Dear Pang, Thank you for your kindness. I will correct the input and report the corrected total_magnetization, as soon as possible.
However, I think total_magnetization should not be changed, due to the approach I took in my previous calculation (I have not fixed it, and the correct value calculated from SCF). So, output from start_magnetization=0 is equal to start_magnetization=0.5 or any other values. I have a question about this subject: In chemistry, we discuss about spin multiplicity for molecules (clusters). But, in solid state physics, we discuss about magnetic moment. What is the relationship between spin multiplicity and magnetic moment, if we want to calculate a cluster model with QE? I am not sure, but, I think, if we take Stot=sigma(Si) as the total spin of electrons, the spin multiplicity is 2Stot+1, and the magnetic moment is 2*Stot, which is summation of number of spin-up electrons minus summation of number of spin-down electrons. See Stefano de Gironcoli comment: (http://qe-forge.org/pipermail/pw_forum/2003-March/074663.html) TM = \int (n_up-n_down) d^3r (from Stefano, TM is total_magnetization) Am I right? For, example, for triplet state (Stot=1) of a molecule, we should take the total_magnetization of 2 (which has 2*Stot relationship). For example, see following posts: http://qe-forge.org/pipermail/pw_forum/2013-September/102317.html http://qe-forge.org/pipermail/pw_forum/2006-May/078792.html Now, about my run (4*4 graphene sheet+one Fe doped atom), I have 4 unpaired electron (d6 from Fe). So, I should get total_magnetization near to 4 bohr-magneton. Is it right? ===================== Regards David Foster Ph.D. Student of Chemistry ===================== -------------------------------------------- On Fri, 7/17/15, 庞瑞(PANG Rui) <[email protected]> wrote: Subject: Re: [Pw_forum] Magnetization on the Fe atom doped on the graphene To: "PWSCF Forum" <[email protected]> Date: Friday, July 17, 2015, 11:54 PM Dear David You set "starting_magnetization(3)=0.5", but you only have two elements. Therefore , the starting_magnetization of Fe is actually zero. Best wishes. Pang Rui ------------------庞瑞(PANG Rui)South University of Science and Technology of China/Department of PhysicsNo.1088,Xueyuan Road, Shenzhen,Guangdong ------------------ Original ------------------From: "David Foster"<[email protected]>;Date: Fri, Jul 17, 2015 08:44 PMTo: "pw_forum"<[email protected]>; Subject: [Pw_forum] Magnetization on the Fe atom doped on the graphene Dear Users I have doped one Fe atom in the supercell of graphene, and used "starting_magnetization" keyword (due to the electronic configuration of Fe which is 4s2 3d6). Here it is my input: ===== &CONTROL title = 'graph44' calculation = 'vc-relax' restart_mode = 'from_scratch' outdir = './graph44_relax' pseudo_dir = './' prefix = 'graph44' disk_io = 'default' verbosity = 'default' etot_conv_thr=1.0D-6 forc_conv_thr=1.0D-2 nstep=1000 tstress=.true. tprnfor=.true. / &SYSTEM ibrav = 4 nat = 32 celldm(1)=18.783876326 celldm(3)=2.004008 ntyp = 2 ecutwfc = 75 ecutrho = 500 starting_magnetization(1)=0.5 starting_magnetization(3)=0.5 nspin=2 occupations='smearing' degauss=0.02 