&GLOBAL
  PROJECT caffeine
  RUN_TYPE ENERGY
&END GLOBAL

&FORCE_EVAL
  &DFT
    ! Output all occupied molecular orbitals as cube-files
    &PRINT
      &MO_CUBES
         NHOMO -1
      &END MO_CUBES
    &END PRINT
    
    ! Calculate the maximally localized Wannier functions
    &LOCALIZE
      METHOD CRAZY
      EPS_LOCALIZATION 1.0E-8
      &PRINT
        ! Output the Wannier functions as cube-files
        &WANNIER_CUBES
        &END
        ! Output the centers of all Wannier functions as xyz-file
        &WANNIER_CENTERS
           IONS+CENTERS .TRUE.
        &END
      &END
    &END      
    
    ! exchange correlation functional
    &XC
      &XC_FUNCTIONAL PBE
      &END XC_FUNCTIONAL
    &END XC

    ! Poisson solver required for non-periodic calculation
    &POISSON
      PERIODIC NONE
      PSOLVER  WAVELET
    &END POISSON

! ============ SCF fine tuning ============
    &MGRID
      CUTOFF     400
    &END MGRID
    &QS
      EPS_DEFAULT 1.0E-10
    &END QS
    &SCF
      SCF_GUESS ATOMIC
      EPS_SCF 1.0E-7
      MAX_SCF 30
      &OT
        MINIMIZER CG
        PRECONDITIONER FULL_SINGLE_INVERSE
      &END
      &OUTER_SCF
        EPS_SCF  1.0E-7
        MAX_SCF  4
      &END
    &END SCF
! ============ End of SCF fine tuning ============

  &END DFT

&SUBSYS
    &CELL
      ABC 15.0  15.0  15.0
      PERIODIC NONE
    &END CELL
    &TOPOLOGY
      &CENTER_COORDINATES
      &END
    &END TOPOLOGY

    &COORD
       H     4.4169009427        5.7654974925        7.9758408247
       N     8.6708423642        5.8343946244        6.6347213084
       C     7.7544572660        7.7275482372        7.8213939469
       N     6.3919654318        5.8642629272        7.3568679126
       C     6.4494839543        7.1525402940        7.9597387862
       C     7.4402138371        5.1755331540        6.7117923744
       C     8.8064058483        7.0850033638        7.1845597858
       N     8.2778986769        8.9446280562        8.2382523594
       O     7.2643506988        4.0529962930        6.2454118622
       C     5.1156137682        5.1424213782        7.4120564649
       O     5.4684099858        7.6593220497        8.5167253955
       H    10.2341485900        9.7932463989        8.0304114260
       C     9.7967248636        5.1907999513        5.9591641231
       H     5.2562171072        4.1726515030        7.9014364748
       H     4.7402775185        4.9652043967        6.3976240445
       H    10.6401430351        5.0886560185        6.6519804958
       H    10.1151718438        5.7973815083        5.1027558576
       H     9.4549428018        4.2086990850        5.6240133244
       C     7.5708564616        9.9966158796        8.9691451507
       C     9.5777006425        8.9511038401        7.8331053451
       N     9.9406928680        7.8388520756        7.1872221397
       H     7.5517578349       10.9193467788        8.3771079019
       H     8.0665429481       10.1847691445        9.9288020634
       H     6.5474923450        9.6514720878        9.1444003294
    &END COORD

    &KIND H
      BASIS_SET         TZV2P-GTH
      POTENTIAL         GTH-PBE-q1
    &END KIND
    &KIND C
      BASIS_SET          TZV2P-GTH
      POTENTIAL          GTH-PBE-q4
    &END KIND
    &KIND N
      BASIS_SET          TZV2P-GTH
      POTENTIAL          GTH-PBE-q5
    &END KIND
    &KIND O
      BASIS_SET          TZV2P-GTH
      POTENTIAL          GTH-PBE-q6
    &END KIND
  &END SUBSYS
&END FORCE_EVAL