Re: [Wien] orbital pot (DFT+U)
Dear Dr. Tran, I have adapted natorb, iatom, etc. to all of my calculations as already given in my previous e-mail as an example. Since I tried to look the difference of energies between small U and large U, the U values varied from 0.07 to 0.29 eV. All my best, Jihoon Park On Thu, Nov 26, 2015 at 10:53 AM, <t...@theochem.tuwien.ac.at> wrote: > Did you adapt natorb, iatom, etc. to your particular case? > Also, 0.07 Ry is a very small U which is one order of > magnitude smaller than usual values. > > F. Tran > > > On Thu, 26 Nov 2015, Jihoon Park wrote: > > Dear users, >> >> This is my case.inorb file. >> >> 1 2 0 nmod, natorb, ipr >> PRATT 1.0 BROYD/PRATT, mixing >> 1 1 2 iatom nlorb, lorb >> 2 1 2 iatom nlorb, lorb >> 1nsic 0..AMF, 1..SIC, 2..HFM >>0.07 0.00U J (Ry) Note: we recommend to use U_eff = U-J and >> J=0 >>0.07 0.00U J >> >> If there is any problem, please give me some advice. >> And if my case.inorb is correct, I think the step-by-step procedure for >> this >> calculation is wrong. >> Please give me any possible reasons for the same calculated total energies >> for different U values. >> >> >> All my best, >> Jihoon Park >> >> On Thu, Nov 26, 2015 at 9:37 AM, Jihoon Park >> <maximumenergyprod...@gmail.com> wrote: >> Yes, I used it. >> >> On Wed, Nov 25, 2015 at 1:15 PM, <t...@theochem.tuwien.ac.at> >> wrote: >> Did you use run calculation with the -orb flag: >> runsp_lapw -orb >> >> On Wed, 25 Nov 2015, Jihoon Park wrote: >> >> Dear users, >> >> I have tried to add GGA+U with different >> U values, but always get the same total >> energies. >> The steps that I did are as follows: >> 1. Do spin-polarized calculation. >> 2. setup spin-orbit coupling and orbital >> pot (DFT+U) together. >> 3. Run >> >> This procedure is very simple and >> straightforward, but I don't know why >> there is no difference for different U >> values. >> Would you please let me know what >> mistakes I have been making? >> >> >> All my best, >> Jihoon Park >> >> >> ___ >> 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] orbital pot (DFT+U)
Yes, I used it. On Wed, Nov 25, 2015 at 1:15 PM, <t...@theochem.tuwien.ac.at> wrote: > Did you use run calculation with the -orb flag: runsp_lapw -orb > > > On Wed, 25 Nov 2015, Jihoon Park wrote: > > Dear users, >> >> I have tried to add GGA+U with different U values, but always get the >> same total energies. >> The steps that I did are as follows: >> 1. Do spin-polarized calculation. >> 2. setup spin-orbit coupling and orbital pot (DFT+U) together. >> 3. Run >> >> This procedure is very simple and straightforward, but I don't know why >> there is no difference for different U values. >> Would you please let me know what mistakes I have been making? >> >> >> All my best, >> Jihoon Park >> >> >> ___ > 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] orbital pot (DFT+U)
Dear users, This is my case.inorb file. 1 2 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 1nsic 0..AMF, 1..SIC, 2..HFM 0.07 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.07 0.00U J If there is any problem, please give me some advice. And if my case.inorb is correct, I think the step-by-step procedure for this calculation is wrong. Please give me any possible reasons for the same calculated total energies for different U values. All my best, Jihoon Park On Thu, Nov 26, 2015 at 9:37 AM, Jihoon Park <maximumenergyprod...@gmail.com > wrote: > Yes, I used it. > > > On Wed, Nov 25, 2015 at 1:15 PM, <t...@theochem.tuwien.ac.at> wrote: > >> Did you use run calculation with the -orb flag: runsp_lapw -orb >> >> >> On Wed, 25 Nov 2015, Jihoon Park wrote: >> >> Dear users, >>> >>> I have tried to add GGA+U with different U values, but always get the >>> same total energies. >>> The steps that I did are as follows: >>> 1. Do spin-polarized calculation. >>> 2. setup spin-orbit coupling and orbital pot (DFT+U) together. >>> 3. Run >>> >>> This procedure is very simple and straightforward, but I don't know why >>> there is no difference for different U values. >>> Would you please let me know what mistakes I have been making? >>> >>> >>> All my best, >>> Jihoon Park >>> >>> >>> ___ >> 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] orbital pot (DFT+U)
