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ANALYTIC_CONTINUATION {Keyword} | |
Defines which type of analytic continuation for the self energy is used | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value: TWO_POLE | |
List of valid keywords:
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ATOMS {Integer} ... | |
This keyword can be used for projecting the MOs on the Gaussian basis of the list of atoms which follow after ATOM, e.g. this gives a kind of Mulliken charge of MOs at certain atoms. Can for example be used to determine MOs which are located on a molecule adsorbed on a surface. The atom number refers to the order of the atom in the geometry. If the first entry is negative, no projection of MOs on the Gaussian. The MO Mulliken charges are printed if the keyword PRINT_GW_DETAILS is activated. For a range of atoms, please use ATOM_RANGE | |
This keyword cannot be repeated and it expects a list of integers. | |
Default value: -1 |
ATOM_RANGE {Integer} {Integer} | |
As ATOMS, but here you can specify a start and an end atom. Please, either use ATOMS or ATOM_RANGE. | |
This keyword cannot be repeated and it expects precisely 2 integers. | |
Default values: -1 -1 |
BSE {Logical} | |
If true, electronic excitation energies are computed from the Bethe-Salpeter equation on top of GW eigenvalues. Parameter of BSE can be adjusted in the corresponding section. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
CHECK_FIT {Logical} | |
If true, the self-energy on the imaginary axis and the fit are printedthe file self_energy_of_MO_ |
|
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
CONTOUR_DEF_END {Integer} | |
Number of the highest MO for which contour deformation (CD) is enabled and analytic continuation is disabled. If negative, CD is disabled. CD not implemented for cubic-scaling GW. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: -1 | |
Alias names for this keyword: CD_END |
CONTOUR_DEF_OFFSET {Real} | |
Offset for computing the Z-factor in the contour deformation technique.CD not implemented for cubic-scaling GW. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 2.00000000E-002 | |
Alias names for this keyword: CD_OFFSET |
CONTOUR_DEF_START {Integer} | |
Number of the lowest MO for which contour deformation (CD) is enabled and analytic continuation is disabled. If negative, CD is disabled. CD not implemented for cubic-scaling GW. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: -1 | |
Alias names for this keyword: CD_START |
CORR_MOS_OCC {Integer} | |
Number of occupied MOs whose energies are corrected by RI-G0W0. Counting beginning from HOMO, e.g. 3 corrected occ. MOs correspond to correction of HOMO, HOMO-1 and HOMO-2. Numerical effort and storage of RI-G0W0 increase linearly with this number. In case you want to correct all occ. MOs, insert a number larger than the number of occ. MOs. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 10 | |
Alias names for this keyword: CORR_OCC |
CORR_MOS_VIRT {Integer} | |
Number of virtual MOs whose energies are corrected by RI-G0W0. Counting beginning from LUMO, e.g. 3 corrected occ. MOs correspond to correction of LUMO, LUMO+1 and LUMO+2. Numerical effort and storage of RI-G0W0 increase linearly with this number. In case you want to correct all virt. MOs, insert a number larger than the number of virt. MOs. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 10 | |
Alias names for this keyword: CORR_VIRT |
CROSSING_SEARCH {Keyword} | |
Determines, how the self_energy is evaluated on the real axis. | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value: Z_SHOT | |
List of valid keywords:
|
EPS_CHARGE {Real} | |
Keyword only works if a list of ATOMS have been specified. If the Mulliken charge of a MO is below EPS_CHARGE, then the GW correction of that level is not computed. If EPS_CHARGE is larger than 1.0, no GW levels will be computed. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: -1.00000000E+000 |
EPS_EV_SC_ITER {Real} | |
Target accuracy for the eigenvalue self-consistency. If the G0W0 HOMO-LUMO gap differs by less than the target accuracy during the iteration, the eigenvalue self-consistency cycle stops. Unit: Hartree. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 5.00000000E-005 |
EV_SC_GW_REMOVE_NEG_VIRT_ENERGIES {Logical} | |
Set all GW energies of virtual orbitals which are below the HOMO to the value of the last eigenvalue-selfconsistency cycle. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .TRUE. | |
Alias names for this keyword: REMOVE_NEG |
EV_SC_ITER {Integer} | |
Maximum number of iterations for eigenvalue self-consistency cycle. The computational effort of RPA and GW scales linearly with this number. Eigenvalue self-consistency is not implemented for cubic-scaling GW. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 1 |
FERMI_LEVEL_OFFSET {Real} | |
Fermi level for occ. orbitals: e_HOMO + FERMI_LEVEL_OFFSET; Fermi level for virt. orbitals: e_LUMO - FERMI_LEVEL_OFFSET. In case e_homo + FERMI_LEVEL_OFFSET < e_lumo - FERMI_LEVEL_OFFSET, we set Fermi level = (e_HOMO+e_LUMO)/2. For cubic-scaling GW, the Fermi level is always equal to (e_HOMO+e_LUMO)/2 regardless of FERMI_LEVEL_OFFSET. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 2.00000000E-002 |
FRACTION_EXX {Real} | |
