Back to the main page of this manual  Input reference of CP2K version 9.0 
CP2K_INPUT /
FORCE_EVAL /
DFT /
LS_SCF /
PEXSI
CSR_SCREENING {Logical} 

Whether distance screening should be applied to improve sparsity of CSR matrices. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.TRUE. 
GAP {Real} 

Spectral gap. Note: This can be set to be 0 in most cases. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
0.00000000E+000 

Default unit:
[hartree]

IS_INERTIA_COUNT {Logical} 

Whether inertia counting is used each time the DFT driver of PEXSI is invoked. If FALSE, inertia counting is still used in the first SCF iteration. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one logical.  
The lone keyword behaves as a switch to
.TRUE. 

Default value:
.FALSE. 
MAX_PEXSI_ITER {Integer} 

Maximum number of PEXSI iterations after each inertia counting procedure. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
5 
MIN_RANKS_PER_POLE {Integer} 

The minimum number of processors used for each pole. The real number of processors per pole is the smallest number greater or equal to MIN_RANKS_PER_POLE that divides MPI size without remainder. For efficiency, MIN_RANKS_PER_POLE should be a small numbers (limited by the available memory). [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
64 
MU_INERTIA_EXPANSION {Real} 

If the chemical potential is not in the initial interval, the interval is expanded by MU_INERTIA_EXPANSION. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.50000000E001 

Default unit:
[hartree]

MU_INERTIA_TOLERANCE {Real} 

Stopping criterion in terms of the chemical potential for the inertia counting procedure. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E002 

Default unit:
[hartree]

MU_MAX_0 {Real} 

Initial guess of upper bound for mu. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
5.00000000E+000 

Default unit:
[hartree]

MU_MIN_0 {Real} 

Initial guess of lower bound for mu. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
5.00000000E+000 

Default unit:
[hartree]

MU_PEXSI_SAFE_GUARD {Real} 

Safe guard criterion in terms of the chemical potential to reinvoke the inertia counting procedure. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E002 

Default unit:
[hartree]

NP_SYMB_FACT {Integer} 

Number of processors for PARMETIS/PTSCOTCH. Only used if ORDERING is set to PARALLEL. If 0, the number of processors for PARMETIS/PTSCOTCH will be set equal to the number of MPI ranks per pole. Note: if more than one processor is used, a segmentation fault may occur in the symbolic factorization phase. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
1 
NUM_ELECTRON_INITIAL_TOLERANCE {Real} 

The same as NUM_ELECTRON_PEXSI_TOLERANCE but applied in the first SCF steps. If set to a value smaller than NUM_ELECTRON_PEXSI_TOLERANCE, it is overwritten with NUM_ELECTRON_PEXSI_TOLERANCE (default). If set to a value larger than NUM_ELECTRON_PEXSI_TOLERANCE, the PEXSI tolerance in number of electrons is set adaptively according to the SCF convergence error of the previous SCF step. This reduces the number of PEXSI iterations in the first SCF steps but leads to at least one more SCF step. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
0.00000000E+000 
NUM_ELECTRON_PEXSI_TOLERANCE {Real} 

Stopping criterion of the PEXSI iteration in terms of The number of electrons compared to the exact number of electrons. This threshold is the target tolerance applied at convergence of SCF. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
1.00000000E001 
NUM_POLE {Integer} 

Number of terms in the pole expansion (should be even). [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one integer.  
Default value:
64 
ORDERING {Keyword} 

Ordering strategy for factorization and selected inversion. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
PARALLEL 

List of valid keywords:

ROW_ORDERING {Keyword} 

row permutation strategy for factorization and selected inversion. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
NOROWPERM 

List of valid keywords:

TEMPERATURE {Real} 

Electronic temperature [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one real.  
Default value:
3.00000000E+002 

Default unit:
[K]

VERBOSITY {Keyword} 

The level of output information. [Edit on GitHub]  
This keyword cannot be repeated and it expects precisely one keyword.  
Default value:
BASIC 

List of valid keywords:

Back to the main page of this manual or the CP2K home page  (Last update: 6.5.2021) 