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【原创】LSDA for antiferromagnetic state
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以下内容来自我的博客： http://blog.sina.com.cn/s/blog_5f15ead20100drss.html It is well known that the ground state of zigzag graphene ribbon is antiferromagnetic state. I fullfill the non-polarized and antiferromagnetic in one day, but the antiferromagnetic condition puzzled me for almost one month  Two week ago, I finally get the antiferromagnetic state of zigzag graphene ribbon. The following is what I have learned from antiferromagnetic calculation. In the INPUT_PW document, it says that "starting spin polarization (values between -1 and 1)on atomic type 'i' in a spin-polarized calculation. Breaks the symmetry and provides a starting point for self-consistency. The default value is zero, BUT a value MUST be specified for AT LEAST one atomic type in spin polarized calculations. Note that if start from zero initial magnetization, you will get zero final magnetization in any case. If you desire to start from an antiferromagnetic state, you may need to define two different atomic species corresponding to sublattices of the same atomic type.(I was puzzled by this statement for a long time, but now I got it) If you fix the magnetization with "nelup/neldw" or with "multiplicity" or with "tot_magnetization", you should not specify starting_magnetization. If you are restarting from a previous run, or from an interrupted run, starting_magnetization is ignored." ################################################### INPUT FILE OF GRAPHENE RIBBON 6 Input file:graphene.rx.in &CONTROL calculation = 'relax' , restart_mode = 'from_scratch' , outdir = '/home/raman/graphene/g55mag/' , pseudo_dir = '/home/raman/accessory-soft/pseudo/' , etot_conv_thr = 1.0e-4 , forc_conv_thr = 1.0e-3 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 8, celldm(1) = 4.67689278, celldm(2) = 8.623989813, celldm(3) = 4.048794087, nat = 12, ntyp = 2,// the largest ntype=10 ecutwfc = 60.D0 , ecutrho = 500.D0 , nosym = .false. , nbnd = 36, nelec = 48, occupations = 'smearing' , degauss = 0.02 , smearing = 'gaussian' , nspin = 2 , starting_magnetization(1) = 1.0, starting_magnetization(2) = -0.5, / &ELECTRONS conv_thr = 1.D-6 , mixing_mode = 'plain' , mixing_beta = 0.7D0 , diagonalization = 'david' , diago_david_ndim = 8, / &IONS ion_dynamics = 'damp' , pot_extrapolation = 'second_order' , wfc_extrapolation = 'second_order' , / ATOMIC_SPECIES C1 12.00000 C.pbe-rrkjus.UPF C2 12.00000 C.pbe-rrkjus.UPF ATOMIC_POSITIONS crystal C1 0.000000000 0.236465542 0.000000000 C2 0.500000000 0.265456486 0.000000000 C1 0.500000000 0.334092417 0.000000000 C2 0.000000000 0.366772814 0.000000000 C1 0.000000000 0.433673757 0.000000000 C2 0.500000000 0.466640035 0.000000000 C1 0.500000000 0.533360168 0.000000000 C2 0.000000000 0.566326232 0.000000000 C1 0.000000000 0.633227130 0.000000000 C2 0.500000000 0.665907475 0.000000000 C1 0.500000000 0.734543349 0.000000000 C2 0.000000000 0.763534596 0.000000000 K_POINTS automatic 13 1 1 0 0 0 *************************************************************** Input file:graphene.scf.in &CONTROL calculation = 'scf' , restart_mode = 'from_scratch' , outdir = '' , pseudo_dir = '' , etot_conv_thr = 1.0e-4 , forc_conv_thr = 1.0e-3 , tstress = .true. , tprnfor = .true. , / &SYSTEM ibrav = 8, celldm(1) = 4.67689278, celldm(2) = 8.623989813, celldm(3) = 4.048794087, nat = 12, ntyp = 2, ecutwfc = 60.D0 , ecutrho = 500.D0 , nosym = .false. , nbnd = 36, nelec = 48, tot_charge = 0.000000, occupations = 'smearing' , degauss = 0.02 , smearing = 'gaussian' , nspin = 2 , starting_magnetization(1) = 1.0, starting_magnetization(2) = -0.5, / *************************************************************** Input file:graphene.band.in &CONTROL calculation = 'nscf' , restart_mode = 'from_scratch' , outdir = '/home/raman/graphene/g55mag/' , pseudo_dir = '/home/raman/accessory-soft/pseudo/' , / &SYSTEM ibrav = 8, celldm(1) = 4.67689278, celldm(2) = 8.623989813, celldm(3) = 4.048794087, nat = 12, ntyp = 2, ecutwfc = 60.D0 , ecutrho = 500.D0 , nosym = .false. , nbnd = 36, nelec = 48, tot_charge = 0.000000, occupations = 'smearing' , degauss = 0.02 , smearing = 'gaussian' , nspin = 2 , starting_magnetization(1) = 1.0, starting_magnetization(2) = -0.5, / &ELECTRONS ................. / ATOMIC_SPECIES ................. ATOMIC_POSITIONS crystal ............... K_POINTS automatic 51 1 1 0 0 0 *************************************************************** Input file:graphene.bands.in &INPUTPP outdir = '/home/raman/graphene/g55mag/' , filband = 'graphenebands.dat' , spin_component = 1 , lsym = .true. , / *************************************************************** Input file:graphene.pdos.in &inputpp outdir='/home/raman/graphene/g55mag/' Emin=-25.0, Emax=10.0, DeltaE=0.1 ngauss=1, degauss=0.02 / *************************************************************** Input file:graphene.pp_spin.in &INPUTPP outdir = '/home/raman/graphene/g55mag/' , filplot = '/home/raman/graphene/g55mag/graphene-spin.plot' , plot_num = 6, / &PLOT nfile = 1 , weight(1) = 1.0, fileout = '/home/raman/graphene/g55mag/graphene-spin.out' , iflag = 3 , output_format = 3 , e1(1) = 4, e1(2) = 0, e1(3) = 0, e2(1) = 0, e2(2) = 10, e2(3) = 0, e3(1) = 0, e3(2) = 0, e3(3) = 5, x0(1) = 0, x0(2) = 0, x0(3) = 0, nx = 50 , ny = 50 , nz = 50 , / The following pictures are the spin-up electronic density. [ Last edited by xirainbow on 2009-8-6 at 22:22 ] |
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3楼2009-08-07 12:04:39
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wuchenwf2楼
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