Re: [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2
Dear Eesha, I think you should try starting_magnetization = 1 for breaking the symmetry. See the pw.x manual, it states that "Note that if you start from zero initial magnetization, you will invariably end up in a nonmagnetic (zero magnetization) state." Em qua., 5 de out. de 2022 às 11:34, Eesha Sanjay Andharia < esand...@uark.edu> escreveu: > Hi, > I am trying to learn spin-resolved DOS and Bands calculation using 2D > CrI3 as an example. It is doing the calculations without any error. > However, the spin up and spin down channel are exactly the same > qualitatively and quantitatively. > > Here is my scf input file: > &control > calculation = 'scf' > prefix = 'fe' > outdir = './outdir' > pseudo_dir = './' > / > &system > ibrav=0, > nat=8, ntyp=2, > ecutwfc=100 > ecutrho=320 > occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01 > nspin = 2 > starting_magnetization(1)=0.0 > / > &electrons > conv_thr=1e-8 > scf_must_converge=.false. > / > CELL_PARAMETERS (angstrom) >7.001419316 0.008830943 -0.000517448 > -3.493061776 6.067846109 -0.000447671 > -0.002172744 -0.003419026 31.372097072 > ATOMIC_SPECIES > Cr 51.9961 Cr.UPF > I 126.90447 I.UPF > ATOMIC_POSITIONS (crystal) > I 0.25035429380.10945660080.1850260516 > I 0.52619010000.74976099880.1849459020 > I 0.89138387880.47297919910.184272 > Cr0.55632260030.44368770250.2346298016 > Cr0.22097205990.77905457240.2346176233 > I 0.52685337390.10858783670.2844905983 > I 0.25034897360.47394902500.2843122327 > I 0.89057968340.74951906290.2842432735 > K_POINTS (automatic) > 8 8 1 0 0 0 > > Do I need to provide starting magnetization for both the atoms? Will that > have any effect? Or is there some other input flag that I need to use? > Please help. > > Best, > Eesha > > ___ > The Quantum ESPRESSO community stands by the Ukrainian > people and expresses its concerns about the devastating > effects that the Russian military offensive has on their > country and on the free and peaceful scientific, cultural, > and economic cooperation amongst peoples > ___ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Marcelo Falcão de Oliveira Professor Associado Departamento de Engenharia de Materiais EESC - USP Av. João Dagnone, 1100, Jd. Sta Angelina CEP: 13563-120, São Carlos - SP - Brasil e-mail: marcelo.fal...@usp.br Fone: (16) 3373-9583 Fax: (16) 3373-9590 Agenda: http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2
Dear Giuseppe, I do not want to converge to AFM ground state. As per the literature the ground state is FM. My main problem is not getting differences in spin up and spin down bands and dos. Best, Eesha From: users on behalf of Giuseppe Mattioli Sent: Wednesday, October 5, 2022 12:48 PM To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2 Dear Eesha > Do I need to provide starting magnetization for both the atoms? Yes, you do if you want to converge to an antiferromagnetic ground state. You should provide two different starting magnetizations using fake atomic labels, e.g, Cr1 and Cr2, in a range between 0 (no magnetization) and 1 (all d electrons unpaired). HTH Giuseppe Quoting Eesha Sanjay Andharia : > Hi, > I am trying to learn spin-resolved DOS and Bands calculation using > 2D CrI3 as an example. It is doing the calculations without any > error. However, the spin up and spin down channel are exactly the > same qualitatively and quantitatively. > > Here is my scf input file: > &control > calculation = 'scf' > prefix = 'fe' > outdir = './outdir' > pseudo_dir = './' > / > &system > ibrav=0, > nat=8, ntyp=2, > ecutwfc=100 > ecutrho=320 > occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01 > nspin = 2 > starting_magnetization(1)=0.0 > / > &electrons > conv_thr=1e-8 > scf_must_converge=.false. > / > CELL_PARAMETERS (angstrom) >7.001419316 0.008830943 -0.000517448 > -3.493061776 6.067846109 -0.000447671 > -0.002172744 -0.003419026 31.372097072 > ATOMIC_SPECIES > Cr 51.9961 Cr.UPF > I 126.90447 I.UPF > ATOMIC_POSITIONS (crystal) > I 0.25035429380.10945660080.1850260516 > I 0.52619010000.74976099880.1849459020 > I 0.89138387880.47297919910.184272 > Cr0.55632260030.44368770250.2346298016 > Cr0.22097205990.77905457240.2346176233 > I 0.52685337390.10858783670.2844905983 > I 0.25034897360.47394902500.2843122327 > I 0.89057968340.74951906290.2842432735 > K_POINTS (automatic) > 8 8 1 0 0 0 > > Do I need to provide starting magnetization for both the atoms? Will > that have any effect? Or is there some other input flag that I need > to use? > Please help. > > Best, > Eesha GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (https://nam11.safelinks.protection.outlook.com/?url=http%3A%2F%2Fwww.max-centre.eu%2F&data=05%7C01%7Cesandhar%40uark.edu%7C148bd17f9cd548a24fb908daa6f9e0fb%7C79c742c4e61c4fa5be89a3cb566a80d1%7C0%7C0%7C638005889430229264%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=DgteuO4P0uJhNqLMe81pBqK9g7j7DFoxht3O1QhmACg%3D&reserved=0) users mailing list users@lists.quantum-espresso.org https://nam11.safelinks.protection.outlook.com/?url=https%3A%2F%2Flists.quantum-espresso.org%2Fmailman%2Flistinfo%2Fusers&data=05%7C01%7Cesandhar%40uark.edu%7C148bd17f9cd548a24fb908daa6f9e0fb%7C79c742c4e61c4fa5be89a3cb566a80d1%7C0%7C0%7C638005889430229264%7CUnknown%7CTWFpbGZsb3d8eyJWIjoiMC4wLjAwMDAiLCJQIjoiV2luMzIiLCJBTiI6Ik1haWwiLCJXVCI6Mn0%3D%7C3000%7C%7C%7C&sdata=0VeeE5LhPEoPTVMK%2FbP4E2%2FrjOCSgB7C5%2BZqTiUkEPw%3D&reserved=0 ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] unable to produce spin resolved DOS and bands using ISPIN=2
Dear Eesha Do I need to provide starting magnetization for both the atoms? Yes, you do if you want to converge to an antiferromagnetic ground state. You should provide two different starting magnetizations using fake atomic labels, e.g, Cr1 and Cr2, in a range between 0 (no magnetization) and 1 (all d electrons unpaired). HTH Giuseppe Quoting Eesha Sanjay Andharia : Hi, I am trying to learn spin-resolved DOS and Bands calculation using 2D CrI3 as an example. It is doing the calculations without any error. However, the spin up and spin down channel are exactly the same qualitatively and quantitatively. Here is my scf input file: &control calculation = 'scf' prefix = 'fe' outdir = './outdir' pseudo_dir = './' / &system ibrav=0, nat=8, ntyp=2, ecutwfc=100 ecutrho=320 occupations='smearing',smearing='marzari-vanderbilt',degauss=0.01 nspin = 2 starting_magnetization(1)=0.0 / &electrons conv_thr=1e-8 scf_must_converge=.false. / CELL_PARAMETERS (angstrom) 7.001419316 0.008830943 -0.000517448 -3.493061776 6.067846109 -0.000447671 -0.002172744 -0.003419026 31.372097072 ATOMIC_SPECIES Cr 51.9961 Cr.UPF I 126.90447 I.UPF ATOMIC_POSITIONS (crystal) I 0.25035429380.10945660080.1850260516 I 0.52619010000.74976099880.1849459020 I 0.89138387880.47297919910.184272 Cr0.55632260030.44368770250.2346298016 Cr0.22097205990.77905457240.2346176233 I 0.52685337390.10858783670.2844905983 I 0.25034897360.47394902500.2843122327 I 0.89057968340.74951906290.2842432735 K_POINTS (automatic) 8 8 1 0 0 0 Do I need to provide starting magnetization for both the atoms? Will that have any effect? Or is there some other input flag that I need to use? Please help. Best, Eesha GIUSEPPE MATTIOLI CNR - ISTITUTO DI STRUTTURA DELLA MATERIA Via Salaria Km 29,300 - C.P. 10 I-00015 - Monterotondo Scalo (RM) Mob (*preferred*) +39 373 7305625 Tel + 39 06 90672342 - Fax +39 06 90672316 E-mail: ___ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples ___ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
