Re: [Wien] how to define new z and x axis in case.qtl file by visualizing structure
But in that case you will NOT get the splitting given in that paper, but an approximate eg/t2g splitting. The a1g (d-z2) orbital in V2O3 does NOT point towards an oxygen, but in between 3 oxygens. Am 09.04.2020 um 03:48 schrieb Wasim Raja Mondal: Dear All, Anybody have defined x and z axis such that d orbital come close to oxygen lob. How can I do that after observing polyhedral data. For example, I am giving an example of V atom surrounded by oxygen polyhedral Bond: l(V3-O4) = 2.11146(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 8 O4 O 0.55347 0.75000 1.05347 ( 0, 0, 1)+ x, y, z Bond: l(V3-O1) = 2.11146(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 5 O1 O -0.05347 0.75000 0.75000 (-1, 0, 0)+ x, y, z Bond: l(V3-O2) = 2.01618(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 6 O2 O 0.44653 0.25000 0.94653 ( 0, 0, 0)+ x, y, z Bond: l(V3-O5) = 2.01617(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 9 O5 O 0.05347 0.25000 1.25000 ( 0, 0, 1)+ x, y, z Bond: l(V3-O6) = 2.11146(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 10 O6 O 0.25000 0.75000 0.44653 ( 0, 0, 0)+ x, y, z Thanks Wasim ___ 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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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] how to define new z and x axis in case.qtl file by visualizing structure
Dear All, how to take h,k,l for arbitrary direction for defining x and z axis in distorted structure as given in my previous mail. If anybody has experience in doing calculation such distorted structure, please let me know. Regards Wasim On Wed, Apr 8, 2020 at 9:48 PM Wasim Raja Mondal wrote: > Dear All, > Anybody have defined x and z axis such that d orbital come > close to oxygen lob. How can I do that after observing polyhedral data. For > example, I am giving an example of V atom surrounded by oxygen > polyhedral > > Bond: l(V3-O4) = 2.11146(0) Å > >3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z > >8 O4 O 0.55347 0.75000 1.05347 ( 0, 0, 1)+ x, y, z > > > > > Bond: l(V3-O1) = 2.11146(0) Å > >3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z > >5 O1 O -0.05347 0.75000 0.75000 (-1, 0, 0)+ x, y, z > > > > Bond: l(V3-O2) = 2.01618(0) Å > >3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z > >6 O2 O 0.44653 0.25000 0.94653 ( 0, 0, 0)+ x, y, z > > > Bond: l(V3-O5) = 2.01617(0) Å > >3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z > >9 O5 O 0.05347 0.25000 1.25000 ( 0, 0, 1)+ x, y, z > > > > Bond: l(V3-O6) = 2.11146(0) Å > >3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z > > 10 O6 O 0.25000 0.75000 0.44653 ( 0, 0, 0)+ x, y, z > > > > Thanks > > Wasim > > ___ 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 define new z and x axis in case.qtl file by visualizing structure
Dear All, Anybody have defined x and z axis such that d orbital come close to oxygen lob. How can I do that after observing polyhedral data. For example, I am giving an example of V atom surrounded by oxygen polyhedral Bond: l(V3-O4) = 2.11146(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 8 O4 O 0.55347 0.75000 1.05347 ( 0, 0, 1)+ x, y, z Bond: l(V3-O1) = 2.11146(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 5 O1 O -0.05347 0.75000 0.75000 (-1, 0, 0)+ x, y, z Bond: l(V3-O2) = 2.01618(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 6 O2 O 0.44653 0.25000 0.94653 ( 0, 0, 0)+ x, y, z Bond: l(V3-O5) = 2.01617(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 9 O5 O 0.05347 0.25000 1.25000 ( 0, 0, 1)+ x, y, z Bond: l(V3-O6) = 2.11146(0) Å 3 V3 V 0.14898 0.44693 0.85102 ( 0, 0, 0)+ x, y, z 10 O6 O 0.25000 0.75000 0.44653 ( 0, 0, 0)+ x, y, z Thanks Wasim ___ 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] Treating 4f states as core
