| Back to the main page of this manual | Input reference of CP2K version 2023.2 |
CP2K_INPUT /
MOTION /
MD /
AVERAGES /
RESTART_AVERAGESAVEALPHA {Real} |
|
| ALPHA cell angle average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVEBETA {Real} |
|
| BETA cell angle average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVECELL_A {Real} |
|
| CELL VECTOR A average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVECELL_B {Real} |
|
| CELL VECTOR B average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVECELL_C {Real} |
|
| CELL VECTOR C average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVECPU {Real} |
|
| CPU average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVEGAMMA {Real} |
|
| GAMMA cell angle average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVEHUGONIOT {Real} |
|
| HUGONIOT average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVEKIN {Real} |
|
| KINETIC ENERGY average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVEKIN_QM {Real} |
|
| QM KINETIC ENERGY average in QMMM runs | |
| This keyword cannot be repeated and it expects precisely one real. |
AVEPOT {Real} |
|
| POTENTIAL ENERGY average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVETEMP {Real} |
|
| TEMPERATURE average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVETEMP_BARO {Real} |
|
| BAROSTAT TEMPERATURE average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVETEMP_QM {Real} |
|
| QM TEMPERATURE average in QMMM runs | |
| This keyword cannot be repeated and it expects precisely one real. |
AVEVOL {Real} |
|
| VOLUME average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVE_COLVARS {Real} ... |
|
| COLVARS averages | |
| This keyword cannot be repeated and it expects a list of reals. |
AVE_ECONS {Real} |
|
| CONSTANT ENERGY average | |
| This keyword cannot be repeated and it expects precisely one real. |
AVE_MMATRIX {Real} ... |
|
| METRIC TENSOR averages | |
| This keyword cannot be repeated and it expects a list of reals. |
AVE_PRESS {Real} |
|
| PRESSURE average | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| 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 | |
| This keyword cannot be repeated and it expects precisely 9 reals. |
AVE_PXX {Real} |
|
| P_{XX} average | |
| This keyword cannot be repeated and it expects precisely one real. |
ITIMES_START {Integer} |
|
| TIME STEP starting the evaluation of averages | |
| 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: 22.7.2023) |