Mixing parameter between official CP2K-HFX (EXX) based on the truncated Coulomb operator (fraction = alpha) and the RI-HFX (fraction = 1-alpha). To be valid, set MIX_HFX TRUE. Parameter can be used to speed up the convergence of the GW HOMO-LUMO gap of periodic systems with the cell size. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 2.10000000E-001 | |
Alias names for this keyword: ALPHA |
HF_LIKE_EV_START {Logical} | |
If true, take as input for GW/RPA corrected HF-like eigenvalues according to PRB 83, 115103 (2011), Sec. IV. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
IC_CORR_LIST {Real} ... or a range {Real}..{Real} | |
List of image charge correction from a previous calculation to be applied in G0W0 or evGW. Keyword is active, if the first entry is positive (since IC corrections are positive occupied MOs. The start corresponds to the first corrected GW level. | |
This keyword cannot be repeated and it expects a list of reals. | |
Default value: -2.72113839E+001 | |
Default unit: [eV] |
IC_CORR_LIST_BETA {Real} ... or a range {Real}..{Real} | |
IC_CORR_LIST for beta spins in case of open shell calculation. | |
This keyword cannot be repeated and it expects a list of reals. | |
Default value: -2.72113839E+001 | |
Default unit: [eV] |
IMAGE_CHARGE_MODEL {Logical} | |
If true, an image charge model is applied to mimic the renormalization of electronic levels of a molecule at a metallic surface. For this calculation, the molecule has to be reflected on the desired xy image plane. The coordinates of the reflected molecule have to be added to the coord file as ghost atoms. For the ghost atoms, identical basis sets the normal atoms have to be used. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. | |
Alias names for this keyword: IC |
MAX_ITER_FIT {Integer} | |
Maximum number of iterations for the Levenberg-Marquard fit. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 10000 |
MIX_EXCHANGE {Logical} | |
If true, mix CP2K-HFX (EXX) based on the truncated Coulomb operator and. RI-HFX. Parameter can be used to speed up the convergence of the GW HOMO-LUMO gap of periodic systems with the cell size. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
NEGLECT_NORMALIZATION_SIGMA_X {Logical} | |
Only works if NORMALIZE_SIGMA is true. If true, don't add an exact exchange part to Sigma_x-v_xc. Only makes sense for periodic systems where a constant shift of single electron levels is allowed. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
NORMALIZE_SIGMA {Logical} | |
If true, parts of the exchange self-energy is added to the correlation self-energy. Especially recommended for surfaces with large slab distances.Only works if RI_SIGMA_X is activated. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
NPARAM_PADE {Integer} | |
Number of parameters for the Pade approximation when using the latter for the analytic continuation of the self energy. 16 parameters (corresponding to 8 poles) are are recommended. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 16 |
NUMB_POLES {Integer} | |
Number of poles for the fitting. Usually, two poles are sufficient. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 2 |
OMEGA_MAX_FIT {Real} | |
Determines fitting range for the self-energy on the imaginary axis: [0, OMEGA_MAX_FIT] for virt orbitals, [-OMEGA_MAX_FIT,0] for occ orbitals. Unit: Hartree. Default: 0.734996 H = 20 eV. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 7.34996000E-001 |
PERIODIC {Logical} | |
If true, the periodic correction scheme is used employing k-points. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
PRINT_FIT_ERROR {Logical} | |
Print the statistical error due to the fitting. This error in most cases is very pessimistic (e.g. can be a factor of 10 too large). | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. | |
Alias names for this keyword: FIT_ERROR |
PRINT_GW_DETAILS {Logical} | |
If true, prints additional information on the quasiparticle energies. | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
RI_METRIC {Keyword} | |
Define which RI metric should be used for calculating B^P_nm needed for GW. | |
This keyword cannot be repeated and it expects precisely one keyword. | |
Default value: COULOMB | |
List of valid keywords:
|
|
Alias names for this keyword: RI |
RI_SIGMA_X {Logical} | |
If true, the exchange self-energy is calculated approximatively with RI. This is only recommended in case exact exchange is very costly, e.g. when using diffuse basis functions (seems not to work for periodic systems). | |
This keyword cannot be repeated and it expects precisely one logical. | |
The lone keyword behaves as a switch to .TRUE. | |
Default value: .FALSE. |
SCALING {Real} | |
Set the scaling factor a for the Clenshaw-Curtis grid by hand. If SCALING < 0, a is calculated as for RI-RPA. Until now, the best choice seems to be 0.2. The grid points of the frequency grid are just multiplied by SCALING: omega_j = omega_j*Scaling. Not relevant for cubic-scaling GW. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 2.00000000E-001 | |
Alias names for this keyword: A_SCALING |
STOP_CRIT {Real} | |
Convergence criterion for the fit. The fitting iteration terminates, if chi^2(n+1)/chi^2(n)-1 < STOP_CRIT. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-005 | |
Alias names for this keyword: STOP_CRIT_1 |
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