Back to the main page of this manual | Input reference of CP2K version 2023.1 (Development Version) |
CP2K_INPUT /
MOTION /
MD /
AVERAGES /
RESTART_AVERAGES
AVEALPHA {Real} |
|
ALPHA cell angle average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVEBETA {Real} |
|
BETA cell angle average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVECELL_A {Real} |
|
CELL VECTOR A average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVECELL_B {Real} |
|
CELL VECTOR B average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVECELL_C {Real} |
|
CELL VECTOR C average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVECPU {Real} |
|
CPU average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVEGAMMA {Real} |
|
GAMMA cell angle average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVEHUGONIOT {Real} |
|
HUGONIOT average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVEKIN {Real} |
|
KINETIC ENERGY average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVEKIN_QM {Real} |
|
QM KINETIC ENERGY average in QMMM runs [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVEPOT {Real} |
|
POTENTIAL ENERGY average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVETEMP {Real} |
|
TEMPERATURE average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVETEMP_BARO {Real} |
|
BAROSTAT TEMPERATURE average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVETEMP_QM {Real} |
|
QM TEMPERATURE average in QMMM runs [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVEVOL {Real} |
|
VOLUME average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVE_COLVARS {Real} ... |
|
COLVARS averages [Edit on GitHub] | |
This keyword cannot be repeated and it expects a list of reals. |
AVE_ECONS {Real} |
|
CONSTANT ENERGY average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVE_MMATRIX {Real} ... |
|
METRIC TENSOR averages [Edit on GitHub] | |
This keyword cannot be repeated and it expects a list of reals. |
AVE_PRESS {Real} |
|
PRESSURE average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
AVE_PV_CNSTR {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} |
|
PV CONSTRAINTS average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely 9 reals. |
AVE_PV_FOCK_4C {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} |
|
PV XC average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely 9 reals. |
AVE_PV_KIN {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} |
|
PV KINETIC average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely 9 reals. |
AVE_PV_TOT {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} |
|
PV TOTAL average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely 9 reals. |
AVE_PV_VIR {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} |
|
PV VIRIAL average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely 9 reals. |
AVE_PV_XC {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} {Real} |
|
PV XC average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely 9 reals. |
AVE_PXX {Real} |
|
P_{XX} average [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one real. |
ITIMES_START {Integer} |
|
TIME STEP starting the evaluation of averages [Edit on GitHub] | |
This keyword cannot be repeated and it expects precisely one integer. |
Back to the main page of this manual or the CP2K home page | (Last update: 24.3.2023) |