| 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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