Back to the main page of this manual | Input reference of CP2K version 5.1 (Revision svn:18091) |
ADD_CONST_POT {Logical} | |
Apply level shift in the optimization of the embedding potential. | |
This keyword cannot be repeated and it expects precisely one logical. | |
Default value: .FALSE. |
DENS_CONV_INT {Real} | |
Convergence criterion for the integrated electron density difference. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-001 |
DENS_CONV_MAX {Real} | |
Convergence criterion for the maximum electron density difference. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-002 |
EMBED_RESTART_FILE_NAME {String} | |
Root of the file name where to read the embedding potential guess. | |
This keyword cannot be repeated and it expects precisely one string. |
LEVEL_SHIFT {Logical} | |
Apply level shift in the optimization of the embedding potential. | |
This keyword cannot be repeated and it expects precisely one logical. | |
Default value: .TRUE. |
N_ITER {Integer} | |
Maximum number of iterations in the optimization procedure. | |
This keyword cannot be repeated and it expects precisely one integer. | |
Default value: 50 |
READ_EMBED_POT {Logical} | |
Read the embedding potential restart vector as a guess. | |
This keyword cannot be repeated and it expects precisely one logical. | |
Default value: .FALSE. |
REG_LAMBDA {Real} | |
Parameter for Yang's regularization involving kinetic matrix. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 1.00000000E-004 |
TRUST_RAD {Real} | |
Maximum number of iterations in the optimization procedure. | |
This keyword cannot be repeated and it expects precisely one real. | |
Default value: 5.00000000E-001 |
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