求助如何在CP2K动力学计算中使用外加电场

王一伊 · 发表于 Post on 2021-8-10 11:43:03

如题，希望在使用CP2K进行动力学模拟的时候加上外电场。看到一篇文献 J. Phys. Chem. A 2020, 124, 10856−10869 使用了外加电场，原文中写的是“The implementation of external electric fields innumerical codes based on DFT can be achieved by exploitingthe modern theory of polarization and Berry’s phases”，但是具体的关键词部分该在哪个板块如何书写呢？请各位老师指点，g

sobereva · 发表于 Post on 2021-8-10 13:21:59

Multiwfn产生CP2K输入文件的功能里有相应选项
使用Multiwfn非常便利地创建CP2K程序的输入文件
http://sobereva.com/587（http://bbs.keinsci.com/thread-21668-1-1.html）

王一伊 · 发表于 Post on 2021-8-10 20:29:31

sobereva 发表于 2021-8-10 13:21
Multiwfn产生CP2K输入文件的功能里有相应选项
使用Multiwfn非常便利地创建CP2K程序的输入文件
http://sob ...

好滴，谢谢老师呀~

王一伊 · 发表于 Post on 2021-8-11 11:42:51

本帖最后由王一伊于 2021-8-11 14:20 编辑

sobereva 发表于 2021-8-10 13:21
Multiwfn产生CP2K输入文件的功能里有相应选项
使用Multiwfn非常便利地创建CP2K程序的输入文件
http://sob ...

老师，我想问下将电场设置为 0.0，0.004，0.0 ，计算过程中发现一直无法稳定，ener前几步如下，请问这个是怎么引起的呢？
# Step Nr. Time[fs] Kin.[a.u.] Temp[K] Pot.[a.u.] Cons Qty[a.u.] UsedTime

0          0.000000       0.012746511    298.150000000    -45.019869571    -45.007123060       0.000000000
      1          0.500000       0.263192250    6156.254820108    -45.253467318    -44.990105941    365.245485006
      2          1.000000       1.375796895    32180.872597039    -46.305475510    -44.926593754       29.214033252
      3          1.500000       5.298646118 123939.119427970    -49.988447797    -44.682259028       29.321933372
      4          2.000000       22.702059790 531017.402736278    -64.525847732    -41.783170525       75.771871855
      5          2.500000       34.313101946 802607.976711517    -44.399388544       -9.982312804    218.833544109
      6          3.000000    233.540834687 5462687.025509511    -105.821907351    128.143761018    519.584553281
      7          3.500000    708.970452593  16583325.558593763    -56.148642870    654.440930354    525.427589837
      8          4.000000    700.366494028  16382072.818868622    -43.639474598    660.101519111    518.899344100

部分输入文件如下：

#Generated by Multiwfn
&GLOBAL
  PROJECT pzz5
  PRINT_LEVEL MEDIUM
  RUN_TYPE MD
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
&CELL
   A 14.20000    0.00000000    0.00000000
   B    0.00000000 11.000000    0.00000000
   C    0.00000000    0.00000000 13.00000
   PERIODIC XYZ #Direction of applied PBC (geometry aspect)
&END CELL
&COORD
   C       6.34300000 7.32700000 6.51800000
   C       6.26000000 7.33400000 7.92400000
   C       8.83000000 7.39100000 7.98700000
   C       8.86700000 7.43400000 6.61500000
   H       5.45400000 7.36600000 5.85200000
   H       5.40600000 7.41500000 8.57500000
   H       9.65500000 7.39200000 8.68600000
   H       9.73500000 7.49100000 6.00000000
   N       7.64000000 7.35000000 6.08600000
   N       7.55000000 7.37100000 8.42500000
&END COORD
# &VELOCITY #You can set initial atomic velocities in this section
# &END VELOCITY
&KIND C
   ELEMENT C
   BASIS_SET DZVP-MOLOPT-SR-GTH
   POTENTIAL GTH-BLYP-q4
&END KIND
&KIND H
   ELEMENT H
   BASIS_SET DZVP-MOLOPT-SR-GTH
   POTENTIAL GTH-BLYP-q1
&END KIND
&KIND N
   ELEMENT N
   BASIS_SET DZVP-MOLOPT-SR-GTH
   POTENTIAL GTH-BLYP-q5
&END KIND
  &END SUBSYS

  &DFT
BASIS_SET_FILE_NAME  BASIS_MOLOPT
POTENTIAL_FILE_NAME  POTENTIAL
# WFN_RESTART_FILE_NAME pzz-RESTART.wfn
      LSD
CHARGE -1 #Net charge
MULTIPLICITY 2 #Spin multiplicity
&EFIELD
   INTENSITY 0.00200
   POLARISATION 0.00000 1.00000 0.00000
&END EFIELD
&QS
   EPS_DEFAULT 1E-10 #This is default. Set all EPS_xxx to values such that the energy will be correct up to this value
   EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS also be used
   EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default
&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 BLYP
   &END XC_FUNCTIONAL
   &VDW_POTENTIAL
      POTENTIAL_TYPE PAIR_POTENTIAL
      &PAIR_POTENTIAL
      PARAMETER_FILE_NAME dftd3.dat
      TYPE DFTD3
      REFERENCE_FUNCTIONAL PBE
      &END PAIR_POTENTIAL
   &END VDW_POTENTIAL
&END XC
&MGRID
   CUTOFF 300
   REL_CUTOFF 40
&END MGRID
&SCF
   MAX_SCF 200 #Should be set to a small value (e.g. 30) if enabling outer SCF
   EPS_SCF 1.0E-05 #Convergence threshold of density matrix during 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 (default)
      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
   &END OT
   #Uncomment following lines can enable outer SCF
   #&OUTER_SCF
   #  MAX_SCF 20 #Maximum number of steps of outer SCF
   #  EPS_SCF 1.0E-05 #Convergence threshold of outer SCF
   #&END OUTER_SCF
&END SCF
  &END DFT
&END FORCE_EVAL

&MOTION
  &MD
ENSEMBLE NVT
STEPS 20000
TIMESTEP 0.5 #fs. Decrease it properly for high temperature simulation
TEMPERATURE 298.15 #Initial and maintained temperature (K)
&THERMOSTAT
   TYPE CSVR
   &CSVR
      TIMECON 200 #Time constant in fs. Smaller/larger results in stronger/weaker temperature coupling
   &END CSVR
&END THERMOSTAT
  &END MD
&END MOTION

sobereva · 发表于 Post on 2021-8-12 01:54:23

王一伊发表于 2021-8-11 11:42
老师，我想问下将电场设置为 0.0，0.004，0.0 ，计算过程中发现一直无法稳定，ener前几步如下，请问这个 ...

你先做个几何优化，看看什么情况，是否正常

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[CP2K] 求助如何在CP2K动力学计算中使用外加电场

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