nm_pbed3_bench.inp

@SET WRKDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014/NM_PBED3
@SET INPDIR /scratch/daint/mmi/BENCH_ELPACHO_Oct2014
@SET PROJECT  nm_pbed3_el_chd
@SET RESFILE  nm_pbed3_p
@SET XYZ ${INPDIR}/nm_pbed3_opt.xyz

@SET RUN  ENERGY_FORCE
@SET TIME  40000

@SET RESTART 0
@SET HESSIAN 0
@SET PROPERTIES 0
@SET GUESS ATOMIC

@SET LSD  0
@SET VV10  0
@SET D3  1

@SET MAXSCF  10
@SET EPSSCF 1.E-7
@SET FORCE  1.E-4
@SET RELCUTOFF 50
@SET CUTOFF 500
@SET NG 5
@SET ADDED  700

@SET WANNIER 0
@SET STM  0
@SET CUBE  0
@SET PDOS  0


&GLOBAL
  PROJECT ${PROJECT}
  PRINT_LEVEL  LOW
  RUN_TYPE ${RUN}
  FLUSH_SHOULD_FLUSH T
  PREFERRED_DIAG_LIBRARY  ELPA
  WALLTIME  ${TIME}
&END GLOBAL
&MOTION


 &GEO_OPT
    TYPE MINIMIZATION
    OPTIMIZER BFGS
    MAX_ITER 300
    MAX_FORCE ${FORCE}
    RMS_FORCE ${FORCE}
    &BFGS
#     TRUST_RADIUS 0.05
@if ${HESSIAN} == 1
      RESTART_HESSIAN
      RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@endif
    &END
 &END GEO_OPT

  &PRINT
    &TRAJECTORY
      &EACH
        MD 1
      &END
    &END
    &RESTART
      &EACH
         MD 1
      &END
      ADD_LAST NUMERIC
    &END
    &RESTART_HISTORY OFF
    &END
  &END

  &CONSTRAINT
     &FIXED_ATOMS
LIST 5 6 7 8 13 14 15 16 21 22 23 24 29 30 31 32 37 38 39 40 45 46 47 48 53 54 55 56 61 62 63
LIST 64 69 70 71 72 77 78 79 80 85 86 87 88 93 94 95 96 101 102 103 104 109 110 111 112 117 118 119 120 125
LIST 126 127 128 133 134 135 136 141 142 143 144 149 150 151 152 157 158 159 160 165 166 167 168 173
LIST 174 175 176 181 182 183 184 189 190 191 192 197 198 199 200 205 206 207 208 213 214 215 216 221 222 223
LIST 224 229 230 231 232 237 238 239 240 245 246 247 248 253 254 255 256 261 262 263 264 269
LIST 270 271 272 277 278 279 280 285 286 287 288
     &END FIXED_ATOMS

   &END CONSTRAINT

&END MOTION

&FORCE_EVAL
  METHOD QS
  &PRINT
    &FORCES OFF
      &EACH
        QS_SCF 0
      &END
      FILENAME =${PROJECT}.forces
      ADD_LAST NUMERIC
    &END

