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non-collinear DFT: problem in fixing spin orientation Date: 2014/03/02 18:38 Name: Tamal Goswami Respected Sir, I am computing magnetic anisotropy using openmx version 3.5. However, whem I am fixing the unpaired spin in a particular direction and calculating the energy at that spin-orientation, after the completion/convergence of the run the spin is not fixed at that position. I am attaching the input and the output for your kind inspection. The input is as follows: System.CurrrentDirectory ./ # default=./ System.Name Cr_p90fld0 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (0-2) DATA.PATH ../../DFT_DATA06 # # Definition of Atomic Species # Species.Number 3 <Definition.of.Atomic.Species C C3.5-s2p1 C_CA11 Cr Cr5.0-s2p1d1 Cr_CA H H4.0-s1 H_CA Definition.of.Atomic.Species> # # Atoms # Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU Atoms.Number 61 <Atoms.SpeciesAndCoordinates 1 C -2.00430573 -0.59817821 4.30002818 2.0 2.0 0.00 0.00 0.00 0.00 1 2 C -1.89228697 0.81793418 4.31342587 2.0 2.0 0.00 0.00 0.00 0.00 1 3 C -1.48655115 1.41405363 3.08872466 2.0 2.0 0.00 0.00 0.00 0.00 1 4 C -0.20353974 2.0256817 3.0994408 2.0 2.0 0.00 0.00 0.00 0.00 1 5 C 0.49755568 1.95745626 4.33338913 2.0 2.0 0.00 0.00 0.00 0.00 1 6 C 1.66856185 1.15198191 4.3296978 2.0 2.0 0.00 0.00 0.00 0.00 1 7 C 1.97737509 0.52514739 3.09256204 2.0 2.0 0.00 0.00 0.00 0.00 1 8 C 1.86535997 -0.89095512 3.07816442 2.0 2.0 0.00 0.00 0.00 0.00 1 9 C 1.45962415 -1.48707457 4.30286562 2.0 2.0 0.00 0.00 0.00 0.00 1 10 C 0.1766091 -2.09871251 4.29314943 2.0 2.0 0.00 0.00 0.00 0.00 1 11 C -0.52348638 -2.03047723 3.05920484 2.0 2.0 0.00 0.00 0.00 0.00 1 12 C -1.69450243 -1.22400298 3.06290601 2.0 2.0 0.00 0.00 0.00 0.00 1 13 C -1.99533006 -0.57383789 1.83616476 2.0 2.0 0.00 0.00 0.00 0.00 1 14 C -1.98635075 -0.5494877 -0.62869862 2.0 2.0 0.00 0.00 0.00 0.00 1 15 C -1.8833113 0.8422745 1.84956244 2.0 2.0 0.00 0.00 0.00 0.00 1 16 C -1.87433199 0.86662469 -0.61530093 2.0 2.0 0.00 0.00 0.00 0.00 1 17 C -1.47757548 1.43839394 0.62486123 2.0 2.0 0.00 0.00 0.00 0.00 1 18 C -1.46859617 1.46274413 -1.84000214 2.0 2.0 0.00 0.00 0.00 0.00 1 19 C -0.19456408 2.05002201 0.63557737 2.0 2.0 0.00 0.00 0.00 0.00 1 20 C -0.18558477 2.0743722 -1.829286 2.0 2.0 0.00 0.00 0.00 0.00 1 21 C 0.50653135 1.98179657 1.8695257 2.0 2.0 0.00 0.00 0.00 0.00 1 22 C 0.51451072 2.00613692 -0.59534141 2.0 2.0 0.00 0.00 0.00 0.00 1 23 C 1.67753752 1.17632222 1.86583437 2.0 2.0 0.00 0.00 0.00 0.00 1 24 C 1.68551689 1.20066257 -0.59903274 2.0 2.0 0.00 0.00 0.00 0.00 1 25 C 1.98635075 0.5494877 0.62869862 2.0 2.0 0.00 0.00 0.00 0.00 1 26 C 1.99533006 0.57383789 -1.83616476 