Difference between revisions of "Explanations for C2H2 gs input files"
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| − | == &unit | + | == &unit == |
| + | |||
| + | Mandatory: none | ||
&units | &units | ||
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If you do not specify the units for some physical quantities, atomic unit will be used for those quantities. | If you do not specify the units for some physical quantities, atomic unit will be used for those quantities. | ||
| − | == &calculation | + | == &calculation == |
| + | |||
| + | Mandatory: calc_mode | ||
&calculation | &calculation | ||
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For periodic systems (specified by <code>iperiodic = 3</code> in <code>&system</code>), both ground state and real time calculations should be carried out as a single task (<code>calc_mode = 'GS_RT'</code>). | For periodic systems (specified by <code>iperiodic = 3</code> in <code>&system</code>), both ground state and real time calculations should be carried out as a single task (<code>calc_mode = 'GS_RT'</code>). | ||
| − | == &control | + | == &control == |
| + | |||
| + | Mandatory: none | ||
&control | &control | ||
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'C2H2' defined by <code>surname = 'C2H2'</code> will be used in the filenames of output files. | 'C2H2' defined by <code>surname = 'C2H2'</code> will be used in the filenames of output files. | ||
| − | == ¶llel | + | == ¶llel == |
| + | |||
| + | Mandatory: none? | ||
¶llel | ¶llel | ||
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<code>nproc_domain_s = 1,1,1</code> indicates the spatial divisions for Hartree potential in x,y,z directions. | <code>nproc_domain_s = 1,1,1</code> indicates the spatial divisions for Hartree potential in x,y,z directions. | ||
| − | == &system | + | == &system == |
| + | |||
| + | Mandatory: iperiodic, al, nstate, nelem, natom | ||
&system | &system | ||
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The atomic positions may be specified in the <code>&atomic_positions</code> of the input file. | The atomic positions may be specified in the <code>&atomic_positions</code> of the input file. | ||
| − | == &pseudo | + | == &pseudo == |
| + | |||
| + | Mandatory: pseudo_file, iZatom | ||
&pseudo | &pseudo | ||
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<code>Lmax_ps(1) = 1</code> and <code>Lloc_ps(1) = 1</code> indicate the maximum angular momentum of the pseudopotential projector and the angular momentum of the pseudopotential that will be treated as local, respectively. | <code>Lmax_ps(1) = 1</code> and <code>Lloc_ps(1) = 1</code> indicate the maximum angular momentum of the pseudopotential projector and the angular momentum of the pseudopotential that will be treated as local, respectively. | ||
| − | == &rgrid | + | == &rgrid == |
| + | |||
| + | Mandatory: dl or num_rgrid | ||
&rgrid | &rgrid | ||
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The grid spacing can also be specified by num_rgrid that specifies the number of grid points. | The grid spacing can also be specified by num_rgrid that specifies the number of grid points. | ||
| − | == &analysis | + | == &analysis == |
| + | |||
| + | Mandatory: none | ||
&analysis | &analysis | ||
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These namelists specify the output files. | These namelists specify the output files. | ||
| − | == &hartree | + | == &hartree == |
| + | |||
| + | Mandatory: none | ||
&hartree | &hartree | ||
Revision as of 13:52, 11 June 2017
Contents
&unit
Mandatory: none
&units unit_length='Angstrom' unit_energy='eV' unit_time='fs' /
This namelist specifies the unit system used in the input and the output files. If you do not specify the units for some physical quantities, atomic unit will be used for those quantities.
&calculation
Mandatory: calc_mode
&calculation calc_mode = 'GS' /
The variable calc_mode should be one of 'GS', 'RT', and 'GS-RT'.
Note that the ground state ('GS') and real time ('RT') calculations should be done separately and sequentially for isolated systems (specified by iperiodic = 0 in &system).
For periodic systems (specified by iperiodic = 3 in &system), both ground state and real time calculations should be carried out as a single task (calc_mode = 'GS_RT').
&control
Mandatory: none
&control sysname = 'C2H2' /
'C2H2' defined by surname = 'C2H2' will be used in the filenames of output files.
¶llel
Mandatory: none?
¶llel domain_parallel = 'y' nproc_ob = 1 nproc_domain = 1,1,1 nproc_domain_s = 1,1,1 /
domain_parallel = 'y' indicates that the spatial grid is divided and parallely executed.
nproc_ob = 1 indicates the number of MPI parallelization for orbitals.
nproc_domain = 1,1,1 indicates the spatial division for orbitals in x,y,z directions.
nproc_domain_s = 1,1,1 indicates the spatial divisions for Hartree potential in x,y,z directions.
&system
Mandatory: iperiodic, al, nstate, nelem, natom
&system iperiodic = 0 al = 16d0, 16d0, 16d0 nstate = 8 nelec = 10 nelem = 2 natom = 4 file_atom='coo.data'
/
iperiodic = 0 indicates that isolated boundary condition is assumed.
al = 16d0, 16d0, 16d0 specifies the lengths of three sides of a rectangular parallelepiped where the grid points are prepared.
nstate = 8 indicates the number of Kohn-Sham orbitals to be solved.
nelec = 10 indicate the number of valence electrons in the system.
nelem = 2 and natom = 4 indicate the number of elements and the number of atoms in the system, respectively.
file_atom='coo.dat' indicates that the atomic positions of the molecule is provided by the file coo.dat.
The atomic positions may be specified in the &atomic_positions of the input file.
&pseudo
Mandatory: pseudo_file, iZatom
&pseudo iZatom(1)=6 iZatom(2)=1 pseudo_file(1)='C_rps.dat' pseudo_file(2)='H_rps.dat' Lmax_ps(1)=1 Lmax_ps(2)=0 Lloc_ps(1)=1 Lloc_ps(2)=0 /
Information on pseudopotentials.
iZatom(1) = 6 indicates the atomic number of the element 1.
pseudo_file(1) = 'C_rps.dat' indicates the filename of the pseudopotential of element 1.
Lmax_ps(1) = 1 and Lloc_ps(1) = 1 indicate the maximum angular momentum of the pseudopotential projector and the angular momentum of the pseudopotential that will be treated as local, respectively.
&rgrid
Mandatory: dl or num_rgrid
&rgrid dl = 0.25d0, 0.25d0, 0.25d0 /
dl = 0.25d0, 0.25d0, 0.25d0 specifies grid spacing in three Cartesian directions.
The grid spacing can also be specified by num_rgrid that specifies the number of grid points.
&analysis
Mandatory: none
&analysis out_psi = 'y' out_dns = 'y' out_dos = 'y' out_pdos = 'y' out_elf = 'y' /
These namelists specify the output files.
&hartree
Mandatory: none
&hartree meo = 3 num_pole_xyz = 2,2,2 /
meo = 3 specifies the order of multipole expansion of electron density that is used to prepare boundary condition for the Hartree potential.
After the execution of the ground state calculation, a binary output file C2H2.data will be generated. The file will be used as the input for the subsequent real-time calculations.
