[Wien] orbital moment-mBJ
Dear Wein users I am using mBJ potential to perform spin-polarised calculations on a perovskite structure. The scf file shows spin magnetic moment. Can I have the info about its orbital moment also using "runsp" command as I have used or I need to give some more command . Please reply Regards -- *Komal* ___ 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] spin configuration for charge state
Dear Prof. Peter and Laurence, I am really thankful for your valuable suggestions. *Prof. Laurence::* These are the bond-valence sums, I am getting Atom 1 equiv 1 Sr Bond-Valence Sum 2.402.58 Atom 2 equiv 1 Co Bond-Valence Sum 3.033.20 Atom 3 equiv 1 O O1 Bond-Valence Sum 2.252.39 Atom 4 equiv 1 O O2 Bond-Valence Sum 1.671.78 Please tell the two values in each line. Can I now say that these are the valence state for respective atom. If it is so, why for Co it is not 4 *Prof. Peter:: * I tried to stabilize a "high-spin" state for Co by changing the 0.8 on spin-dn to 0.2, and the 0.59 to 0.9 in spin-up. For Co up spin 0.89437 0.0 0.0 0.0 -0.04204 0.0 0.93434 0.0 0.0 0.0 0.0 0.0 0.91726 0.0 0.0 0.0 0.0 0.0 0.93434 0.0 -0.04204 0.0 0.0 0.0 0.89437 Total spin moment: 4.57467 For Co dn spin 0.34200 0.0 0.0 0.0 -0.05202 0.0 0.33947 0.0 0.0 0.0 0.0 0.0 0.34654 0.0 0.0 0.0 0.0 0.0 0.33947 0.0 -0.05202 0.0 0.0 0.0 0.34200 Total spin moment: 1.70947 Total energy is 516 meV greater than the previous case. SPIN MAGNETIC MOMENTS OF MIXED CHARGE DENSITY INTERSTITIAL =0.14578 Sr =0.00800 Co =2.89880 O1 =0.23087 O2 =0.17575 total moment in the CELL =3.87383 Looking at the moments, can I say Co is in high spin state, as the moment is still low than its actual theoretical high spin moment (~5 muB). Thanks and Regards On Tue, May 10, 2016 at 5:24 PM, Komal Bapna <komal.ba...@gmail.com> wrote: > Dear Prof. Peter > Thank you for your kind reply.. > > The Density matrix for Co up spin is.. > 0.84607 0.0 0.0 0.0 -0.08661 > 0.0 0.92206 0.0 0.0 0.0 > 0.0 0.0 0.59673 0.0 0.0 > 0.0 0.0 0.0 0.92206 0.0 > -0.08661 0.0 0.0 0.0 0.84607 > Total electrons: 4.13298 > > and Density matrix for Co dn spin is: > 0.20583 0.0 0.0 0.0 0.06263 > 0.0 0.80064 0.0 0.0 0.0 > 0.0 0.0 0.25923 0.0 0.0 > 0.0 0.0 0.0 0.80064 0.0 > 0.06263 0.0 0.0 0.0 0.20583 > Total electrons: 2.27217 > > This gives me the net spin moment of 1.86 muB on Co. > > I understood by changing the occupancies we can change the spin state. > Still I am confused whether I can use these occupation numbers of electrons > in the respective orbitals to find the spin state of Co.Here, total number > of electrons is 6.4, 1.4 electrons higher than the expected value for Co4+ > ion. I may consider the extra electrons due to the bonding of Co-O bonds. > But, I am really unable to calculate the spin state from the present > configuration. Please suggest how to calculate spin state for the given > configuration, so that I can modify further. > > Thanks and Regards > > On Mon, May 9, 2016 at 3:59 PM, Komal Bapna <komal.ba...@gmail.com> wrote: > >> Sir, >> >> Its true that we can not generate "ionic" electron density with >> lstart/dstart. When I tried to modify .inst file according to the Co4+ ionic >> state, it showed error. >> >> My query is that how can we generate spin state configuration for such an >> ionic state, it spin states for Co and Co4+ are different and accordingly >> the magnetic moments. >> >> >> Please suggest. >> >> >> Thanks >> >> >> On Fri, May 6, 2016 at 3:18 PM, Komal Bapna <komal.ba...@gmail.com> >> wrote: >> >>> Dear Wien users >>> >>> I am working on Sr2CoO4. Here I wanted to study the system with different >>> spin state configuration of Co4+, which is known to be valence state of Co >>> in this system. I could understand how to create: >>>(a) High-spin configuration >>>(b) Intermediate spin configuration >>>(c) Low-spin configuration >>> for the given Co atoms in the .inst file as >>> >>> Co >>> Ar 3 >>> 3, 2,2.0 N >>> 3, 2,2.0 N >>> 3,-3,3.0 N >>> 3,-3,0.0 N >>> 4,-1,1.0 N >>> 4,-1,1.0 N (for HS state) >>> and >>> Co >>> Ar 3 >>> 3, 2,2.0 N >>> 3, 2,2.0 N >>> 3,-3,2.0 N >>> 3,-3,1.0 N >>> 4,-1,1.0 N >>> 4,-1,1.0 N (for IS state) >>> >>> >>> But my query is that
