BASIS_SET_FILE_NAME:所用基组的名字,用MOLOPT基组就写BASIS_MOLOPT POTENTIAL_FILE_NAME:所用赝势的名字,用例如POTENTIAL 注:基组的名字一定要在对应的文件夹里找到,否则会报错,例如在/share/home/chenxx/cp2k_precompiled/cp2k-2023.1/data文件夹里就有上述基组和赝势的名字。 CHARGE :是否带电,带几个电荷就写...
BASIS_SET DZVP-MOLOPT-SR-GTH POTENTIAL GTH-PBE-q7 &END KIND &CELL ABC 7.82371 7.82371 7.82371 &END CELL &TOPOLOGY COORD_FILE_FORMAT XYZ COORD_FILE_NAME ini_opted.xyz &END TOPOLOGY &END SUBSYS &DFT BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME GTH_POTENTIALS CHARGE -1 &QS EXTRAPOLA...
BASIS_SET_FILE_NAME BASIS_MOLOPT POTENTIAL_FILE_NAME POTENTIAL # WFN_RESTART_FILE_NAME 135...
比如“&DFT”部分的设置，你可能需要添加 BASIS_SET_FILE_NAME BASIS_MOLOPT_UCL 来解决报错问题（我...
BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS&QS EPS_DEFAULT 1.0E-10&END QS&MGRID NGRIDS 4 CUTOFF 300 REL_CUTOFF 60&END MGRID&XC&XC_FUNCTIONAL PADE&END XC_FUNCTIONAL&END XC&SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-7 ...
启用ADMM需要在&KIND里加上BASIS_SET AUX_FIT [辅助基组名],同时增加一行BASIS_SET_FILE_NAME [辅助基组文件名]。并且在&DFT里加入以下内容 &AUXILIARY_DENSITY_MATRIX_METHOD &END AUXILIARY_DENSITY_MATRIX_METHOD 如果用的是对角化而非OT,还需要在以上字段里加入ADMM_PURIFICATION_METHOD NONE要求不做纯化。
cp2k 使用指导说明书 RUNNING CP2K CALCULATIONS Iain Bethune ***.uk @iainbethune
CELL_FILE_NAME reftraj.cell TRAJ_FILE_NAME reftraj.xyz FIRST_SNAPSHOT 1 VARIABLE_VOLUME TRUE LAST_SNAPSHOT //LAST_SNAPSHOT// &END REFTRAJ &END MD &END MOTION &FORCE_EVAL &PRINT &FORCES &EACH MD 1 &END EACH &END FORCES &END PRINT &DFT BASIS_SET_FILE_NAME GTH_BASIS_SETS BASIS_SET...
在CP2K中使用B3LYP泛函时,关键输入文件如下: DFT BASIS_SET_FILE_NAME ./BAS1S_MOLOPT POTENTIAL_FILE_NAME ./POTENTIAL CHARGE MULTIPLICITY 0 1 SCF SCF_GUESS EPS_SCF MAX_SCF ATOMIC 1.0E-6 50 OUTER_SCF MAX_SCF 10 END OUTER_SCF 0T # My scheme PRECONDITIONER FULL.SINGLEJNVERSE MINIMIZER N_D...
BASIS_SET_FILE_NAME BASIS_SET POTENTIAL_FILE_NAME GTH_POTENTIALS&QS EPS_DEFAULT 1.0E-10&END QS&MGRID NGRIDS 4 CUTOFF 300 REL_CUTOFF 60&END MGRID&XC&XC_FUNCTIONAL PADE&END XC_FUNCTIONAL&END XC&SCF SCF_GUESS ATOMIC EPS_SCF 1.0E-7 ...