D*ear Prof. Blaha and Wien2k users,* I am currently working with Wien2k_21.1 version. I would like to get some suggestions for doing optimization of lattice parameters for a tetragonal alloy .The experimental lattice parameter for the alloy is *a=b=**5**.**426** A ,c=**10.816** A**ng**.* I have constructed the structure file with the space group I-4 (space group number:82) and the above mentioned experimental lattice parameters. After doing the initialization with 1000 k points energy minimization has been done by varying the volume -10%,-5%,0%,5% and 10 % with constant c/a optimization.I obtained a fairly good E Vs c/a curve. But I am facing some problems. Now my problems are
1) I did not get the optimized lattice parameters (l*attice constant after the optimization process)* with varying the c/a ratio with constant volume. 2) In my case.outputeos file, I did not get a lattice constant value. I also used 2Doptimizaton process but result is same. *Here**Also missing the lattice constant value in fourth line of case.outputeos file.(blank space ##)* Equation of state: EOS2 (PRB52,8064) info 2 a,b,c,d 2611383.290602 -38111329.012348 -59534474.9093151774906515.364957 V0,B(GPa),BP,E0 1112.1797 12436214.1735 3.3770 ##################################################################### Equation of state: Murnaghan info 7 E=E0+[B*V/BP*(1/(BP-1)*(V0/V)**BP +1)-B*V0/(BP-1)]/14703.6 Pressure=B/BP*((V0/V)**BP -1) V0,B(GPa),BP,E0 1110.7646 100.0000 5.0000 -25764.476906 vol energy de(EOS2) de(Murnaghan) Pressure(GPa) 1116.6428 -25764.478527 0.001765 0.001726 -0.521 1116.6429 -25764.478351 0.001993 0.001550 -0.521 1116.6427 -25764.478004 0.001007 0.001203 -0.521 1116.6427 -25764.477467 0.000502 0.000666 -0.521 1116.6428 -25764.475907 -0.000990 -0.000894 -0.521 1116.6429 -25764.473677 -0.002749 -0.003124 -0.521 1116.6429 -25764.478544 0.001950 0.001743 -0.521 1116.6427 -25764.478367 0.001302 0.001566 -0.521 1116.6428 -25764.478017 0.001390 0.001216 -0.521 1116.6427 -25764.477497 0.000533 0.000696 -0.521 1116.6427 -25764.476816 -0.000148 0.000015 -0.521 1116.6427 -25764.474912 -0.002287 -0.001889 -0.521 1116.6429 -25764.472327 -0.004267 -0.004474 -0.521 Sigma: 0.001923 0.001939 Please give your valuable suggestions. How to get lattice constant from optimization process. Thanks & Regards Bhanu
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