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Non convergence in SOC and PBE+U calculation Date: 2024/03/16 00:33 Name: Tong Zhao   <zb2201114@buaa.edu.cn> Hi, I used OpenMX to calculate the exchange constant of monolayer Fe3GeTe2. When SOC is considered and hubbard U is not considered, it can converge. However, when SOC and hubbard U are both considered, they did not converge(VASP calculation can converge). Can you give me some suggestions? The input file and calculation results are as follows. Complete input file: System.CurrentDirectory      ./ System.Name        openmx Species.Number        3 <Definition.of.Atomic.Species     Te  Te7.0-s3p2d2    Te_PBE19     Ge  Ge7.0-s2p1d1    Ge_PBE19     Fe  Fe5.5H-s2p2d1  Fe_PBE19H Definition.of.Atomic.Species> Atoms.Number        6 Atoms.SpeciesAndCoordinates.Unit        FRAC <Atoms.SpeciesAndCoordinates     1  Te  0.8333280601281603  0.5000564909314401  0.6271889146001851  8.0  8.0 0 0 0 0 0 off     2  Te  0.8333280852031417  0.5000565056500333  0.3728150769706083  8.0  8.0 0 0 0 0  0 off     3  Ge  0.4999943017799435  0.8333883894206418  0.5000002791969226  2.0  2.0 0 0 0 0 0 off     4  Fe  0.1666609145730266  0.1667218772791803  0.5611173688136599  10.0  6.0 0 0 0 0 0 off     5  Fe  0.1666609351287335  0.1667218796736692  0.4388836142707837  10.0  6.0 0 0 0 0 0 off     6  Fe  0.8333273789033984  0.5000544368582857  0.5000005354906127  10.0  6.0 0 0 0 0 0 off Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit        Ang <Atoms.UnitVectors     4.0527854912403525    0.0000000000000000    0.0000000000000000     -2.0263907990276366    3.5098160134282494    0.0000000000000000     0.0000000000000012    0.0000000000000021  20.2216390399999995 Atoms.UnitVectors> scf.Hubbard.U ON scf.DFTU.Type 1 <Hubbard.U.values  # eV     Te 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0     Ge 1s 0.0 2s 0.0 1p 0.0 1d 0.0     Fe 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 4.0 Hubbard.U.values> <Hund.J.values      # eV     Te 1s 0.0 2s 0.0 3s 0.0 1p 0.0 2p 0.0 1d 0.0 2d 0.0     Ge 1s 0.0 2s 0.0 1p 0.0 1d 0.0     Fe 1s 0.0 2s 0.0 1p 0.0 2p 0.0 1d 0.0 Hund.J.values> scf.Kgrid        15 15 1 scf.maxIter        900 scf.Mixing.History        50 scf.Mixing.StartPulay      20 scf.ElectronicTemperature        1000 scf.energycutoff        150 scf.Init.Mixing.Weight        0.01 scf.Min.Mixing.Weight        0.01 scf.Max.Mixing.Weight        0.1 scf.criterion            1.0e-6 scf.XcType        GGA-PBE Some information in the results: *********************************************************** ***********************************************************                   SCF history at MD= 1 *********************************************************** ***********************************************************   SCF=  1  NormRD=  1.000000000000  Uele= -100.859809579589   SCF=  2  NormRD=  0.074408279319  Uele= -100.859367597773   SCF=  3  NormRD=  0.089996702699  Uele= -100.860176897035   SCF=  4  NormRD=  0.099436917669  Uele= -100.861126481780   SCF=  5  NormRD=  0.102603295811  Uele= -100.862080255593   SCF=  6  NormRD=  0.100366464820  Uele= -100.862971248789   SCF=  7  NormRD=  0.036094130956  Uele= -100.870301571467   SCF=  8  NormRD=  0.038386580841  Uele= -100.869338458350   SCF=  9  NormRD=  0.057295616998  Uele= -100.866939064024   SCF=  10  NormRD=  0.070414022848  Uele= -100.865961449969   SCF=  11  NormRD=  0.077812334309  Uele= -100.865278886482   SCF=  12  NormRD=  0.079863531654  Uele= -100.864656633008   ...   SCF= 880  NormRD=  0.221729848780  Uele= -100.868794835577   SCF= 881  NormRD=  0.250554666922  Uele= -100.868895951275   SCF= 882  NormRD=  0.271797938809  Uele= -100.869127832244   SCF= 883  NormRD=  0.293854990620  Uele= -100.869151201041   SCF= 884  NormRD=  0.301160934594  Uele= -100.868913205710   SCF= 885  NormRD=  0.317336466032  Uele= -100.868609663993   SCF= 886  NormRD=  0.330084453416  Uele= -100.868625486523   SCF= 887  NormRD=  0.368154616447  Uele= -100.869352104674   SCF= 888  NormRD=  0.349738900069  Uele= -100.868207368500   SCF= 889  NormRD=  0.328515683457  Uele= -100.865635827901   SCF= 890  NormRD=  0.328066783782  Uele= -100.866607236996   SCF= 891  NormRD=  0.313560305543  Uele= -100.866087357872   SCF= 892  NormRD=  0.316195263659  Uele= -100.866758132083   SCF= 893  NormRD=  0.322638254316  Uele= -100.866007986047   SCF= 894  NormRD=  0.319630574834  Uele= -100.864944678989   SCF= 895  NormRD=  0.320884185845  Uele= -100.865495710874   SCF= 896  NormRD=  0.324567355657  Uele= -100.866044118379   SCF= 897  NormRD=  0.310303800569  Uele= -100.864270237429   SCF= 898  NormRD=  0.311012176360  Uele= -100.865250685681   SCF= 899  NormRD=  0.331504437923  Uele= -100.865213293140   SCF= 900  NormRD=  0.333808944594  Uele= -100.865077798082 Thanks in advance.

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Re: Non convergence in SOC and PBE+U calculation ( No.1 ) Date: 2024/03/20 13:08 Name: Naoya Yamaguchi Hi, How about changing the mixing way? According to https://www.openmx-square.org/openmx_man3.9/node40.html , you should use `RMM-DIISH`. Regards, Naoya Yamaguchi Re: Non convergence in SOC and PBE+U calculation ( No.2 ) Date: 2024/04/08 23:03 Name: Tong Zhao  <zb2201114@buaa.edu.cn> Thank you very much. I tried `RMM-DIISH` and it has converged

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