smearing='mv' nbnd=160 / &ELECTRONS electron_maxstep = 1000 conv_thr = 1.0D-7 mixing_mode = 'plain' mixing_beta = 0.5 mixing_ndim = 15 diagonalization = 'david' / &IONS ion_dynamics = 'bfgs' / &CELL cell_dynamics = 'bfgs' cell_dofree='2Dxy' / ATOMIC_SPECIES C 12.0107 C.pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.845 Fe.pbe-spn-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal C 0.0827257631375200 0.1654515262750400 0.0000000000000000 1 1 0 C 0.1654515262077270 0.0827257630794374 0.0000000000000000 1 1 0 C 0.3309030525741389 0.1654515262750400 0.0000000000000000 1 1 0 C 0.4136288157449489 0.0827257630794371 0.0000000000000000 1 1 0 C 0.5790803421113629 0.1654515262750400 0.0000000000000000 1 1 0 C 0.6618061051815698 0.0827257630794374 0.0000000000000000 1 1 0 C 0.8272576315479819 0.1654515262750410 0.0000000000000000 1 1 0 C 0.9099833946181889 0.0827257630794374 0.0000000000000000 1 1 0 C 0.0827257632048355 0.4136288157456879 0.0000000000000000 1 1 0 C 0.1654515263331270 0.3309030526662500 0.0000000000000000 1 1 0 C 0.3309030525408510 0.4136288157456870 0.0000000000000000 1 1 0 C 0.4136288157697440 0.3309030526662500 0.0000000000000000 1 1 0 C 0.5790803420780759 0.4136288157456880 0.0000000000000000 1 1 0 C 0.6618061053069669 0.3309030526662500 0.0000000000000000 1 1 0 C 0.8272576315146950 0.4136288157456880 0.0000000000000000 1 1 0 C 0.9099833947435888 0.3309030526662499 0.0000000000000000 1 1 0 C 0.0827257632296303 0.6618061053324988 0.0000000000000000 1 1 0 C 0.1654515264004400 0.5790803421368960 0.0000000000000000 1 1 0 C 0.3309030526662500 0.6618061053325008 0.0000000000000000 1 1 0 C 0.4136288157364559 0.5790803421368959 0.0000000000000000 1 1 0 C 0.5790803421028690 0.6618061053324990 0.0000000000000000 1 1 0 C 0.8272576316400939 0.6618061053324990 0.0000000000000000 1 1 0 C 0.9099833947102990 0.5790803421368960 0.0000000000000000 1 1 0 C 0.0827257631382572 0.9099833946869810 0.0000000000000000 1 1 0 C 0.1654515263090670 0.8272576314913760 0.0000000000000000 1 1 0 C 0.3309030526754809 0.9099833946869810 0.0000000000000000 1 1 0 C 0.4136288157456880 0.8272576314913770 0.0000000000000000 1 1 0 C 0.5790803420114971 0.9099833946869810 0.0000000000000000 1 1 0 C 0.6618061051823049 0.8272576314913748 0.0000000000000000 1 1 0 C 0.8272576315487209 0.9099833946869799 0.0000000000000000 1 1 0 C 0.9099833947195301 0.8272576314913750 0.0000000000000000 1 1 0 Fe 0.6618061052736799 0.5790803421368970 0.0000000000000000 1 1 0 K_POINTS automatic 2 2 1 0 0 0 ==================== and got following scf-converged magnetization in the first step of geometry optimization: ======== Program PWSCF v.5.1.1 starts on 17Jul2015 at 13:41:18 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 12 processors R & G space division: proc/nbgrp/npool/nimage = 12 Reading input from graph44.in Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 2* 2 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1011 606 159 180960 84085 11235 Max 1013 607 160 180966 84119 11239 Sum 12145 7279 1915 2171547 1009209 134837 Generating pointlists ... new r_m : 0.0591 (alat units) 1.1102 (a.u.) for type 1 new r_m : 0.0591 (alat units) 1.1102 (a.u.) for type 2 Title: graph44 bravais-lattice index = 4 lattice parameter (alat) = 18.7839 a.u. unit-cell volume = 11502.3279 (a.u.)