求助CDFT报错：Hirshfeld force NYI

thu123456

新手，初次使用CP2K的CDFT功能。运行一段时间后停掉了，报错信息如下：Hirshfeld force NYI.

.input文件如下：


#Generated by Multiwfn
&GLOBAL
  PROJECT 100-ini
  PRINT_LEVEL LOW
  RUN_TYPE GEO_OPT
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &CELL
      A    25.00000000     0.00000000     0.00000000
      B     0.00306818     3.08409847     0.00000000
      C     0.00000000     0.00000000    17.64550000
      PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
    &END CELL
    &COORD
      Ti          0.00000000    0.00000000    0.00000000
      Ti          2.66953409    1.54204924    0.00000000
      Ti         25.00000000    0.00000000    8.82275000
      ...
      Si         10.67300187    0.00188130    4.41137500
      Si         13.34228596    1.54393054    4.41137500
      Si         25.00206631    3.08221717   13.23412500
    &END COORD
    &KIND Ti
      ELEMENT Ti
      BASIS_SET DZVP-MOLOPT-SR-GTH-q12
      POTENTIAL GTH-PBE
    &END KIND
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-PBE
    &END KIND
    &KIND Si
      ELEMENT Si
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS

  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  POTENTIAL
#   WFN_RESTART_FILE_NAME 100-ini-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
      &CDFT #Set parameters of constrained DFT
        TYPE_OF_CONSTRAINT Hirshfeld #Type of weighting function for constraint
        ATOMIC_CHARGES F #Print atomic CDFT charges during iterations
        STRENGTH 0 #Initial Lagrangian multipliers
        TARGET     3.000 #Constraint target values
        &ATOM_GROUP #CDFT group  1
          #Indices of the atoms involved in the constraint
          ATOMS 48
          #Coefficients of the atoms involved in the constraint
          COEFF 1
          CONSTRAINT_TYPE CHARGE #Type of constraint
        &END ATOM_GROUP
        #&DUMMY_ATOMS #No constraint applied but calculate charges
        #  ATOMS ...
        #&END DUMMY_ATOMS
        &OUTER_SCF #Method of optimizing Lagrangian multiplier
          TYPE CDFT_CONSTRAINT #Kind of outer SCF is CDFT
          EPS_SCF 1E-3 #Convergence threshold Lagrangian multiplier
          OPTIMIZER SECANT
          #STEP_SIZE 0.1 #Initial step size used in optimizer
        &END OUTER_SCF
        &HIRSHFELD_CONSTRAINT
          SHAPE_FUNCTION DENSITY #Use atomic density expanded by multiple Gaussians for Hirshfeld partitioning
        &END HIRSHFELD_CONSTRAINT
      &END CDFT
    &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 IRAC #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     2     3     4     5     6     7     8     9    10    11    12 \
             ...
          62    63    64    65    66    67    68    69    70    71
    &END FIXED_ATOMS
  &END CONSTRAINT
  &PRINT
    &TRAJECTORY
      FORMAT pdb
    &END TRAJECTORY
    &RESTART
      BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
    &END RESTART
  &END PRINT
&END MOTION

      报错信息网上搜索没找到，也不清楚哪里出的问题，请各位帮忙看看，谢谢！

sobereva

说清楚CP2K版本

thu123456

sobereva 发表于 2024-4-10 09:49
说清楚CP2K版本

不好意思，忘记说了，用的是CP2K 7.1版本

sobereva

thu123456 发表于 2024-4-10 14:44
不好意思，忘记说了，用的是CP2K 7.1版本

甭用那么老掉牙的版本

thu123456

sobereva 发表于 2024-4-11 01:21
甭用那么老掉牙的版本

谢谢，我换个新版本试试

thu123456

sobereva 发表于 2024-4-11 01:21
甭用那么老掉牙的版本

谢谢sob老师，换成cp2k 2023.1就没有这个报错了。

thu123456

sobereva 发表于 2024-4-11 01:21
甭用那么老掉牙的版本

想请教sob老师一个问题：CDFT能进行NEB计算吗？比如带电离子的迁移能垒

sobereva

thu123456 发表于 2024-4-12 16:58
想请教sob老师一个问题：CDFT能进行NEB计算吗？比如带电离子的迁移能垒

没试过。原理上应该可以

thu123456

sobereva 发表于 2024-4-13 06:02
没试过。原理上应该可以

好的，谢谢sob老师