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Openmx中Graphene的优化问题！ 已有2人参与
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小虾最近在学习Openmx，想用它来优化Graphene，元胞中使用了两个C原子，但是一直得不到收敛的结果，程序一直运行到最大循环数然后被强制终止，请大侠帮忙看看问题出在哪了？谢谢！下面是我的输入文件： # Graphene written by XXX System.CurrrentDirectory /home/wangdb/Workspaces/Openmx/work-wdb/ # default=./ System.Name graphene DATA.PATH /home/wangdb/Workspaces/Openmx/DFT_DATA06 # default=../DFT_DATA11 level.of.stdout 1 # default=1 (1-3) level.of.fileout 1 # default=1 (1-3) # Definition of Atomic Species Species.Number 1 <Definition.of.Atomic.Species C C6.0-s2p2d1 C_PBE Definition.of.Atomic.Species> # Atoms Atoms.Number 2 Atoms.SpeciesAndCoordinates.Unit FRAC # Ang|AU <Atoms.SpeciesAndCoordinates # Unit=Ang. 1 C 0.000000000000 0.000000000000 0.000000000000 2.0 2.0 2 C 0.333333333333 -0.333333333333 0.000000000000 2.0 2.0 Atoms.SpeciesAndCoordinates> Atoms.UnitVectors.Unit AU # Ang|AU <Atoms.UnitVectors # unit=Ang. 2.3045392835 3.99157912706038 0.000000000000 2.3045392835 -3.99157912706038 0.000000000000 0.000000000000 0.000000000000 20.9080342511016 Atoms.UnitVectors> # SCF or Electronic System scf.XcType LDA # LDA|LSDA-CA|LSDA-PW scf.SpinPolarization off # On|Off scf.ElectronicTemperature 300.0 # default=300 (K) scf.energycutoff 700.0 # default=150 (Ry) scf.maxIter 100 # default=40 scf.EigenvalueSolver band # Recursion|Cluster|Band scf.lapack.dste dstevx # dstegr|dstedc|dstevx, default=dstegr scf.Kgrid 24 24 1 # means 4x4x4 scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay scf.Init.Mixing.Weight 0.010 # default=0.30 scf.Min.Mixing.Weight 0.001 # default=0.001 scf.Max.Mixing.Weight 0.200 # default=0.40 scf.Mixing.History 15 # default=5 scf.Mixing.StartPulay 5 # default=6 scf.criterion 1.0e-6 # default=1.0e-6 (Hartree) # 1D FFT 1DFFT.NumGridK 900 # default=900 1DFFT.NumGridR 900 # default=900 1DFFT.EnergyCutoff 3600.0 # default=3600 (Ry) # SCF Order-N orderN.HoppingRanges 8.389 # default=5.0 (Ang) orderN.NumHoppings 2 # default=2 orderN.KrylovH.order 800 # default=400 # MD or Geometry Optimization MD.Type opt # Nomd|Opt|DIIS|NVE|NVT_VS|NVT_NH MD.Opt.DIIS.History 7 # default=7 MD.Opt.StartDIIS 5 # default=5 MD.maxIter 100 # default=1 MD.TimeStep 1.0 # default=0.5 (fs) MD.Opt.criterion 1.0e-7 # default=1.0e-4 (Hartree/bohr) |
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【答案】应助回帖
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感谢参与，应助指数 +1
fzx2008: 金币+2, 谢谢指导 2014-03-17 10:32:06
感谢参与，应助指数 +1
fzx2008: 金币+2, 谢谢指导 2014-03-17 10:32:06
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我覺得你直接去 OPENMX 官方發問會比較快 http://www.openmx-square.org/forum/patio.cgi 小木蟲上似乎很很很少人用 OPENMX OPENMX.... 不好上手 |
2楼2014-03-17 03:54:12
y1ding
铁杆木虫 (著名写手)
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【答案】应助回帖
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wdaobin: 金币+10, ★★★很有帮助, 谢谢！ 2014-03-19 21:06:53
感谢参与，应助指数 +1
wdaobin: 金币+10, ★★★很有帮助, 谢谢！ 2014-03-19 21:06:53
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scf.energycutoff 200.0 # default=150 (Ry) <Definition.of.Atomic.Species C C6.0-s2p2d1 C_CA13 Definition.of.Atomic.Species> 改动2处，可以收敛 ******************************************************* Total Energy (Hartree) at MD = 4 ******************************************************* Uele = -3.916208267222 Ukin = 8.305197749056 UH0 = -115.945584489942 UH1 = 0.030973892655 Una = -5.898807821628 Unl = -1.050688172920 Uxc0 = -1.927500964985 Uxc1 = -1.927500964985 Ucore = 106.751941650432 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 UvdW = 0.000000000000 Utot = -11.661969122317 Note: Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW Uele: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy (see also PRB 72, 045121(2005) for the energy contributions) ******************************************************* Computational times (s) at MD = 4 ******************************************************* DFT in total = 12.12758 Set_OLP_Kin = 1.44986 Set_Nonlocal = 2.16248 Set_ProExpn_VNA = 2.26113 Set_Hamiltonian = 1.70408 Poisson = 0.00246 diagonalization = 0.50167 Mixing_DM = 0.01076 Force = 1.85790 Total_Energy = 0.92433 Set_Aden_Grid = 0.02858 Set_Orbitals_Grid = 0.27365 Set_Density_Grid = 0.89989 RestartFileDFT = 0.02197 Mulliken_Charge = 0.00213 FFT(2D)_Density = 0.00316 ******************************************************* MD or geometry opt. at MD = 4 ******************************************************* <Steepest_Descent> SD_scaling= 0.944854433488 <Steepest_Descent> |Maximum force| (Hartree/Bohr) = 0.000000022448 <Steepest_Descent> Criterion (Hartree/Bohr) = 0.000000100000 atom= 1, XYZ(ang) Fxyz(a.u.)= -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 atom= 2, XYZ(ang) Fxyz(a.u.)= 1.2195 -0.7041 -0.0000 0.0000 -0.0000 -0.0000 outputting data on grids to files... *********************************************************** *********************************************************** Computational Time (second) *********************************************************** *********************************************************** Min_ID Min_Time Max_ID Max_Time Total Computational Time = 4 67.461 0 68.100 readfile = 7 6.883 0 6.886 truncation = 5 1.936 1 2.428 MD_pac = 0 0.028 5 0.036 OutData = 1 1.956 0 2.593 DFT = 1 56.048 5 56.540 *** In DFT *** Set_OLP_Kin = 5 1.045 0 5.790 Set_Nonlocal = 0 8.654 5 13.400 Set_ProExpn_VNA = 5 6.023 0 8.983 Set_Hamiltonian = 1 11.370 6 11.370 Poisson = 7 0.014 1 0.015 Diagonalization = 0 3.395 1 3.395 Mixing_DM = 7 0.070 0 0.070 Force = 1 7.363 6 7.363 Total_Energy = 6 3.596 0 3.693 Set_Aden_Grid = 0 0.116 5 3.067 Set_Orbitals_Grid = 3 0.000 0 1.102 Set_Density_Grid = 4 5.358 0 5.364 RestartFileDFT = 5 0.066 7 0.895 Mulliken_Charge = 1 0.009 7 0.010 FFT(2D)_Density = 7 0.068 3 0.068 Others = 1 0.091 5 1.694 The calculation was normally finished. |
3楼2014-03-17 16:20:25
4楼2014-03-19 21:12:31
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