2.0 2.0 0.00 0.00 0.00 0.00 1 27 C 1.87333569 -0.86662465 0.61429725 2.0 2.0 0.00 0.00 0.00 0.00 1 28 C 1.882315 -0.84227446 -1.85056612 2.0 2.0 0.00 0.00 0.00 0.00 1 29 C 1.46859982 -1.46273425 1.8390022 2.0 2.0 0.00 0.00 0.00 0.00 1 30 C 1.47757913 -1.43838406 -0.62586117 2.0 2.0 0.00 0.00 0.00 0.00 1 31 C 0.18558477 -2.0743722 1.829286 2.0 2.0 0.00 0.00 0.00 0.00 1 32 C 0.19456408 -2.05002201 -0.63557737 2.0 2.0 0.00 0.00 0.00 0.00 1 33 C -0.51451072 -2.00613692 0.59534141 2.0 2.0 0.00 0.00 0.00 0.00 1 34 C -0.50553141 -1.98178673 -1.86952196 2.0 2.0 0.00 0.00 0.00 0.00 1 35 C -1.68551689 -1.20066257 0.59903274 2.0 2.0 0.00 0.00 0.00 0.00 1 36 C -1.67653758 -1.17631238 -1.86583063 2.0 2.0 0.00 0.00 0.00 0.00 1 37 Cr 0 0 0 9.0 5.0 90.00 0.00 0.00 0.00 1 38 C -1.97737509 -0.52514739 -3.09256204 2.0 2.0 0.00 0.00 0.00 0.00 1 39 C -1.86535632 0.890965 -3.07916436 2.0 2.0 0.00 0.00 0.00 0.00 1 40 C -1.45962051 1.48708444 -4.30386557 2.0 2.0 0.00 0.00 0.00 0.00 1 41 C -0.1766091 2.09871251 -4.29314943 2.0 2.0 0.00 0.00 0.00 0.00 1 42 C 0.52348638 2.03047723 -3.05920484 2.0 2.0 0.00 0.00 0.00 0.00 1 43 C 1.69450243 1.22400298 -3.06290601 2.0 2.0 0.00 0.00 0.00 0.00 1 44 C 2.00430573 0.59817821 -4.30002818 2.0 2.0 0.00 0.00 0.00 0.00 1 45 C 1.89129067 -0.81793415 -4.31442955 2.0 2.0 0.00 0.00 0.00 0.00 1 46 C 1.48655479 -1.41404375 -3.0897246 2.0 2.0 0.00 0.00 0.00 0.00 1 47 C 0.20353974 -2.0256817 -3.0994408 2.0 2.0 0.00 0.00 0.00 0.00 1 48 C -0.49655574 -1.95744641 -4.33338539 2.0 2.0 0.00 0.00 0.00 0.00 1 49 C -1.66756191 -1.15197207 -4.32969406 2.0 2.0 0.00 0.00 0.00 0.00 1 50 H -2.30206104 -1.15566202 5.16248431 0.5 0.5 0.00 0.00 0.00 0.00 1 51 H -2.10028323 1.39832398 5.18845 0.5 0.5 0.00 0.00 0.00 0.00 1 52 H 0.16514554 2.47761167 5.20836504 0.5 0.5 0.00 0.00 0.00 0.00 1 53 H 2.27658015 1.02539351 5.20171049 0.5 0.5 0.00 0.00 0.00 0.00 1 54 H 2.07928215 -1.47553856 5.17528518 0.5 0.5 0.00 0.00 0.00 0.00 1 55 H -0.23392039 -2.5783063 5.1559642 0.5 0.5 0.00 0.00 0.00 0.00 1 56 H -2.07827857 1.47555828 -5.17628138 0.5 0.5 0.00 0.00 0.00 0.00 1 57 H 0.23392039 2.5783063 -5.1559642 0.5 0.5 0.00 0.00 0.00 0.00 1 58 H 2.30306098 1.15567186 -5.16248057 0.5 0.5 0.00 0.00 0.00 0.00 1 59 H 2.09828698 -1.39833379 -5.18945742 0.5 0.5 0.00 0.00 0.00 0.00 1 60 H -0.16514554 -2.47761167 -5.20836504 0.5 0.5 0.00 0.00 0.00 0.00 1 61 H -2.27658015 -1.02539351 -5.20171049 0.5 0.5 0.00 0.00 0.00 0.00 1 Atoms.SpeciesAndCoordinates> # # SCF or Electronic System # scf.XcType LSDA-CA # LDA|LSDA-CA|LSDA-PW|GGA-PBE scf.SpinPolarization nc # On|Off|NC scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 120.0 # default=150 (Ry) #scf.Ngrid 140 140 100 # about=200 (Ry) scf.maxIter 