[CPMD-list] complex hydrocarbon WF optimization
Alessandro Curioni
cur at zurich.ibm.com
Tue Oct 30 13:39:27 CET 2007
Amit,
without discussing details of your system - I find some setups of your
input quite strange -
you are using vdb pseudo with a cutoff of 60 Ry - if you can afford
this cutoff you can use
norm conserving pseudos where you can take advantages of most of the CPMD
features,
having a faster time to solution-
If you want to go on with VDB pseudos -
I got your test converging with cutoff 35 , dual 5 and pcg minimize -
Best Regards,
Alessandro
Amit Raj Sharma <Amit.Raj.Sharma at ipp.mpg.de>
Sent by: cpmd-list-bounces at cpmd.org
10/30/2007 08:37 AM
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Subject
[CPMD-list] complex hydrocarbon WF optimization
Hi all,
I have a 300 atom system of hydrocarbons running on 16 nodes. I am
having problems with WF optimization using CPMD. The initial geometry
guess comes from classical MD runs. The problems is that the DIIS
resets frequently. I tried setting a higher reset value using NO_RESET,
still does not help.
I also reduced the system size to 200 and then 100 atoms. Still I
cannot optimize the WF. Please suggest.
I am attaching the input file.
thanks in advance
amit
--
Max-Planck-Institut für Plasmaphysik
Teilinstitut Greifswald
Wendelsteinstraße 1
D-17491 Greifswald
Germany
URL: www.ipp.mpg.de
Phone(O): 0049-3834-864736
Phone(H): 0049-3834-862644
&CPMD
OPTIMIZE WAVEFUNCTION
MEMORY BIG
CONVERGENCE
1.0e-5 1.0e-4
SPLINE POINTS
2001
&END
&DFT
NEWCODE
EXCHANGE CORRELATION TABLE NO
FUNCTIONAL BLYP
GC-CUTOFF
5.0e-6
&END
&END
&SYSTEM
SURFACE
SYMMETRY
0
CELL
26.2432 1.0212 1.9784 0.00 0.00 0.00
CHARGE
0
CUTOFF
60
&END
&ATOMS
*H_VDB_BLYP.psp FORMATTED
LMAX=S
110
9.155820 15.320276 20.909341 1
1.031018 3.325784 19.203763 2
10.644494 20.384138 18.937880 3
16.928385 24.256470 18.421845 4
6.981436 0.334618 18.367070 5
2.385799 24.306236 17.937327 6
24.371545 6.056969 17.429807 7
13.470025 17.705319 17.237339 8
22.366115 18.099754 17.215740 9
21.198317 14.312403 16.993781 10
3.816633 5.050355 16.489844 11
19.401968 3.301182 16.428371 12
4.112106 8.337950 15.850707 13
16.960795 25.799153 15.544793 14
8.181225 8.960795 15.311724 15
11.676640 7.891444 15.159753 16
1.307254 15.418684 15.126628 17
4.298328 21.516013 15.062144 18
0.571447 8.664447 14.955344 19
14.975284 5.688584 14.336092 20
18.801181 16.829674 14.251722 21
24.557531 15.501869 13.883037 22
24.486490 24.535157 13.772654 23
9.764532 5.774529 13.582990 24
12.659502 11.520008 13.518194 25
6.158448 13.213358 13.489274 26
24.175114 8.450239 13.356151 27
11.596179 1.941700 13.203973 28
17.649602 22.529594 12.881029 29
3.072453 8.900309 12.856471 30
11.033760 17.452654 12.816233 31
16.488207 26.380245 12.363437 32
19.549612 12.318792 12.235454 33
6.973012 18.401060 12.188622 34
8.541649 15.682766 11.954151 35
8.348184 3.493602 11.861681 36
26.232453 21.203585 11.759242 37
16.450522 15.724814 11.633024 38
0.930139 18.197491 11.562361 39
24.025108 12.537449 11.517139 40
4.041223 14.259233 11.481210 41
24.848489 6.108584 11.242221 42
0.919091 1.490853 11.219376 43
2.005928 4.573405 11.192949 44
4.994115 2.119997 10.921147 45
12.493881 13.542455 10.871304 46
5.205898 11.375800 10.422765 47
19.292507 24.516210 10.199561 48
6.267069 25.398126 10.141773 49
5.198759 19.927904 9.915142 50
2.218525 21.636985 9.606736 51
3.064607 24.645839 9.582230 52
21.014379 0.202765 9.272214 53
18.672826 19.555848 9.253731 54
17.095948 0.490162 9.160742 55
3.525254 7.623343 8.979800 56
20.369267 12.898223 8.937226 57
11.792557 26.372929 8.844756 58
2.495601 14.012490 8.654936 59
18.078679 8.043745 8.513972 60
16.765677 1.399494 8.244039 61
6.617495 0.619496 7.824992 62
16.750587 24.137507 7.700539 63
6.022771 4.256689 7.543013 64
18.716888 3.917837 7.347742 65
1.800969 2.717437 7.300494 66