    &DISTRIBUTION
    &END
  &END
  &DFT
    BASIS_SET_FILE_NAME   BASIS_MOLOPT
    POTENTIAL_FILE_NAME   GTH_POTENTIALS
    RESTART_FILE_NAME  ${WRKDIR}/${RESFILE}-RESTART.wfn
    &MGRID
      NGRIDS ${NG}
      CUTOFF ${CUTOFF}
      REL_CUTOFF ${RELCUTOFF}
    &END MGRID
    &QS
      METHOD GPW
      EXTRAPOLATION  PS
      EXTRAPOLATION_ORDER  4
    &END QS
    &SCF
      SCF_GUESS  ${GUESS}
      EPS_SCF ${EPSSCF}
      MAX_SCF ${MAXSCF}
      ADDED_MOS  ${ADDED}
      CHOLESKY INVERSE_DBCSR
      &SMEAR  ON
        METHOD FERMI_DIRAC
        ELECTRONIC_TEMPERATURE [K] 300
      &END SMEAR
      &DIAGONALIZATION
         ALGORITHM STANDARD
         EPS_ADAPT 0.01
      &END DIAGONALIZATION
      &MIXING
          METHOD BROYDEN_MIXING
          ALPHA   0.2
          BETA    1.5
          NBROYDEN  8
      &END
      &PRINT
        &RESTART
          &EACH
              QS_SCF 50
          &END
          ADD_LAST NUMERIC
        &END
      &END
    &END SCF
    &XC
      &XC_FUNCTIONAL
        &PBE
        &END
      &END XC_FUNCTIONAL
      &XC_GRID
        XC_SMOOTH_RHO NN50
        XC_DERIV NN50_SMOOTH
      &END
      &VDW_POTENTIAL
@if ${VV10} == 1
       POTENTIAL_TYPE NON_LOCAL
        &NON_LOCAL
          TYPE RVV10
          VERBOSE_OUTPUT
          KERNEL_FILE_NAME rVV10_kernel_table.dat
        &END NON_LOCAL
@endif
@if ${D3} == 1
       POTENTIAL_TYPE PAIR_POTENTIAL
       &PAIR_POTENTIAL
          TYPE DFTD3
          CALCULATE_C9_TERM .TRUE.
          REFERENCE_C9_TERM .TRUE.
          PARAMETER_FILE_NAME dftd3.dat
!          VERBOSE_OUTPUT .TRUE.
          REFERENCE_FUNCTIONAL PBE
          R_CUTOFF [angstrom] 16.
          EPS_CN 1.0E-6
       &END
@endif
      &END VDW_POTENTIAL
    &END XC

@if ${WANNIER} == 1
    &LOCALIZE
     METHOD JACOBI
     EPS_LOCALIZATION 1.0E-4
     OUT_ITER_EACH 10
     MAX_ITER 6000
     EPS_OCCUPATION  1.E-4
     &PRINT
       &WANNIER_CENTERS
          IONS+CENTERS
       &END
       &WANNIER_SPREADS
       &END
       &LOC_RESTART
       &END
     &END
    &END
@endif

    &PRINT
@if  ${CUBE} == 1
       &MULLIKEN
          FILENAME =${PROJECT}.mulliken
       &END
       &tot_density_cube
         &EACH
          QS_SCF 0
         &END
         ADD_LAST NUMERIC
       &END
       &V_HARTREE_CUBE
         FILENAME =${PROJECT}_espot.cube
       &END
     &ELF_CUBE
        &EACH
         QS_SCF 0
        &END
        ADD_LAST NUMERIC
      &END
@endif
@if ${STM} == 1
      &STM
        TH_TORB S
        BIAS [eV] -2.0 -1.0 1.0 2.0
      &END
@endif

@if ${PDOS} ==1
      &PDOS
        NLUMO 2500
        COMPONENTS
# Rh pore, under N pore, 74 atoms
        &LDOS
           LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
   LIST  106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
   LIST   210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
    LIST  26 74 18 10 89 218 115 139 209 123 131
           COMPONENTS
        &END

# Rh wire, under B wire, 40 atoms
        &LDOS
    LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
    LIST    172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
     LIST  275 282 283 284
           COMPONENTS
        &END
      &END PDOS
@endif

   &END PRINT


  &END DFT
  &SUBSYS
    &CELL
 A    32.25281      0.00000      0.00000
 B    16.12643     27.93182      0.00000
 C     0.00000      0.00000      30.0
    &END CELL

    &TOPOLOGY
      COORD_FILE_NAME ${XYZ}
      COORDINATE XYZ
      CONNECTIVITY OFF
    &END TOPOLOGY
    &KIND Rh
      BASIS_SET SZVP-MOLOPT-SR-GTH-q9
      POTENTIAL GTH-PBE-q9
    &END KIND

    &KIND B
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q3
    &END
    &KIND N
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q5
    &END

    &KIND Ar
      BASIS_SET DZVP-MOLOPT-SR-GTH
      POTENTIAL GTH-PBE-q8
    &END KIND
  &END SUBSYS
&END FORCE_EVAL

@if ${RESTART} == 1
&EXT_RESTART
   RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
   RESTART_COUNTERS T
   RESTART_POS T
   RESTART_BAND T
&END
@endif