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<p style="margin-top:0;margin-bottom:0">Dear Wien2k developers and users</p>
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<p style="margin-top:0;margin-bottom:0">I have optimized the lattice geometry of a cubic NiTiSn half-Heusler alloys by using both BPE-GGA and SCAN functionals.</p>
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<p style="margin-top:0;margin-bottom:0">After obtaining the EOS I had generated structure files at different pressure values in the range from 1 to 15 GPa.</p>
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<p style="margin-top:0;margin-bottom:0">The generated lattice constant is so small and thus an error appears with nn execution (unphysical rmt value).</p>
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<p style="margin-top:0;margin-bottom:0">Here is the output of the lattice optimization done by Wien2k v17.1</p>
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<pre> Equation of state: EOS2 (PRB52,8064) info 2
a,b,c,d -17137.653776 734.841266 -5894.224839 15544.779981
V0,B(GPa),BP,E0 355.6656 125.8716 6.1900
cubic lattice parameter: 11.2469 bohr = 5.9516 Ang
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 355.6503 124.9491 6.2049 -17107.648797
cubic lattice parameter: 11.2468 bohr = 5.9515 Ang
vol energy de(EOS2) de(Murnaghan) Pressure(GPa)
338.8098 -17107.645076 0.000111 0.000093 7.072
328.2219 -17107.637809 -0.000037 -0.000029 12.997
352.9268 -17107.648746 0.000036 0.000040 0.984
354.6915 -17107.648662 -0.000128 -0.000124 0.340
356.4561 -17107.648672 -0.000122 -0.000117 -0.281
367.0439 -17107.647560 0.000203 0.000203 -3.579
377.6317 -17107.643718 -0.000063 -0.000066 -6.257
Sigma: 0.000114 0.000111</pre>
The output of the calLa_Pre for 1 GPa pressure is
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<div> V0,B(GPa),BP 355.6503 124.9491 6.2049<br>
11.217986 11.217986 11.217986 90.000000 90.000000 90.000000<br>
new Volume,Cof,b/a ratio,c/a ratio -----> 352.8832 0.250000 1.000000 1.000000<br>
new a,b,c -----> 7.066597 7.066597 7.066597<br>
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As it can be seen from the result of the lattice optimization a pressure of 12.997 GPa is applicable to this structure.<br>
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My question why the lattice generated by calLa_Pre is so small for this structure at 1 GPa?.<br>
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O A Yassin<br>
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