Your Yb are ferromagnetic, not AFM, therefore MMTOT=2 Most likely you started the GGA+U with some wrong configuration and the corresponding dmat drives it FM. Make a new directory, copy struct and inst file (make sure, all atoms are non-magnetic except Yb and Fe, both with the proper AFM order. runsp(no -orb) check magnetic structure, if correct runsp -orb Am 08.04.2020 um 11:36 schrieb Ali Baghizhadeh: Dear Prof. Blaha Thank you for your comments. Two Fe ions have opposite spins, and the same for two Yb ions. My calculation gets even worse when I use non-magnetic Sc doping into Yb sites (4 atoms of Sc and 2 atoms of Yb). The MMTxxx is not right for Yb ions and does not matter if I choose opposite spins or same direction. Following is the MMTxxx from case.scfm and the case.inst for Yb ions. I used LDA+U on both Fe 3d (5 ev) and Yb 4f (7 ev or 8 ev). I ma not sure my problem comes back to 4f valance / core states selection or something else? Thank you very much Ali //:MMI001: MAGNETIC MOMENT IN SPHERE 1 = 0.96882 Yb up / :MMI002: MAGNETIC MOMENT IN SPHERE 2 = 0.97094 Yb down :MMI003: MAGNETIC MOMENT IN SPHERE 3 = 0.00206 Sc :MMI004: MAGNETIC MOMENT IN SPHERE 4 = -0.00049 Sc :MMI005: MAGNETIC MOMENT IN SPHERE 5 = -0.00044 Sc :MMI006: MAGNETIC MOMENT IN SPHERE 6 = -0.01014 Sc :MMI007: MAGNETIC MOMENT IN SPHERE 7 = 4.09590 Fe up :MMI008: MAGNETIC MOMENT IN SPHERE 8 = -0.06864 O :MMI009: MAGNETIC MOMENT IN SPHERE 9 = 0.08810 O :MMI010: MAGNETIC MOMENT IN SPHERE 10 = -0.11186 O :MMI011: MAGNETIC MOMENT IN SPHERE 11 = 0.13467 O :MMI012: MAGNETIC MOMENT IN SPHERE 12 = -0.26836 O :MMI013: MAGNETIC MOMENT IN SPHERE 13 = 0.25931 O :MMI014: MAGNETIC MOMENT IN SPHERE 14 = -0.27705 O :MMI015: MAGNETIC MOMENT IN SPHERE 15 = -0.27571 O :MMI016: MAGNETIC MOMENT IN SPHERE 16 = 0.27321 O :MMI017: MAGNETIC MOMENT IN SPHERE 17 = 0.27358 O :MMI018: MAGNETIC MOMENT IN SPHERE 18 = -4.10554 Fe dn// / / / /case.inst File for Yb ions/ // Yb Xe 4 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,3.0 N 5, 2,1.0 N 5, 2,0.0 N 6,-1,1.0 N 6,-1,1.0 N Yb Xe 4 4, 3,3.0 N 4, 3,3.0 N 4,-4,3.0 N 4,-4,4.0 N 5, 2,0.0 N 5, 2,1.0 N 6,-1,1.0 N 6,-1,1.0 N// *From:* Wien on behalf of Peter Blaha *Sent:* Tuesday, April 7, 2020 8:00 PM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] Treating 4f states as core First of all you have to check your :MMIxxx values. Are the Yb magnetic ??? Do they have opposite spin ?? Do the Fe atoms have opposite spin ?? I guess it is more likely that your definition of an AFM structure or the starting case.inst file is not correct. PS: You can NOT create open-core calculations with init_lapw. You have to edit case.in1,2,c by hand. For this you have to "understand" the input. Am 07.04.2020 um 20:05 schrieb Ali Baghizhadeh: Dear Users of Wien2K I am doing spin polarized calculation of h-YbFeO3 with Fe ions as antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap, even with U =7 ev, the band gap is very narrow and MMT becomes as large as 2 (no matter if two Yb ions are AFM or FM). As I read in mailing list, I may force Yb 4f orbitals to be core stateto resolve large magnetic moments. To do so I assume I have to