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标题: 求助CDFT报错：Hirshfeld force NYI [打印本页]

作者
Author: thu123456 时间: 2024-4-10 08:00
标题: 求助CDFT报错：Hirshfeld force NYI
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.
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.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！

作者
Author: sobereva 时间: 2024-4-10 09:49
说清楚CP2K版本

作者
Author: thu123456 时间: 2024-4-10 14:44

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

作者
Author: sobereva 时间: 2024-4-11 01:21

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

作者
Author: thu123456 时间: 2024-4-11 06:16

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

作者
Author: thu123456 时间: 2024-4-12 16:55

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。

作者
Author: thu123456 时间: 2024-4-12 16:58

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

作者
Author: sobereva 时间: 2024-4-13 06:02

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

作者
Author: thu123456 时间: 2024-4-13 17:41

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

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