COORD_FILE_FORMAT XYZ COORD_FILE_NAME ini_opted.xyz &END TOPOLOGY 2.MOTION 最重要的部分是MOTION,在这里输入过渡态的一些设定。 &MOTION &BAND NUMBER_OF_REPLICA 5 !插点数,CI-NEB其实不需要太多的中间点,这个模型中1-3个足矣,当时傻用了5个 NPROC_REP 4 !每个插点用的CPU核心数,所以这个程序一次用...
000 82.706PERIODIC XYZ&END CELL&TOPOLOGYCOORD_FILE_NAME qmmm_xTB/_cp2k.pdbCOORD_FILE_FORMAT ...
COORD_FILE_FORMAT XYZ COORD_FILE_NAME Li31F32.xyz &END TOPOLOGY &END SUBSYS &END FORCE_EVAL &MOTION &MD ENSEMBLE NVT TEMPERATURE 1200 TIMESTEP 1 STEPS 2000 &THERMOSTAT TYPE NOSE &NOSE TIMECON 50 &END NOSE &END THERMOSTAT &END MD &PRINT &TRAJECTORY &EACH MD 1 &END EACH &END TRAJECTOR...
CELL_FILE_FORMAT CIF CELL_FILE_NAME YOUR_FILE_NAME &END CELL &TOPOLOGY COORD_FILE_FORMAT ...
CELL_FILE_NAME input.cif &END CELL &TOPOLOGY COORD_FILE_FORMAT CIF COORD_FILE_NAME input.cif &END TOPOLOGY 以下方法比较原始: 解决结构输入的一个粗糙方案 &CELL &END CELL &COORD &END COORD 1. 获取结构 https://materialsproject.org/materials/mp-149/ ...
COORD_FILE_FORMAT CIF COORD_FILE_NAME input.cif &END TOPOLOGY 以下方法比较原始: 解决结构输入的一个粗糙方案 &CELL &END CELL &COORD &END COORD 1. 获取结构 https://materialsproject.org/materials/mp-149/ 下载 Si_mp-149_conventional_standard.cif 2. CP2K输入文件 利用...
Boxshape&ENDCELL&TOPOLOGY!Sectionspecifyingtopologyforclassicalruns.CONN_FILE_FORMATAMBER!Connectivityfileformat:AMBERCONN_FILE_NAMENMA.prmtop!ConnectivityfilenameCOORD_FILE_FORMATCRD!Coordinatesfileformat:CRDCOORD_FILE_NAMENMA.inpcrd!Coordinatesfilename&ENDTOPOLOGY&ENDSUBSYS&ENDFORCE_EVAL...
COORD_FILE_NAME init.xyz COORD_FILE_FORMAT XYZ CONN_FILE_FORMAT GENERATE &END TOPOLOGY &CELL ABC [angstrom] //CELL// &END CELL &KIND H BASIS_SET TZV2P-GTH BASIS_SET AUX_FIT cpFIT3 POTENTIAL GTH-PBE-q1 &END KIND &KIND O BASIS_SET TZV2P-GTH BASIS_SET AUX_FIT cpFIT3 POTENTIAL GTH...
CONN_FILE_NAME ClC.prmtop COORD_FILE_FORMAT PDB COORD_FILE_NAME ClC.pdb &CENTER_COORDINATES &END CENTER_COORDINATES &END TOPOLOGY &KIND H ELEMENT H BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-BLYP-q1 &END KIND &KIND C ELEMENT C BASIS_SET DZVP-MOLOPT-GTH POTENTIAL GTH-BLYP-q4 &END KIND &...
cp2k 使用指导说明书 RUNNING CP2K CALCULATIONS Iain Bethune ***.uk @iainbethune