Back to the main page of this manual | Input reference of CP2K version 3.0 (Revision svn:16458) |
AVEALPHA {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. |
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