No, I have created a new directory for c/a optimization. I have done the followings,
abcx^3 = 332.934 where a, b, c are the initial lattice parameters. From that equation I have found the value of x & then finally multiply x with each lattice parameters to get new lattice parameters as a* = ax, b*=bx & c*=cx & then put a*, b* & c* as new inputs for c/a optimization with constant volume in a new directory. with regards, On Fri, 12 Jun 2020 at 13:23, Peter Blaha <[email protected]> wrote: > How did you do: > > "putting the lattice parameters as input for c/a optimization" ??? > > If you continue in the previous directory, do you realize that there is > a case_initial.struct which, if present, is taken a "base struct file". > > Am 12.06.2020 um 04:12 schrieb shamik chakrabarti: > > Dear wien2k users, > > > > I am running wien2k 19.1. I have started c/a optimization > > with constant volume and b/a for an ABO4 compound. From volume > > optimization with a:b:c=constant I have obtained an unit cell volume of > > 332.934 Ang^3. While after calculation of lattice parameters and putting > > the lattice parameters as input for c/a optimization with *constant > > volume* & b/a, the printed unit cell volume is coming as 312.8004 Ang^3. > > > > Where I am doing wrong? > > > > Thanks in advance. > > > > with regards, > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > > > > -- > Peter Blaha > Inst.Materials Chemistry > TU Vienna > Getreidemarkt 9 > A-1060 Vienna > Austria > +43-1-5880115671 > _______________________________________________ > Wien mailing list > [email protected] > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/[email protected]/index.html > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India
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