Re: nan MulP in Cluster solver ( No.1 ) |
- Date: 2009/01/06 16:50
- Name: Loc Duong Dinh <mambom1902@yahoo.com>
- I have the same problem when using Empty atoms.
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Re: nan MulP in Cluster solver ( No.2 ) |
- Date: 2009/01/06 18:14
- Name: Loc Duong Dinh <mambom1902@yahoo.com>
- Num. of grids overlapping with atom 1 = 55707
Num. of grids overlapping with atom 2 = 55707 Num. of grids overlapping with atom 3 = 55707
This is the output file when I try to test NaCl_FC example with openmx3.4. The problem is that the value is 'nan' and I can using Xcrysden to view cube file.
Num. of grids overlapping with atom 4 = 55707 Num. of grids overlapping with atom 5 = 131995 Num. of grids overlapping with atom 6 = 131995 Num. of grids overlapping with atom 7 = 131995 Num. of grids overlapping with atom 8 = 131995
******************************************************* SCF calculation at MD = 1 *******************************************************
<MD= 1> Calculation of the overlap matrix <MD= 1> Calculation of the nonlocal matrix <MD= 1> Calculation of the VNA projector matrix
******************* MD= 1 SCF= 1 ******************* <Band> Eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 <Band_DFT> Eigen, time=1.604980 <Band_DFT> DM, time=1.816489 Atom 1 MulP 0.0654 0.0654 sum 0.1309 Atom 2 MulP 0.1885 0.1885 sum 0.3770 Atom 3 MulP 0.1891 0.1891 sum 0.3783 Atom 4 MulP 0.1903 0.1903 sum 0.3807 Atom 5 MulP 0.1026 0.1026 sum 0.2051 Atom 6 MulP 0.0766 0.0766 sum 0.1532 Atom 7 MulP 0.0924 0.0924 sum 0.1849 Atom 8 MulP 0.0950 0.0950 sum 0.1899 <DFT> Total Spin Moment (muB) = 0.000000000000 <DFT> Mixing_weight= 0.010000000000 <DFT> Uele = 37.595314043205 dUele = 62.404685956795 <DFT> NormRD = 1.000000000000 Criterion = 0.000000001000
******************* MD= 1 SCF= 2 ******************* <Poisson> Poisson's equation using FFT... <Set_Hamiltonian> Hamiltonian matrix for VNA+dVH+Vxc... <Band> Eigenvalue problem... KGrids1: -0.40000 -0.20000 0.00000 0.20000 0.40000 KGrids2: -0.40000 -0.20000 -0.00000 0.20000 0.40000 KGrids3: -0.40000 -0.20000 0.00000 0.20000 0.40000 <Band_DFT> Eigen, time=1.515009 <Band_DFT> DM, time=1.802092 Atom 1 MulP 0.0654 0.0654 sum 0.1309 Atom 2 MulP 0.1885 0.1885 sum 0.3770 Atom 3 MulP 0.1891 0.1891 sum 0.3783 Atom 4 MulP 0.1903 0.1903 sum 0.3807 Atom 5 MulP 0.1026 0.1026 sum 0.2051 Atom 6 MulP 0.0766 0.0766 sum 0.1532 Atom 7 MulP 0.0924 0.0924 sum 0.1849 Atom 8 MulP 0.0950 0.0950 sum 0.1899 <DFT> Total Spin Moment (muB) = 0.000000000000 <DFT> Mixing_weight= 0.010000000000 <DFT> Uele = 37.595314043205 dUele = 0.000000000000 <DFT> NormRD = nan Criterion = 0.000000001000
Band_DFT_MO start kpoint=1 /1 <MD= 1> Force calculation Force calculation #1 Force calculation #2 Force calculation #3 Force calculation #4 Force calculation #5 <MD= 1> Total Energy Force calculation #6 Force calculation #7
******************************************************* Dipole moment (Debye) *******************************************************
Absolute D nan
Dx Dy Dz Total nan nan nan Core 378.58875986 378.58875986 378.58875986 Electron nan nan nan Back ground 6.76051357 6.76051357 6.76051357
******************************************************* Total Energy (Hartree) at MD = 1 *******************************************************
Uele = 37.595314043205
Ukin = 2.097095000820 UH0 = nan UH1 = nan Una = nan Unl = -1.083641384921 Uxc0 = 0.000000000000 Uxc1 = 0.000000000000 Ucore = 1179.895817641656 Uhub = 0.000000000000 Ucs = 0.000000000000 Uzs = 0.000000000000 Uzo = 0.000000000000 Uef = 0.000000000000 Utot = nan
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef
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
(see also PRB 72, 045121(2005) for the energy contributions)
******************************************************* Computational times (s) at MD = 1 *******************************************************
DFT in total = 276.64199
Set_OLP_Kin = 26.08867 Set_Nonlocal = 68.68535 Set_Hamiltonian = 18.73011 Poisson = 0.01128 diagonalization = 6.76643 Mixing_DM = 0.10978 Force = 127.66870 Total_Energy = 13.11962 Set_Aden_Grid = 0.46097 Set_Orbitals_Grid = 1.32194 Set_Density_Grid = 13.34082
******************************************************* MD or geometry opt. at MD = 1 *******************************************************
<Voronoi_Charge> calculate Voronoi charges
outputting data on grids to files...
*********************************************************** *********************************************************** Computational Time (second) *********************************************************** ***********************************************************
Min_ID Min_Time Max_ID Max_Time Total Computational Time = 0 1451.796 0 1451.796 readfile = 0 68.350 0 68.350 truncation = 0 48.132 0 48.132 MD_pac = 0 0.013 0 0.013 DFT = 0 276.642 0 276.642
*** In DFT ***
Set_OLP_Kin = 0 26.089 0 26.089 Set_Nonlocal = 0 68.685 0 68.685 Set_Hamiltonian = 0 18.730 0 18.730 Poisson = 0 0.011 0 0.011 Diagonalization = 0 6.766 0 6.766 Mixing_DM = 0 0.110 0 0.110 Force = 0 127.669 0 127.669 Total_Energy = 0 13.120 0 13.120 Set_Aden_Grid = 0 0.461 0 0.461 Set_Orbitals_Grid = 0 1.322 0 1.322 Set_Density_Grid = 0 13.341 0 13.341 Others = 0 0.338 0 0.338
The calculation was normally finished. (proc= 0)
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Re: nan MulP in Cluster solver ( No.3 ) |
- Date: 2009/02/08 18:24
- Name: H Jeong
- [1] Main article's problem
Please set "Number of scf.Mixing.History " smaller than "Mixing.StartPulay"
In input-file, 30 > 15
I expect "This comes from the exception event in RMM-DIIS routine".
[2] Problem in the " Empty Atom Scheme" remedied by the issue of patches of OpenMX 3.4
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Re: nan MulP in Cluster solver ( No.4 ) |
- Date: 2009/02/08 19:04
- Name: H Jeong
- Some mistake.
The First problem starts from 1 SCF step. (before mixing process) then other reasons in there (ex. related to initial setup routine of H matrix. maybe minor bug)
Suggest to use the newest version of OpenMX.
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Re: nan MulP in Cluster solver ( No.5 ) |
- Date: 2009/03/03 16:37
- Name: Jian Zhou
- OK, In fact, it is the compiler (ifort 9.1) proplems. A new version of ifort (11.0) is OK.
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