400 # default=40 scf.EigenvalueSolver Cluster # DC|GDC|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk scf.Kerker.factor 40.0 # default=1 scf.Init.Mixing.Weight 0.1 # default=0.30 scf.Min.Mixing.Weight 0.04 # default=0.001 scf.Max.Mixing.Weight 0.4 # default=0.40 scf.Mixing.History 5 # default=5 scf.Mixing.StartPulay 6 # default=6 scf.Mixing.EveryPulay 6 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) scf.system.charge +2.0 # default=0.00 scf.Constraint.NC.Spin on # on | off scf.Electric.Field 0.0 0.0 0.000000000 scf.restart off # # 1D FFT # 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3DFFT.EnergyCutoff*3.0 (Ry) # # MD or Geometry Optimization # MD.Type Nomd # Opt|EF|BFGS|RF|DIIS MD.Opt.DIIS.History 10 # default=3 MD.Opt.StartDIIS 6 # default=5 MD.Opt.EveryDIIS 5 # default=10 MD.maxIter 200 # MD.Opt.criterion 1.0e-4 # default=1.0e-4 (a.u.) The output says: SCF= 1 NormRD= 1.000000000000 Uele= -85.894261729920 SCF= 2 NormRD= 24.123545117459 Uele= -84.804687721553 SCF= 3 NormRD= 24.096905111473 Uele= -84.804438268536 SCF= 4 NormRD= 23.835063403380 Uele= -84.802462288218 SCF= 5 NormRD= 23.589189332536 Uele= -84.808751477195 SCF= 6 NormRD= 13.295336747445 Uele= -84.820143853246 SCF= 7 NormRD= 13.166609184586 Uele= -84.835266649356 SCF= 8 NormRD= 13.044237364157 Uele= -84.852373567644 SCF= 9 NormRD= 12.927606299971 Uele= -84.870745720361 SCF= 10 NormRD= 14.422375384873 Uele= -95.823591208249 SCF= 11 NormRD= 14.349446580225 Uele= -95.818119921794 SCF= 12 NormRD= 13.693365555857 Uele= -95.759276075161 SCF= 13 NormRD= 12.823686152579 Uele= -95.665337465189 SCF= 14 NormRD= 10.267968024461 Uele= -95.560936577042 SCF= 15 NormRD= 8.750414231528 Uele= -95.479038714896 SCF= 16 NormRD= 2.260660172532 Uele= -94.767116270570 SCF= 17 NormRD= 2.254116223933 Uele= -94.777036755779 SCF= 18 NormRD= 2.198303619654 Uele= -94.865805408312 SCF= 19 NormRD= 2.153241106207 Uele= -94.922129331831 SCF= 20 NormRD= 2.114611500622 Uele= -94.958830293031 SCF= 21 NormRD= 2.080619117030 Uele= -94.983590388948 SCF= 22 NormRD= 1.088493689300 Uele= -95.552325450734 SCF= 23 NormRD= 1.084547904047 Uele= -95.552520308465 SCF= 24 NormRD= 1.057274171079 Uele= -95.554011357232 SCF= 25 NormRD= 1.033977202192 Uele= -95.556066667124 SCF= 26 NormRD= 1.013699119492 Uele= -95.558355344338 SCF= 27 NormRD= 0.995773542737 Uele= -95.560691946186 SCF= 28 NormRD= 0.542816069394 Uele= -96.056260322354 SCF= 29 NormRD= 0.541460748814 Uele= -96.056006985629 SCF= 30 NormRD= 0.532177609788 Uele= -96.054299342946 SCF= 31 NormRD= 0.523602490787 Uele= -96.053086397526 SCF= 32 NormRD= 0.515612356921 Uele= -96.052186333975 SCF= 33 NormRD= 0.508122865615 Uele= -96.051487783935 SCF= 34 NormRD= 