[CP2K:4163] Input file
hut... at pci.uzh.ch
hut... at pci.uzh.ch
Wed Nov 7 17:02:04 UTC 2012
Hi
seems to be another problem related to the BLYP functional.
Use the density/gradient smoothing keywords to improve
convergence. See some examples in the regtests and some
discussions in this group.
I would also use a less strict SCF convergence criteria
(maybe 10^-6). That should be good enough to get the BSSE
correction.
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 09:48AM
Subject: Re: [CP2K:4163] Input file
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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[attachment "final_coor.xyz" removed by Jürg Hutter/at/UZH]
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