(c-x8)^2 + x9(a-x3)(c-x8) + x10(b-x5)(c-x8)<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2940"> + x11(d-x12)^2 + x13(a-x3)(d-x12) + x14(b-x5)(d-x12) + x15(c-x8)(d-x12)<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2941">Fitparameter are<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2942"> -29999.688055 0.058053 10.219548 0.060908<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2943"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2944"> 9.775200 0.096818 0.077741 9.925333<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2945"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2946"> 0.067440 0.111824 0.097182 1.569009<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2947"><br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2948"> 0.098754 0.116837 0.096268<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2949"> lattic parameters energy de(EOS)<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2950"> 10.239440 9.791260 9.856390 1.571000 -29999.687838 -0.000000<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2951"> 10.137040 9.890160 9.955950 1.571000 -29999.687719 0.000259<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2952"> 10.239440 9.890160 9.955950 1.571000 -29999.685846 -0.000615<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2953"> 10.239440 9.890160 9.955950 1.571000 -29999.686316 -0.000146<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2954"> 10.137040 9.890160 9.955950 1.571000 -29999.687202 -0.000259<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2955"> 10.239440 9.791260 9.955950 1.571000 -29999.687558 -0.000245<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2956"> 10.239440 9.890160 9.856390 1.571000 -29999.687019 -0.000579<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2957"> 10.239440 9.890160 9.955950 1.571000 -29999.687222 0.000761<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2958"> 10.341830 9.890160 9.955950 1.571000 -29999.684245 0.000000<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2959"> 10.239440 9.791260 9.955950 1.571000 -29999.688048 0.000245<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2960"> 10.239440 9.989070 9.955950 1.571000 -29999.683928 0.000000<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2961"> 10.239440 9.890160 9.856390 1.571000 -29999.688176 0.000579<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2962"> 10.239440 9.890160 10.055510 1.571000 -29999.683785 0.000000<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2963"> 10.137040 9.791260 9.955950 1.571000 -29999.687821 -0.000000<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2964"> 10.137040 9.890160 9.856390 1.571000 -29999.687909 -0.000000<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2965"> Sigma: 0.000369<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2966"> Optionally create data points from fit function<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2967"> Enter number of datapoints for your 4 dimensional Energy surface<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2968"> NI=0 terminates; NI=1 will use 1 specific value in I-th component and allows to<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2969"> generate 2D-cuts<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2970">0.0u 0.0s 0:00.01 0.0% 0+0k 0+8io 0pf+0w<br id="yiv6676695254yui_3_16_0_ym19_1_1510897248588_2971"><br></div></div></div></div><br><br></div> </div> </div> </div></div></body></html>