If the installation is completed normally, please move to the directory 'work' and perform the program 'openmx' using an input file 'Methane.dat' which can be found in the directory 'work' as follows:
% mpirun -np 1 openmx Methane.dat > met.std &
Or if you use the MPI/OpenMP version:
% mpirun -np 1 openmx Methane.dat -nt 1 > met.std &
The test input file 'Methane.dat' is for performing the SCF calculation of a methane molecule with a fixed structure (No MD). The calculation is performed in only about 12 seconds by using a 2.6 GHz Xeon machine, although it is dependent on a computer. When the calculation is completed normally, 11 files and one directory
met.std standard output of the SCF calculation
met.out input file and standard output
met.xyz final geometrical structure
met.ene values computed at every MD step
met.md geometrical structures at every MD step
met.md2 geometrical structure of the final MD step
met.cif cif file of the initial structure for Material Studio
met.tden.cube total electron density in the Gaussian cube format
met.v0.cube Kohn-Sham potential in the Gaussian cube format
met.vhart.cube Hartree potential in the Gaussian cube format
met.dden.cube difference electron density measured from atomic density
met_rst/ directory storing restart files
are output to the directory 'work'.
The output data to a standard output is stored to the file 'met.std'
which is helpful to know the computational flow of the SCF procedure.
The file 'met.out' includes computed results such as the total
energy, forces, the Kohn-Sham eigenvalues, Mulliken charges, the convergence
history for the SCF calculation, and analyzed computational time.
A part of the file 'met.out' is shown below. It is found that
the eigenvalues energy converges by 11 iterations
within 1.0e-10 Hartree.
***********************************************************
***********************************************************
SCF history at MD= 1
***********************************************************
***********************************************************
SCF= 1 NormRD= 1.000000000000 Uele= -3.523143659974
SCF= 2 NormRD= 0.567253699744 Uele= -4.405605131921
SCF= 3 NormRD= 0.103433490729 Uele= -3.982266241934
SCF= 4 NormRD= 0.024234990593 Uele= -3.906896836134
SCF= 5 NormRD= 0.011006215697 Uele= -3.893084558820
SCF= 6 NormRD= 0.006494145332 Uele= -3.890357113476
SCF= 7 NormRD= 0.002722267527 Uele= -3.891669816209
SCF= 8 NormRD= 0.000000672350 Uele= -3.889285164733
SCF= 9 NormRD= 0.000000402419 Uele= -3.889285102456
SCF= 10 NormRD= 0.000000346348 Uele= -3.889285101128
SCF= 11 NormRD= 0.000000515395 Uele= -3.889285101063
Also, the total energy, chemical potential, Kohn-Sham eigenvalues,
the Mulliken charges, dipole moment, forces, fractional coordinate,
and analysis of computational time are output in 'met.out' as follows:
*******************************************************
Total energy (Hartree) at MD = 1
*******************************************************
Uele. -3.889285101063
Ukin. 5.533754016241
UH0. -14.855520072374
UH1. 0.041395625260
Una. -5.040583803800
Unl. -0.134640939010
Uxc0. -1.564720823137
Uxc1. -1.564720823137
Ucore. 9.551521413583
Uhub. 0.000000000000
Ucs. 0.000000000000
Uzs. 0.000000000000
Uzo. 0.000000000000
Uef. 0.000000000000
UvdW 0.000000000000
Utot. -8.033515406373
Note:
Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW
Uene: 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)
Chemical potential (Hartree) 0.000000000000
***********************************************************
***********************************************************
Eigenvalues (Hartree) for SCF KS-eq.
