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 <[email protected]> on behalf of Giuseppe Mattioli <[email protected]> Sent: Wednesday, October 5, 2022 12:48 PM To: Quantum ESPRESSO users Forum <[email protected]> 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 <[email protected]>: > 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 0.2503542938 0.1094566008 0.1850260516 > I 0.5261901000 0.7497609988 0.1849459020 > I 0.8913838788 0.4729791991 0.1847777272 > Cr 0.5563226003 0.4436877025 0.2346298016 > Cr 0.2209720599 0.7790545724 0.2346176233 > I 0.5268533739 0.1085878367 0.2844905983 > I 0.2503489736 0.4739490250 0.2843122327 > I 0.8905796834 0.7495190629 0.2842432735 > 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: <[email protected]> _______________________________________________ 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 [email protected] 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 [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
