Re: [Wien] electronoccupancy in dmatup/dn
Dear Prof. P. Blaha I apologies for my basic knowledge, I am new to this field and I accept that I have many things to learn. I try my best to learn all these correctly. I checked the DOS in my scf-sp and hubbard-U added case. In runsp_lapw, it is metallic and conduction bands are dominated by f-electrons only, and it doesn't show any f-electron in valance band. the QTL001and QTL002 are; :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.9965 2.0077 5.1500 0.5380 0.7525 0.7120 0.7040 1.0287 1.1474 1.0191 1.0006 1.0300 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.9876 2.0052 5.1575 0.5790 0.7022 0.7209 0.7028 1.0530 1.0304 1.0279 1.0188 1.0203 in runsp_lapw -orb case: Still metal. But there are f-bands in both valance and conduction bands now :PCS001: PARTIAL CHARGES SPHERE = 1 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL001: 0.9077 2.13283 5.1590 0.3702 0.7082 0.7452 0.7073 1.1299 1.0491 1.0198 1.0193 1.0390 :PCS002: PARTIAL CHARGES SPHERE = 2 S,P,D,F,PX,PY,PZ,D-Z2,D-X2Y2,D-XY,D-XZ,D-YZ :QTL002: 0.9154 2.1210 5.1754 0.5125 0.7100 0.7008 0.7116 1.1582 1.0402 1.0320 1.0218 1.0239 In both runsp_lapw and orb cases, I couldn't see d-orbital contribution in DOS. Thank you Prasad On Thursday, August 1, 2019, 12:32:52 a.m. CST, Peter Blaha wrote: I guess you should first "understand" the results of a calculation, before you start to experiment with more complicated tasks. After runsp_lapw you saved the calculation. What was the result of this calculation ??? Was it an insulator ?? Did you plot a DOS (also partial DOS including U-f states ? Where are the 5f states ? What was the occupation of the U-5f states (:QTL0XX line in the saved scf file). If even a GGA calculation gives "zero" (or very small) 5f occupation, a GGA+U calculation can ONLY give you even smaller occupation, since a filling of less than 0.5 e/orbital will shift these states further up with GGA+U. How much did the gap change with U ?? How are the occupations ?? I don't think that at least for your U6+ there is anything to play. For the U+5 it could be different, but again, first one would need more info in order to be able to guide you. Am 31.07.2019 um 18:27 schrieb prasad jayasena: > Dear experts > > I am trying a test case to learn the correct procedure to check local minima. > Dear experts > > I am sending this followup questions related to my previous post on " > electron occupancy in dmatup/dn" in the mailing list. > > > In the firt step I finished a "runsp_lapw" and saved. I checked > case.dmatup/dn and they were empty. > Then "runsp_lapw -orb -dm" is employed. > > the dmatup/dn both have values similar to the one in my previous email. I > believe this work flow is corresponding to a random localization. > > I appreciate your support on following questions: > > (1) > If I want to fix initial density matrix, is this the correct place to do it? > Is the only file I have to edit case.dmatup/dn? > > Or, do I have to do that without trying a random PBE+U as I have done? But > in that case since the case.dmatup/dn from PBE is empty, I wonder how to > create that file correctly. > > (2) > If I need to include Spin orbital coupling, how I should proceed after this? > > (3) > In my case I expected to have d-orbital electrons. But I do not see them in > the case.dmatup/dn. Are there any special flow to find d-matrix in the output? > > Thank you in advance > > Prasad > ___ > 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 > -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] electronoccupancy in dmatup/dn
Dear professor Thank you for your directions sir. I will try to understand this procedure. Prasad On Wednesday, July 31, 2019, 5:08:34 p.m. CST, Laurence Marks wrote: N.B., I should of course have said Hermitian, not symmetric. N.N.B., the extension to include spin-orbit is simple. On Wed, Jul 31, 2019 at 11:24 PM Laurence Marks wrote: A little math/analysis may be helpful -- with the caveat that this is my interpretation and I am currently on travel. The density matrix (ignoring spin-orbit for simplicity) "D" is a conjugate symmetric MxM matrix, M=5 for d electrons. From standard linear algebra it can be decomposed as D = U^T L U where "U" is the MxM unitary matrix of eigenvectors, and "L" is the diagonal eigenvalue matrix. You can interpret the different eigenvectors as pseudo orbitals of the different p, d, f, and the eigenvalues as the occupancies. (Think about this please.) The total d (or p, f) occupancy is