! ts_freq_check.inp - verify the H/Cu(111) transition state of chapter 13
! Chapter 14, step 5.  Target versions: CP2K 2023.1 ... 2026.2
!
! Uses the SAME FORCE_EVAL as the NEB/Dimer runs (included from the chapter-13
! example directory; paths are relative to the directory you run CP2K in).
! Copy the Dimer result first:
!   cp ../13-neb-dimer-h-cu111/ts_dimer.xyz .
!   mpirun -np 64 cp2k.psmp -i ts_freq_check.inp -o ts_freq_check.out
!
! Mobile atoms: top Cu layer (19-27) + H (28) = 10 atoms -> 30 coordinates,
! 60 displaced force evaluations.  Faster check (H only, 3 modes):
!   mpirun -np 48 cp2k.psmp -E NFIX=27 -E NPROC_REP=8 -i ts_freq_check.inp -o ts_freq_check_H.out
! A true first-order saddle point has exactly ONE negative (imaginary) frequency.

@SET COORD ${COORD-ts_dimer.xyz}
@SET EPS_SCF 1.0E-8

&GLOBAL
  PROJECT ts_freq
  RUN_TYPE VIBRATIONAL_ANALYSIS
  PRINT_LEVEL MEDIUM
&END GLOBAL

@INCLUDE '../13-neb-dimer-h-cu111/cu111_h_force_eval.inc'

&VIBRATIONAL_ANALYSIS
  DX 0.01
  NPROC_REP ${NPROC_REP-8}
  &PRINT
    &MOLDEN_VIB ON
    &END MOLDEN_VIB
  &END PRINT
&END VIBRATIONAL_ANALYSIS

&MOTION
  &CONSTRAINT
    &FIXED_ATOMS
      ! default: bottom + middle Cu layers fixed (1-18)
      LIST 1..${NFIX-18}
    &END FIXED_ATOMS
  &END CONSTRAINT
&END MOTION