Re: [Wien] large deviation of atomic volume in BiNi compound
Dear Martin, Thank you for your suggestions and reminding me of the work of Stefaan. I try again with this in mind. Thanks Tomas "Dear Tomas, at the moment I do not see something being obviously suspicious. Maybe the culprit is some structural phase transition invalidating the experimental structure you compare with. You might get one or two ideas from Stefaan Cottenier's work? Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals K. Lejaeghere , V. Van Speybroeck , G. Van Oost & S. Cottenier http://dx.doi.org/10.1080/10408436.2013.772503 Best regards, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.11.2015 13:05, schrieb Tomas Kana: > Dear Martin and Gerhard, > > Thank you for your suggestions. Gerhard, thank you for mentioning this > > > experimental work. Will you please send me the pdf > > of the article? I do not have access to it. > > Regarding Martin's questions: > > I tried to include magnetism > > of the constituents by performing spin polarized calculations, too, > > but the equilbrium volume was the same. The forces within the > hexagonal unit cell > > were not given in case.scf (I think there was too much symmetry > operations). > > However, I recently tried to express the hexagonal unit cell in a > orthorhombic base > > and cancel the symmetry operations by using inequivalent atoms > > (I send the structure file in attachment). The volume was still wrong > but > > I know the values of the forces. For the experimental > > atomic volume they were at most 0.84 mRy/a.u. > > With best regards > > Tomas Kana > >> Since you ask for ideas and without really looking at the problem: >> Assuming that the experimental numbers are correct, is this a room >> temperature structure? The calculations are, of course, ground state >> >> zero Kelvin, so things might go south if there is a phase transition >> >> somewhere. Considering the elements you deal with maybe magnetic? >> What >> are the forces in your calculations? >> >> Good luck, >> >> Martin > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem. tuwien.ac.at/index.html"___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] large deviation of atomic volume in BiNi compound
Dear Tomas, at the moment I do not see something being obviously suspicious. Maybe the culprit is some structural phase transition invalidating the experimental structure you compare with. You might get one or two ideas from Stefaan Cottenier's work? Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals K. Lejaeghere , V. Van Speybroeck , G. Van Oost & S. Cottenier http://dx.doi.org/10.1080/10408436.2013.772503 Best regards, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.11.2015 13:05, schrieb Tomas Kana: Dear Martin and Gerhard, Thank you for your suggestions. Gerhard, thank you for mentioning this experimental work. Will you please send me the pdf of the article? I do not have access to it. Regarding Martin's questions: I tried to include magnetism of the constituents by performing spin polarized calculations, too, but the equilbrium volume was the same. The forces within the hexagonal unit cell were not given in case.scf (I think there was too much symmetry operations). However, I recently tried to express the hexagonal unit cell in a orthorhombic base and cancel the symmetry operations by using inequivalent atoms (I send the structure file in attachment). The volume was still wrong but I know the values of the forces. For the experimental atomic volume they were at most 0.84 mRy/a.u. With best regards Tomas Kana Since you ask for ideas and without really looking at the problem: Assuming that the experimental numbers are correct, is this a room temperature structure? The calculations are, of course, ground state zero Kelvin, so things might go south if there is a phase transition somewhere. Considering the elements you deal with maybe magnetic? What are the forces in your calculations? Good luck, Martin ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] large deviation of atomic volume in BiNi compound