^3 number of atoms/cell = 32 number of atomic types = 2 number of electrons = 140.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 75.0000 Ry charge density cutoff = 500.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.5000 number of iterations used = 15 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) nstep = 1000 celldm(1)= 18.783876 celldm(2)= 0.000000 celldm(3)= 2.004008 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.004008 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 0.000000 ) b(2) = ( 0.000000 1.154701 0.000000 ) b(3) = ( 0.000000 0.000000 0.499000 ) PseudoPot. # 1 for C read from file: ./C.pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d965a6b284613baf0982652bb1fc1f03 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.1.1 Using radial grid of 1073 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Fe read from file: ./Fe.pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 12c5fd6419f2a80ca8ce5aff3429efb6 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.1.1 Using radial grid of 1191 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential C 4.00 12.01070 C( 1.00) Fe 16.00 55.84500 Fe( 1.00) Starting magnetic structure atomic species magnetization C 0.500 Fe 0.000 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 C tau( 1) = ( 0.0000000 0.1432852 0.0000000 ) 2 C tau( 2) = ( 0.1240886 0.0716426 0.0000000 ) 3 C tau( 3) = ( 0.2481773 0.1432852 0.0000000 ) 4 C tau( 4) = ( 0.3722659 0.0716426 0.0000000 ) 5 C tau( 5) = ( 0.4963546 0.1432852 0.0000000 ) 6 C tau( 6) = ( 0.6204432 0.0716426 0.0000000 ) 7 C tau( 7) = ( 0.7445319 0.1432852 0.0000000 ) 8 C tau( 8) = ( 0.8686205 0.0716426 0.0000000 ) 9 C tau( 9) = ( -0.1240886 0.3582131 0.0000000 ) 10 C tau( 10) = ( 0.0000000 0.2865704 0.0000000 ) 11 C tau( 11) = ( 0.1240886 0.3582131 0.0000000 ) 12 C tau( 12) = ( 0.2481773 0.2865704 0.0000000 ) 13 C tau( 13) = ( 0.3722659 0.3582131 0.0000000 ) 14 C tau( 14) = ( 0.4963546 0.2865704 0.0000000 ) 15 C tau( 15) = ( 0.6204432 0.3582131 0.0000000 ) 16 C tau( 16) = ( 0.7445319 0.2865704 0.0000000 ) 17 C tau( 17) = ( -0.2481773 0.5731409 0.0000000 ) 18 C tau( 18) = ( -0.1240886 0.5014983 0.0000000 ) 19 C tau( 19) = ( -0.0000000 0.5731409 0.0000000 ) 20 C tau( 20) = ( 0.1240886 0.5014983 0.0000000 ) 21 C tau( 21) = ( 0.2481773 0.5731409 0.0000000 ) 22 C tau( 22) = ( 0.4963546 0.5731409 0.0000000 ) 23 C tau( 23) = ( 0.6204432 0.5014983 0.0000000 ) 24 C tau( 24) = ( -0.3722659 0.7880687 0.0000000 ) 25 C tau( 25) = ( -0.2481773 0.7164261 0.0000000 ) 26 C tau( 26) = ( -0.1240886 0.7880687 0.0000000 ) 27 C tau( 27) = ( -0.0000000 0.7164261 0.0000000 ) 28 C tau( 28) = ( 0.1240886 0.7880687 0.0000000 ) 29 C tau( 29) = ( 0.2481773 0.7164261 0.0000000 ) 30 C tau( 30) = ( 0.3722659 0.7880687 0.0000000 ) 31 C tau( 31) = ( 0.4963546 0.7164261 0.0000000 ) 32 Fe tau( 32) = ( 0.3722659 0.5014983 0.0000000 ) number of k points= 8 Marzari-Vanderbilt smearing, width (Ry)= 0.0200 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 k( 3) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.2500000 k( 4) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.2500000 k( 5) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000 k( 6) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.2500000 k( 7) = ( 0.5000000 -0.2886751 0.0000000), wk = 0.2500000 k( 8) = ( -0.5000000 -0.2886751 0.0000000), wk = 0.2500000 Dense grid: 2171547 G-vectors FFT dimensions: ( 135, 135, 270) Smooth grid: 1009209 G-vectors FFT dimensions: ( 108, 108, 216) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 25.76 Mb ( 10552, 160) NL pseudopotentials 42.83 Mb ( 10552, 266) Each V/rho on FFT grid 12.79 Mb ( 419175, 2) Each G-vector array 1.38 Mb ( 180962) G-vector shells 1.38 Mb ( 180962) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 103.05 Mb ( 10552, 640) Each subspace H/S matrix 1.56 Mb ( 320, 320) Each <psi_i|beta_j> matrix 0.65 Mb ( 266, 160) Arrays for rho mixing 95.94 Mb ( 419175, 15) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms Check: negative starting charge=(component1): -0.000923 Check: negative starting charge=(component2): -0.000347 starting charge 139.99827, renormalised to 140.00000 negative rho (up, down): 9.232E-04 3.468E-04 Starting wfc are 134 randomized atomic wfcs + 26 random wfc total cpu time spent up to now is 85.0 secs per-process dynamical memory: 427.7 Mb Self-consistent Calculation iteration # 1 ecut= 75.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 negative rho (up, down): 8.979E-04 5.715E-04 Magnetic moment per site: atom: 1 charge: 1.6553 magn: 0.4208 constr: 0.0000 atom: 2 charge: 1.6564 magn: 0.4234 constr: 0.0000 atom: 3 charge: 1.6879 magn: 0.4233 constr: 0.0000 atom: 4 charge: 1.6476 magn: 0.4301 constr: 0.0000 atom: 5 charge: 1.6901 magn: 0.4219 constr: 0.0000 atom: 6 charge: 1.6540 magn: 0.4268 constr: 0.0000 atom: 7 charge: 1.6913 magn: 0.4182 constr: 0.0000 atom: 8 charge: 1.6145 magn: 0.4197 constr: 0.0000 atom: 9 charge: 1.6534 magn: 0.4214 constr: 0.0000 atom: 10 charge: 1.6897 magn: 0.4144 constr: 0.0000 atom: 11 charge: 1.6909 magn: 0.4336 constr: 0.0000 atom: 12 charge: 1.6847 magn: 0.4380 constr: 0.0000 atom: 13 charge: 1.8452 magn: 0.4414 constr: 0.0000 atom: 14 charge: 1.6811 magn: 0.4409 constr: 0.0000 atom: 15 charge: 1.6933 magn: 0.4303 constr: 0.0000 atom: 16 charge: 1.6533 magn: 0.4169 constr: 0.0000 atom: 17 charge: 1.6536 magn: 0.4270 constr: 0.0000 atom: 18 charge: 1.6926 magn: 0.4206 constr: 0.0000 atom: 19 charge: 1.6876 magn: 0.4265 constr: 0.0000 atom: 20 charge: 1.6853 magn: 0.4360 constr: 0.0000 atom: 21 charge: 1.8448 magn: 0.4443 constr: 0.0000 atom: 22 charge: 1.8439 magn: 0.4420 constr: 0.0000 atom: 23 charge: 1.6483 magn: 0.4396 constr: 0.0000 atom: 24 charge: 1.6135 magn: 0.4298 constr: 0.0000 atom: 25 charge: 1.6880 magn: 0.4233 constr: 0.0000 atom: 26 charge: 1.6520 magn: 0.4145 constr: 0.0000 atom: 27 charge: 1.6883 magn: 0.4244 constr: 0.0000 atom: 28 charge: 1.6521 magn: 0.4257 constr: 0.0000 atom: 29 charge: 1.6838 magn: 0.4368 constr: 0.0000 atom: 30 charge: 1.6563 magn: 0.4340 constr: 0.0000 atom: 31 charge: 1.6501 magn: 0.4374 constr: 0.0000 atom: 32 charge: 11.4685 magn: -0.0036 constr: 0.0000 total cpu time spent up to now is 378.9 secs total energy = -630.04480293 Ry Harris-Foulkes estimate = -629.83142751 Ry estimated scf accuracy < 5.43017607 Ry total magnetization = 4.29 Bohr mag/cell absolute magnetization = 4.85 Bohr mag/cell iteration # 2 ecut= 75.