10.911151 17.198006 7.012805 67
4.150631 16.526626 6.889390 68
11.837616 3.028980 6.724648 69
25.235840 10.282571 6.586956 70
24.849198 2.934593 6.542045 71
18.916573 17.925664 6.541993 72
9.497402 25.626940 6.477923 73
19.018213 26.340502 6.342775 74
18.786065 11.768359 6.059083 75
21.765329 2.125196 6.033071 76
22.250645 13.561938 5.403435 77
17.462487 6.293340 5.224467 78
18.931374 20.957968 5.117823 79
4.536800 5.020688 4.845761 80
6.062687 0.077799 4.809417 81
12.381534 0.150264 4.535538 82
4.013562 9.963014 4.498467 83
22.735463 19.239159 4.450752 84
6.830170 22.152660 3.804190 85
0.485001 6.058201 3.595212 86
6.534514 18.948117 3.591058 87
10.564163 14.773996 3.551443 88
21.526752 10.078439 3.549470 89
0.528119 21.679570 3.398331 90
10.208646 6.705247 3.231251 91
25.709924 18.486121 3.068586 92
15.350615 16.848434 2.572644 93
16.430026 21.476993 2.531004 94
15.929856 10.376262 2.424464 95
13.208380 2.838115 2.410238 96
24.058017 26.724672 2.297831 97
23.010544 2.928563 2.242899 98
9.252579 23.468271 2.205984 99
24.067727 16.001036 1.723126 100
19.466710 8.712445 1.699814 101
4.883001 5.757271 1.636939 102
2.979106 16.736198 1.501012 103
8.489425 11.230199 1.500285 104
20.929718 26.029441 1.298056 105
1.434219 4.458596 1.144528 106
7.973510 20.761903 1.137207 107
7.841900 2.557605 1.007978 108
5.383827 11.795158 0.798013 109
12.037616 24.278955 0.643187 110
*C_VDB_BLYP.psp FORMATTED
LMAX=P
190
10.265437 16.100301 19.449346 111
12.616909 14.678296 19.313055 112
14.463462 13.099862 18.383061 113
9.923776 18.562446 18.360060 114
0.753522 2.986503 17.248709 115
1.791731 11.774040 16.696331 116
17.759613 24.190222 16.554796 117
4.327877 11.675284 16.513208 118
1.561998 25.241939 16.338912 119
7.059300 0.369457 16.335745 120
15.218507 11.590089 16.248312 121
17.154575 9.653266 16.200545 122
8.577209 19.172026 16.167160 123
2.239441 1.009455 16.019811 124
25.244447 4.871174 15.843542 125
19.612543 22.330582 15.655331 126
23.089484 19.074155 15.581709 127
6.237965 17.942629 15.514005 128
10.992086 24.150290 15.294850 129
14.105321 17.671391 15.269824 130
25.866806 19.498658 15.260167 131
20.878990 13.554997 15.197915 132
3.642929 6.536357 15.141478 133
20.281589 4.426919 15.023982 134
4.808601 1.440524 15.000670 135
8.777025 25.812017 14.845792 136
19.342763 8.854026 14.780581 137
21.392806 10.822740 14.651092 138
0.094134 23.911427 14.451199 139
0.732659 6.698869 14.350578 140
22.926408 3.746240 14.281109 141
14.117918 15.215571 14.216416 142
9.496956 20.826356 14.185939 143
0.245820 11.961073 14.140561 144
21.460225 20.800548 14.122752 145
14.509519 20.059516 14.043418 146
23.983119 10.386124 14.030957 147
5.419124 11.289211 13.729716 148
12.175839 21.934620 13.564610 149
0.088177 14.914211 13.527383 150
14.348281 12.350282 13.518142 151
19.068731 6.320541 13.487613 152
0.918487 21.351384 13.465547 153
20.132055 15.439159 13.419493 154
7.652686 9.288017 13.416794 155
11.397281 7.050692 13.357189 156
3.742365 20.784951 13.244055 157
4.871218 2.984734 12.805174 158
13.710859 5.334107 12.796555 159
4.992199 18.086032 12.780823 160
5.041431 5.733955 12.758965 161
13.374263 2.386142 12.612862 162
16.658027 20.769434 12.526570 163
2.566667 10.950145 12.489655 164
8.906982 26.267902 12.183845 165
10.269294 9.334862 11.781828 166
23.128114 2.813566 11.662567 167
14.631708 0.337030 11.555248 168
0.714105 6.160173 11.542060 169
8.359180 21.439902 11.486142 170
21.614194 21.226873 11.485779 171
6.522363 7.538093 11.263664 172
10.012032 16.818687 11.195857 173
18.441255 11.079854 11.082930 174
1.107648 16.241239 10.993472 175
8.615813 1.771658 10.988384 176
17.868260 5.781738 10.977428 177
5.449435 21.612035 10.959776 178
15.702799 11.879925 10.952403 179
12.144216 22.880533 10.780184 180
4.063582 16.203452 10.750485 181
20.707569 15.848600 10.747111 182
25.582014 2.601690 10.537872 183
