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标题: CP2K AIMD 输出能级信息(类似VASP的EIGENVAL)，跑一会儿后卡在HOMO-LUMO GAP这里 [打印本页]

作者
Author: zhou9527 时间: 2020-3-15 12:23
标题: CP2K AIMD 输出能级信息(类似VASP的EIGENVAL)，跑一会儿后卡在HOMO-LUMO GAP这里
&GLOBAL
  PROJECT ${PROJECT_NAME}
  RUN_TYPE MD
  PRINT_LEVEL LOW
&END GLOBAL

&MOTION
  &MD
ENSEMBLE NVT
STEPS 10000
TIMESTEP 1
TEMPERATURE 300
&THERMOSTAT
   REGION MASSIVE
   &NOSE #Uses the Nose-Hoover thermostat
      TIMECON 1000 #timeconstant of the thermostat chain, how often does thermostat adjust your system
&END NOSE
&END
  &END MD
  &GEO_OPT
OPTIMIZER BFGS
MAX_FORCE 2E-4
MAX_ITER 500
  &END GEO_OPT
  &PRINT
&TRAJECTORY
   &EACH
      MD 1
   &END EACH
&END TRAJECTORY
&VELOCITIES OFF
&END VELOCITIES
&FORCES OFF
&END FORCES
&RESTART_HISTORY
   &EACH
      MD 500
   &END EACH
&END RESTART_HISTORY
&RESTART
BACKUP_COPIES 3
   &EACH
      MD 1
   &END EACH
&END RESTART
  &END PRINT
&END MOTION
  #STRESS_TENSOR  ANALYTICAL #CELL_OPT should be opened
&FORCE_EVAL
  METHOD Quickstep
  &DFT
BASIS_SET_FILE_NAME ${data}/BASIS_MOLOPT
POTENTIAL_FILE_NAME ${data}/GTH_POTENTIALS
CHARGE 0
MULTIPLICITY 1
&MGRID
   CUTOFF 500
   NGRIDS 5
   REL_CUTOFF 50
&END MGRID
&QS
   EPS_DEFAULT 1.0E-6
   METHOD GPW
   EXTRAPOLATION ASPC
&END QS
&SCF
   MAX_SCF 30
   #SCF_GUESS RESTART
   SCF_GUESS ATOMIC
   EPS_SCF 1.0E-5
   CHOLESKY INVERSE_DBCSR ##
   &OUTER_SCF
      MAX_SCF 40
      EPS_SCF 1.0E-5
   &END
   &OT
      MINIMIZER DIIS
      PRECONDITIONER  FULL_SINGLE_INVERSE
      STEPSIZE 0.01
   &END OT
   &PRINT
      &RESTART OFF
      &END RESTART
   &END PRINT
&END SCF
&XC
   &XC_FUNCTIONAL PBE
   &END XC_FUNCTIONAL
      &VDW_POTENTIAL
      POTENTIAL_TYPE PAIR_POTENTIAL
      &PAIR_POTENTIAL
         PARAMETER_FILE_NAME ${data}/dftd3.dat
         TYPE DFTD3
         REFERENCE_FUNCTIONAL PBE
         R_CUTOFF [angstrom] 16
      &END PAIR_POTENTIAL
   &END VDW_POTENTIAL
&END XC
&PRINT
   &E_DENSITY_CUBE OFF
   &END E_DENSITY_CUBE
   &MO_CUBES
      NLUMO 4
      NHOMO 4
      WRITE_CUBE .FALSE.
      &EACH
      MD 10
      &END EACH
   &END MO_CUBES
   #&MULLIKEN
   # FILENAME=mulliken
   #  COMMON_ITERATION_LEVELS 10
   #  &EACH
   # MD 1
   #  &END EACH
   #&END MULLIKEN
&END PRINT
  &END DFT
  # &MM
  #  &FORCEFIELD
  # &SPLINE
  #    EMAX_SPLINE 5E-0.01
  # &END SPLINE
  #  &END FORCEFIELD
  #&END MM

  &SUBSYS
&CELL
   ABC 17.37820 17.45740 50.00000
   PERIODIC XYZ
&END CELL

&TOPOLOGY
   COORD_FILE_FORMAT XYZ
   COORD_FILE_NAME configure.xyz
&END

&KIND C
   BASIS_SET DZVP-MOLOPT-SR-GTH
   POTENTIAL GTH-PBE-q4
&END KIND

&KIND N
   BASIS_SET DZVP-MOLOPT-SR-GTH
   POTENTIAL GTH-PBE-q5
&END KIND

&KIND H
   BASIS_SET DZVP-MOLOPT-SR-GTH
   POTENTIAL GTH-PBE-q1
&END KIND

&KIND I
   BASIS_SET DZVP-MOLOPT-SR-GTH
   POTENTIAL GTH-PBE-q7
&END KIND

&KIND Pb
   BASIS_SET DZVP-MOLOPT-SR-GTH
   POTENTIAL GTH-PBE-q4
&END KIND
  &END SUBSYS
&END

作者
Author: sobereva 时间: 2020-3-16 11:27
标题是标题，帖子内容是帖子内容，当前帖子内容里完全没体现你要问什么
而且光给个输入文件，没有结构信息，也没有输出文件信息，通常别人很难判断和重复

看
在网上求助计算化学问题时的注意事项
http://sobereva.com/79（http://bbs.keinsci.com/thread-57-1-1.html）

作者
Author: zhou9527 时间: 2020-3-17 10:46
好的。谢谢老师，我重新发个帖子

作者
Author: sobereva 时间: 2020-3-17 14:47

zhou9527 发表于 2020-3-17 10:46
好的。谢谢老师，我重新发个帖子

不要重新发。直接编辑帖子

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