Re: [Wien] semicore band range too large
Dear Dr.Blaha, I'm working on alloy Ni2CoGa, and at FSM calculation get the semicore band ranges too large.I see at scf2dn: :GAP : -9. Ry = -. eV ( metallic ) Bandranges (emin - emax) and occupancy: :WARN :BAN1: 1 -8.256368 -3.954598 1. Is it possible that because of energy separation between between core and valance states?energy separate is -6Ry and states of 3s,3p Ga,3s Ni,Co are located inside core state:Co :1S 001: 1S -556.126055317 Ry :2S 001: 2S -64.706317825 Ry :2PP001: 2P* -55.981947792 Ry :2P 001: 2P -54.894158458 Ry :3S 001: 3S -6.218610839 RyNi:1S 006: 1S -601.561637164 Ry :2S 006: 2S -70.739298352 Ry :2PP006: 2P* -61.559260016 Ry :2P 006: 2P -60.275675769 Ry :3S 006: 3S -6.803611087 RyGa:1S 013: 1S -749.947351460 Ry :2S 013: 2S -91.584385060 Ry :2PP013: 2P* -80.973109585 Ry :2P 013: 2P -78.943262053 Ry :3S 013: 3S -9.773684806 Ry :3PP013: 3P* -6.346004644 Ry :3P 013: 3P -6.079230551 Ry Best Regards,Leyla On Wednesday, October 8, 2014 11:35 AM, Mh Mi ml_ph2...@yahoo.com wrote: Dear all I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume. I use muffin tin spheres Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy separation between core and valence=-6Ry.Please help me for this error. Best RegardsLeyla ___ 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] semicore band range too large
Dear Dr.Blaha, In 3nd volume of volume optimize calculation, wien2k get semicore error again.In my calculations RKmax=9 , Kpoint=1000 and ex-co potential is PBE-08. For use full diagonalization what do I do?I'm attaching my struct and in1 and scf1 files. Best wishes, Leyla This happens if: a) your structure is wrong (unphysical distances, RMTs, ) or b) you got strong oszillations (:DIS) during the scf-procedure and some ghostbands occured. This can also happen because the (automatic) determination of E-parameters (case.scf1) of the semicore states did not work out properly (or you used -in1new ??). Check if the E-parameters for the same l are too close together (less than 1 Ry). c) You used iterative diagonalization ? Use full diag (or increase E-range, bands at the bottom of case.in1). On Tuesday, October 14, 2014 9:44 AM, Mh Mi ml_ph2...@yahoo.com wrote: Dear Dr.Blaha, I'm working on alloy Ni2CoGa, and at FSM calculation get the semicore band ranges too large.I see at scf2dn: :GAP : -9. Ry = -. eV ( metallic ) Bandranges (emin - emax) and occupancy: :WARN :BAN1: 1 -8.256368 -3.954598 1. Is it possible that because of energy separation between between core and valance states?energy separate is -6Ry and states of 3s,3p Ga,3s Ni,Co are located inside core state:Co :1S 001: 1S -556.126055317 Ry :2S 001: 2S -64.706317825 Ry :2PP001: 2P* -55.981947792 Ry :2P 001: 2P -54.894158458 Ry :3S 001: 3S -6.218610839 RyNi:1S 006: 1S -601.561637164 Ry :2S 006: 2S -70.739298352 Ry :2PP006: 2P* -61.559260016 Ry :2P 006: 2P -60.275675769 Ry :3S 006: 3S -6.803611087 RyGa:1S 013: 1S -749.947351460 Ry :2S 013: 2S -91.584385060 Ry :2PP013: 2P* -80.973109585 Ry :2P 013: 2P -78.943262053 Ry :3S 013: 3S -9.773684806 Ry :3PP013: 3P* -6.346004644 Ry :3P 013: 3P -6.079230551 Ry Best Regards,Leyla On Wednesday, October 8, 2014 11:35 AM, Mh Mi ml_ph2...@yahoo.com wrote: Dear all I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume. I use muffin tin spheres Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy separation between core and valence=-6Ry.Please help me for this error. Best RegardsLeyla inverse-chek.struct Description: Binary data inverse-chek.in1c Description: Binary data inverse-chek.scf1dn Description: Binary data inverse-chek.scf1up Description: Binary data ___ 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] semicore band range too large
