EMAX_SPLINE too small
salah
boulf... at googlemail.com
Thu Oct 2 13:42:31 UTC 2008
Hi,
I changed the forcefield completely and things are working now, I
guess there was something wrong with those parameters !!!!
anyway, I used another set of parameters and I got this:
#################################
*
*** ERROR in rs_pw_transfer_distributed 0032 0027 0045 0001 0001
0008 ***
*** -0.0000000000001705 0.0000000000000568
0.0000000000002274 ***
*
*** Please report this bug... quick workaround: use
DISTRIBUTION_TYPE ***
***
REPLICATED ***
===== Routine Calling Stack =====
7 rs_pw_transfer_RS2PW_10
6 rs_pw_transfer
5 spme_evaluate
4 fist_force_control
3 velocity_verlet
2 qs_mol_dyn_low
1 CP2K
#######################################
I've tried to workaround as advised in the output message but the
result is the same.
any hint ?????
thanks in advance
salah
--> here come the input and xyz files:
###############################
&FORCE_EVAL
METHOD FIST
&MM
&FORCEFIELD
&CHARGE
ATOM Si
CHARGE 1.910418
&END CHARGE
&CHARGE
ATOM O
CHARGE -0.955209
&END
&NONBONDED
&WILLIAMS
atoms Si Si
A [eV] 3150.462646
B [angstrom^-1] 2.851451
C [eV*angstrom^6] 626.751953
RCUT 10.0
&END WILLIAMS
&WILLIAMS
atoms Si O
A [eV] 27029.419922
B [angstrom^-1] 5.158606
C [eV*angstrom^6] 148.099091
RCUT 10.0
&END WILLIAMS
&WILLIAMS
atoms O O
A [eV] 659.595398
B [angstrom^-1] 2.590066
C [eV*angstrom^6] 26.836679
RCUT 10.0
&END WILLIAMS
&END NONBONDED
&SPLINE
! EMAX_SPLINE [hartree] 500.0
&END
&END FORCEFIELD
&POISSON
&EWALD
EWALD_TYPE spme
ALPHA 0.4
GMAX 31 27 43
!O_SPLINE 2
&END EWALD
&END POISSON
&END MM
&SUBSYS
&CELL
A 30.243285246162 -0.000006486263 0.000000551744
B -15.121650147486 26.191437407402 -0.000005384418
C -0.000001089792 -0.000011588668 42.801629765672
UNIT ANGSTROM
&END CELL
&TOPOLOGY
COORD_FILE ./1.xyz
COORDINATE XYZ
&END TOPOLOGY
&END SUBSYS
STRESS_TENSOR ANALYTICAL
&END FORCE_EVAL
&GLOBAL
PROJECT y-sio2
RUN_TYPE MD
&END GLOBAL
&MOTION
&MD
ENSEMBLE NPT_F
STEPS 1000
TIMESTEP 0.2
TEMPERATURE 298.0
&BAROSTAT
PRESSURE [kbar] 10.0
TIMECON 1000.
&END BAROSTAT
&THERMOSTAT
REGION MOLECULE
&NOSE
LENGTH 1
YOSHIDA 3
TIMECON 1000.