Dear users, I have tried to add GGA+U with different U values, but always get the same total energies. The steps that I did are as follows: 1. Do spin-polarized calculation. 2. setup spin-orbit coupling and orbital pot (DFT+U) together. 3. Run This procedure is very simple and straightforward, but I don't know why there is no difference for different U values. Would you please let me know what mistakes I have been making? All my best, Jihoon Park ___ 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] Relaxation of already known structure
Dear All, Thank you for your replied all. It helps me a lot. I usually only calculate magnetic properties, and it seems like that the relaxation does not affect the magnetic properties much (at least the material I calculate now). I am wondering if the other properties are affected a lot more. Because two of my coworkers in another university told me that the relaxation must be performed for all calculations. I am still not sure how to convince myself. If the magnetic properties for relaxed structure is a little bit different from the magnetic properties for experimental (not relaxed) structure, what results should I believe? Should I just believe the results that are close to experimental magnetic properties? Then why the expert Dr. Novak did not do the relaxation? Is it because the relaxation for the known structures is really not needed? All my best, Jihoon Park On Mon, Jul 21, 2014 at 2:59 PM, Víctor Luaña vic...@fluor.quimica.uniovi.es wrote: On Mon, Jul 21, 2014 at 02:16:27PM -0500, Jihoon Park wrote: I am wondering if we must do the relaxation for all calculations. I have found some first principles studies with experimental lattice constants, including Dr. Novak's work PRB 71, 1844422 (2005). Therefore, I need to know if the first principles calculations with experimental lattice constants are reliable or in what case, it is good enough or somethings. Could anybody please give me some guidance? It depends very much on your intention. Optimizing an structure can be taken as a test of how appropriate is your calculation method for the system you are trying to analyze. The experimental value is the thing you are trying to reproduce, but not all experiments are done under the same precision, nor all experiments provide a well defined result. Remember that science is understanding, not only producing tables of numbers. Very simple models have been fundamental in science. For instance we owe our periodic table of the elements basically to ideas and concepts generated before quantum mechanics. It is not wrong, of course, the use a simple well defined recipe on a large collection of compounds trying to get some systematic rule. So, try to learn from the literature in your field and try to follow an unexploited road from the best starting point. Not a simple way but remember: It is easy to imagine a simple solution for a complex problem ... the pity is that most are wrong! Best regards, Dr. Víctor Luaña -- \|/a After years of working on a problem the genius shout: |^.^| what an idiot I am ... the solution is trivial!' +-!OO--\_/--OO!--+--- !Dr.Víctor Luaña ! ! Departamento de Química Física y Analítica ! ! Universidad de Oviedo, 33006-Oviedo, Spain ! ! e-mail: vic...@fluor.quimica.uniovi.es ! ! phone: +34-985-103491 fax: +34-985-103125 ! +--+ GroupPage : http://azufre.quimica.uniovi.es/ (being reworked) ___ 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] Relaxation of already known structure
Dear Users, I am wondering if we must do the relaxation for all calculations. I have found some first principles studies with experimental lattice constants, including Dr. Novak's work PRB 71, 1844422 (2005). Therefore, I need to know if the first principles calculations with experimental lattice constants are reliable or in what case, it is good enough or somethings. Could anybody please give me some guidance? All my best Jihoon Park ___ 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] Band gap as a function of effective U - LDA+U(SIC)
Dear Dr. Martin Pieper, I did spinorbit, dm, and orbital pot (LDA+U) for the calculations, and also created case.indm, case.indmc, and case.indm_so files, not only case.inorb. I use w2web, but I don't understand what you meant by Does your dayfile show a call to orb and lapwdm? and Did you switch on orb and dm there? Do you mean that I did dm? Lastly, my ferrite structure contain 11 inequivalent sublattices, but only 5 inequivalents for Fe. Thank you so much for your reply. All my best, Jihoon Park On Wed, Jan 30, 2013 at 6:08 AM, pieper pieper at ifp.tuwien.ac.at wrote: Dear Jihoon Park, I don't have that much of an experience myself with orb, and you give too little information, but my first guess would be that you didn't really call orb and lapwdm. Maybe a few hints where to look can help: Does your dayfile show a call to orb and lapwdm? Did you generate case.indm? Since your case is magnetic you most probably need case.indmc! Do you use w2web? Did you switch on orb and dm there? And finally: Does your ferrite structure REALLY contain 11 inequivalent Fe atoms? Best regards, Martin Pieper On Tue, 29 Jan 2013 09:46:02 -0600, Jihoon Park maximumenergyproduct at gmail.com wrote: Dear Users, I have been trying to see the band gap dependence on Ueff for strontium ferrite. Therefore, three different Ueff were used in case.inorb as below. 