Re: [QE-users] Magnetization Keeps Converging to Zero in vcrelax
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, 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 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 >> 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. >> > ### >> > >> > 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 >> > / >> > >> > 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, >> > / >> > >> > conv_thr=1e-7, >> > / >> > >> > / >> > >> > 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 0.33 0.67 0 >> > Al3 0.67 0.33 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
Re: [QE-users] Magnetization Keeps Converging to Zero in vcrelax
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 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 > 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. > > ### > > > > 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 > > / > > > > 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, > > / > > > > conv_thr=1e-7, > > / > > > > / > > > > 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 0.33 0.67 0 > > Al3 0.67 0.33 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
Re: [QE-users] Magnetization Keeps Converging to Zero in vcrelax
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 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. > ### > > 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 > / > > 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, > / > > conv_thr=1e-7, > / > > / > > 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 0.33 0.67 0 > Al3 0.67 0.33 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
[QE-users] Magnetization Keeps Converging to Zero in vcrelax
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. ### 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 / 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, / conv_thr=1e-7, / / 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 0.33 0.67 0 Al3 0.67 0.33 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
