标题: 求助cp2k slab模型周期性设置：盒子大小的影响与设置 [打印本页] 作者Author: thu123456 时间: 2024-4-19 09:35 标题: 求助cp2k slab模型周期性设置：盒子大小的影响与设置 使用cp2k对slab模型进行优化时遇到报错：A non-periodic calculation has been requested but the system size exceeds the cell size in at least one of the non-periodic directions! slab模型的法向是沿着100方向的，于是设置了PERIDIC为YZ。 (, 下载次数 Times of downloads: 11)
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input.inp文件如下：
#Generated by Multiwfn
&GLOBAL
PROJECT supcel100
PRINT_LEVEL LOW
RUN_TYPE GEO_OPT
&END GLOBAL
&FORCE_EVAL
METHOD Quickstep
&SUBSYS
&CELL
A 25.00000000 0.00000000 0.00000000
B 0.00613636 6.16819695 0.00000000
C 0.00000000 0.00000000 17.64550000
PERIODIC YZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
Ti 0.00000000 0.00000000 0.00000000
Ti 0.00000000 0.00000000 8.82275000
...
Si 25.00613449 6.16631565 13.23412500
&END COORD
&KIND Ti
ELEMENT Ti
BASIS_SET DZVP-MOLOPT-SR-GTH-q12
POTENTIAL GTH-PBE
&END KIND
...
&END KIND
&END SUBSYS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME POTENTIAL
# WFN_RESTART_FILE_NAME supcel100-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&QS
EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value
&END QS
&POISSON
PERIODIC XYZ #Direction(s) of PBC for calculating electrostatics
PSOLVER PERIODIC #The way to solve Poisson equation
&END POISSON
&XC
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&VDW_POTENTIAL
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
TYPE DFTD3
REFERENCE_FUNCTIONAL PBE
#CALCULATE_C9_TERM T #Calculate C9-related three-body term, more accurate for large system
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
&MGRID
CUTOFF 400
REL_CUTOFF 55
&END MGRID
&SCF
MAX_SCF 25 #Maximum number of steps of inner SCF
EPS_SCF 1.0E-06 #Convergence threshold of density matrix of inner SCF
# SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
&OT
PRECONDITIONER FULL_ALL #Usually best but expensive for large system. Cheaper: FULL_SINGLE_INVERSE and FULL_KINETIC
MINIMIZER DIIS #CG is worth to consider in difficult cases
LINESEARCH 2PNT #1D line search algorithm for CG. 2PNT is default, 3PNT is better but more costly. GOLD is best but very expensive
ALGORITHM STRICT #Algorithm of OT. Can be STRICT (default) or IRAC
&END OT
&OUTER_SCF
MAX_SCF 20 #Maximum number of steps of outer SCF
EPS_SCF 1.0E-06 #Convergence threshold of outer SCF
&END OUTER_SCF
&PRINT
&RESTART #Note: Use "&RESTART OFF" can prevent generating .wfn file
BACKUP_COPIES 0 #Maximum number of backup copies of wfn file. 0 means never
&END RESTART
&END PRINT
&END SCF
&END DFT
&END FORCE_EVAL
&MOTION
&GEO_OPT
TYPE MINIMIZATION #Search for minimum
KEEP_SPACE_GROUP F #If T, then space group will be detected and preserved
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
TRUST_RADIUS 0.2 #Trust radius (maximum stepsize) in Angstrom
# RESTART_HESSIAN T #If read initial Hessian, uncomment this line and specify the file in the next line
# RESTART_FILE_NAME to_be_specified
&END BFGS
MAX_ITER 500 #Maximum number of geometry optimization
MAX_DR 3E-3 #Maximum geometry change
RMS_DR 1.5E-3 #RMS geometry change
MAX_FORCE 4.5E-4 #Maximum force
RMS_FORCE 3E-4 #RMS force
&END GEO_OPT
&CONSTRAINT
&FIXED_ATOMS #Set atoms to be fixed
COMPONENTS_TO_FIX XYZ #Which fractional components will be fixed, can be X, Y, Z, XY, XZ, YZ, XYZ
LIST 1..36
&END FIXED_ATOMS
&END CONSTRAINT
&PRINT
&TRAJECTORY
FORMAT xyz
&END TRAJECTORY
&RESTART
BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
&END RESTART
&END PRINT
&END MOTION
如果重新用Multiwfn生成.inp文件时选择-7设置周期性YZ，则生成的.inp文件里X方向会直接从原来的25Angstrom变成58.01226898Angstrom。似乎Multiwfn自动加了一个厚厚的真空层。
新生成的.inp文件盒子尺寸如下图所示： (, 下载次数 Times of downloads: 11)