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 3.88E-03, avg # of iterations = 5.8 negative rho (up, down): 2.473E-03 2.683E-03 . . . . . total cpu time spent up to now is 3943.6 secs total energy = -632.02402317 Ry Harris-Foulkes estimate = -632.02402327 Ry estimated scf accuracy < 0.00000019 Ry total magnetization = 0.01 Bohr mag/cell absolute magnetization = 0.01 Bohr mag/cell iteration # 25 ecut= 75.00 Ry beta=0.50 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.4 negative rho (up, down): 8.601E-04 8.602E-04 Magnetic moment per site: atom: 1 charge: 1.6815 magn: -0.0001 constr: 0.0000 atom: 2 charge: 1.6811 magn: 0.0001 constr: 0.0000 atom: 3 charge: 1.7051 magn: 0.0000 constr: 0.0000 atom: 4 charge: 1.6858 magn: -0.0000 constr: 0.0000 atom: 5 charge: 1.7065 magn: 0.0000 constr: 0.0000 atom: 6 charge: 1.6828 magn: 0.0001 constr: 0.0000 atom: 7 charge: 1.7076 magn: -0.0001 constr: 0.0000 atom: 8 charge: 1.6525 magn: 0.0001 constr: 0.0000 atom: 9 charge: 1.6832 magn: -0.0001 constr: 0.0000 atom: 10 charge: 1.7073 magn: 0.0001 constr: 0.0000 atom: 11 charge: 1.7140 magn: -0.0001 constr: 0.0000 atom: 12 charge: 1.7107 magn: 0.0001 constr: 0.0000 atom: 13 charge: 1.8439 magn: -0.0001 constr: 0.0000 atom: 14 charge: 1.7097 magn: 0.0000 constr: 0.0000 atom: 15 charge: 1.7123 magn: -0.0000 constr: 0.0000 atom: 16 charge: 1.6812 magn: 0.0001 constr: 0.0000 atom: 17 charge: 1.6792 magn: -0.0000 constr: 0.0000 atom: 18 charge: 1.7101 magn: 0.0001 constr: 0.0000 atom: 19 charge: 1.7064 magn: -0.0000 constr: 0.0000 atom: 20 charge: 1.7108 magn: 0.0001 constr: 0.0000 atom: 21 charge: 1.8440 magn: -0.0001 constr: 0.0000 atom: 22 charge: 1.8405 magn: -0.0001 constr: 0.0000 atom: 23 charge: 1.6823 magn: 0.0001 constr: 0.0000 atom: 24 charge: 1.6504 magn: -0.0000 constr: 0.0000 atom: 25 charge: 1.7100 magn: 0.0001 constr: 0.0000 atom: 26 charge: 1.6796 magn: 0.0000 constr: 0.0000 atom: 27 charge: 1.7138 magn: 0.0000 constr: 0.0000 atom: 28 charge: 1.6791 magn: -0.0000 constr: 0.0000 atom: 29 charge: 1.7077 magn: 0.0001 constr: 0.0000 atom: 30 charge: 1.6835 magn: -0.0001 constr: 0.0000 atom: 31 charge: 1.6800 magn: 0.0001 constr: 0.0000 atom: 32 charge: 11.1637 magn: 0.0012 constr: 0.0000 total cpu time spent up to now is 4107.5 secs End of self-consistent calculation ------ SPIN UP ------------ k = 0.0000 0.0000 0.0000 (126127 PWs) bands (ev): =================================================================== we know that for a single electron |μS| = √3 μB, or approximately 1.73 Bohr magnetons. For my supercell, I have only one Fe, so, I expected to get magnetization greater than one (for Fe atom, there is 4 unpaired electron). But, I got 0.01 Bohr-magneton. Any help? Regards David Foster Ph.D. Student of Chemistry _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum -----Inline Attachment Follows----- _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