MTS 2
&END NOSE
&END
&END MD
&END MOTION
######################
xzy (very sorry for the file length)
####################
2592
i = 0
Si 5.966569340 11.17874691 0.5927546340
Si 5.966516285 11.17891602 -20.80797843
Si 8.486926139 6.813278029 0.5926313664
Si 8.486921985 6.813307835 -20.80817831
Si 11.00716514 2.448137502 0.5926865427
Si 11.00717579 2.448124175 -20.80814580
Si 13.52747428 -1.917201714 0.5926338155
Si 13.52748073 -1.917199170 -20.80819101
Si 16.04775006 -6.282440635 0.5926341463
Si 16.04771027 -6.282311848 -20.80812020
Si 18.56802422 -10.64768073 0.5926349942
Si 18.56801501 -10.64763187 -20.80816379
Si 0.9260318703 11.17871819 0.5927382279
Si 0.9260557534 11.17867080 -20.80811385
Si 3.446367786 6.813305541 0.5926455925
Si 3.446383109 6.813281820 -20.80819345
Si 5.966624947 2.448115857 0.5926737406
Si 5.966601908 2.448200190 -20.80810468
Si 8.486927763 -1.917200049 0.5926332061
Si 8.486873821 -1.917030882 -20.80809999
Si 11.00719508 -6.282419587 0.5926445139
Si 11.00717060 -6.282329816 -20.80813148
Si 13.52745786 -10.64762335 0.5926655499
Si 13.52748273 -10.64767582 -20.80818890
Si -4.114445897 11.17852131 0.5926292671
Si -4.114440079 11.17852511 -20.80819412
Si -1.594169767 6.813279376 0.5926309307
Si -1.594164367 6.813282686 -20.80819321
Si 0.9260934659 2.448072994 0.5926504961
Si 0.9261107343 2.448044050 -20.80819132
Si 3.446379732 -1.917199806 0.5926329404
Si 3.446384961 -1.917197105 -20.80819142
Si 5.966562564 -6.282177131 0.5927768619
Si 5.966561523 -6.282154159 -20.80803575
Si 8.486863673 -10.64749176 0.5927366243
Si 8.486922783 -10.64764154 -20.80817044
Si -9.154993142 11.17852217 0.5926293851
Si -9.154987542 11.17852669 -20.80819415
Si -6.634718127 6.813282083 0.5926320130
Si -6.634796646 6.813523822 -20.80806230
Si -4.114443704 2.448041817 0.5926318839
Si -4.114437460 2.448043834 -20.80819278
Si -1.594168492 -1.917197142 0.5926331542
Si -1.594211491 -1.917057026 -20.80811519
Si 0.9261039884 -6.282428356 0.5926385200
Si 0.9260900341 -6.282371880 -20.80815596
Si 3.446381723 -10.64767760 0.5926348581
Si 3.446387133 -10.64767462 -20.80818936
Si -14.19559099 11.17866422 0.5927058610
Si -14.19553543 11.17852598 -20.80819437
Si -11.67526640 6.813283392 0.5926307316
Si -11.67529122 6.813375319 -20.80814404
Si -9.155057524 2.448231418 0.5927352327
Si -9.154999391 2.448087416 -20.80816922
Si -6.634715822 -1.917196870 0.5926327850
Si -6.634709404 -1.917195424 -20.80819143
Si -4.114440856 -6.282437105 0.5926337105
Si -4.114435001 -6.282433679 -20.80819024
Si -1.594165942 -10.64767662 0.5926345630
Si -1.594179049 -10.64761860 -20.80815968
Si -19.23608894 11.17852480 0.5926286431
Si -19.23612491 11.17864576 -20.80813018
Si -16.71586696 6.813435249 0.5927136155
Si -16.71580737 6.813286786 -20.80819369
Si -14.19553874 2.448044611 0.5926315083
Si -14.19553650 2.448058300 -20.80818500
Si -11.67526361 -1.917196321 0.5926322128
Si -11.67525716 -1.917194326 -20.80819157
Si -9.155032793 -6.282309205 0.5927018947
Si -9.155016773 -6.282335455 -20.80813733
Si -6.634713327 -10.64767534 0.5926348066
Si -6.634707202 -10.64767274 -20.80818996
Si 4.080504155 11.14854602 2.988169083
Si 4.080504389 11.14855333 -18.41264591
Si 6.600778864 6.783305939 2.988169495
Si 6.600657788 6.783096279 -18.41279857
Si 9.121030686 2.418024789 2.988140967
Si 9.121053295 2.418071501 -18.41264527
Si 11.64132825 -1.947173493 2.988171931
Si 11.64132949 -1.947167286 -18.41264493
