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

&FORCE_EVAL
  METHOD Quickstep
  &SUBSYS
    &CELL
      A     9.01000000     0.00000000     0.00000000
      B    -4.50990564     7.82083980     0.00000000
      C    -0.21634674    -2.63027389     6.27998387
      PERIODIC XYZ #Direction(s) of applied PBC (geometry aspect)
    &END CELL
    &COORD
      C           4.00398874    0.61576632    1.61269986
      C           3.29790181   -0.63381493    1.56183199
      C           1.85042225   -0.59705699    1.56183199
      C           1.12561806    0.64327222    1.57690395
      C           1.88364049    1.87443336    1.53357206
      C           3.31812246    1.89302143    1.58255593
      H           0.29119035    6.07645452    1.49463616
      H          -0.99705768    5.32253375    1.63279581
      H           8.39147651    0.04360685    1.59511590
      H          -0.71409490    1.58431229    1.59511590
      H           3.54844462    3.76916682    1.53231606
      H           4.92283117    2.96147992    1.40671639
      O           6.06473518    1.65847850    1.77095545
      O           6.05014563   -0.46237639    1.65854374
      O          -2.78357780    4.91272056    1.49275217
      O           4.39079067    5.98435176    1.58569593
      O          -0.06526010    3.13938508    1.44690828
      O           1.78717134    4.20941302    1.48019220
      N           5.41849843    0.60738853    1.69245565
      N          -0.57304571    6.04593225    1.50028815
      N          -3.38088447    6.00429985    1.54927202
      N          -0.19266994    0.66866401    1.61897984
      N           1.17713746    3.10695163    1.47579621
      N           3.98647296    3.02079352    1.58067194
      C           0.27975889    4.57479959    4.66728401
      C           0.98584581    5.82438084    4.71815188
      C           2.43332537    5.78762290    4.71815188
      C           3.15812956    4.54729369    4.70307992
      C           2.40010713    3.31613255    4.74641181
      C           0.96562516    3.29754448    4.69742793
      H           3.99255728   -0.88588861    4.78534771
      H           5.28080530   -0.13196784    4.64718806
      H          -4.10772889    5.14695906    4.68486796
      H           4.99784252    3.60625362    4.68486796
      H           0.73530301    1.42139909    4.74766780
      H          -0.63908355    2.22908599    4.87326748
      O          -1.78098756    3.53208741    4.50902842
      O          -1.76639801    5.65294230    4.62144013
      O           7.06732542    0.27784535    4.78723170
      O          -0.10704304   -0.79378585    4.69428794
      O           4.34900772    2.05118083    4.83307558
      O           2.49657628    0.98115289    4.79979167
      N          -1.13475081    4.58317739    4.58752821
      N           4.85679333   -0.85536634    4.77969572
      N           7.66463209   -0.81373394    4.73071185
      N           4.47641756    4.52190191    4.66100403
      N           3.10661016    2.08361428    4.80418766
      N           0.29727466    2.16977239    4.69931193
    &END COORD
#   &VELOCITY #You can set initial atomic velocities in this section
#   &END VELOCITY
    &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
    &KIND C
      ELEMENT C
      BASIS_SET DZVP-MOLOPT-SR-GTH-q4
      POTENTIAL GTH-PBE
    &END KIND
    &KIND N
      ELEMENT N
      BASIS_SET DZVP-MOLOPT-SR-GTH-q5
      POTENTIAL GTH-PBE
    &END KIND
  &END SUBSYS

  &DFT
    BASIS_SET_FILE_NAME  BASIS_MOLOPT
    POTENTIAL_FILE_NAME  POTENTIAL
#   WFN_RESTART_FILE_NAME mlmd-RESTART.wfn
    CHARGE    0 #Net charge
    MULTIPLICITY    1 #Spin multiplicity
    &QS
      EPS_DEFAULT 1.0E-10 #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 can 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 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  300
      REL_CUTOFF  40
    &END MGRID
    &SCF
      MAX_SCF 128
      EPS_SCF 1.0E-05 #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
      &PRINT
        &RESTART OFF #Do not generate wfn file to suppress meaningless I/O cost
        &END RESTART
        &FORCES ON                                                                  
        &END FORCES 
      &END PRINT
    &END SCF
  &END DFT
  STRESS_TENSOR ANALYTICAL #Compute full stress tensor analytically
&END FORCE_EVAL

&MOTION
  &MD
    ENSEMBLE NPT_F
    STEPS 200 #Number of steps to run
    TIMESTEP 1.0 #Step size in fs. Decrease it properly for high temperature simulation
    TEMPERATURE 298.15 #Initial and maintained temperature (K)
#   COMVEL_TOL 0 #Uncomment this can remove translation motion of center-of-mass every step
    &THERMOSTAT
      TYPE CSVR
      &CSVR
        TIMECON 10 #Time constant in fs. Smaller/larger results in stronger/weaker temperature coupling
      &END CSVR
    &END THERMOSTAT
    &BAROSTAT
      PRESSURE 98920 #Initial and maintained pressure (bar)
      TIMECON 100 #Barostat time constant (fs)
      VIRIAL XYZ #Relax the cell along which cartesian axes
    &END BAROSTAT
    &PRINT
      &PROGRAM_RUN_INFO
        &EACH
          MD     1 #Output frequency of MD information, 0 means never
        &END EACH
      &END PROGRAM_RUN_INFO
    &END PRINT
  &END MD
  &PRINT
    &TRAJECTORY
      &EACH
        MD   1 #Output frequency of coordinates, 0 means never
      &END EACH
      FORMAT xyz
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD     0 #Output frequency of velocities, 0 means never
      &END EACH
    &END VELOCITIES
    &FORCES
      &EACH
        MD     1 #Output frequency of forces, 0 means never
      &END EACH
    &END FORCES
    &RESTART
      BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
      &EACH
        MD  100 #Frequency of updating last restart file, 0 means never
      &END EACH
    &END RESTART
    &RESTART_HISTORY OFF 
    &END RESTART_HISTORY
  &END PRINT
&END MOTION