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nm_pbed3_bench.inp
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@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
PREFERRED_DIAG_LIBRARY ELPA
PRINT_LEVEL LOW
PROJECT ${PROJECT}
RUN_TYPE ${RUN}
WALLTIME ${TIME}
&END GLOBAL
&MOTION
&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
&GEO_OPT
MAX_FORCE ${FORCE}
MAX_ITER 300
OPTIMIZER BFGS
RMS_FORCE ${FORCE}
TYPE MINIMIZATION
&BFGS
# TRUST_RADIUS 0.05
@IF ${HESSIAN} == 1
RESTART_HESSIAN
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-BFGS.Hessian
@ENDIF
&END BFGS
&END GEO_OPT
&PRINT
&RESTART
ADD_LAST NUMERIC
&EACH
MD 1
&END EACH
&END RESTART
&RESTART_HISTORY OFF
&END RESTART_HISTORY
&TRAJECTORY
&EACH
MD 1
&END EACH
&END TRAJECTORY
&END PRINT
&END MOTION
&FORCE_EVAL
METHOD QS
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT
POTENTIAL_FILE_NAME GTH_POTENTIALS
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-RESTART.wfn
&MGRID
CUTOFF ${CUTOFF}
NGRIDS ${NG}
REL_CUTOFF ${RELCUTOFF}
&END MGRID
&QS
EXTRAPOLATION PS
EXTRAPOLATION_ORDER 4
METHOD GPW
&END QS
&SCF
ADDED_MOS ${ADDED}
CHOLESKY INVERSE_DBCSR
EPS_SCF ${EPSSCF}
MAX_SCF ${MAXSCF}
SCF_GUESS ${GUESS}
&DIAGONALIZATION
ALGORITHM STANDARD
EPS_ADAPT 0.01
&END DIAGONALIZATION
&MIXING
ALPHA 0.2
BETA 1.5
METHOD BROYDEN_MIXING
NBROYDEN 8
&END MIXING
&PRINT
&RESTART
ADD_LAST NUMERIC
&EACH
QS_SCF 50
&END EACH
&END RESTART
&END PRINT
&SMEAR ON
ELECTRONIC_TEMPERATURE [K] 300
METHOD FERMI_DIRAC
&END SMEAR
&END SCF
&XC
&VDW_POTENTIAL
@IF ${VV10} == 1
POTENTIAL_TYPE NON_LOCAL
&NON_LOCAL
KERNEL_FILE_NAME rVV10_kernel_table.dat
TYPE RVV10
VERBOSE_OUTPUT
&END NON_LOCAL
@ENDIF
@IF ${D3} == 1
POTENTIAL_TYPE PAIR_POTENTIAL
&PAIR_POTENTIAL
CALCULATE_C9_TERM .TRUE.
EPS_CN 1.0E-6
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_C9_TERM .TRUE.
! VERBOSE_OUTPUT .TRUE.
REFERENCE_FUNCTIONAL PBE
R_CUTOFF [angstrom] 16.
TYPE DFTD3
&END PAIR_POTENTIAL
@ENDIF
&END VDW_POTENTIAL
&XC_FUNCTIONAL
&PBE
&END PBE
&END XC_FUNCTIONAL
&XC_GRID
XC_DERIV NN50_SMOOTH
XC_SMOOTH_RHO NN50
&END XC_GRID
&END XC
@IF ${WANNIER} == 1
&LOCALIZE
EPS_LOCALIZATION 1.0E-4
EPS_OCCUPATION 1.E-4
MAX_ITER 6000
METHOD JACOBI
OUT_ITER_EACH 10
&PRINT
&LOC_RESTART
&END LOC_RESTART
&WANNIER_CENTERS
IONS+CENTERS
&END WANNIER_CENTERS
&WANNIER_SPREADS
&END WANNIER_SPREADS
&END PRINT
&END LOCALIZE
@ENDIF
&PRINT
@IF ${CUBE} == 1
&MULLIKEN
FILENAME =${PROJECT}.mulliken
&END MULLIKEN
&TOT_DENSITY_CUBE
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END EACH
&END TOT_DENSITY_CUBE
&V_HARTREE_CUBE
FILENAME =${PROJECT}_espot.cube
&END V_HARTREE_CUBE
&ELF_CUBE
ADD_LAST NUMERIC
&EACH
QS_SCF 0
&END EACH
&END ELF_CUBE
@ENDIF
@IF ${STM} == 1
&STM
BIAS [eV] -2.0 -1.0 1.0 2.0
TH_TORB S
&END STM
@ENDIF
@IF ${PDOS} ==1
&PDOS
COMPONENTS
NLUMO 2500
# Rh pore, under N pore, 74 atoms
&LDOS
COMPONENTS
LIST 252 107 268 100 41 266 34 179 163 249 146 154 242 281 185 194 273 233 202
LIST 106 225 98 43 35 178 265 250 161 260 4 27 177 162 137 114 59 58 60 20 83 11
LIST 210 217 66 91 50 75 82 81 19 121 130 12 171 257 122 258 129 2 52 67 169 170
LIST 26 74 18 10 89 218 115 139 209 123 131
&END LDOS
# Rh wire, under B wire, 40 atoms
&LDOS
COMPONENTS
LIST 1 9 17 25 36 44 49 57 65 76 84 92 97 105 116 124 132 140 145 147 148 156 164
LIST 172 180 188 193 195 196 203 204 227 228 234 235 236 243 251 259 267
LIST 275 282 283 284
&END LDOS
&END PDOS
@ENDIF
&END PRINT
&END DFT
&PRINT
&DISTRIBUTION
&END DISTRIBUTION
&FORCES OFF
ADD_LAST NUMERIC
FILENAME =${PROJECT}.forces
&EACH
QS_SCF 0
&END EACH
&END FORCES
&END PRINT
&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
&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
&KIND N
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q5
&END KIND
&KIND Ar
BASIS_SET DZVP-MOLOPT-SR-GTH
POTENTIAL GTH-PBE-q8
&END KIND
&TOPOLOGY
CONNECTIVITY OFF
COORDINATE XYZ
COORD_FILE_NAME ${XYZ}
&END TOPOLOGY
&END SUBSYS
&END FORCE_EVAL
@IF ${RESTART} == 1
&EXT_RESTART
RESTART_BAND T
RESTART_COUNTERS T
RESTART_FILE_NAME ${WRKDIR}/${RESFILE}-1.restart
RESTART_POS T
&END EXT_RESTART
@ENDIF