Si 14.16160400 -6.312413085 2.988172577
Si 14.16152686 -6.312543273 -18.41273995
Si 16.68177486 -10.67783664 2.988043084
Si 16.68176329 -10.67785381 -18.41278800
Si -0.9600678200 11.14850560 2.988139517
Si -0.9600906928 11.14846986 -18.41270622
Si 1.560216545 6.783283606 2.988152112
Si 1.560226100 6.783304358 -18.41265288
Si 4.080504792 2.418066199 2.988169638
Si 4.080504187 2.418069245 -18.41264746
Si 6.600726607 -1.947268768 2.988103488
Si 6.600781202 -1.947166447 -18.41264471
Si 9.121056227 -6.312411177 2.988173174
Si 9.121031358 -6.312450454 -18.41267521
Si 11.64133210 -10.67765138 2.988174250
Si 11.64133206 -10.67764415 -18.41264137
Si -6.000641711 11.14845974 2.988104863
Si -6.000590483 11.14855583 -18.41264602
Si -3.480317410 6.783308281 2.988168897
Si -3.480363418 6.783230469 -18.41270550
Si -0.9601157647 2.417937516 2.988078365
Si -0.9601453678 2.417888602 -18.41277607
Si 1.560232987 -1.947172131 2.988171251
Si 1.560233605 -1.947164894 -18.41264387
Si 4.080507644 -6.312410916 2.988172114
Si 4.080508935 -6.312404600 -18.41264394
Si 6.600783223 -10.67765143 2.988172732
Si 6.600605741 -10.67796043 -18.41286633
Si -11.04113906 11.14854940 2.988168475
Si -11.04132008 11.14823414 -18.41287580
Si -8.520938548 6.783178722 2.988076878
Si -8.520894374 6.783261669 -18.41268400
Si -6.000589877 2.418069228 2.988169863
Si -6.000600198 2.418054929 -18.41265913
Si -3.480416818 -1.947351995 2.988041913
Si -3.480314182 -1.947164736 -18.41264430
Si -0.9601187799 -6.312549670 2.988071809
Si -0.9600432769 -6.312411431 -18.41264957
Si 1.560235278 -10.67765019 2.988172966
Si 1.560211201 -10.67768623 -18.41267333
Si -16.08168746 11.14854992 2.988167853
Si -16.08168686 11.14855699 -18.41264758
Si -13.56141213 6.783310121 2.988168645
Si -13.56153918 6.783090552 -18.41280741
Si -11.04116774 2.418015961 2.988132633
Si -11.04115010 2.418052045 -18.41266230
Si -8.520979186 -1.947377835 2.988024062
Si -8.520862149 -1.947164044 -18.41264621
Si -6.000586895 -6.312407505 2.988173121
Si -6.000695670 -6.312596458 -18.41278106
Si -3.480312789 -10.67764841 2.988172887
Si -3.480310857 -10.67764150 -18.41264290
Si -21.12224404 11.14855300 2.988168809
Si -21.12224440 11.14855904 -18.41264765
Si -18.60196955 6.783312714 2.988169521
Si -18.60205353 6.783168684 -18.41275287
Si -16.08178908 2.417905087 2.988051298
Si -16.08171109 2.418047142 -18.41266732
Si -13.56141888 -1.947167122 2.988171441
Si -13.56149927 -1.947304606 -18.41274563
Si -11.04122033 -6.312541152 2.988077695
Si -11.04125708 -6.312600543 -18.41278464
Si -8.520869435 -10.67764643 2.988173169
Si -8.520869067 -10.67764008 -18.41264272
Si 7.621440004 9.129776743 4.163834154
Si 7.621439267 9.129782445 -17.23698286
Si 10.14174058 4.764567088 4.163857388
Si 10.14171558 4.764542744 -17.23698109
Si 12.66205927 0.3993762746 4.163895052
Si 12.66199083 0.3993022612 -17.23697956
Si 15.18230989 -3.965891217 4.163875808
Si 15.18232750 -3.965867095 -17.23692685
Si 17.70253963 -8.331183208 4.163837954
Si 17.70253953 -8.331177787 -17.23697846
Si 20.22282823 -12.69640783 4.163847052
Si 20.22281440 -12.69641899 -17.23698209
Si 2.580893107 9.129777830 4.163835104
Si 2.580892950 9.129783338 -17.23698191
Si 5.101168238 4.764538071 4.163835842
Si 5.101186924 4.764565300 -17.23696411
Si 7.621499939 0.3993631444 4.163885034
Si 7.621464792 0.3993280262 -17.23696089
Si 10.14171659 -3.965942985 4.163837687