15.214439 6.176253 10.496752 184
9.416783 24.050034 10.487250 185
16.912298 19.567452 10.189851 186
16.264431 14.636489 9.929524 187
21.189001 2.165020 9.912909 188
1.385171 10.916699 9.822205 189
23.193932 16.859315 9.794428 190
25.102865 12.382629 9.778176 191
11.589959 14.897729 9.716703 192
20.977585 23.384550 9.711719 193
23.056837 19.603363 9.677244 194
9.315195 19.259017 9.669300 195
5.015240 24.031167 9.607255 196
9.521231 10.493804 9.548689 197
13.379722 25.278252 9.542511 198
1.621255 7.894821 9.376886 199
19.356488 3.988213 9.311466 200
19.305839 9.458274 9.146360 201
25.536876 15.116413 9.006331 202
11.932774 20.474211 8.964691 203
18.943918 14.406255 8.791486 204
14.639502 10.273995 8.726482 205
14.015779 16.086097 8.704987 206
14.437482 19.006245 8.684738 207
7.208860 8.961707 8.543411 208
14.069237 7.574166 8.462831 209
5.557347 11.596145 8.423839 210
8.295383 1.747538 8.326021 211
5.680638 16.319091 8.306915 212
9.786707 13.221049 8.194248 213
23.807341 10.547698 8.033399 214
26.223871 3.570141 7.871357 215
2.553940 20.695923 7.789323 216
2.785116 12.363789 7.784702 217
7.370361 18.659567 7.690622 218
7.000279 13.867827 7.678214 219
9.172379 24.032936 7.566637 220
24.006029 21.063638 7.531383 221
21.360789 9.666264 7.487874 222
22.485679 23.401782 7.373806 223
0.030652 6.519688 7.357503 224
14.923848 24.666180 7.001123 225
6.075047 23.430538 6.913066 226
5.273448 20.582963 6.582958 227
9.927896 2.806625 6.558555 228
0.201417 20.018540 6.528961 229
11.113539 22.060604 6.472575 230
12.792214 6.737085 6.230679 231
25.884100 15.362432 6.214688 232
14.651889 11.721781 6.199060 233
18.714421 13.698964 6.003217 234
11.628222 12.651775 5.993612 235
7.569731 7.914706 5.952543 236
15.227219 19.636139 5.916510 237
13.946969 14.864418 5.908047 238
9.494069 17.877399 5.796575 239
6.322915 5.155811 5.754000 240
13.892541 22.334548 5.485625 241
14.241576 0.237363 5.470672 242
22.391046 25.305266 5.418388 243
20.332789 0.700939 5.381992 244
1.726648 13.462619 5.326542 245
23.188001 15.287340 5.089526 246
18.091380 19.094227 5.053805 247
10.370173 7.950483 5.029870 248
17.984597 8.219710 4.928002 249
20.881666 8.642498 4.847163 250
15.703770 2.525821 4.835221 251
5.179786 25.083822 4.736832 252
25.413953 7.134333 4.695764 253
0.409342 17.779929 4.678370 254
6.780124 13.924133 4.556721 255
14.423678 5.168299 4.498726 256
8.645153 4.049074 4.467886 257
16.196618 10.076456 4.394055 258
10.413186 20.114589 4.393225 259
21.875550 17.433225 4.271005 260
14.464591 17.219178 4.241410 261
10.537894 10.725887 4.210985 262
22.648020 6.498409 4.130041 263
4.683998 19.492413 3.958030 264
18.376933 2.356314 3.902631 265
4.152678 14.501687 3.834668 266
8.795422 15.828983 3.828956 267
5.779837 9.192262 3.743496 268
18.025903 14.996432 3.594225 269
3.038993 17.232068 3.497913 270
7.726377 11.356719 3.364115 271
24.127483 24.984879 3.337065 272
0.571000 11.745660 3.215935 273
25.209806 9.637401 3.133797 274
12.620085 19.115426 2.835827 275
8.598020 21.713605 2.767085 276
19.457183 17.418833 2.747304 277
14.465641 21.493715 2.664751 278
25.233766 22.651585 2.572229 279
4.094313 24.178993 2.357487 280
15.087684 6.610994 2.224883 281
3.761207 21.507973 2.156816 282
12.571351 11.041209 2.112580 283
9.265280 3.421431 1.930963 284
22.076626 4.717425 1.799864 285
19.142002 4.154369 1.793997 286
16.454642 13.694354 1.696907 287
5.246680 7.750345 1.326664 288
13.798433 13.324227 1.273550 289
13.364999 8.471545 1.227445 290
19.131715 19.811702 1.202471 291
8.622610 17.163060 1.161973 292
23.608523 21.125277 1.124695 293
4.361311 13.530770 1.064727 294
20.994932 21.764309 1.049514 295
11.799196 3.448686 1.045672 296
23.424138 9.308518 0.753725 297
1.534573 12.761144 0.623665 298
16.838449 5.145573 0.589553 299
11.503619 17.947104 0.553677 300
&END
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