<div dir="ltr">Dear wien2k users,<div><br></div><div> I have started simultaneous optimization of a,b,c of an orthorhombic lattice by using "Option 6" in structure optimization script.</div><div>
<br></div><div>I have also comment (#) runsp_lapw and uncomment "min_lapw...." in optimize.job such that the script should do force minimization of each struct files prepared during x optimize.</div><div><br></div>
<div>Now, the script will copy case_abc_1.struct to case.struct and this file will then be used by "min_lapw..." and save the results as case_1.struct. This procedure will be continued for each of the struct files generated during x optimize.</div>
<div><br></div><div>Now after completing the whole process we will get several scf files named as case_abc_1.scf, case_abc_2.scf,...etc. which can be used to find optimized a.b.c.</div><div><br clear="all"><div>Also, after "min_lapw..." new structure files are getting saved like case_1.struct, case_2.struct...etc for a particular case_abc_i struct files</div>
<div><br></div><div>So my question is,</div><div><br></div><div>after completing the whole process we will ultimately get case_1.scf, case_2.scf generated from the last case_abc_i type files...and we can not get force optimized files for each case_abc_i type files.......is it true?</div>
<div><br></div><div>If it is true....then what should we do to get force optimized struct files for each case_abc_i type files such that we can achieve simultaneous optimization of a,b,c and force for the orthorhombic lattice?</div>
<div><br></div><div>Any response in this regard is eagerly awaited.</div><div><br></div><div>Thanks in advance,</div><div><br></div><div>with regards, </div>-- <br>Shamik Chakrabarti<br>Senior Research Fellow<br>Dept. of Physics & Meteorology<br>
Material Processing & Solid State Ionics Lab<br>IIT Kharagpur<br>Kharagpur 721302<br>INDIA
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