cp2k_关键词链接
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Si_bulk8 ENERGY_FORCE LOW
#计算能量和受力的部分 #计算受力的方法，包括FIST,QMMM,QS,NNP,EIP等 #是否计算晶胞的应力，
DIAGONAL_ANALYTICALCompute the diagonal part only of the stress tensor analytically (if available).
仅对应力张量的对角部分进行解析计算（如有）。
#控制原子坐标、晶胞参数、元素/原子的基组赝势等信息 #定义晶胞边长，也可以从其他文件里读取晶胞的信息，比如CIF、XSC文件，通过
#控制DFT等计算的一些参数精度 This keyword cannot be repeated and it expects precisely one real. Default value: 1.00000000E-01
#控制波函数外推的一些方法，建议用ASPC #一般用默认值3
#NGRIDS控制的就是几套网格，每套网格的截断能不一样，一般用默认值NGRIDS 4 #CUTOFF是整体网格精度的最高值，单位是Ry(Rydberg)，设置取决于体系中元素的种类，默认280 Ry #REL_CUTOFF 参数控制有多少网格点落到最精细的级别，默认为40 Ry，一般设置到50 或60 Ry
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This keyword cannot be repeated and it expects precisely one keyword. Default value: ATOMIC
ATOMICGenerate an atomic density using the atomic code
RESTARTUse the RESTART file as an initial guess (and ATOMIC if not present).
Target accuracy for the SCF convergence. This keyword cannot be repeated and it expects precisely one real. Default value: 1.00000000E-005
Maximum number of SCF iteration to be performed for one optimization
This keyword cannot be repeated and it expects precisely one integer.
Default value: 50
Default value: DIRECT_P_MIXING
List of valid keywords:
BROYDEN_MIXINGBroyden mixing
BROYDEN_MIXING_NEWBroyden mixing second version
DIRECT_P_MIXINGDirect mixing of new and old density matrices
KERKER_MIXINGMixing of the potential in reciprocal space using the Kerker damping
MULTISECANT_MIXINGMultisecant scheme for mixing
NONENo mixing is applied
PULAY_MIXINGPulay mixing
Fraction of new density to be included This keyword cannot be repeated and it expects precisely one real. Default value: 4.00000000E-001
Number of previous steps stored for the actual mixing scheme This keyword cannot be repeated and it expects precisely one integer. Default value: 4 Alias names for this keyword: NPULAY, NBROYDEN, NMULTISECANT
Printing of information during the SCF.
Advantages: It's fast, because no expensive diagonalisation is performed. If preconditioned correctly, method guaranteed to find minimum.
Disadvantages: Sensitive to preconditioning. A good preconditioner can be expensive. No smearing, or advanced SCF mixing possible: POOR convergence for metallic systems.
This keyword cannot be repeated and it expects precisely one keyword. Default value: CG
List of valid keywords:
BROYDENBroyden mixing approximating the inverse Hessian
CGConjugate Gradients: most reliable, use for difficult systems. The total energy should decrease at every OT CG step if the line search is appropriate.
DIISDirect inversion in the iterative subspace: less reliable than CG, but sometimes about 50% faster
SDSteepest descent: not recommended
Type of preconditioner to be used with all minimization schemes. They differ in effectiveness, cost of construction, cost of application. Properly preconditioned minimization can be orders of magnitude faster than doing nothing. This keyword cannot be repeated and it expects precisely one keyword. Default value: FULL_KINETIC
List of valid keywords:
FULL_ALLMost effective state selective preconditioner based on diagonalization, requires the ENERGY_GAP parameter to be an underestimate of the HOMO-LUMO gap. This preconditioner is recommended for almost all systems, except very large systems where make_preconditioner would dominate the total computational cost.
FULL_KINETICCholesky inversion of S and T, fast construction, robust, and relatively good, use for very large systems.
FULL_SINGLEBased on H-eS diagonalisation, not as good as FULL_ALL, but somewhat cheaper to apply.
FULL_SINGLE_INVERSEBased on H-eS cholesky inversion, similar to FULL_SINGLE in preconditioning efficiency but cheaper to construct, might be somewhat less robust. Recommended for large systems.
FULL_S_INVERSECholesky inversion of S, not as good as FULL_KINETIC, yet equally expensive.
NONEskip preconditioning
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#This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.
读取波函数
收敛精度
# 最大步数
#电子密度混合
Define type and parameters for mixing procedures to be applied to the density matrix. Normally, only one type of mixing method should be accepted. The mixing procedures activated by this section are only active for diagonalization methods and linear scaling SCF, i.e. not with minimization methods based on OT.
#默认输出波函数
#Sets the various options for the orbital transformation (OT) method. Default settings already provide an efficient, yet robust method. Most systems benefit from using the FULL_ALL preconditioner combined with a small value (0.001) of ENERGY_GAP. Well-behaved systems might benefit from using a DIIS minimizer.