[CP2K:4162] Input file
Bonakala Satyanarayana
satyanaray... at gmail.com
Wed Nov 7 08:36:58 UTC 2012
Hi,
Please find the enclosed coordinates file. As you mentioned, i could
get the convergence on both fragments without ghost atoms.
Thanks,
Satya
On Wed, Nov 7, 2012 at 1:55 PM, <hut... at pci.uzh.ch> wrote:
> Hi
>
> so from your partial output I can see that there is a problem
> with the convergence of both fragments.
> Try to optimize the fragments in independent runs (first without
> the ghosts). I would concentrate on the small fragment first.
> If you want you can send us the coordiantes.
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Physical Chemistry Institute FAX : ++41 44 635 6838
> University of Zurich E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Bonakala Satyanarayana
> Sent by: cp... at googlegroups.com
> Date: 11/07/2012 05:12AM
> Subject: Re: [CP2K:4158] Input file
>
> Dear Hutter,
> I tried with input contains ur instructions but I still not
> getting energy convergence for 2nd fragment. I enclosed output file. In
> put I changed like this:
> &FORCE_EVAL
> METHOD Quickstep
> &BSSE
> &FRAGMENT
> LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
> 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49
> 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74
> 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99
> 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118
> 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137
> 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156
> 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175
> 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194
> 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213
> 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232
> 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251
> 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270
> 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289
> 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308
> 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327
> 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346
> 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365
> 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384
> 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403
> 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422
> 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441
> 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456
> &END FRAGMENT
> &FRAGMENT
> LIST 457 458 459
> &END FRAGMENT
> &CONFIGURATION
> GLB_CONF 1 1
> SUB_CONF 1 1
> CHARGE 0
> MULTIPLICITY 1
> &END
>
> &CONFIGURATION
> GLB_CONF 1 0
> SUB_CONF 1 0
> CHARGE 0
> MULTIPLICITY 1
> &END
>
> &CONFIGURATION
> GLB_CONF 0 1
> SUB_CONF 0 1
> CHARGE 0
> MULTIPLICITY 1
> &END
> &CONFIGURATION
> GLB_CONF 1 1
> SUB_CONF 1 0
> CHARGE 0
> MULTIPLICITY 1
> &END
> &CONFIGURATION
> GLB_CONF 1 1
> SUB_CONF 0 1
> CHARGE 0
> MULTIPLICITY 1
> &END
> &END BSSE
>
> &DFT
> BASIS_SET_FILE_NAME /home/satya/basis/BASIS_MOLOPT
> POTENTIAL_FILE_NAME /home/satya/basis/POTENTIAL
> CHARGE = 0
> &MGRID
> CUTOFF 360
> NGRIDS 5
> REL_CUTOFF 40
> &END MGRID
> &QS
> METHOD GPW
> EPS_DEFAULT 1.0E-12
> &END QS
> &SCF
> SCF_GUESS ATOMIC
> EPS_SCF 1.0E-7
> MAX_SCF 20
> &OT
> MINIMIZER CG
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 0.001
> LINESEARCH 3PNT
> &END OT
> &OUTER_SCF
> EPS_SCF 1E-7
> MAX_SCF 500
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL BLYP
> &END XC_FUNCTIONAL
> &vdW_POTENTIAL
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3
> REFERENCE_FUNCTIONAL BLYP
> PARAMETER_FILE_NAME dftd3.dat
> &END PAIR_POTENTIAL
> &END vdW_POTENTIAL
> &END XC
> &END DFT
>
> &SUBSYS
> &CELL
> ABC 30.41 30.41 13.1
> ALPHA_BETA_GAMMA 90.0 90. 120.0
> &END CELL
>
> &COORD
> @INCLUDE final_coor.xyz
> &END COORD
>
> &KIND H_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
> &KIND C_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
> &KIND N_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
> &KIND O_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
>
> &KIND H
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q1
> &END KIND
> &KIND C
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q4
> &END KIND
> &KIND N
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q5
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q6
> &END KIND
> &END SUBSYS
>
> &END FORCE_EVAL
>
> &GLOBAL
> PROJECT cof3_co2
> RUN_TYPE BSSE
> PRINT_LEVEL MEDIUM
> &END GLOBAL
>
>
> On Tue, Nov 6, 2012 at 7:05 PM, <hut... at pci.uzh.ch> wrote:
> Hi
>
> without seeing the output (and the type of non-convergence)
> we will have to guess.
>
> From your input my guess is a problem of accuracy. You require
> a tight SCF convergence but give a loose integral criteria.