Re: [Wien] spin configuration for charge state
Dear Prof. Peter Thank you for your kind reply.. The Density matrix for Co up spin is.. 0.84607 0.0 0.0 0.0 -0.08661 0.0 0.92206 0.0 0.0 0.0 0.0 0.0 0.59673 0.0 0.0 0.0 0.0 0.0 0.92206 0.0 -0.08661 0.0 0.0 0.0 0.84607 Total electrons: 4.13298 and Density matrix for Co dn spin is: 0.20583 0.0 0.0 0.0 0.06263 0.0 0.80064 0.0 0.0 0.0 0.0 0.0 0.25923 0.0 0.0 0.0 0.0 0.0 0.80064 0.0 0.06263 0.0 0.0 0.0 0.20583 Total electrons: 2.27217 This gives me the net spin moment of 1.86 muB on Co. I understood by changing the occupancies we can change the spin state. Still I am confused whether I can use these occupation numbers of electrons in the respective orbitals to find the spin state of Co.Here, total number of electrons is 6.4, 1.4 electrons higher than the expected value for Co4+ ion. I may consider the extra electrons due to the bonding of Co-O bonds. But, I am really unable to calculate the spin state from the present configuration. Please suggest how to calculate spin state for the given configuration, so that I can modify further. Thanks and Regards On Mon, May 9, 2016 at 3:59 PM, Komal Bapna <komal.ba...@gmail.com> wrote: > Sir, > > Its true that we can not generate "ionic" electron density with > lstart/dstart. When I tried to modify .inst file according to the Co4+ ionic > state, it showed error. > > My query is that how can we generate spin state configuration for such an > ionic state, it spin states for Co and Co4+ are different and accordingly the > magnetic moments. > > > Please suggest. > > > Thanks > > > On Fri, May 6, 2016 at 3:18 PM, Komal Bapna <komal.ba...@gmail.com> wrote: > >> Dear Wien users >> >> I am working on Sr2CoO4. Here I wanted to study the system with different >> spin state configuration of Co4+, which is known to be valence state of Co >> in this system. I could understand how to create: >>(a) High-spin configuration >>(b) Intermediate spin configuration >>(c) Low-spin configuration >> for the given Co atoms in the .inst file as >> >> Co >> Ar 3 >> 3, 2,2.0 N >> 3, 2,2.0 N >> 3,-3,3.0 N >> 3,-3,0.0 N >> 4,-1,1.0 N >> 4,-1,1.0 N (for HS state) >> and >> Co >> Ar 3 >> 3, 2,2.0 N >> 3, 2,2.0 N >> 3,-3,2.0 N >> 3,-3,1.0 N >> 4,-1,1.0 N >> 4,-1,1.0 N (for IS state) >> >> >> But my query is that .inst file takes Co as neutral atom (9 >> electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, >> I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is >> revealed from .inst file now. >> >> Please suggest me how to give spin state for Co4+ for this system. >> >> >> Thanks >> >> >> >> -- >> *Komal* >> > > > > -- > *Komal* > -- *Komal* ___ 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] spin configuration for charge state
Sir, Its true that we can not generate "ionic" electron density with lstart/dstart. When I tried to modify .inst file according to the Co4+ ionic state, it showed error. My query is that how can we generate spin state configuration for such an ionic state, it spin states for Co and Co4+ are different and accordingly the magnetic moments. Please suggest. Thanks On Fri, May 6, 2016 at 3:18 PM, Komal Bapna <komal.ba...