Dear Dr.Blaha, I am extremely grateful for your help, just your calculations are done to optimize the volume? On Tuesday, October 14, 2014 5:33 PM, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: I used your struct file, init -b -rkmax 8 run save rkm_8 edit case.in1c and increase rkmax to 9 run no problems. Maybe you start out first with a smaller rkmax and only in a second round increase it to 9 On 10/14/2014 02:13 PM, Mh Mi wrote: Dear Dr.Blaha, In 3nd volume of volume optimize calculation, wien2k get semicore error again. In my calculations RKmax=9 , Kpoint=1000 and ex-co potential is PBE-08. For use full diagonalization what do I do? I'm attaching my struct and in1 and scf1 files. Best wishes, Leyla This happens if: a) your structure is wrong (unphysical distances, RMTs, ) or b) you got strong oszillations (:DIS) during the scf-procedure and some ghostbands occured. This can also happen because the (automatic) determination of E-parameters (case.scf1) of the semicore states did not work out properly (or you used -in1new ??). Check if the E-parameters for the same l are too close together (less than 1 Ry). c) You used iterative diagonalization ? Use full diag (or increase E-range, bands at the bottom of case.in1). On Tuesday, October 14, 2014 9:44 AM, Mh Mi ml_ph2...@yahoo.com wrote: Dear Dr.Blaha, I'm working on alloy Ni2CoGa, and at FSM calculation get the semicore band ranges too large. I see at scf2dn: :GAP : -9. Ry = -. eV ( metallic ) Bandranges (emin - emax) and occupancy: :WARN :BAN1: 1 -8.256368 -3.954598 1. Is it possible that because of energy separation between between core and valance states? energy separate is -6Ry and states of 3s,3p Ga,3s Ni,Co are located inside core state: Co :1S 001: 1S -556.126055317 Ry :2S 001: 2S -64.706317825 Ry :2PP001: 2P* -55.981947792 Ry :2P 001: 2P -54.894158458 Ry :3S 001: 3S -6.218610839 Ry Ni :1S 006: 1S -601.561637164 Ry :2S 006: 2S -70.739298352 Ry :2PP006: 2P* -61.559260016 Ry :2P 006: 2P -60.275675769 Ry :3S 006: 3S -6.803611087 Ry Ga :1S 013: 1S -749.947351460 Ry :2S 013: 2S -91.584385060 Ry :2PP013: 2P* -80.973109585 Ry :2P 013: 2P -78.943262053 Ry :3S 013: 3S -9.773684806 Ry :3PP013: 3P* -6.346004644 Ry :3P 013: 3P -6.079230551 Ry Best Regards, Leyla On Wednesday, October 8, 2014 11:35 AM, Mh Mi ml_ph2...@yahoo.com wrote: Dear all I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga. When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume. I use muffin tin spheres Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy separation between core and valence=-6Ry. Please help me for this error. Best Regards Leyla ___ 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 -- P.Blaha -- 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/staff/tc_group_e.php -- ___ 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] semicore band range too large
Dear all I'm working on magnetic heusler alloys include Co,Ni,Fe,Ga.When I calculate volume optimization ,get the semicore band ranges too large in 2nd volume. I use muffin tin spheres Co,Fe,Ni=2a.u. , Ga=2.2a.u. ,and energy separation between core and valence=-6Ry.Please help me for this error. Best RegardsLeyla ___ 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] doping
Dear all I'm working in magnetic alloy.I want to doping Co1-xFex with VCA approximation,I changed struct,in2,inst.How do I change in inst file's Co for x=0.5? inst file for 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 inst file for 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 Best wishesLeyla ___ 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] semicore
Dear Dr.Balaha Now,I used from reduce RMTs by 5% ,but that problem not fixed.Ni,Co=2.17a.u. and Ga=2.12a.u.___ 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