Si 10.14189714 -3.965730706 -17.23682704
Si 12.66199210 -8.331181796 4.163838624
Si 12.66210350 -8.331049764 -17.23688430
Si 15.18243169 -12.69623492 4.163975069
Si 15.18226669 -12.69641856 -17.23698099
Si -2.459655649 9.129778849 4.163834637
Si -2.459580073 9.129871136 -17.23691730
Si 0.6075283614E-01 4.764692022 4.163948657
Si 0.6061885143E-01 4.764543328 -17.23698155
Si 2.580893836 0.3992981267 4.163836291
Si 2.580894587 0.3993034321 -17.23697969
Si 5.101210795 -3.965894889 4.163872273
Si 5.101261347 -3.965830383 -17.23690122
Si 7.621445121 -8.331180547 4.163837821
Si 7.621464110 -8.331154132 -17.23696318
Si 10.14172020 -12.69642270 4.163835247
Si 10.14171908 -12.69641721 -17.23698130
Si -7.500007339 9.130005351 4.164001186
Si -7.500202286 9.129785720 -17.23698179
Si -4.979872947 4.764603440 4.163882292
Si -4.979892868 4.764585266 -17.23695101
Si -2.459653422 0.3992986315 4.163836752
Si -2.459623804 0.3993372415 -17.23695485
Si 0.6062210987E-01 -3.965941016 4.163836919
Si 0.6062839838E-01 -3.965927985 -17.23697409
Si 2.580944347 -8.331124538 4.163878142
Si 2.581038494 -8.331011609 -17.23685845
Si 5.101215640 -12.69637070 4.163872577
Si 5.101303654 -12.69626512 -17.23686938
Si -12.54073237 9.129801921 4.163849816
Si -12.54059211 9.129968998 -17.23684691
Si -10.02045509 4.764564207 4.163853796
Si -10.02047537 4.764546247 -17.23698083
Si -7.500129032 0.3993827580 4.163897048
Si -7.500199428 0.3993058856 -17.23697979
Si -4.979655275 -3.965627960 4.164067711
Si -4.979925349 -3.965934358 -17.23697951
Si -2.459446225 -8.330941716 4.164012603
Si -2.459594010 -8.331107772 -17.23692991
Si 0.6062351243E-01 -12.69642046 4.163834792
Si 0.6064141535E-01 -12.69639393 -17.23696663
Si -17.58129717 9.129782514 4.163834792
Si -17.58127516 9.129813142 -17.23696380
Si -15.06102279 4.764541370 4.163835105
Si -15.06087070 4.764722860 -17.23685154
Si -12.54074795 0.3993014980 4.163836197
Si -12.54074849 0.3993055025 -17.23698068
Si -10.02045269 -3.965915091 4.163855109
Si -10.02029862 -3.965732362 -17.23683161
Si -7.500198229 -8.331177352 4.163837950
Si -7.500153856 -8.331120798 -17.23694047
Si -4.979923848 -12.69641901 4.163834721
Si -4.979751168 -12.69621534 -17.23683584
Si 6.673117206 10.76734231 6.540231020
Si 6.673117182 10.76734801 -14.86058658
Si 9.193394715 6.402101826 6.540233057
Si 9.193393752 6.402108179 -14.86058533
Si 11.71352782 2.036881225 6.540146600
Si 11.71350725 2.036889135 -14.86068401
Si 14.23394184 -2.328377477 6.540234504
Si 14.23394333 -2.328370968 -14.86058257
Si 16.75421810 -6.693616642 6.540235461
Si 16.75405643 -6.693589899 -14.86068154
Si 19.27447230 -11.05885377 6.540224237
Si 19.27449238 -11.05885044 -14.86058068
Si 1.632337991 10.76737376 6.540086777
Si 1.632524621 10.76735590 -14.86061504
Si 4.152844612 6.402103327 6.540232294
Si 4.152784910 6.402117340 -14.86062226
Si 6.672848868 2.036899067 6.540065228
Si 6.673119376 2.036869546 -14.86058392
Si 9.193267280 -2.328359626 6.540153848
Si 9.193309239 -2.328359415 -14.86063551
Si 11.71366942 -6.693615761 6.540234884
Si 11.71367036 -6.693610203 -14.86058196
Si 14.23366228 -11.05881818 6.540061506
Si 14.23394452 -11.05884971 -14.86058062
Si -3.407976586 10.76734472 6.540230482
Si -3.407978388 10.76735114 -14.86058663
Si -0.8879547707 6.402136703 6.540075630
Si -0.8877036166 6.402110049 -14.86058575
Si 1.632570945 2.036865219 6.540231661
Si 1.632572362 2.036869990 -14.86058479