0.285033589919 Uele= -96.100367067420 SCF= 35 NormRD= 0.284233501864 Uele= -96.100326139827 SCF= 36 NormRD= 0.278903577027 Uele= -96.100081518528 SCF= 37 NormRD= 0.274034525875 Uele= -96.100081130539 The final spin orientation is also given in the output as: Total spin moment (muB) 0.000000000 Angles (Deg) 0.203863767 0.000000000 Up Down Sum Diff theta phi 1 C 1.95006 1.95006 3.90012 0.00000 179.97757 -0.00000 2 C 1.94743 1.94743 3.89487 0.00000 0.02719 180.00000 3 C 1.97609 1.97609 3.95219 0.00000 179.99732 -0.00000 4 C 1.96867 1.96867 3.93735 0.00000 0.00557 180.00000 5 C 1.94850 1.94850 3.89699 0.00000 179.99872 180.00000 6 C 1.94719 1.94718 3.89437 0.00000 0.00091 0.00000 7 C 1.97385 1.97385 3.94769 0.00000 0.06124 0.00000 8 C 1.97462 1.97462 3.94924 0.00000 179.98973 180.00000 9 C 1.94578 1.94578 3.89156 0.00000 179.97741 -0.00000 10 C 1.95103 1.95102 3.90205 0.00000 0.01238 180.00000 11 C 1.97507 1.97507 3.95015 0.00000 179.98322 0.00000 12 C 1.97383 1.97383 3.94765 0.00000 0.00562 180.00000 13 C 1.97177 1.97177 3.94355 0.00000 179.99481 180.00000 14 C 1.95236 1.95236 3.90473 0.00000 179.98047 180.00000 15 C 1.96925 1.96925 3.93850 0.00000 0.00138 180.00000 16 C 1.95048 1.95048 3.90096 0.00000 179.94870 180.00000 17 C 1.95207 1.95207 3.90413 0.00000 179.98497 180.00000 18 C 1.96636 1.96635 3.93271 0.00000 0.00167 -0.00000 19 C 1.95108 1.95108 3.90215 0.00000 0.00466 0.00000 20 C 1.96544 1.96544 3.93087 0.00000 179.99321 180.00000 21 C 1.96955 1.96955 3.93911 0.00000 179.99484 180.00000 22 C 1.94925 1.94925 3.89850 0.00000 0.00983 180.00000 23 C 1.96878 1.96878 3.93757 0.00000 179.99911 180.00000 24 C 1.94737 1.94737 3.89473 0.00000 0.00749 -0.00000 25 C 1.95385 1.95385 3.90771 0.00000 0.00754 -0.00000 26 C 1.96559 1.96559 3.93119 0.00000 0.00430 180.00000 27 C 1.95202 1.95202 3.90404 0.00000 179.99956 0.00000 28 C 1.96442 1.96442 3.92883 0.00000 0.01548 0.00000 29 C 1.97000 1.97000 3.94001 0.00000 179.97824 0.00000 30 C 1.95376 1.95376 3.90753 0.00000 179.97470 -0.00000 31 C 1.97124 1.97124 3.94247 0.00000 0.00575 -0.00000 32 C 1.94948 1.94948 3.89895 0.00000 0.11427 180.00000 33 C 1.95362 1.95362 3.90724 0.00000 179.99571 -0.00000 34 C 1.96765 1.96765 3.93530 0.00000 179.98552 180.00000 35 C 1.95306 1.95306 3.90612 0.00000 0.00291 180.00000 36 C 1.96618 1.96618 3.93235 0.00000 179.96057 0.00000 37 Cr 7.56549 7.56548 15.13097 0.00000 0.00612 -0.00000 38 C 1.97100 1.97100 3.94200 0.00000 0.00985 180.00000 39 C 1.96944 1.96944 3.93887 0.00000 179.99695 0.00000 40 C 1.94588 1.94588 3.89176 0.00000 0.00670 180.00000 41 C 1.94837 1.94837 3.89675 0.00000 179.99762 -0.00000 42 C 1.96979 1.96979 3.93959 0.00000 0.00786 0.00000 43 C 1.96878 1.96878 