RUN_TYPE md #Calculation Type: MD (molecular dynamics), GEO_OPT (Geometry Optimization), Energy (Energy Calculation) &END GLOBAL &MOTION &MD ENSEMBLE NVE #The ensemble for MD propagation, NVE (microcanonical), NVT (canonical), NPT_I (NPT with isotropic cell) STEPS 100 #The number of MD ...
总DFT能量由: Total energy: -31.29788686349247 最后自由能外推的熵趋近于零,可以由下式给出: ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297887031736590 这就是最终结果所引用的能量。
计算后cp2k输出了**.out文件，我用grep提取了ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]...
RUN_TYPE ENERGY &END GLOBAL &FORCE_EVAL METHOD Quickstep &SUBSYS &TOPOLOGY MULTIPLE_UNIT_CELL 5...
RUN_TYPE md #Calculation Type : MD (molecular dynamics), GEO_OPT (Geometry Optimization), Energy (Energy Calculation) &END GLOBAL &MOTION &MD ENSEMBLE NVE #The ensemble for MD propagation, NVE (microcanonical), NVT (canonical), NPT_I (NPT with isotropic cell) ...
WRITE (UNIT=unit_cp2k_soc,FMT="(A,SP,F0.6)")& "# Set CORE_CORRECTION ",ionic_charge END IF ! Check for energy_correction file and retrieve energy correction if it exists ec_file_exists = .FALSE. INQUIRE (FILE="energy_correction", EXIST=ec_file_exists) IF (ec_file_exists) THEN ...
# After the simulation we load the results and perform a unit version from the default # CP2K output units (Bohr and Hartree) to Å and eV. cflength = 0.529177210903 # Bohr -> Å cfenergy = 27.211386245988 # Hartree -> eV cfforce = cfenergy / cflength # Hartree/Bohr -> eV/Å...
The energy of the neutrino flux peaks at 0.6 GeV. The energy of the proton beam is 30 GeV with beam power of 750 kW, which corresponds to 7.8 × 1021 POT with neutrino and anti neutrino mode ratio as 1:1. In this work we simulated NOvA and T2K experiments according to Refs. [32]...
receives the actuating code recorded in electronic form in a memory, said comparator comman-ing an electrical actuating device when the code entered by the user on the keyboard is the same as the code of recorded operating in the memory, and a monitoring unit located remote from said lock. ...
总DFT能量由: Total energy: -31.29788686349247 最后自由能外推的熵趋近于零,可以由下式给出: ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297887031736590 这就是最终结果所引用的能量。