@gmail.com> wrote: > Dear Wien users > > I am working on Sr2CoO4. Here I wanted to study the system with different > spin state configuration of Co4+, which is known to be valence state of Co in > this system. I could understand how to create: >(a) High-spin configuration >(b) Intermediate spin configuration >(c) Low-spin configuration > for the given Co atoms in the .inst file as > > Co > Ar 3 > 3, 2,2.0 N > 3, 2,2.0 N > 3,-3,3.0 N > 3,-3,0.0 N > 4,-1,1.0 N > 4,-1,1.0 N (for HS state) > and > Co > Ar 3 > 3, 2,2.0 N > 3, 2,2.0 N > 3,-3,2.0 N > 3,-3,1.0 N > 4,-1,1.0 N > 4,-1,1.0 N (for IS state) > > > But my query is that .inst file takes Co as neutral atom (9 > electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, > I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is > revealed from .inst file now. > > Please suggest me how to give spin state for Co4+ for this system. > > > Thanks > > > > -- > *Komal* > -- *Komal* ___ 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] spin configuration for charge state
Dear Wien users I am working on Sr2CoO4. Here I wanted to study the system with different spin state configuration of Co4+, which is known to be valence state of Co in this system. I could understand how to create: (a) High-spin configuration (b) Intermediate spin configuration (c) Low-spin configuration for the given Co atoms in the .inst file as Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,1.0 N (for HS state) and Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N (for IS state) But my query is that .inst file takes Co as neutral atom (9 electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is revealed from .inst file now. Please suggest me how to give spin state for Co4+ for this system. Thanks -- *Komal* ___ 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] mBJ
Dear Wien users, I am working on a half metallic system consisting of transition metal elements where there are DOS for one type of spins and gap at Ef for other spin. Is it a good idea to use mBJ+U for such systems over other potentials? Please suggest. -- *Komal* ___ 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] query related to spin state
Dear Wien users I am working on Sr2CoO4. Here I wanted to study the system with different spin state configuration of Co4+, which is known to be valence state of Co in this system. I could understand how to create: (a) High-spin configuration (b) Intermediate spin configuration (c) Low-spin configuration for the given Co atoms in the .inst file as Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,3.0 N 3,-3,0.0 N 4,-1,1.0 N 4,-1,1.0 N (for HS state) and Co Ar 3 3, 2,2.0 N 3, 2,2.0 N 3,-3,2.0 N 3,-3,1.0 N 4,-1,1.0 N 4,-1,1.0 N (for IS state) But my query is that .inst file takes Co as neutral atom (9 electrons:3d74s2) and accordingly its spin state. As if Co were in 4+ state, I would have 5 electrons in 3d state (3d54s0) rather 9 electrons as is revealed from .inst file now. I think it would make some Please suggest me how to give spin state for Co4+ for this system. Thanks -- *Komal* ___ 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] Non-magnetic calculations
Dear Wien users I want to get the non-magnetic ground state of a system. I am not able to find if there is any difference between run_lapw and runsp_c_lapw commands. Which command I should use. Regards ___ 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] how to generate supercell of 14 atoms
Dear Wein users I have a unit cell with formula A2BO4 (7 atoms). I need to dope 25% of C at A site (A1.5C0.5BO4). To get required composition I need to generate 14 atoms in supercell. While trying to generate supercell in Wein2K, only possible number of atoms (6, 8, 16, 32, 24, 48 atoms) can be generated. Q-1 How to generate a supercell having 14 atoms or multiple of it? Q-2 Using existing possibility to generate a supercell, can I have composition A1.5C0.5BO4? Kindly help me. With Regards ___ 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