1 11 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 3 1 2 4 1 2 5 1 2 6 1 2 7 1 2 8 1 2 9 1 2 10 1 2 11 1 2 1 nsic 0..AFM, 1..SIC, 2..HFM 0.28 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.28 0.00U J 0.28 0.00 0.28 0.00 0.28 0.00 0.28 0.00 0.28 0.00 0.28 0.00 0.28 0.00 0.28 0.00 0.28 0.00 1 11 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 3 1 2 4 1 2 5 1 2 6 1 2 7 1 2 8 1 2 9 1 2 10 1 2 11 1 2 1 nsic 0..AFM, 1..SIC, 2..HFM 0.52 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.52 0.00U J 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 0.52 0.00 1 11 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 2 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 3 1 2 4 1 2 5 1 2 6 1 2 7 1 2 8 1 2 9 1 2 10 1 2 11 1 2 1 nsic 0..AFM, 1..SIC, 2..HFM 0.76 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.76 0.00U J 0.76 0.00 0.76 0.00 0.76 0.00 0.76 0.00 0.76 0.00 0.76 0.00 0.76 0.00 0.76 0.00 0.76 0.00 But, I do not see the band gap changes, even though Dr. Novak has done the same thing and reported that the band gap gets larger if larger Ueff is used PRB 2005. Please give me some idea what I am missing. All my best, Jihoon Park -- Dr. Martin Pieper Karl-Franzens University Experimentalphysik Universit?tsplatz 5 A-8010 Graz Austria Tel. +43-316-380-8564 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20130213/a58db335/attachment.htm
[Wien] Ferrimagnetic calculations
Dear Users, I tried ferrimagnetic calculations with strontium ferrite SrM structures, but the spins always flip back to all up spins, even thought I set the case.inst for up and down spins. And I even tried fixed spin momnet (FSM). I checked the box for FSM for this. Should I change the number in the box? I did '0' and '1' but did not work. When I tried ferrimagnetic calculations with MnBi structures (MnBi is not ferri, but just tried) by changing only case.inst, the spins remained in the original dirrection. Please give me some idea why MnBi work but SrM structure does not work for ferrimagnetic calculations. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120909/ddd5bb01/attachment.htm
[Wien] Virtual-crystal
Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/771547c7/attachment.htm
[Wien] Virtual-crystal
Dear Dr. Gerhard H. Fecher and other users, I am sorry that I send the same question multiple times. I think my account setting has some problems, therefore, I thought that my message was not sent. That's why I tried to send multiple time. Thank you for your answers. All my best, Jihoon Park On Fri, Aug 24, 2012 at 10:27 AM, Jihoon Park maximumenergyproduct at gmail.com wrote: Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/26c62374/attachment.htm
[Wien] Virtual-crystal
Dear Users, If the MULT=2, should I increase NE in case.in2 by 2x? For example, if the original NE is 632 and x = 0.1, the new NE is 632.2? And the transition metals such as Fe, Co, Ni, etc work for VCA? -- If you change for example the electrons at a transition metal atom, then you should change the number of d electrons in case.inst (they are different for each TM atom, and the occupation of d3/2 and d5/2 depends on kind of atom as well as spin polarised or not). I have case.inst file as below, Fe Ar 3 3, 2, 2.0 N 3, 2, 2.0 N 3, -3, 2.5 N 3, -3, 0.0 N 4, -1, 1.0 N 4, -1, 0.5 N If x = 0.1 [MULT=2, Total # of atoms = 64, # of sublattice = 11, particularly the Fe atom above include 12 Fe atoms (This atom has 12 different positions)], should I change the d electrons in the line 3, -3, 2.5 N to 3, -3, 2.6 N? But if so, total increase in electrons = 2.4 (0.1 * 2 f.u. per u.c. * 12 Fe atoms). Then in this case, what it should be? -- Did you check what numbers change in the input files when you go from x=0.0 to x=1.0 (or from one atom to a neighbouring) ? No, I have not checked yet. Should I check it and see what changes and difference? Thank you so much for your help. All my best, Jihoon Park On Fri, Aug 24, 2012 at 1:50 PM, Jihoon Park maximumenergyproduct at gmail.com wrote: Dear Dr. Gerhard H. Fecher and other users, I am sorry that I send the same question multiple times. I think my account setting has some problems, therefore, I thought that my message was not sent. That's why I tried to send multiple time. Thank you for your answers. All my best, Jihoon Park On Fri, Aug 24, 2012 at 10:27 AM, Jihoon Park maximumenergyproduct at gmail.com wrote: Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20120824/572822e0/attachment.htm
