CP2K体系结构优化及K点测试SCF不收敛问题请教

xjtuglr · 发表于 Post on 2024-11-14 16:07:35

各位老师大家好，最近在做水化硅酸钙的相关测试和计算，首先从晶体库下载了cif文件，根据分子式手动添加了氢原子的位置，随后对其进行K点收敛性测试，但是SCF一直没有收敛，咨询了卢老师以后还是不知道如何修改，请问各位老师帮忙看看，cif文件和inp文件放在附件里了。k点测试的xyz分别是111 221 331和441，体系结构如图

inp文件代码附在最后，再次感谢大家！

#Generated by Multiwfn
&GLOBAL
  PROJECT kpconv
  PRINT_LEVEL LOW
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
&CELL
   A    6.73500000    0.00000000    0.00000000
   B -4.04914550    6.17597326    0.00000000
   C    0.00000000    0.00000000 22.48700000
   PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
   Ca       0.03297833 2.67296123 4.62265259
   Ca       1.31469853 5.69918813 6.59948476
   Si       3.54202351 2.38516087 3.53900406
   Si       3.07068302 4.65112546 1.60039979
   Si       1.18675561 5.98884127 3.54687451
   O          3.14422229 3.12442487 2.11827540
   O          4.39111710 1.09932324 2.98402490
   O          4.45998878 3.31588004 4.45692340
   O          2.25521173 1.89170061 4.36697540
   O          3.00042746 4.60727605 0.00000000
   O       -2.34970693 5.51514412 2.11377800
   O          0.06112085 2.68037240 2.11152930
   O          1.70327996 5.31195460 2.13851370
   O          0.23854800 5.00871431 4.38496500
   O          6.46158922 0.28347717 4.46366950
   O          1.98908214 1.35253814 0.00000000
   O          4.96041752 1.46370566 0.00000000
   O       -0.39714640 4.94077861 0.00000000
   Ca       0.03297833 2.67296123 17.86434741
   Ca       3.40047833 2.67296123 15.86615259
   Ca       3.40047833 2.67296123 6.62084741
   Ca       1.31469853 5.69918813 15.88751524
   Ca       -2.05280147 5.69918813 17.84298476
   Ca       -2.05280147 5.69918813 4.64401524
   Si       3.54202351 2.38516087 18.94799594
   Si       0.17452351 2.38516087 14.78250406
   Si       0.17452351 2.38516087 7.70449594
   Si       3.07068302 4.65112546 20.88660021
   Si       -0.29681698 4.65112546 12.84389979
   Si       -0.29681698 4.65112546 9.64310021
   Si       1.18675561 5.98884127 18.94012549
   Si       -2.18074439 5.98884127 14.79037451
   Si       -2.18074439 5.98884127 7.69662549
   O          3.14422229 3.12442487 20.36872460
   O       -0.22327771 3.12442487 13.36177540
   O       -0.22327771 3.12442487 9.12522460
   O          4.39111710 1.09932324 19.50297510
   O          1.02361710 1.09932324 14.22752490
   O          1.02361710 1.09932324 8.25947510
   O          4.45998878 3.31588004 18.03007660
   O          1.09248878 3.31588004 15.70042340
   O          1.09248878 3.31588004 6.78657660
   O          2.25521173 1.89170061 18.12002460
   O       -1.11228827 1.89170061 15.61047540
   O       -1.11228827 1.89170061 6.87652460
   O       -0.36707254 4.60727605 11.24350000
   O       -2.34970693 5.51514412 20.37322200
   O          1.01779307 5.51514412 13.35727800
   O          1.01779307 5.51514412 9.12972200
   O          0.06112085 2.68037240 20.37547070
   O          3.42862085 2.68037240 13.35502930
   O          3.42862085 2.68037240 9.13197070
   O          1.70327996 5.31195460 20.34848630
   O       -1.66422004 5.31195460 13.38201370
   O       -1.66422004 5.31195460 9.10498630
   O          0.23854800 5.00871431 18.10203500
   O       -3.12895200 5.00871431 15.62846500
   O       -3.12895200 5.00871431 6.85853500
   O          6.46158922 0.28347717 18.02333050
   O          3.09408922 0.28347717 15.70716950
   O          3.09408922 0.28347717 6.77983050
   O          5.35658214 1.35253814 11.24350000
   O          1.59291752 1.46370566 11.24350000
   O          2.97035360 4.94077861 11.24350000
   H          0.89783210 2.68176144 1.64087831
   H       -0.76483226 2.68181644 1.62224475
   H          4.26533210 2.68176144 9.60262169
   H          2.60266774 2.68181644 9.62125525
   H          4.26533210 2.68176144 12.88437831
   H          2.60266774 2.68181644 12.86574475
   H          0.89783210 2.68176144 20.84612169
   H       -0.76483226 2.68181644 20.86475525
   H          2.84041346 1.79619902 0.00000000
   H          1.28701754 2.00729406 0.00000000
   H          5.81174884 1.90736654 0.00000000
   H          4.25835292 2.11846158 0.00000000
   H          0.45418493 5.38443949 0.00000000
   H       -1.09921099 5.59553452 0.00000000
   H          6.20791346 1.79619902 11.24350000
   H          4.65451754 2.00729406 11.24350000
   H          2.44424884 1.90736654 11.24350000
   H          0.89085292 2.11846158 11.24350000
   H          3.82168493 5.38443949 11.24350000
   H          2.26828901 5.59553452 11.24350000
&END COORD
&KIND Ca
   ELEMENT Ca
   BASIS_SET DZVP-MOLOPT-SR-GTH-q10
   POTENTIAL GTH-PBE
&END KIND
&KIND Si
   ELEMENT Si
   BASIS_SET DZVP-MOLOPT-SR-GTH-q4
   POTENTIAL GTH-PBE
&END KIND
&KIND O
   ELEMENT O
   BASIS_SET DZVP-MOLOPT-SR-GTH-q6
   POTENTIAL GTH-PBE
&END KIND
&KIND H
   ELEMENT H
   BASIS_SET DZVP-MOLOPT-SR-GTH-q1
   POTENTIAL GTH-PBE
&END KIND
  &END SUBSYS

