Back to the main page of this manual | Input reference of CP2K version 4.1 (Revision svn:17462) |
CHECK_FIT {Logical} | |
If true, the self-energy on the imaginary axis and the fit are printedthe file self_energy_of_MO_ |
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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. | |
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. | |
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. | |
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:
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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. | |
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 | |
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. |
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. |
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 |
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:
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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. | |
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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