2、Pb的赝势没有14电子的，不知道有没有大佬能分享下，感激不尽！！！
我用的是并行的cp2k.popt cp2k.psmp , 本来是编译的OMP版本的，具体参考https://blog.csdn.net/zh314js/article/details/76258705；编译过程的问题也很多，然后是在集群上用普通用户从头编译的，具体的话我也没有认真的记录，所以就不发表观点了，不过我用OMP并行的话一直提示“mpirun detected that one or more processes exited with non-zero status, thus causingthe job to be terminated. The first process to do so was” ；所以我就没有用OMP，后面采用的是intelmpi，也可以正常运行。当然目前的程序运行一段时间后程序也会报错，类似就是mpi FATAL ERROR 之类的，感觉就是崩盘了，编译什么的我也是不太懂，所以先不讨论这个编译器的问题了。言归正传，这里给大家分享一下我的Input,如果有不对的地方希望大家能够指正，谢谢！！
&MOTION
&MD
ENSEMBLE NVT
STEPS 10000
TIMESTEP 1
TEMPERATURE 300
&THERMOSTAT
REGION MASSIVE
&NOSE #Uses the Nose-Hoover thermostat
TIMECON 1000 #timeconstant of the thermostat chain, how often does thermostat adjust your system
&END NOSE
&END
&END MD
&GEO_OPT
OPTIMIZER BFGS
MAX_FORCE 2E-4
MAX_ITER 500
&END GEO_OPT
&PRINT
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART_HISTORY
&EACH
MD 500
&END EACH
&END RESTART_HISTORY
&RESTART
BACKUP_COPIES 3
&EACH
MD 1
&END EACH
&END RESTART
&END PRINT
&END MOTION
#STRESS_TENSOR ANALYTICAL #CELL_OPT should be opened
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME ${data}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${data}/GTH_POTENTIALS
CHARGE 0
MULTIPLICITY 1
&MGRID
CUTOFF 500
NGRIDS 5
REL_CUTOFF 50
&END MGRID
&QS
EPS_DEFAULT 1.0E-6
METHOD GPW
EXTRAPOLATION ASPC
&END QS
&SCF
MAX_SCF 30
#SCF_GUESS RESTART
SCF_GUESS ATOMIC
EPS_SCF 1.0E-5
CHOLESKY INVERSE_DBCSR ##
&OUTER_SCF
MAX_SCF 40
EPS_SCF 1.0E-5
&END
&OT
MINIMIZER DIIS
PRECONDITIONER FULL_SINGLE_INVERSE
STEPSIZE 0.01
&END OT
&PRINT
&RESTART OFF
&END RESTART
&END PRINT
&END SCF
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME ${data}/dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&PRINT
&E_DENSITY_CUBE OFF
&END E_DENSITY_CUBE
&MO_CUBES
NLUMO 4
NHOMO 4
WRITE_CUBE .FALSE.
&EACH
MD 10
&END EACH
&END MO_CUBES
&END PRINT
&END DFT