***********************************************************
***********************************************************
Chemical Potential (Hartree) = 0.00000000000000
Number of States = 8.00000000000000
HOMO = 4
Eigenvalues
Up-spin Down-spin
1 -0.69897190537228 -0.69897190537228
2 -0.41522646150979 -0.41522646150979
3 -0.41522645534084 -0.41522645534084
4 -0.41521772830844 -0.41521772830844
5 0.21218282298348 0.21218282298348
6 0.21218282358344 0.21218282358344
7 0.21227055734372 0.21227055734372
8 0.24742493684297 0.24742493684297
***********************************************************
***********************************************************
Mulliken populations
***********************************************************
***********************************************************
Total spin S = 0.000000000000
Up spin Down spin Sum Diff
1 C 2.509755704 2.509755704 5.019511408 0.000000000
2 H 0.372561098 0.372561098 0.745122197 0.000000000
3 H 0.372561019 0.372561019 0.745122038 0.000000000
4 H 0.372561127 0.372561127 0.745122254 0.000000000
5 H 0.372561051 0.372561051 0.745122102 0.000000000
Sum of MulP: up = 4.00000 down = 4.00000
total= 8.00000 ideal(neutral)= 8.00000
Decomposed Mulliken populations
1 C Up spin Down spin Sum Diff
multiple
s 0 0.681752967 0.681752967 1.363505935 0.000000000
sum over m 0.681752967 0.681752967 1.363505935 0.000000000
sum over m+mul 0.681752967 0.681752967 1.363505935 0.000000000
px 0 0.609349992 0.609349992 1.218699985 0.000000000
py 0 0.609302752 0.609302752 1.218605504 0.000000000
pz 0 0.609349993 0.609349993 1.218699985 0.000000000
sum over m 1.828002737 1.828002737 3.656005474 0.000000000
sum over m+mul 1.828002737 1.828002737 3.656005474 0.000000000
2 H Up spin Down spin Sum Diff
multiple
s 0 0.372561098 0.372561098 0.745122197 0.000000000
sum over m 0.372561098 0.372561098 0.745122197 0.000000000
sum over m+mul 0.372561098 0.372561098 0.745122197 0.000000000
3 H Up spin Down spin Sum Diff
multiple
s 0 0.372561019 0.372561019 0.745122038 0.000000000
sum over m 0.372561019 0.372561019 0.745122038 0.000000000
sum over m+mul 0.372561019 0.372561019 0.745122038 0.000000000
4 H Up spin Down spin Sum Diff
multiple
s 0 0.372561127 0.372561127 0.745122254 0.000000000
sum over m 0.372561127 0.372561127 0.745122254 0.000000000
sum over m+mul 0.372561127 0.372561127 0.745122254 0.000000000
5 H Up spin Down spin Sum Diff
multiple
s 0 0.372561051 0.372561051 0.745122102 0.000000000
sum over m 0.372561051 0.372561051 0.745122102 0.000000000
sum over m+mul 0.372561051 0.372561051 0.745122102 0.000000000
***********************************************************
***********************************************************
Dipole moment (Debye)
***********************************************************
***********************************************************
Absolute D 0.00000071
Dx Dy Dz
Total 0.00000046 0.00000000 -0.00000054
Core 0.00000000 0.00000000 0.00000000
Electron 0.00000046 0.00000000 -0.00000054
Back ground -0.00000000 -0.00000000 -0.00000000
***********************************************************
***********************************************************
xyz-coordinates (Ang) and forces (Hartree/Bohr)
***********************************************************
***********************************************************
<coordinates.forces
5
1 C 0.00000 0.00000 0.00000 0.000000000327 -0.000...
2 H -0.88998 -0.62931 0.00000 -0.064883705001 -0.045...
3 H 0.00000 0.62931 -0.88998 0.000000043463 0.045...
4 H 0.00000 0.62931 0.88998 0.000000045939 0.045...
5 H 0.88998 -0.62931 0.00000 0.064883635459 -0.045...
coordinates.forces>
***********************************************************
***********************************************************
Fractional coordinates of the final structure
***********************************************************
***********************************************************
1 C 0.00000000000000 0.00000000000000 0.00000000000000
2 H 0.91100190000000 0.93706880000000 0.00000000000000
3 H 0.00000000000000 0.06293120000000 0.91100190000000
4 H 0.00000000000000 0.06293120000000 0.08899810000000
5 H 0.08899810000000 0.93706880000000 0.00000000000000
***********************************************************
***********************************************************
Computational Time (second)
***********************************************************
***********************************************************
Elapsed.Time. 11.725
Min_ID Min_Time Max_ID Max_Time
Total Computational Time = 0 11.725 0 11.725
readfile = 0 8.987 0 8.987
truncation = 0 0.155 0 0.155
MD_pac = 0 0.000 0 0.000
OutData = 0 0.452 0 0.452
DFT = 0 2.130 0 2.130
*** In DFT ***
Set_OLP_Kin = 0 0.127 0 0.127
Set_Nonlocal = 0 0.104 0 0.104
Set_ProExpn_VNA = 0 0.132 0 0.132
Set_Hamiltonian = 0 0.741 0 0.741
Poisson = 0 0.351 0 0.351
Diagonalization = 0 0.004 0 0.004
Mixing_DM = 0 0.000 0 0.000
Force = 0 0.200 0 0.200
Total_Energy = 0 0.296 0 0.296
Set_Aden_Grid = 0 0.022 0 0.022
Set_Orbitals_Grid = 0 0.026 0 0.026
Set_Density_Grid = 0 0.120 0 0.120
RestartFileDFT = 0 0.003 0 0.003
Mulliken_Charge = 0 0.000 0 0.000
FFT(2D)_Density = 0 0.000 0 0.000
Others = 0 0.003 0 0.003
The files 'met.tden.cube', 'met.v0.cube', 'met.vhart.cube', and 'met.dden.cube', are the total electron density, the Kohn-Sham potential, the Hartree potential, and the difference electron density taken from the superposition of atomic densities of constituent atoms, respectively, which are output in the Gaussian cube format. Since the Gaussian cube format is one of well used grid formats, you can visualize the files using free molecular modeling software such as Molekel [60] and XCrySDen [61]. The visualization will be illustrated in the latter section.