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 <wien-boun...@zeus.theochem.tuwien.ac.at> on behalf of Laurence Marks <laurence.ma...@gmail.com> 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<http://www.numis.northwestern.edu> On Fri, Jun 12, 2020, 06:45 Tomas Kana <k...@seznam.cz<mailto:k...@seznam.cz>> 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 <k...@seznam.cz<mailto:k...@seznam.cz>> 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 <shamik15041...@gmail.com<mailto:shamik15041...@gmail.com>> Komu: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at<mailto:wien@zeus.theochem.tuwien.ac.at>> 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 <pbl...@theochem.tuwien.ac.at<mailto:pbl...@theochem.tuwien.ac.at>> 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 > Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> > 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/wien@zeus.theochem.tuwien.ac.at/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 Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> 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/wien@zeus.theochem.tuwien.ac.at/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 Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> 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/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h2ymbXzrQ$ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> 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/wien@zeus.theochem.tuwien.ac.at/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 Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> 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/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h2ymbXzrQ$ _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at<mailto:Wien@zeus.theochem.tuwien.ac.at> 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/wien@zeus.theochem.tuwien.ac.at/index.html__;!!Dq0X2DkFhyF93HkjWTBQKhk!GZoDk9wqsCwMeDqfD6Izo_V1FDqNl40kwwtG5Rl3OAT5wihBp1Qq6y-2txFE7h2ymbXzrQ$
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