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标题: CP2K几何优化卡住-Restart,kp文件过大 [打印本页]

作者
Author: thu123456 时间: 2024-5-30 10:50
标题: CP2K几何优化卡住-Restart,kp文件过大
CP2K做磁性体系几何优化，运行20多步卡住不动，没有报错但是不更新文件了。检查各个文件，发现Restart.kp文件超级大，大概有18个GB。考虑了磁性，通过Multiwfn设置了UKS和MULTIPLICITY。请各位大神帮忙看看哪里出的问题，input.inp文件如下：
Generated by Multiwfn
&GLOBAL
  PROJECT 135atom
  PRINT_LEVEL MEDIUM
  RUN_TYPE CELL_OPT
&END GLOBAL

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
&CELL
   A 34.73680000    0.00000000    0.00000000
   B 17.36846169 18.04976314    0.00000000
   C    0.00000000    0.00000000    2.45630000
   PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
&END CELL
&COORD
   Fe       0.00000000 0.00000000 0.00000000
   Fe       6.94736000 0.00000000 0.00000000
   ...
   Fe       39.36831238 16.04407346 0.81875848
   Fe       46.31567238 16.04407346 0.81875848
&END COORD
&KIND Fe
   ELEMENT Fe
   BASIS_SET DZVP-MOLOPT-SR-GTH-q16
   POTENTIAL GTH-PBE
   MAGNETIZATION  3.00
&END KIND
  &END SUBSYS

  &DFT
BASIS_SET_FILE_NAME  BASIS_MOLOPT
POTENTIAL_FILE_NAME  POTENTIAL
# WFN_RESTART_FILE_NAME 135atom-RESTART.wfn
CHARGE 0 #Net charge
MULTIPLICITY  911 #Spin multiplicity
UKS
&KPOINTS
   SCHEME MONKHORST-PACK  1  2 16
&END KPOINTS
&QS
   EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value
#    EXTRAPOLATION USE_PREV_P #Use converged density matrix of last geometry as initial guess
&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  400
   REL_CUTOFF  55
&END MGRID
&SCF
   MAX_SCF 128
   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
   &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
   &SMEAR
      METHOD FERMI_DIRAC
      ELECTRONIC_TEMPERATURE 300 #Electronic temperature of Fermi-Dirac smearing in K
   &END SMEAR
   ADDED_MOS 68 68 #Number of virtual MOs to solve for alpha and beta spins
   &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
  &PRINT
&STRESS_TENSOR ON #Print stress tensor
&END STRESS_TENSOR
  &END PRINT
  STRESS_TENSOR ANALYTICAL #Compute full stress tensor analytically
&END FORCE_EVAL

&MOTION
  &CELL_OPT
MAX_ITER 400 #Maximum number of geometry optimization
EXTERNAL_PRESSURE  1.01325E+00 #External pressure for cell optimization (bar)
CONSTRAINT NONE #Constraint of cell length, can be: NONE, X, Y, Z, XY, XZ, YZ
KEEP_ANGLES F #If T, then cell angles will be kepted
KEEP_SYMMETRY F #If T, then cell symmetry specified by &CELL / SYMMETRY will be kepted
KEEP_SPACE_GROUP F #If T, then space group will be detected and preserved
TYPE DIRECT_CELL_OPT #Geometry and cell are optimized at the same time. Can also be GEO_OPT, MD
#The following thresholds of optimization convergence are the default ones
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
PRESSURE_TOLERANCE 100 #Pressure tolerance (w.r.t EXTERNAL_PRESSURE)
OPTIMIZER BFGS #Can also be CG (more robust for difficult cases) or LBFGS
&BFGS
   TRUST_RADIUS 0.05 #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
  &END CELL_OPT
  &PRINT
&TRAJECTORY
   FORMAT pdb
&END TRAJECTORY
&RESTART
   BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
  &END PRINT
&END MOTION

输出的文件大小如下：
-rw-rw-r-- 1 test test    14727 May 30 08:02 135atom-1.restart
-rw-rw-r-- 1 test test    1354656 May 30 08:02 135atom-BFGS.Hessian
-rw-rw-r-- 1 test test    64725 May 30 08:02 135atom-pos-1.pdb
-rw-rw-r-- 1 test test 18929075068 May 30 09:44 135atom-RESTART.kp
-rw-rw-r-- 1 test test    14847 May 29 12:22 135re.inp
-rw-r--r-- 1 test test       1207 May 29 12:23 cp2k.pbs
-rw-rw-r-- 1 test test    416311 May 30 10:19 log.207832

总结一下，有3个问题想请教大家：
1. 几何优化过程中文件停止更新的原因是什么？
2. Restart.kp文件这么大正常吗？这个文件在之前的帖子里(CP2K结构优化后输出的RESTART.kp文件是分析什么的？ - 第一性原理 (First Principle) - 计算化学公社 (keinsci.com))Sob老师说可以删除。有没有开关控制不输出这个文件呢？
3. 如何让这个几何优化顺利进行到底呢？
先谢谢各位！
输入文件和输出的log文件请参考附件。

作者
Author: sobereva 时间: 2024-5-30 11:10
程序bug或者编译问题/运行环境问题导致卡住

SCF都离收敛限远得很，这么优化根本没意义

不知道你算的这是什么东西，slab还是什么，看着非常诡异

作者
Author: thu123456 时间: 2024-5-30 11:24
本帖最后由 thu123456 于 2024-5-30 11:27 编辑

sobereva 发表于 2024-5-30 11:10
程序bug或者编译问题/运行环境问题导致卡住

SCF都离收敛限远得很，这么优化根本没意义

是一个bcc Fe的超胞，不是slab表面模型. 之前用两个原子的bcc Fe晶胞做完优化后扩胞生成的这个超胞，准备沿c方向搭建位错模型，所以在a, b方向长度比较大。想着再几何优化一下。之前bcc Fe单胞的优化的时候SCF收敛性也不好，最后几何优化完成时SCF也不收敛。我把单胞的优化文件也传一下

作者
Author: sobereva 时间: 2024-5-31 11:33

thu123456 发表于 2024-5-30 11:24
是一个bcc Fe的超胞，不是slab表面模型. 之前用两个原子的bcc Fe晶胞做完优化后扩胞生成的这个超胞，准备 ...

给你个正常计算的例子作为参考
(, 下载次数 Times of downloads: 29)

作者
Author: thu123456 时间: 2024-5-31 15:10

sobereva 发表于 2024-5-31 11:33
给你个正常计算的例子作为参考

谢谢Sob老师！

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