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标题: CP2K计算CoCl2拉曼光谱时，线性响应计算一步后报错 [打印本页]

作者
Author: wangknano 时间: 2024-10-17 18:15
标题: CP2K计算CoCl2拉曼光谱时，线性响应计算一步后报错
本帖最后由 wangknano 于 2024-10-19 23:10 编辑

各位老师好，我构建了一个3*3的单层CoCl2体系，使用了HSE06+ADMM/TZVP-MOLOPT-SR-GTH（想加电荷在中间Co原子上构建极化子，参考文献用了HSE06杂化泛函）。
用的Multiwfn生成的inp，开OT，加了UKS，优化成功后，计算其拉曼光谱时出现了 CPASSERT failed  报错，报错具体信息如下。具体inp和out文件见附件，请问一下各位老师，是我哪里参数设置有问题吗，应该怎么修正？（我用multiwfn生成计算振动分析的inp是可以正常计算生成结果的，选择13  Toggle calculating Raman activities 后会出现上诉报错）

START LINRES CALCULATION
===============================================================================

LINRES| Properties to be calculated:
                                                      Electric Polarizability
LINRES| Optimization algorithm                            Conjugate Gradients
LINRES| Preconditioner                                              FULL_ALL
LINRES| EPS                                                          1.0E-06
LINRES| MAX_ITER                                                          50

*** WARNING in hfx_types.F:1949 :: Periodic Hartree Fock calculation    ***
*** requested with use of a truncated or shortrange potential. The cutoff ***
*** radius is larger than half the minimal cell dimension. This may lead  ***
*** to unphysical total energies. Reduce the cutoff radius in order to ***
*** avoid possible problems.                                           ***

  Total energy ground state:                            -1579.12790276009764

POLAR| Starting polarizability calculation
POLAR| Initialization of the polar environment
POLAR| Self consistent optimization of the response wavefunctions

POLAR| Response to the perturbation operator Berry phase_x

  Iteration Method Restart    Stepsize    Convergence       Time
  ------------------------------------------------------------------------------
      1       PCG    F       0.00E+00    0.0386359836       1.55

*** WARNING in hfx_types.F:1949 :: Periodic Hartree Fock calculation    ***
*** requested with use of a truncated or shortrange potential. The cutoff ***
*** radius is larger than half the minimal cell dimension. This may lead  ***
*** to unphysical total energies. Reduce the cutoff radius in order to ***
*** avoid possible problems.                                           ***

*******************************************************************************
* ___                                                                      *
*  / \                                                                   *
* [ABORT]                                                                   *
*  \___/                            CPASSERT failed                         *
* |                                                                      *
*  O/|                                                                      *
* /| |                                                                      *
* / \                                              xc/xc_rho_set_types.F:321 *
*******************************************************************************

===== Routine Calling Stack =====

         12 xc_calc_2nd_deriv_analytical
         11 xc_calc_2nd_deriv
         10 apply_xc_admm
         9 apply_op
         8 linres_solver
         7 polar_response
         6 linres_calculation_low
         5 qs_energies_properties
         4 qs_energies
         3 qs_forces
         2 rep_env_calc_e_f
         1 CP2K

作者
Author: sobereva 时间: 2024-10-20 15:16
模型尺寸太小
扩胞，然后用合适的库仑截断的PBE0再试
并且注意看下文，弄清楚库仑截断的概念
CP2K做杂化泛函计算的关键要点和简单例子
http://sobereva.com/690（http://bbs.keinsci.com/thread-41087-1-1.html）

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