the sum of the eigenvalues which is equal to the trace of D. A small fortran, C or some other code such as matlab etc can be used to generate U & L. One can setup different density matrices by choosing different L values, and recreating D. As Fabien said before one would use this in a +U method to setup the values then run some cycles with fixed +U (i.e. -orbc) to establish the particular spin state. Then let it run normally to see if the spin state is stable. (One can also do this with -eece but it is trickier.) You can either do this choosing your L values by hand, or even using a random number generator to Monte Carlo explore the spin space. (I did this once for 4f electrons.) Warning: this is not completely trivial and you need to know how to manipulate Wien2k, not just run it blackbox. N.B., I suggested some time ago adding the decomposition to (I think) lapwdm, but did not push. Any scientist who uses Wien2k should be capable of doing this analysis themselves. On Wed, Jul 31, 2019 at 5:29 PM prasad jayasena wrote: Dear experts I am trying a test case to learn the correct procedure to check local minima. Dear experts I am sending this followup questions related to my previous post on " electron occupancy in dmatup/dn" in the mailing list. In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn and they were empty. Then "runsp_lapw -orb -dm" is employed. the dmatup/dn both have values similar to the one in my previous email. I believe this work flow is corresponding to a random localization. I appreciate your support on following questions: (1) If I want to fix initial density matrix, is this the correct place to do it? Is the only file I have to edit case.dmatup/dn? Or, do I have to do that without trying a random PBE+U as I have done? But in that case since the case.dmatup/dn from PBE is empty, I wonder how to create that file correctly. (2) If I need to include Spin orbital coupling, how I should proceed after this? (3) In my case I expected to have d-orbital electrons. But I do not see them in the case.dmatup/dn. Are there any special flow to find d-matrix in the output? Thank you in advance Prasad ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JsiPLhhnGY5vWjIHSTaErXCmOUvmmcdRuaraV6JWK24&s=Ja--Kl05WF99HyMK2Quj7Vyc9Du2dPeJS3oF5nd85vA&e= SEARCH the MAILING-LIST at: https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JsiPLhhnGY5vWjIHSTaErXCmOUvmmcdRuaraV6JWK24&s=t-_GN5vjxe2Z9BCic3AZSLz1Rz8lTy19azdsfr7982E&e= -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.eduCorrosion 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 -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.eduCorrosion 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___ 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/
Re: [Wien] electronoccupancy in dmatup/dn
I guess you should first "understand" the results of a calculation, before you start to experiment with more complicated tasks. After runsp_lapw you saved the calculation. What was the result of this calculation ??? Was it an insulator ?? Did you plot a DOS (also partial DOS including U-f states ? Where are the 5f states ? What was the occupation of the U-5f states (:QTL0XX line in the saved scf file). If even a GGA calculation gives "zero" (or very small) 5f occupation, a GGA+U calculation can ONLY give you even smaller occupation, since a filling of less than 0.5 e/orbital will shift these states further up with GGA+U. How much did the gap change with U ?? How are the occupations ?? I don't think that at least for your U6+ there is anything to play. For the U+5 it could be different, but again, first one would need more info in order to be able to guide you. Am 31.07.2019 um 18:27 schrieb prasad jayasena: Dear experts I am trying a test case to learn the correct procedure to check local minima. Dear experts I am sending this followup questions related to my previous post on " electron occupancy in dmatup/dn" in the mailing list. In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn and they were empty. Then "runsp_lapw -orb -dm" is employed. the dmatup/dn both have values similar to the one in my previous email. I believe this work flow is corresponding to a random localization. I appreciate your support on following questions: (1) If I want to fix initial density matrix, is this the correct place to do it? Is the only file I have to edit case.dmatup/dn? Or, do I have to do that without trying a random PBE+U as I have done? But in that case since the case.dmatup/dn from PBE is empty, I wonder how to create that file correctly. (2) If I need to include Spin orbital coupling, how I should proceed after this? (3) In my case I expected to have d-orbital electrons. But I do not see them in the case.dmatup/dn. Are there any special flow to find d-matrix in the output? Thank you in advance Prasad ___ 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 -- -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/tc_blaha- ___ 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] electronoccupancy in dmatup/dn
