cp2k_关键词链接

关键词列表查询

GLOBAL PROJECT Si_bulk8 RUN_TYPE ENERGY_FORCE PRINT_LEVEL LOW

FORCE_EVAL #计算能量和受力的部分 METHOD #计算受力的方法，包括FIST,QMMM,QS,NNP,EIP等 STRESS_TENSOR #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）。

SUBSYS #控制原子坐标、晶胞参数、元素/原子的基组赝势等信息 CELL #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CELL_FILE_FORMAT

CELL_FILE_NAME COORD KIND ELEMENT BASIS_SET POTENTIAL

DFT BASIS_SET_FILE_NAME POTENTIAL_FILE_NAME

QS #控制DFT等计算的一些参数精度 EPS_DEFAULT This keyword cannot be repeated and it expects precisely one real. Default value: 1.00000000E-01

EXTRAPOLATION #控制波函数外推的一些方法，建议用ASPC EXTRAPOLATION_ORDER #一般用默认值3

MGRID NGRIDS #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 #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 #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

XC XC_FUNCTIONAL

PADE PBE VDW_POTENTIAL #This section combines all possible additional dispersion corrections to the normal XC functionals. This can be more functionals or simple empirical pair potentials.

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SCF SCF_GUESS 读取波函数

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).

EPS_SCF 收敛精度

Target accuracy for the SCF convergence. This keyword cannot be repeated and it expects precisely one real. Default value: 1.00000000E-005

MAX_SCF # 最大步数

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

DIAGONALIZATION ALGORITHM MIXING #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. METHOD

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

ALPHA

Fraction of new density to be included This keyword cannot be repeated and it expects precisely one real. Default value: 4.00000000E-001

NBUFFER

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

PRINT #默认输出波函数

Printing of information during the SCF.

OT #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.

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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FORCES DOS PDOS MULLIKEN ELF_CUBE MO_CUBES

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