modify */case.in1c/* (or case.in1_st in w2web?). The line: _3 0.30 0.0010 CONT 1_ should be modified e.g. as _3 __-3.00 __0. __CONT 1_. I got the value (-3) from mailing list, but in my case, the threshold between core and valance states in Yb is -4.5 ev as we see during initialization in the following. I do not know how to come up with proper value to force Yb 4f to become Core state? and then shall I do LDA+U only for Fe or for both Fe(3d)and Yb (4f)? Thank you very much. Ali Baghi zadeh /Program input is: "13 -7.0 "/ /Atomic configuration for atom: Yb1 Z= 70.00 / / ./ . . 4D* -14.018197 -13.950573 2.00 2.00 1. T 4D -13.341524 -13.274425 3.00 3.00 1. T 5S -4.359687 -4.309111 1.00 1.00 0.9745 F 5P* -2.627456 -2.577135 1.00 1.00 0.9328 F 5P -2.153318 -2.103138 2.00 2.00 0.8939 F 4F* -0.774283 -0.709142 3.00 3.00 0.9875 F 4F -0.671996 -0.607142 4.00 3.00 0.9853 F 5D* -0.162143 -0.120441 1.00 0.00 0.3841 F 6S -0.346341 -0.313221 1.00 1.00 0.0802 F ___ 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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-588011
Re: [Wien] Treating 4f states as core
Dear Prof. Blaha Thank you for your comments. Two Fe ions have opposite spins, and the same for two Yb ions. My calculation gets even worse when I use non-magnetic Sc doping into Yb sites (4 atoms of Sc and 2 atoms of Yb). The MMTxxx is not right for Yb ions and does not matter if I choose opposite spins or same direction. Following is the MMTxxx from case.scfm and the case.inst for Yb ions. I used LDA+U on both Fe 3d (5 ev) and Yb 4f (7 ev or 8 ev). I ma not sure my problem comes back to 4f valance / core states selection or something else? Thank you very much Ali :MMI001: MAGNETIC MOMENT IN SPHERE 1=0.96882 Yb up :MMI002: MAGNETIC MOMENT IN SPHERE 2=0.97094 Yb down :MMI003: MAGNETIC MOMENT IN SPHERE 3=0.00206 Sc :MMI004: MAGNETIC MOMENT IN SPHERE 4= -0.00049 Sc :MMI005: MAGNETIC MOMENT IN SPHERE 5= -0.00044 Sc :MMI006: MAGNETIC MOMENT IN SPHERE 6= -0.01014 Sc :MMI007: MAGNETIC MOMENT IN SPHERE 7=4.09590 Fe up :MMI008: MAGNETIC MOMENT IN SPHERE 8= -0.06864 O :MMI009: MAGNETIC MOMENT IN SPHERE 9=0.08810 O :MMI010: MAGNETIC MOMENT IN SPHERE 10= -0.11186 O :MMI011: MAGNETIC MOMENT IN SPHERE 11=0.13467 O :MMI012: MAGNETIC MOMENT IN SPHERE 12= -0.26836 O :MMI013: MAGNETIC MOMENT IN SPHERE 13=0.25931 O :MMI014: MAGNETIC MOMENT IN SPHERE 14= -0.27705 O :MMI015: MAGNETIC MOMENT IN SPHERE 15= -0.27571 O :MMI016: MAGNETIC MOMENT IN SPHERE 16=0.27321 O :MMI017: MAGNETIC MOMENT IN SPHERE 17=0.27358 O :MMI018: MAGNETIC MOMENT IN SPHERE 18= -4.10554 Fe dn case.inst File for Yb ions Yb Xe 4 4, 3,3.0 N 4, 3,3.0 N 4,-4,4.0 N 4,-4,3.0 N 5, 2,1.0 N 5, 2,0.0 N 6,-1,1.0 N 6,-1,1.0 N Yb Xe 4 4, 3,3.0 N 4, 3,3.0 N 4,-4,3.0 N 4,-4,4.0 N 5, 2,0.0 N 5, 2,1.0 N 6,-1,1.0 N 6,-1,1.0 N From: Wien on behalf of Peter Blaha Sent: Tuesday, April 7, 2020 8:00 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Treating 4f states as core First of all you have to check your :MMIxxx values. Are the Yb magnetic ??? Do they have opposite spin ?? Do the Fe atoms have opposite spin ?? I guess it is more likely that your definition of an AFM structure or the starting case.inst file is not correct. PS: You can NOT create open-core calculations with init_lapw. You have to edit case.in1,2,c by hand. For this you have to "understand" the input. Am 07.04.2020 um 20:05 schrieb Ali Baghizhadeh: > Dear Users of Wien2K > > I am doing spin polarized calculation of h-YbFeO3 with Fe ions as > antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap, > even with U =7 ev, the band gap is very narrow and MMT becomes as large > as 2 (no matter if two Yb ions are AFM or FM). As I read in mailing > list, I may force Yb 4f orbitals to be core stateto resolve large > magnetic moments. > > To do so I assume I have to modify */case.in1c/* (or case.in1_st in > w2web?). The line: _30.30 0.0010 CONT 1_ should be modified > e.g. as _3 __-3.00 __0. __CONT 1_. I got the value (-3) from mailing > list, but in my case, the threshold between core and valance states in > Yb is -4.5 ev as we see during initialization in the following. I do not > know how to come up with proper value to force Yb 4f to become Core > state? and then shall I do LDA+U only for Fe or for both Fe(3d)and Yb (4f)? > > Thank you very much. > > Ali Baghi zadeh > > /Program input is: "13 -7.0 "/ > > /Atomic configuration for atom: Yb1 Z= 70.00 / > > / ./ > >. > >. > >4D* -14.018197-13.950573 2.00 2.001. T >4D -13.341524-13.274425 3.00 3.001. T > >5S-4.359687 -4.309111 1.00 1.000.9745 F > >5P* -2.627456 -2.5771351.00 1.000.9328 F > >5P-2.153318 -2.1031382.00 2.000.8939 F > >4F* -0.774283 -0.7091423.00 3.000.9875 F > >4F-0.671996 -0.6071424.00 3.000.9853 F > >5D* -0.162143 -0.1204411.00 0.000.3841 F > >6S-0.346341 -0.3132211.00 1.000.0802 F > > > ___ > 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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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 M
Re: [Wien] Treating 4f states as core
First of all you have to check your :MMIxxx values. Are the Yb magnetic ??? Do they have opposite spin ?? Do the Fe atoms have opposite spin ?? I guess it is more likely that your definition of an AFM structure or the starting case.inst file is not correct. PS: You can NOT create open-core calculations with init_lapw. You have to edit case.in1,2,c by hand. For this you have to "understand" the input. Am 07.04.2020 um 20:05 schrieb Ali Baghizhadeh: Dear Users of Wien2K I am doing spin polarized calculation of h-YbFeO3 with Fe ions as antiferromagnetic. I used LDA+U on both Fe and Yb to open the band gap, even with U =7 ev, the band gap is very narrow and MMT becomes as large as 2 (no matter if two Yb ions are AFM or FM). As I read in mailing list, I may force Yb 4f orbitals to be core stateto resolve large magnetic moments. To do so I assume I have to modify */case.in1c/* (or case.in1_st in w2web?). The line: _3 0.30 0.0010 CONT 1_ should be modified e.g. as _3 __-3.00 __0. __CONT 1_. I got the value (-3) from mailing list, but in my case, the threshold between core and valance states in Yb is -4.5 ev as we see during initialization in the following. I do not know how to come up with proper value to force Yb 4f to become Core state? and then shall I do LDA+U only for Fe or for both Fe(3d)and Yb (4f)? Thank you very much. Ali Baghi zadeh /Program input is: "13 -7.0 "/ /Atomic configuration for atom: Yb1 Z= 70.00 / / ./ . . 4D* -14.018197 -13.950573 2.00 2.00 1. T 4D -13.341524 -13.274425 3.00 3.00 1. T 5S -4.359687 -4.309111 1.00 1.00 0.9745 F 5P* -2.627456 -2.577135 1.00 1.00 0.9328 F 5P -2.153318 -2.103138 2.00 2.00 0.8939 F 4F* -0.774283 -0.709142 3.00 3.00 0.9875 F 4F -0.671996 -0.607142 4.00 3.00 0.9853 F 5D* -0.162143 -0.120441 1.00 0.00 0.3841 F 6S -0.346341 -0.313221 1.00 1.00 0.0802 F ___ 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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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