N.B., I should of course have said Hermitian, not symmetric. N.N.B., the extension to include spin-orbit is simple. On Wed, Jul 31, 2019 at 11:24 PM Laurence Marks wrote: > A little math/analysis may be helpful -- with the caveat that this is my > interpretation and I am currently on travel. > > The density matrix (ignoring spin-orbit for simplicity) "D" is a conjugate > symmetric MxM matrix, M=5 for d electrons. From standard linear algebra it > can be decomposed as > > D = U^T L U > > where "U" is the MxM unitary matrix of eigenvectors, and "L" is the > diagonal eigenvalue matrix. You can interpret the different eigenvectors as > pseudo orbitals of the different p, d, f, and the eigenvalues as the > occupancies. (Think about this please.) The total d (or p, f) occupancy is > the sum of the eigenvalues which is equal to the trace of D. > > A small fortran, C or some other code such as matlab etc can be used to > generate U & L. > > One can setup different density matrices by choosing different L values, > and recreating D. As Fabien said before one would use this in a +U method > to setup the values then run some cycles with fixed +U (i.e. -orbc) to > establish the particular spin state. Then let it run normally to see if the > spin state is stable. (One can also do this with -eece but it is trickier.) > You can either do this choosing your L values by hand, or even using a > random number generator to Monte Carlo explore the spin space. (I did this > once for 4f electrons.) > > Warning: this is not completely trivial and you need to know how to > manipulate Wien2k, not just run it blackbox. > > N.B., I suggested some time ago adding the decomposition to (I think) > lapwdm, but did not push. Any scientist who uses Wien2k should be capable > of doing this analysis themselves. > > On Wed, Jul 31, 2019 at 5:29 PM prasad jayasena > wrote: > >> Dear experts >> >> I am trying a test case to learn the correct procedure to check local >> minima. >> Dear experts >> >> I am sending this followup questions related to my previous post on " >> electron occupancy in dmatup/dn" in the mailing list. >> >> >> In the firt step I finished a "runsp_lapw" and saved. I checked >> case.dmatup/dn and they were empty. >> Then "runsp_lapw -orb -dm" is employed. >> >> the dmatup/dn both have values similar to the one in my previous email. I >> believe this work flow is corresponding to a random localization. >> >> I appreciate your support on following questions: >> >> (1) >> If I want to fix initial density matrix, is this the correct place to do >> it? Is the only file I have to edit case.dmatup/dn? >> >> Or, do I have to do that without trying a random PBE+U as I have done? >> But in that case since the case.dmatup/dn from PBE is empty, I wonder how >> to create that file correctly. >> >> (2) >> If I need to include Spin orbital coupling, how I should proceed after >> this? >> >> (3) >> In my case I expected to have d-orbital electrons. But I do not see them >> in the case.dmatup/dn. Are there any special flow to find d-matrix in the >> output? >> >> Thank you in advance >> >> Prasad >> ___ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at >> >> https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JsiPLhhnGY5vWjIHSTaErXCmOUvmmcdRuaraV6JWK24&s=Ja--Kl05WF99HyMK2Quj7Vyc9Du2dPeJS3oF5nd85vA&e= >> SEARCH the MAILING-LIST at: >> https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JsiPLhhnGY5vWjIHSTaErXCmOUvmmcdRuaraV6JWK24&s=t-_GN5vjxe2Z9BCic3AZSLz1Rz8lTy19azdsfr7982E&e= >> > > > -- > 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 > -- 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 ___ 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] electronoccupancy in dmatup/dn
