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