Dear Wien2k users, I came across a problem with equilibrium atomic volume of the BiNi compound. The experimental lattice is hexagonal with a = 4.079 Angstroem, c = 5.359 Angstroem (P. Villars, Pearson's Handbook: Crystallographic Data for Intermetallic Phases) However, the equilibrium volume turns out to be more than 16 % higher than the experimental one. I wonder since the equilibrium volume of pure Bi and Bi3Ni comes out with much better agreement with experiment (about 4 to 5 % deviation). I used GGA (no spin orbit coupling), Rmt*Kmax = 8.8, lmax = 10, Gmax = 16, 5000 k-points in the whole Brillouin zone. I enclosethe structure file in attachment. I tried LDA that gives better agreement with experiment (about 10 % deviation) but I think this is still too much. I have tried to use gaussian smearing instead of the tetrahedron method, increase Rmt*Kmax to 11, increase k-points to 20 000 in the whole Brillouin zone but nothing helped. In the mailing list I found someone had similar problem with a more complicated structure containing bismuth, but that was not solved: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10479.html Do you have any idea? Thank you in advance With best regards Tomas Kana Institute of Physics of Materials, Academy of Sciences of the Czech Republic Brno, Czech Republic BiNi hP4 H LATTICE,NONEQUIV.ATOMS: 2 194_P63/mmc MODE OF CALC=RELA unit=bohr 7.708193 7.708193 10.127043 90.00 90.00120.00 ATOM -1: X=0. Y=0. Z=0. MULT= 2 ISPLIT= 8 -1: X=0. Y=0. Z=0.5000 Bi1NPT= 781 R0=0.0500 RMT=2.5000 Z: 83.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0. Y=0.6667 Z=0.2500 MULT= 2 ISPLIT= 8 -2: X=0.6667 Y=0. Z=0.7500 Ni1NPT= 781 R0=0.5000 RMT=2.2000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 24 NUMBER OF SYMMETRY OPERATIONS -1 0 0 0. -1 1 0 0. 0 0-1 0. 1 -1 1 0 0. -1 0 0 0. 0 0 1 0. 2 -1 0 0 0. 0-1 0 0. 0 0-1 0. 3 -1 1 0 0. 0 1 0 0. 0 0 1 0. 4 0-1 0 0. -1 0 0 0. 0 0 1 0. 5 0 1 0 0. -1 1 0 0. 0 0-1 0. 6 0-1 0 0. 1-1 0 0. 0 0 1 0. 7 0 1 0 0. 1 0 0 0. 0 0-1 0. 8 1-1 0 0. 0-1 0 0. 0 0-1 0. 9 1 0 0 0. 0 1 0 0. 0 0 1 0. 10 1-1 0 0. 1 0 0 0. 0 0-1 0. 11 1 0 0 0. 1-1 0 0. 0 0 1 0. 12 0 1 0 0. -1 1 0 0. 0 0 1 0.5000 13 0-1 0 0. 1-1 0 0. 0 0-1 0.5000 14 -1 1 0 0. 0 1 0 0. 0 0-1 0.5000 15 -1 0 0 0. -1 1 0 0. 0 0 1 0.5000 16 0 1 0 0. 1 0 0 0. 0 0 1 0.5000 17 0-1 0 0. -1 0 0 0. 0 0-1 0.5000 18 1-1 0 0. 0-1 0 0. 0 0 1 0.5000 19 1 0 0 0. 0 1 0 0. 0 0-1 0.5000 20 -1 1 0 0. -1 0 0 0. 0 0-1 0.5000 21 -1 0 0 0. 0-1 0 0. 0 0 1 0.5000 22 1-1 0 0. 1 0 0 0. 0 0 1 0.5000 23 1 0 0 0. 1-1 0 0. 0 0-1 0.5000 24 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] large deviation of atomic volume in BiNi compound
Since you ask for ideas and without really looking at the problem: Assuming that the experimental numbers are correct, is this a room temperature structure? The calculations are, of course, ground state zero Kelvin, so things might go south if there is a phase transition somewhere. Considering the elements you deal with maybe magnetic? What are the forces in your calculations? Good luck, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.11.2015 10:21, schrieb Tomas Kana: Dear Wien2k users, I came across a problem with equilibrium atomic volume of the BiNi compound. The experimental lattice is hexagonal with a = 4.079 Angstroem, c = 5.359 Angstroem (P. Villars, Pearson's Handbook: Crystallographic Data for Intermetallic Phases) However, the equilibrium volume turns out to be more than 16 % higher than the experimental one. I wonder since the equilibrium volume of pure Bi and Bi3Ni comes out with much better agreement with experiment (about 4 to 5 % deviation). I used GGA (no spin orbit coupling), Rmt*Kmax = 8.8, lmax = 10, Gmax = 16, 5000 k-points in the whole Brillouin zone. I enclosethe structure file in attachment. I tried LDA that gives better agreement with experiment (about 10 % deviation) but I think this is still too much. I have tried to use gaussian smearing instead of the tetrahedron method, increase Rmt*Kmax to 11, increase k-points to 20 000 in the whole Brillouin zone but nothing helped. In the mailing list I found someone had similar problem with a more complicated structure containing bismuth, but that was not solved: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10479.html Do you have any idea? Thank you in advance With best regards Tomas Kana Institute of Physics of Materials, Academy of Sciences of the Czech Republic Brno, Czech Republic ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] large deviation of atomic volume in BiNi compound
