Re: [Wien] Ce does not converge
Hi Delamora You have calculated the ferromagnetic of the Ce in FCC structure with a=b=c=5.16A But in AFM calculation the magnetic structure constructed has the lattice parameters a=b=c/sqrt(2), c=5.16 A We see that in the case of NiO compound with a=b=c= 4.17 A and the magnetic structure of order II has lattice parameters a = b = 2,96 A , 14,53 A I want to know which AFM order do you use best regards -- Dr. Abderrahmane Reggad Engineering Physics Laboratory Faculty of Material Sciences, Ibn Khaldoun University, Tiaret, 14000, Algeria Tel: +213(0)561861963 - Algeria ___ 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] Ce does not converge
Maybe you already know our paper (see appendix): https://journals.aps.org/prb/abstract/10.1103/PhysRevB.89.155106 From: Wien on behalf of Peter Blaha Sent: Wednesday, January 29, 2020 6:13 PM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Ce does not converge A "lanthanide" is NEVER simple. The 4f states in GGA are all at EF and form a very narrow band. Thus tiny changes in the potential move the 4f states relative to the broad s,d states and huge internal charge transfer can occur. RKmax=7 for a 4f element is MUCH too small. Use at least 8, better 9-10 Use TEMP(S) with 6 mRy (at the beginning). It damps oszillations. Use a good k-mesh. 1000 k-points are by a factor of 10 too small. I'm not sure if GGA+U is very good for Ce metal, at least not for the low-volume fcc phase. Am 29.01.2020 um 17:26 schrieb delamora: > Dear WIEN2k community; > I tried to make a spin polarized calculation the Ce metal; > FCC a=b=c=5.16A with a U=5eV > and also an antiferromagnetic calculation > a=b=c/sqrt(2), c=5.16A > Ce up; 0,0,0 > Ce dn; 1/2, 1/2, 1/2 > and they did not converge with cc=0.001 > > for the ferromagnetic calculation I did 140 iterations with RxK=7 and > #K=10,000 > :ENERGY convergence: 0 0 .69395000 > :ENERGY convergence: 0 0 .00010918 > :ENERGY convergence: 0 0 .00020010 > :DIS : CHARGE DISTANCE ( 0.0377909 for atom1 spin 1) > 0.0820411 > :DIS : CHARGE DISTANCE ( 0.0301614 for atom1 spin 1) > 0.0685493 > :DIS : CHARGE DISTANCE ( 0.0278653 for atom1 spin 1) > 0.0641289 > > for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did > 63 iterations > > I find confusing that a simple calculation for a lanthanide element does > not converge. > > Pablo > > ___ > 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 ___ 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] Ce does not converge
Additional point to what Peter said: if you are not optimizing positions, sometimes MSEC3 is more stable than MSR1. On Wed, Jan 29, 2020 at 11:13 AM Peter Blaha wrote: > A "lanthanide" is NEVER simple. > > The 4f states in GGA are all at EF and form a very narrow band. Thus > tiny changes in the potential move the 4f states relative to the broad > s,d states and huge internal charge transfer can occur. > > RKmax=7 for a 4f element is MUCH too small. Use at least 8, better 9-10 > > Use TEMP(S) with 6 mRy (at the beginning). It damps oszillations. > > Use a good k-mesh. 1000 k-points are by a factor of 10 too small. > > I'm not sure if GGA+U is very good for Ce metal, at least not for the > low-volume fcc phase. > > Am 29.01.2020 um 17:26 schrieb delamora: > > Dear WIEN2k community; > > I tried to make a spin polarized calculation the Ce metal; > > FCC a=b=c=5.16A with a U=5eV > > and also an antiferromagnetic calculation > > a=b=c/sqrt(2), c=5.16A > > Ce up; 0,0,0 > > Ce dn; 1/2, 1/2, 1/2 > > and they did not converge with cc=0.001 > > > > for the ferromagnetic calculation I did 140 iterations with RxK=7 and > > #K=10,000 > > :ENERGY