  &DFT
BASIS_SET_FILE_NAME  BASIS_MOLOPT
POTENTIAL_FILE_NAME  POTENTIAL
# WFN_RESTART_FILE_NAME kpconv-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY 1 #Spin multiplicity
&KPOINTS
   SCHEME MONKHORST-PACK kp_test
&END KPOINTS
&QS
   EPS_DEFAULT 1.0E-11 #Set all EPS_xxx to values such that the energy will be correct up to this value
&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
&END XC
&MGRID
   CUTOFF  350
   REL_CUTOFF  50
&END MGRID
&SCF
   MAX_SCF 128
   EPS_SCF 5.0E-06 #Convergence threshold of density matrix of inner SCF
#    SCF_GUESS RESTART #Use wavefunction from WFN_RESTART_FILE_NAME file as initial guess
#    IGNORE_CONVERGENCE_FAILURE #Continue calculation even if SCF not converged, works for version >= 2024.1
   &DIAGONALIZATION
      ALGORITHM STANDARD #Algorithm for diagonalization
   &END DIAGONALIZATION
   &MIXING #How to mix old and new density matrices
      METHOD BROYDEN_MIXING #PULAY_MIXING is also a good alternative
      ALPHA 0.4 #Default. Mixing 40% of new density matrix with the old one
      NBROYDEN 8 #Default is 4. Number of previous steps stored for the actual mixing scheme
   &END MIXING
   &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

xjtuglr · 发表于 Post on 2024-11-15 15:52:41

sobereva 发表于 2024-11-15 12:23
通常没必要非得做麻烦的k点数测试，直接按我的CP2K培训班里说的经验方式选取就完了

当前体系牵扯到弱相 ...

收到，谢谢老师，我尝试着带D3算一下

xjtuglr · 发表于 Post on 2024-11-15 15:49:54

sobereva 发表于 2024-11-15 12:22
有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必 ...

好的，谢谢卢老师提醒，一定改正

sobereva · 发表于 Post on 2024-11-15 12:23:51

通常没必要非得做麻烦的k点数测试，直接按我的CP2K培训班里说的经验方式选取就完了

当前体系牵扯到弱相互作用，PBE应当带上D3，看下文
谈谈“计算时是否需要加DFT-D3色散校正？”
http://sobereva.com/413

OT好收敛就带着OT计算

sobereva · 发表于 Post on 2024-11-15 12:22:38

有别人回复之前若需要对帖子进行修改、补充，应直接编辑原帖，不要通过回帖进行补充，这点在置顶的新社员必读贴里明确说了。

xjtuglr · 发表于 Post on 2024-11-14 21:42:06

更新一下，k点为111没有收敛，k点数量提高之后正常了，但是还没收敛到1meV

xjtuglr · 发表于 Post on 2024-11-14 20:41:58

在不考虑k点的情况下，开OT计算能量可以收敛，因此在在OT情况下固定晶胞和空间群，对原子的位置进行了优化，完成优化以后用更新过的原子位置进行K点测试还是提示SCF不收敛

		自动登录 Automatic login	找回密码 Forget password
密码 Password			注册 Register

[CP2K] CP2K体系结构优化及K点测试SCF不收敛问题请教