True (sometimes), not sure in this case as we have not been provided with information.
In general, the programs within Wien2k are correct -- if they are not reporting what a user thinks in 99.99% of cases then there has been a user error (0.0099% an incorrect output, 0.0001% a bug). On Fri, Jun 12, 2020 at 8:36 AM Tran, Fabien <[email protected]> wrote: > But, :VOL in case.scf is for the primitive unit cell, while a, b and c in > case.struct are for the conventional unit cell. > > > ------------------------------ > *From:* Wien <[email protected]> on behalf of > Laurence Marks <[email protected]> > *Sent:* Friday, June 12, 2020 2:05 PM > *To:* A Mailing list for WIEN2k users > *Subject:* Re: [Wien] Volume has changed during running optimization of > c/a with constant volume & b/a > > 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$ >> > _______________________________________________ > Wien mailing list > [email protected] > > https://urldefense.com/v3/__http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien__;!!Dq0X2DkFhyF93HkjWTBQKhk!Bm4JE6QZVeYi2DCgTEUCU7pAhwd0aR02XrV4gIPB2Y0lRHPII4UvtFWyqI_tZySRKVoWEA$ > SEARCH the MAILING-LIST at: > https://urldefense.com/v3/__http://www.mail-archive.com/[email protected]/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!Bm4JE6QZVeYi2DCgTEUCU7pAhwd0aR02XrV4gIPB2Y0lRHPII4UvtFWyqI_tZyS8Oshp3w$ > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: www.numis.northwestern.edu/MURI Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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