convergence: 0 0 .69395000 > > :ENERGY convergence: 0 0 .00010918 > > :ENERGY convergence: 0 0 .00020010 > > :DIS : CHARGE DISTANCE ( 0.0377909 for atom1 spin 1) > > 0.0820411 > > :DIS : CHARGE DISTANCE ( 0.0301614 for atom1 spin 1) > > 0.0685493 > > :DIS : CHARGE DISTANCE ( 0.0278653 for atom1 spin 1) > > 0.0641289 > > > > for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did > > 63 iterations > > > > I find confusing that a simple calculation for a lanthanide element does > > not converge. > > > > Pablo > > > > ___ > > 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=DwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XnmJR_h3fBx3KIFwHrCwC7ne-XAPmvCPBUDahPzXwWk&s=h6dKg9SNfK3M_EQM5F2a2lZjppYJFKT9SPk92h1-AWU&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=DwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XnmJR_h3fBx3KIFwHrCwC7ne-XAPmvCPBUDahPzXwWk&s=2hOwqJa-CpkPJPePm-bq1ynIOKfNkSI6k4X8RPLOdeA&e= > > > > -- > -- > 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: > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.wien2k.at&d=DwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XnmJR_h3fBx3KIFwHrCwC7ne-XAPmvCPBUDahPzXwWk&s=U_fnl36pmcPoG7H7-PyNwfyn5XhEXkOrz00EP_drQ7E&e= > WWW: > > https://urldefense.proofpoint.com/v2/url?u=http-3A__www.imc.tuwien.ac.at_tc-5Fblaha-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D-2D&d=DwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XnmJR_h3fBx3KIFwHrCwC7ne-XAPmvCPBUDahPzXwWk&s=obvbuxHeMS2k70__sA5uFA-ozShH3Yh9AGaVrVjkS74&e= > > > ___ > 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=DwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XnmJR_h3fBx3KIFwHrCwC7ne-XAPmvCPBUDahPzXwWk&s=h6dKg9SNfK3M_EQM5F2a2lZjppYJFKT9SPk92h1-AWU&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=DwIF-g&c=yHlS04HhBraes5BQ9ueu5zKhE7rtNXt_d012z2PA6ws&r=U_T4PL6jwANfAy4rnxTj8IUxm818jnvqKFdqWLwmqg0&m=XnmJR_h3fBx3KIFwHrCwC7ne-XAPmvCPBUDahPzXwWk&s=2hOwqJa-CpkPJPePm-bq1ynIOKfNkSI6k4X8RPLOdeA&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] Ce does not converge
A "lanthanide" is NEVER simple. The 4f states in GGA are all at EF and form a very narrow band. Thus tiny changes in the potential move the 4f states relative to the broad s,d states and huge internal charge transfer can occur. RKmax=7 for a 4f element is MUCH too small. Use at least 8, better 9-10 Use TEMP(S) with 6 mRy (at the beginning). It damps oszillations. Use a good k-mesh. 1000 k-points are by a factor of 10 too small. I'm not sure if GGA+U is very good for Ce metal, at least not for the low-volume fcc phase. Am 29.01.2020 um 17:26 schrieb delamora: Dear WIEN2k community; I tried to make a spin polarized calculation the Ce metal; FCC a=b=c=5.16A with a U=5eV and also an antiferromagnetic calculation a=b=c/sqrt(2), c=5.16A Ce up; 0,0,0 Ce dn; 1/2, 1/2, 1/2 and they did not converge with cc=0.001 for the ferromagnetic calculation I did 140 iterations with RxK=7 and #K=10,000 :ENERGY convergence: 0 0 .69395000 :ENERGY convergence: 0 0 .00010918 :ENERGY convergence: 0 0 .00020010 :DIS : CHARGE DISTANCE ( 0.0377909 for atom 1 spin 1) 0.0820411 :DIS : CHARGE DISTANCE ( 0.0301614 for atom 1 spin 1) 0.0685493 :DIS : CHARGE DISTANCE ( 0.0278653 for atom 1 spin 1) 0.0641289 for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did 63 iterations I find confusing that a simple calculation for a lanthanide element does not converge. Pablo ___ 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] Ce does not converge