[Wien] Virtual-crystal
Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park 2012-08-21 ?? 11:09, Jihoon Park ? ?: Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- Graduate Research Assistant Magnetic Materials and Device Laboratory Department of Electrical and Computer Engineering 101 Houser Hall, Box 870286 The University of Alabama Tuscaloosa, Alabama 35487 Tel (205)348-3759 Fax (205)348-6959
[Wien] Virtual-crystal
Dear Users, I am trying to perform a calculation using virtual-crystal method. I have found the way to do this and it is as below. - run through inil_lapw using default atomic numbers - edit nuclear charges in case.struct - edit corresponding occupancies in case.inst - edit the total number of electrons in case.in2 - run SCF circle But I do not understand a few things. First, I do not know how I should change the occupation number. I have looked up the manual, but still confused. Just say that I want to do x = 0.5 for example, then what should I edit? There are numbers like 1.0, 2.0, 3.0 and so on... Second, if I want to add one more electron in the unit cell (two f.u., therefore x = 0.5), should I just do the # of electron + one in case.in2? For example, if the current # of electrons is 25, should I put the # of electrons as 26? All my best, Jihoon Park -- Graduate Research Assistant Magnetic Materials and Device Laboratory Department of Electrical and Computer Engineering 101 Houser Hall, Box 870286 The University of Alabama Tuscaloosa, Alabama 35487 Tel (205)348-3759 Fax (205)348-6959
[Wien] force theorem
Dear users, The processes to use the 'force theorem' are (i) converge calculation without s-o (ii) using converged non s-o calculation run lapwso, lapw2up/dn for M along symmetry directions. Anisotropy is then given by differences of [:SUMup + :SUMdn] for M along say [001] and [100]. I want to make sure if my understanding is correct. My understanding is (1) do spin polarization calculation first, (2) do LS-coupling calculation with specific spin directions. (3) take the sum of eigenvalues and compare them. Then the difference of the sum of eigenvalues are in Ryd units? And I used k-points of 10,000 for this test run. I want to make sure how many k-points usuallly needed for tetragonal two atoms structures. Thank you in advance. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110610/9cada08a/attachment.htm
[Wien] '12main' - QTL-B.GT.15., Ghostbands, check scf files
Dear users, As I was calculating LSDA+SO, I got the following message. --- '12main' - QTL-B.GT.15., Ghostbands, check scf files --- The case.inso file is --- WFFIL 4 1 0 -10.1.5 0. 0. 1. 1number of atoms for which RLO is added 2 -.497 0.005 atom number, e-lo,de (case.in1), repeat NX times 0 0 0 0 0 --- I have been looking for this, and found that somebody said that this is a computer problem, not program problem. But I am not sure what really caused this problem, and how to solve this problem. Is it possible that kmesh causes this problem? I used tetrahedron integration rather than summation. And another possibility that I am thinking is RMT... Please give me some advice how to solve this problem. Thank you in advance. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110609/a7c6ae8c/attachment.htm
[Wien] Force theorem for MAE
Dear users, The processes to use the 'force theorem' are ** *(i) converge calculation without s-o **(ii) using converged non s-o calculation run lapwso, lapw2up/dn for ** M along symmetry directions. Anisotropy is then given by differences ** of [:SUMup + :SUMdn] for M along say [001] and [100]. * ** *I want to make sure if my understanding is correct.* *My understanding is (1) do spin polarization calculation first, (2) do LS-coupling calculation with specific spin directions. (3) take the sum of eigenvalues and compare them.* ** *Then the difference of the sum of eigenvalues are in Ryd units?* *And I used k-points of 10,000 for this test run. I want to make sure how many k-points usuallly needed for tetragonal two atoms structures.* ** *Thank you in advance.* ** ** *All my best,* *Jihoon Park * -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110606/d10062dc/attachment.htm