3.93757 0.00000 179.99195 0.00000 44 C 1.94940 1.94940 3.89880 0.00000 179.99675 180.00000 45 C 1.94538 1.94537 3.89075 0.00000 0.00842 0.00000 46 C 1.97425 1.97425 3.94851 0.00000 179.99007 180.00000 47 C 1.96866 1.96866 3.93733 0.00000 0.01131 -0.00000 48 C 1.94729 1.94729 3.89459 0.00000 179.97389 -0.00000 49 C 1.94630 1.94630 3.89260 0.00000 0.00139 0.00000 50 H 0.52951 0.52951 1.05901 0.00000 0.00293 -0.00000 51 H 0.52979 0.52979 1.05959 0.00000 179.94905 -0.00000 52 H 0.53034 0.53034 1.06069 0.00000 0.00098 0.00000 53 H 0.53011 0.53011 1.06021 0.00000 179.98232 0.00000 54 H 0.52980 0.52980 1.05960 0.00000 0.00885 180.00000 55 H 0.52964 0.52964 1.05928 0.00000 179.90587 180.00000 56 H 0.53075 0.53075 1.06151 0.00000 179.98447 0.00000 57 H 0.53068 0.53068 1.06136 0.00000 179.94355 -0.00000 58 H 0.53039 0.53039 1.06077 0.00000 179.96053 180.00000 59 H 0.53065 0.53065 1.06130 0.00000 0.01393 180.00000 60 H 0.53081 0.53081 1.06163 0.00000 179.92088 0.00000 61 H 0.53075 0.53075 1.06150 0.00000 179.99426 180.00000 Sum of MulP: up = 108.00001 down = 107.99999 total= 216.00000 ideal(neutral)= 218.00000 However, when considering the theta other than 0.00 or 180.00 degree, the total spin moment is zero always. Any angle other than 0.00, 90.00, or 180.00 turns to theta 180.00 in the output, not getting fixed to that particular angle. Please suggest what to do at the earliest. Sincerely, Tamal

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Re: non-collinear DFT: problem in fixing spin orientation ( No.1 ) Date: 2014/03/17 16:45 Name: T. Ozaki Hi, It seems that the magnetic moment at each site is almost zero. In this case, the angle of spin does not have any meaning, that is, the angle of 0 degree is the same as 90, 180,...etc. Also, to fix the spin orietation, the use of "scf.Mixing.Type=rmm-diis" is better than "scf.Mixing.Type=rmm-diisk". Regards, TO Re: non-collinear DFT: problem in fixing spin orientation ( No.2 ) Date: 2014/03/19 01:08 Name: Tamal Goswami  <tamal.nbu@gmail.com> Respected Sir, Thanks for your reply. The system contains one transition metal ion which has four unpaired electrons. For other spin orientations the spin moment is correctly predicted but for a particular angle like -90 the spin moment is zero with Rmm-Diis and even with simple scf.mixing.type. Please suggest. Sincerely, Tamal Re: non-collinear DFT: problem in fixing spin orientation ( No.3 ) Date: 2014/04/14 15:29 Name: T. Ozaki Hi, I think the problem has been resolved in OpenMX Ver. 3.7. Could you try to perform the calculation by Ver. 3.7, and report what happens? Thank you for your cooperation in advance. Regards, TO

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