>
> I would try (any of these):
>
> EPS_DEFAULT 1.0E-12
> CUTOFF 360
> LINESEARCH 3PNT
> MAX_SCF 20 (for the inner loop)
>
> regards
>
> Juerg
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491
> Physical Chemistry Institute FAX : ++41 44 635 6838
> University of Zurich E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: satya
> Sent by: cp... at googlegroups.com
> Date: 11/06/2012 09:34AM
> Subject: [CP2K:4156] Input file
>
>
> Sorry I forgot to attach input files.
>
> &FORCE_EVAL
> METHOD Quickstep
> &BSSE
> &FRAGMENT
> LIST 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24
> 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49
> 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74
> 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99
> 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118
> 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137
> 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156
> 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175
> 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194
> 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213
> 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232
> 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251
> 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270
> 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289
> 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308
> 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327
> 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346
> 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365
> 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384
> 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403
> 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422
> 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441
> 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456
> &END FRAGMENT
> &FRAGMENT
> LIST 457 458 459
> &END FRAGMENT
> &CONFIGURATION
> GLB_CONF 1 1
> SUB_CONF 1 1
> CHARGE 0
> MULTIPLICITY 1
> &END
>
> &CONFIGURATION
> GLB_CONF 1 0
> SUB_CONF 1 0
> CHARGE 0
> MULTIPLICITY 1
> &END
>
> &CONFIGURATION
> GLB_CONF 0 1
> SUB_CONF 0 1
> CHARGE 0
> MULTIPLICITY 1
> &END
> &CONFIGURATION
> GLB_CONF 1 1
> SUB_CONF 1 0
> CHARGE 0
> MULTIPLICITY 1
> &END
> &CONFIGURATION
> GLB_CONF 1 1
> SUB_CONF 0 1
> CHARGE 0
> MULTIPLICITY 1
> &END
> &END BSSE
>
> &DFT
> BASIS_SET_FILE_NAME /home/satya/basis/BASIS_MOLOPT
> POTENTIAL_FILE_NAME /home/satya/basis/POTENTIAL
> CHARGE = 0
> &MGRID
> CUTOFF 280
> NGRIDS 5
> REL_CUTOFF 40
> &END MGRID
> &QS
> METHOD GPW
> EPS_DEFAULT 1.0E-10
> &END QS
> &SCF
> # SCF_GUESS RESTART
> EPS_SCF 1.0E-7
> MAX_SCF 500
> &OT
> MINIMIZER CG
> PRECONDITIONER FULL_ALL
> ENERGY_GAP 0.001
> &END OT
> &OUTER_SCF
> EPS_SCF 1E-7
> MAX_SCF 500
> &END OUTER_SCF
> &END SCF
> &XC
> &XC_FUNCTIONAL BLYP
> &END XC_FUNCTIONAL
> &vdW_POTENTIAL
> DISPERSION_FUNCTIONAL PAIR_POTENTIAL
> &PAIR_POTENTIAL
> TYPE DFTD3
> REFERENCE_FUNCTIONAL BLYP
> PARAMETER_FILE_NAME dftd3.dat
> &END PAIR_POTENTIAL
> &END vdW_POTENTIAL
> &END XC
> &END DFT
>
> &SUBSYS
> &CELL
> ABC 30.41 30.41 13.1
> ALPHA_BETA_GAMMA 90.0 90. 120.0
> &END CELL
>
> &COORD
> @INCLUDE final_coor.xyz
> &END COORD
>
> &KIND H_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
> &KIND C_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
> &KIND N_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
> &KIND O_ghost
> BASIS_SET DZVP-MOLOPT-SR-GTH
> GHOST
> &END KIND
>
> &KIND H
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q1
> &END KIND
> &KIND C
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q4
> &END KIND
> &KIND N
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q5
> &END KIND
> &KIND O
> BASIS_SET DZVP-MOLOPT-SR-GTH
> POTENTIAL GTH-BLYP-q6
> &END KIND
> &END SUBSYS
>
> &END FORCE_EVAL
>
> &GLOBAL
> PROJECT cof3_co2
> RUN_TYPE BSSE
> PRINT_LEVEL MEDIUM
> &END GLOBAL
>
>
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> --
> Thank you...
>
> B.Satyanarayana
> Molecular modeling lab
> JNCASR
> Bangalore
>
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>
> [attachment "file" removed by Jürg Hutter/at/UZH]
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Thank you...
B.Satyanarayana
Molecular modeling lab
JNCASR
Bangalore
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