Re: [Wien] LDA+U calculations at with U at selected atoms
As F.Tran already mentioned, make sure that also case.indm(c) has been changed. However, this is in general NOT enough. Just think about the workflow of a scf calculation: x lapw0 x orb -up/dnthis step requires the presence of case.dmatup/dn.If this file is present, it will be read and of course from your previous calculation it contains the dmat from Sm-f as first atom. You modified case.inorb, however, says: the first atom is a Co. --- crash The proper way to continue a calculation with U for different atoms is: i) If you still have the eigenvectors available (case.vectorup/dn), then you should runx lapwdm -up/dn AFTER modification of case.indm(c) and only then runsp -orb ... ii) If these vectors are no longer available (eg. because you ran on scratch and they have been deleted by now): rm case.dmatup, rm case.dmatdn runsp -orb Am 05.12.2019 um 11:16 schrieb Tran, Fabien: Hi, After modification of case.inorb (don't forget to modify also case.indm(c)), it may be necessary to delete the vorb and dmat files: rm case.vorb* case.dmat* before restarting the calculation F. Tran *From:* Wien on behalf of david yang *Sent:* Thursday, December 5, 2019 10:39 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* [Wien] LDA+U calculations at with U at selected atoms Dear Wien community, I am performing LDA+U type calculation for SmCo5, and interested in look in the role of Co in generating large magnetic anisotropy for this materials. (i) First i ran a LDA+U calculation with U of 5 eV on Sm, with the following case.inorb file. Everything worked fine. 1 1 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.367 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 (ii) then I included U of 3 eV at Co sites, in the following case.inorb input file. Everything worked fine. 1 6 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 3 1 2 iatom nlorb, lorb 4 1 2 iatom nlorb, lorb 5 1 2 iatom nlorb, lorb 6 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.367 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 (iii) At last I wanted to do a calculation with U just at Co site. I use the following case.inorb input file: 1 5 0 nmod, natorb, ipr PRATT 1.0 BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 3 1 2 iatom nlorb, lorb 4 1 2 iatom nlorb, lorb 5 1 2 iatom nlorb, lorb 6 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00 U J (Ry) Note: we recommend to use U_eff = U-J and J=0 This run HOWEVER gives an error in case.outputorbup/dn file Conflict in atom indexes: iatom 2 ne jatom 1 This will works if I put U = 0eV at Sm in step (2). But before proceeding I wanted to clarify the following (I) Is this expected behavior ? (II) If I put a U of 0 eV at Sm, will that mimic a calculation with U only at Co site? I can make this work by swapping the atom (putting the Co first) in the structure files, but then I will have to restart the entire run. Your suggestions and thoughts are much appreciated. Thanks in advance. Regards, David Yang ___ 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
Re: [Wien] LDA+U calculations at with U at selected atoms
Hi, After modification of case.inorb (don't forget to modify also case.indm(c)), it may be necessary to delete the vorb and dmat files: rm case.vorb* case.dmat* before restarting the calculation F. Tran From: Wien on behalf of david yang Sent: Thursday, December 5, 2019 10:39 AM To: wien@zeus.theochem.tuwien.ac.at Subject: [Wien] LDA+U calculations at with U at selected atoms Dear Wien community, I am performing LDA+U type calculation for SmCo5, and interested in look in the role of Co in generating large magnetic anisotropy for this materials. (i) First i ran a LDA+U calculation with U of 5 eV on Sm, with the following case.inorb file. Everything worked fine. 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.367 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 (ii) then I included U of 3 eV at Co sites, in the following case.inorb input file. Everything worked fine. 1 6 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 3 1 2 iatom nlorb, lorb 4 1 2 iatom nlorb, lorb 5 1 2 iatom nlorb, lorb 6 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.367 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 (iii) At last I wanted to do a calculation with U just at Co site. I use the following case.inorb input file: 1 5 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 3 1 2 iatom nlorb, lorb 4 1 2 iatom nlorb, lorb 5 1 2 iatom nlorb, lorb 6 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 This run HOWEVER gives an error in case.outputorbup/dn file Conflict in atom indexes: iatom 2 ne jatom 1 This will works if I put U = 0eV at Sm in step (2). But before proceeding I wanted to clarify the following (I) Is this expected behavior ? (II) If I put a U of 0 eV at Sm, will that mimic a calculation with U only at Co site? I can make this work by swapping the atom (putting the Co first) in the structure files, but then I will have to restart the entire run. Your suggestions and thoughts are much appreciated. Thanks in advance. Regards, David Yang ___ 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] LDA+U calculations at with U at selected atoms
Dear Wien community, I am performing LDA+U type calculation for SmCo5, and interested in look in the role of Co in generating large magnetic anisotropy for this materials. (i) First i ran a LDA+U calculation with U of 5 eV on Sm, with the following case.inorb file. Everything worked fine. 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.367 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 (ii) then I included U of 3 eV at Co sites, in the following case.inorb input file. Everything worked fine. 1 6 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 1 1 3 iatom nlorb, lorb 2 1 2 iatom nlorb, lorb 3 1 2 iatom nlorb, lorb 4 1 2 iatom nlorb, lorb 5 1 2 iatom nlorb, lorb 6 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.367 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 (iii) At last I wanted to do a calculation with U just at Co site. I use the following case.inorb input file: 1 5 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 2 1 2 iatom nlorb, lorb 3 1 2 iatom nlorb, lorb 4 1 2 iatom nlorb, lorb 5 1 2 iatom nlorb, lorb 6 1 2 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 0.220 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 This run HOWEVER gives an error in case.outputorbup/dn file Conflict in atom indexes: iatom 2 ne jatom 1 This will works if I put U = 0eV at Sm in step (2). But before proceeding I wanted to clarify the following (I) Is this expected behavior ? (II) If I put a U of 0 eV at Sm, will that mimic a calculation with U only at Co site? I can make this work by swapping the atom (putting the Co first) in the structure files, but then I will have to restart the entire run. Your suggestions and thoughts are much appreciated. Thanks in advance. Regards, David Yang ___ 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
