The volume reported at the top of lapw0 is correct, i.e. grep :VOL *scf0 (or *scf). If this is not what you expected you have made an algebra mistake.
_____ Professor Laurence Marks "Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi www.numis.northwestern.edu On Fri, Jun 12, 2020, 06:45 Tomas Kana <[email protected]> wrote: > Dear Shamik, > Ok, I undestand your point. > But anyway, I think, that the problem comes > from your equation. > If you want to relax c/a with constant volume and > constant b/a then I would prefer these eqations: > original c/a = cAoriginal > b/a = bAconstant > new c/a = cAnew > > original volume a*b*c > new volume (the same as original) > aNew * bNew * cNew = > aNew * (aNew * bAConstant) * (aNew * cAnew) = > aNew^3 * bAConsant*cAnew = original volume > You choose your desired cAnew and know0 bAconstant > and the original volume. > In this way, you obtain the aNew and it is easy to > obtain bNew and cNew then. But I still do not understand the > parameter x in your eqation. > Maybe this could be the source of your error? > Hope this helps > Tomas > > Dear Tomas, > > I am sorry to say that you have misunderstood my > equation. I have used abcx^3 = a'b'c' where a', b' and c' are the new > lattice parameters & not the old a,b,c !!! :) > > > with regards, > > > On Fri, 12 Jun 2020 at 16:31, Tomas Kana <[email protected]> wrote: > > Dear Shamik, > > > > If you want to keep a constant volume and > > you use the equation > > abcx^3 = 332.934 = abc then only one solution is possible: > > x = 1. ax = a, bx = b cx = c. > > Your equation does not make sense to me.... > > With best regards > > Tomas Kana > > > > > > 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 > > > > > > ---------- Původní e-mail ---------- > > > > Od: shamik chakrabarti <[email protected]> > > > > Komu: A Mailing list for WIEN2k users <[email protected]> > > > > Datum: 12. 6. 2020 10:05:37 > > > > Předmět: Re: [Wien] Volume has changed during running optimization of c/a > > with constant volume & b/a > > > > 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] > > > > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h03aw_JYw$ > > > > > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h2ymbXzrQ$ > > > > > > > > > > > > > -- > > > > Peter Blaha > > > > Inst.Materials Chemistry > > > > TU Vienna > > > > Getreidemarkt 9 > > > > A-1060 Vienna > > > > Austria > > > > +43-1-5880115671 > > > > _______________________________________________ > > > > Wien mailing list > > > > [email protected] > > > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h03aw_JYw$ > > > > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h2ymbXzrQ$ > > > > > > > > > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > > > > > > > > > > > > > > > _______________________________________________ > > > > Wien mailing list > > > > [email protected] > > > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h03aw_JYw$ > > > > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h2ymbXzrQ$ > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h03aw_JYw$ > > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h2ymbXzrQ$ > > > > > > -- > Dr. Shamik Chakrabarti > Research Fellow > Department of Physics > Indian Institute of Technology Patna > Bihta-801103 > Patna > Bihar, India > > > > > > > > > _______________________________________________ > > Wien mailing list > > [email protected] > > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h03aw_JYw$ > > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h2ymbXzrQ$ > > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h03aw_JYw$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h2ymbXzrQ$ >
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