A little math/analysis may be helpful -- with the caveat that this is my interpretation and I am currently on travel. The density matrix (ignoring spin-orbit for simplicity) "D" is a conjugate symmetric MxM matrix, M=5 for d electrons. From standard linear algebra it can be decomposed as D = U^T L U where "U" is the MxM unitary matrix of eigenvectors, and "L" is the diagonal eigenvalue matrix. You can interpret the different eigenvectors as pseudo orbitals of the different p, d, f, and the eigenvalues as the occupancies. (Think about this please.) The total d (or p, f) occupancy is the sum of the eigenvalues which is equal to the trace of D. A small fortran, C or some other code such as matlab etc can be used to generate U & L. One can setup different density matrices by choosing different L values, and recreating D. As Fabien said before one would use this in a +U method to setup the values then run some cycles with fixed +U (i.e. -orbc) to establish the particular spin state. Then let it run normally to see if the spin state is stable. (One can also do this with -eece but it is trickier.) You can either do this choosing your L values by hand, or even using a random number generator to Monte Carlo explore the spin space. (I did this once for 4f electrons.) Warning: this is not completely trivial and you need to know how to manipulate Wien2k, not just run it blackbox. N.B., I suggested some time ago adding the decomposition to (I think) lapwdm, but did not push. Any scientist who uses Wien2k should be capable of doing this analysis themselves. On Wed, Jul 31, 2019 at 5:29 PM prasad jayasena wrote: > Dear experts > > I am trying a test case to learn the correct procedure to check local > minima. > Dear experts > > I am sending this followup questions related to my previous post on " > electron occupancy in dmatup/dn" in the mailing list. > > > In the firt step I finished a "runsp_lapw" and saved. I checked > case.dmatup/dn and they were empty. > Then "runsp_lapw -orb -dm" is employed. > > the dmatup/dn both have values similar to the one in my previous email. I > believe this work flow is corresponding to a random localization. > > I appreciate your support on following questions: > > (1) > If I want to fix initial density matrix, is this the correct place to do > it? Is the only file I have to edit case.dmatup/dn? > > Or, do I have to do that without trying a random PBE+U as I have done? > But in that case since the case.dmatup/dn from PBE is empty, I wonder how > to create that file correctly. > > (2) > If I need to include Spin orbital coupling, how I should proceed after > this? > > (3) > In my case I expected to have d-orbital electrons. But I do not see them > in the case.dmatup/dn. Are there any special flow to find d-matrix in the > output? > > Thank you in advance > > Prasad > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > > https://urldefense.proofpoint.com/v2/url?u=http-3A__zeus.theochem.tuwien.ac.at_mailman_listinfo_wien&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JsiPLhhnGY5vWjIHSTaErXCmOUvmmcdRuaraV6JWK24&s=Ja--Kl05WF99HyMK2Quj7Vyc9Du2dPeJS3oF5nd85vA&e= > SEARCH the MAILING-LIST at: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.mail-2Darchive.com_wien-40zeus.theochem.tuwien.ac.at_index.html&d=DwICAg&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=JsiPLhhnGY5vWjIHSTaErXCmOUvmmcdRuaraV6JWK24&s=t-_GN5vjxe2Z9BCic3AZSLz1Rz8lTy19azdsfr7982E&e= > -- 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 ___ 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] electronoccupancy in dmatup/dn
Dear experts I am trying a test case to learn the correct procedure to check local minima. Dear experts I am sending this followup questions related to my previous post on " electron occupancy in dmatup/dn" in the mailing list. In the firt step I finished a "runsp_lapw" and saved. I checked case.dmatup/dn and they were empty. Then "runsp_lapw -orb -dm" is employed. the dmatup/dn both have values similar to the one in my previous email. I believe this work flow is corresponding to a random localization. I appreciate your support on following questions: (1) If I want to fix initial density matrix, is this the correct place to do it? Is the only file I have to edit case.dmatup/dn? Or, do I have to do that without trying a random PBE+U as I have done? But in that case since the case.dmatup/dn from PBE is empty, I wonder how to create that file correctly. (2) If I need to include Spin orbital coupling, how I should proceed after this? (3) In my case I expected to have d-orbital electrons. But I do not see them in the case.dmatup/dn. Are there any special flow to find d-matrix in the output? Thank you in advance Prasad ___ 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
