Hi, The pseudo potential for Ce you're using doesn't include f electrons. Martin said it clearly. I checked and confirmed it. Try to use the other one and see what happens.
Regards, Nhan On Sat., 8 Aug. 2020, 10:01 am Stephen Zhang, <lol...@berkeley.edu> wrote: > Hi, > > Thank you for your reply. But the source of the magnetization should be > from the copper atoms in this crystal. After checking the pseudopotentials > file, it doesn't seem to be missing any valence electrons. For magnetic > calculations what sort of pseudopotentials do you typically use? > > Thanks > Stephen > > On Fri, Aug 7, 2020, 1:19 AM Ing. Martin Matas <mata...@kfy.zcu.cz> wrote: > >> Dear Stephen, >> >> Make sure that your pseudopotentials contain all the electrons >> responsible for the magnetization. For example, based on the file name, I >> guess your cerium PP lacks the f-electrons. >> Hope that helps >> >> Martin Matas >> Ph.D. student >> University of West Bohemia >> >> >> Pátek, Srpen 07, 2020 07:40 CEST, Stephen Zhang <lol...@berkeley.edu> >> napsal: >> >> > Hi everyone, >> > >> > Recently for many of my vc-relaxation calculations, the total >> magnetization >> > of the crystal keeps falling to zero. I know this is not correct since >> the >> > non-zero magnetization has been verified by others and this fall off to >> > zero has been happening for several compounds I've tried. Could someone >> > possibly enlighten me on what might be going on? I've attached my input >> > file below. >> > ####################################################### >> > &control >> > calculation = 'vc-relax' >> > prefix = 'CeAlCu' >> > outdir = './outdir' >> > pseudo_dir = '/global/scratch/lolzen/qe-6.5/SSSP_precision_pseudos' >> > etot_conv_thr = 1e-6 >> > forc_conv_thr = 1e-5 >> > / >> > &system >> > ibrav=4, celldm(1)=10.04189124, celldm(3)=0.7585576804, >> > nat=6, ntyp=6, >> > ecutwfc=60, >> > ecutrho=600, >> > occupations='smearing', smearing='gaussian', degauss=0.001, >> > nspin=2, >> > starting_magnetization(1)=0.1, >> > starting_magnetization(2)=0.11, >> > starting_magnetization(3)=0.12, >> > starting_magnetization(4)=0.099, >> > starting_magnetization(5)=0.098, >> > starting_magnetization(6)=0.097, >> > / >> > &electrons >> > conv_thr=1e-7, >> > / >> > &ions >> > / >> > &cell >> > cell_dofree='all' >> > / >> > ATOMIC_SPECIES >> > Ce1 140.116 Ce.pbe-spdn-kjpaw_psl.1.0.0.UPF >> > Al2 26.981539 Al.pbe-n-kjpaw_psl.1.0.0.UPF >> > Al3 26.981539 Al.pbe-n-kjpaw_psl.1.0.0.UPF >> > Cu4 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF >> > Cu5 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF >> > Cu6 63.546 Cu.pbe-dn-kjpaw_psl.1.0.0.UPF >> > >> > ATOMIC_POSITIONS crystal >> > Ce1 0 0 0 >> > Al2 0.333333 0.666667 0 >> > Al3 0.666667 0.333333 0 >> > Cu4 0.5 0 0.5 >> > Cu5 0 0.5 0.5 >> > Cu6 0.5 0.5 0.5 >> > >> > K_POINTS (automatic) >> > 4 4 3 0 0 0 >> > ######################################################### >> > >> > Thanks, >> > Stephen >> > >> > >> > -- >> > *University of California, Berkeley* >> > *Department of Letter and Sciences* >> >> _______________________________________________ >> Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) >> users mailing list users@lists.quantum-espresso.org >> https://lists.quantum-espresso.org/mailman/listinfo/users > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list users@lists.quantum-espresso.org > https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users