[Wien] Magnetic material relaxation, RMT, MAE calculations
Dear Ciao, Thank you for your reply. Your advice was very helpful for me to understand. I have used 10,000 k-points for MnAl calculation. 372,248 is 37 times larger than the k-points that I used. And I did not mean the experimental RMT. I meant changing RMT to fit an experimental K value. So, is it a good number of k-points (~300,000) for 2 to 4 atoms phase to calculated K? And should I do the relaxation for magnetic materials? Somebody say that we do not need it for magnetic materials; simply take an experimental lattice constant. All my best, Jihoon Park To find the magntic anisotropy is a brute force job (see chapter 4.6.4 of the textbook of J K?bler, Theory of itinerant electron magnetism), that means you need really many k-points (The question is what is many ? As answer from experience I would say: If you think you have enough then just take a lot more ! There is an example in K?blers book where Halilov used 372 248 k-points in the full Brillouinn zone.) So how many k-points did you use ? There is another thing one should keep in mind, some experimental values may be influenced by the shape anisotropy of the sample that was used (unfortunately in many experimental work not enough information is given). MnAl has a rich binary phase diagramm, are you shure that the experimental values are for a single phase sample ? What do you mean with experimental RMT ? There is some older LEED theory where the muffin tin radii were calculated from the energy dependence of low energy electron diffraction pattern. I guess that these have nothing to do with the RMT you set in Wien2k. Ciao Gerhard Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz Von: wien-bounces at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien[wien-bounces at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien]quot; im Auftrag von quot;Jihoon Park [jpark61 at crimson.ua.eduhttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ] Gesendet: Samstag, 4. Juni 2011 04:37 Bis: wien at zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Betreff: [Wien] Magnetic material relaxation, RMT, MAE calculations Dear users, I am really wondering if we have to relax structure everytime when calculating magnetic materials. When relaxed, the magnetic properties, especially K value, become too far from experimental data; K value calculated from not relaxed structure is also far from the experimental one. I tried force theorem as well, but that is still far from the experimental data too. Everytime my calculated K value is reversed. For example, energies for 001 and 100 are compared and used to calculate K. But I do not understand why the energy for 100 is lower than that of 001. Experimentally, 001 is stable for MnAl. And another qeustion is about RMT. Is it okay to change RMT to fit experimental data? I tried several times to fit experimental one, but still question myself if that is okay. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110604/81ae36cc/attachment.htm
[Wien] Magnetic material relaxation, RMT, MAE calculations
Dear users, I am really wondering if we have to relax structure everytime when calculating magnetic materials. When relaxed, the magnetic properties, especially K value, become too far from experimental data; K value calculated from not relaxed structure is also far from the experimental one. I tried force theorem as well, but that is still far from the experimental data too. Everytime my calculated K value is reversed. For example, energies for 001 and 100 are compared and used to calculate K. But I do not understand why the energy for 100 is lower than that of 001. Experimentally, 001 is stable for MnAl. And another qeustion is about RMT. Is it okay to change RMT to fit experimental data? I tried several times to fit experimental one, but still question myself if that is okay. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110603/57277182/attachment.htm
[Wien] patent
Dear wien, I am wondering if there is any regulations about writing a patent using WIEN2k. Please let me know as soon as possible. Thank you. All my best, Jihoon Park -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110110/f8b72c00/attachment.htm