It seems the hexagonal structure is from a 1962 publication (some journal where I do not have acceess) there is a much more recent determination from 1999 (ZAAC 625 page 2050) by Ruck that tells it is a much more complicated structure in space group F 1 2/m 1 (no. 12) the XRD pattern for both structures shown in Pearsons Handbook are very similar, therfore one may assume that the hexagonal structure might not be the correct one Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von pieper [pie...@ifp.tuwien.ac.at] Gesendet: Dienstag, 10. November 2015 11:25 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] large deviation of atomic volume in BiNi compound Since you ask for ideas and without really looking at the problem: Assuming that the experimental numbers are correct, is this a room temperature structure? The calculations are, of course, ground state zero Kelvin, so things might go south if there is a phase transition somewhere. Considering the elements you deal with maybe magnetic? What are the forces in your calculations? Good luck, Martin --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 10.11.2015 10:21, schrieb Tomas Kana: > Dear Wien2k users, > > I came across a problem with equilibrium atomic volume of > > the BiNi compound. The experimental lattice is hexagonal > > with a = 4.079 Angstroem, c = 5.359 Angstroem > > (P. Villars, Pearson's Handbook: Crystallographic Data for > Intermetallic Phases) > > However, the equilibrium volume turns out to be more > > than 16 % higher than the experimental one. > > I wonder since the equilibrium volume of > > pure Bi and Bi3Ni comes out with much better agreement with > > experiment (about 4 to 5 % deviation). > I used GGA (no spin orbit coupling), > > Rmt*Kmax = 8.8, lmax = 10, Gmax = 16, 5000 k-points in the > > whole Brillouin zone. I enclosethe structure file in attachment. > > I tried LDA that gives better agreement with experiment > > (about 10 % deviation) but I think this is still too much. I have > tried > > to use gaussian smearing instead of the tetrahedron method, > increase Rmt*Kmax to 11, increase k-points to 20 000 in the whole > Brillouin zone but nothing helped. > In the mailing list I found someone had similar problem with a more > complicated structure containing bismuth, but that was not solved: > http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10479.html > Do you have any idea? > Thank you in advance > With best regards > Tomas Kana > Institute of Physics of Materials, > Academy of Sciences of the Czech Republic > Brno, Czech Republic > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] large deviation of atomic volume in BiNi compound
Dear Martin and Gerhard, Thank you for your suggestions. Gerhard, thank you for mentioning this experimental work. Will you please send me the pdf of the article? I do not have access to it. Regarding Martin's questions: I tried to include magnetism of the constituents by performing spin polarized calculations, too, but the equilbrium volume was the same. The forces within the hexagonal unit cell were not given in case.scf (I think there was too much symmetry operations). However, I recently tried to express the hexagonal unit cell in a orthorhombic base and cancel the symmetry operations by using inequivalent atoms (I send the structure file in attachment). The volume was still wrong but I know the values of the forces. For the experimental atomic volume they were at most 0.84 mRy/a.u. With best regards Tomas Kana "Since you ask for ideas and without really looking at the problem: Assuming that the experimental numbers are correct, is this a room temperature structure? The calculations are, of course, ground state zero Kelvin, so things might go south if there is a phase transition somewhere. Considering the elements you deal with maybe magnetic? What are the forces in your calculations? Good luck, Martin "BiNi ortho P LATTICE,NONEQUIV.ATOMS: 6 10 P2/m MODE OF CALC=RELA unit=bohr 13.350982 10.127043 7.708193 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 Bi1NPT= 781 R0=0.0500 RMT=2.5000 Z: 83.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.8333 Y=0.2500 Z=0.5000 MULT= 2 ISPLIT= 8 -2: X=0.1667 Y=0.7500 Z=0.5000 Ni1NPT= 781 R0=0.5000 RMT=2.2000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -3: X=0.6667 Y=0.7500 Z=0. MULT= 2 ISPLIT= 8 -3: X=0. Y=0.2500 Z=0. Ni2NPT= 781 R0=0.5000 RMT=2.2000 Z: 28.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -4: X=0. Y=0.5000 Z=0. MULT= 1 ISPLIT= 8 Bi2NPT= 781 R0=0.0500 RMT=2.5000 Z: 83.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -5: X=0.5000 Y=0. Z=0.5000 MULT= 1 ISPLIT= 8 Bi3NPT= 781 R0=0.0500 RMT=2.5000 Z: 83.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -6: X=0.5000 Y=0.5000 Z=0.5000 MULT= 1 ISPLIT= 8 Bi4NPT= 781 R0=0.0500 RMT=2.5000 Z: 83.0 LOCAL ROT MATRIX:1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 4 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 -1 0 0 0.