The problem may also be due that the calculation tries to escape from a local minimum (in the electronic configurations space) but cannot, or switches between two electronic configurations. Maybe it can help to do a calculation with -orbc (the case.vorbup/dn files are kept fixed): 1) copy the attached dmat files in your directory (they were obtained from a converged NM calculation with RMT=2.2 bohr) 2) execute "x orb -up" and "x orb -dn" to generate case.vorbup/dn 3) runsp_lapw -orbc ... 4) save_lapw ... 5) runsp_lapw -orb From: Wien on behalf of delamora Sent: Wednesday, January 29, 2020 5:26 PM To: A Mailing list for WIEN2k users Subject: [Wien] Ce does not converge Dear WIEN2k community; I tried to make a spin polarized calculation the Ce metal; FCC a=b=c=5.16A with a U=5eV and also an antiferromagnetic calculation a=b=c/sqrt(2), c=5.16A Ce up; 0,0,0 Ce dn; 1/2, 1/2, 1/2 and they did not converge with cc=0.001 for the ferromagnetic calculation I did 140 iterations with RxK=7 and #K=10,000 :ENERGY convergence: 0 0 .69395000 :ENERGY convergence: 0 0 .00010918 :ENERGY convergence: 0 0 .00020010 :DIS : CHARGE DISTANCE ( 0.0377909 for atom1 spin 1) 0.0820411 :DIS : CHARGE DISTANCE ( 0.0301614 for atom1 spin 1) 0.0685493 :DIS : CHARGE DISTANCE ( 0.0278653 for atom1 spin 1) 0.0641289 for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did 63 iterations I find confusing that a simple calculation for a lanthanide element does not converge. Pablo Ce.dmatup Description: Ce.dmatup Ce.dmatdn Description: Ce.dmatdn ___ 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] Ce does not converge
RMTs ? These are probably large, HDLO may be needed., larger RKMax and VNS. On Wed, Jan 29, 2020 at 10:26 AM delamora wrote: > Dear WIEN2k community; > I tried to make a spin polarized calculation the Ce metal; > FCC a=b=c=5.16A with a U=5eV > and also an antiferromagnetic calculation > a=b=c/sqrt(2), c=5.16A > Ce up; 0,0,0 > Ce dn; 1/2, 1/2, 1/2 > and they did not converge with cc=0.001 > > for the ferromagnetic calculation I did 140 iterations with RxK=7 and > #K=10,000 > :ENERGY convergence: 0 0 .69395000 > :ENERGY convergence: 0 0 .00010918 > :ENERGY convergence: 0 0 .00020010 > :DIS : CHARGE DISTANCE ( 0.0377909 for atom1 spin 1) > 0.0820411 > :DIS : CHARGE DISTANCE ( 0.0301614 for atom1 spin 1) > 0.0685493 > :DIS : CHARGE DISTANCE ( 0.0278653 for atom1 spin 1) > 0.0641289 > > for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did > 63 iterations > > I find confusing that a simple calculation for a lanthanide element does > not converge. > > Pablo > ___ > 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=DN4M3D3RgnV9E27Pf6cF9lWeHIP3n4_jDt89MuqTWOo&s=qCXbf5if0YN1NxO2pk-UvxStRIZeLq_0YrJAzK8NBpg&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=DN4M3D3RgnV9E27Pf6cF9lWeHIP3n4_jDt89MuqTWOo&s=Bns4fXybWZ-T5HZkY_Ut2I74kuIt3FmlBvyxGfe4cY4&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
[Wien] Ce does not converge
Dear WIEN2k community; I tried to make a spin polarized calculation the Ce metal; FCC a=b=c=5.16A with a U=5eV and also an antiferromagnetic calculation a=b=c/sqrt(2), c=5.16A Ce up; 0,0,0 Ce dn; 1/2, 1/2, 1/2 and they did not converge with cc=0.001 for the ferromagnetic calculation I did 140 iterations with RxK=7 and #K=10,000 :ENERGY convergence: 0 0 .69395000 :ENERGY convergence: 0 0 .00010918 :ENERGY convergence: 0 0 .00020010 :DIS : CHARGE DISTANCE ( 0.0377909 for atom1 spin 1) 0.0820411 :DIS : CHARGE DISTANCE ( 0.0301614 for atom1 spin 1) 0.0685493 :DIS : CHARGE DISTANCE ( 0.0278653 for atom1 spin 1) 0.0641289 for the antiferromagnetic calculation I had RxK=7 and #K=1,000 and I did 63 iterations I find confusing that a simple calculation for a lanthanide element does not converge. Pablo ___ 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