Si 4.152754817 -2.328363431 6.540177388
Si 4.152700166 -2.328350219 -14.86067390
Si 6.673075942 -6.693608416 6.540205675
Si 6.673122261 -6.693609151 -14.86058251
Si 9.193185674 -11.05882692 6.540104642
Si 9.193150816 -11.05881636 -14.86073344
Si -8.448525881 10.76734549 6.540231273
Si -8.448667148 10.76736987 -14.86067425
Si -5.928251785 6.402105487 6.540230607
Si -5.928249967 6.402111001 -14.86058525
Si -3.407975836 2.036866179 6.540232615
Si -3.407974942 2.036871068 -14.86058351
Si -0.8877655346 -2.328365368 6.540193695
Si -0.8876985023 -2.328368189 -14.86058134
Si 1.632461877 -6.693598718 6.540165496
Si 1.632540569 -6.693603654 -14.86060232
Si 4.152731708 -11.05883822 6.540162995
Si 4.152749970 -11.05883439 -14.86064248
Si -13.48924144 10.76736852 6.540125344
Si -13.48917593 10.76736596 -14.86064987
Si -10.96903493 6.402137332 6.540084841
Si -10.96892414 6.402129106 -14.86066360
Si -8.448522286 2.036866726 6.540233282
Si -8.448520624 2.036871608 -14.86058269
Si -5.928248640 -2.328373045 6.540233294
Si -5.928248816 -2.328366602 -14.86058409
Si -3.407978496 -6.693612014 6.540231945
Si -3.407991712 -6.693603994 -14.86059379
Si -0.8879452295 -11.05881971 6.540082459
Si -0.8876985502 -11.05884635 -14.86058136
Si -18.52962088 10.76734786 6.540230756
Si -18.52972750 10.76736742 -14.86065265
Si -16.00934550 6.402106865 6.540231432
Si -16.00939505 6.402119808 -14.86061529
Si -13.48910545 2.036872620 6.540210917
Si -13.48906965 2.036872681 -14.86058309
Si -10.96889575 -2.328358770 6.540171635
Si -10.96894342 -2.328346488 -14.86067526
Si -8.448560566 -6.693606048 6.540209653
Si -8.448519666 -6.693605833 -14.86058132
Si -5.928245299 -11.05885119 6.540236063
Si -5.928317952 -11.05883555 -14.86062558
Si 4.142716847 11.05839057 7.727247454
Si 4.142918350 11.05835848 -13.67344350
Si 6.662991791 6.693150762 7.727247889
Si 6.663315981 6.693095003 -13.67336603
Si 9.183265765 2.327911571 7.727248700
Si 9.183542833 2.327864068 -13.67339414
Si 11.70355550 -2.037331582 7.727259045
Si 11.70354346 -2.037322836 -13.67356640
Si 14.22382791 -6.402570102 7.727257958
Si 14.22386862 -6.402572501 -13.67353276
Si 16.74412425 -10.76781442 7.727273674
Si 16.74410261 -10.76780387 -13.67355834
Si -0.8976213867 11.05835215 7.727378478
Si -0.8975617488 11.05834704 -13.67340174
Si 1.622443663 6.693151658 7.727247930
Si 1.622444305 6.693157825 -13.67356905
Si 4.142718683 2.327912525 7.727249645
Si 4.142719602 2.327917959 -13.67356784
Si 6.663163500 -2.037360120 7.727357671
Si 6.662994134 -2.037321651 -13.67356615
Si 9.183291560 -6.402571340 7.727265144
Si 9.183302692 -6.402567567 -13.67354569
Si 11.70359288 -10.76781619 7.727282907
Si 11.70354378 -10.76780109 -13.67356487
Si -5.938119714 11.05834369 7.727409459
Si -5.938377389 11.05839891 -13.67356983
Si -3.418037940 6.693140156 7.727290050
Si -3.418103651 6.693159037 -13.67356937
Si -0.8976742125 2.327884559 7.727345778
Si -0.8976200076 2.327878999 -13.67343715
Si 1.622446197 -2.037326722 7.727249979
Si 1.622662997 -2.037361909 -13.67342983
Si 4.142930680 -6.402605546 7.727382107
Si 4.142722469 -6.402560424 -13.67356509
Si 6.662995855 -10.76780611 7.727252237
Si 6.662995835 -10.76779999 -13.67356429
Si -10.97892620 11.05839381 7.727246476
Si -10.97892510 11.05839966 -13.67356921
Si -8.458400088 6.693105951 7.727405256
Si -8.458569785 6.693144412 -13.67351808
Si -5.938349613 2.327909710 7.727265534
Si -5.938375816 2.327919773 -13.67356753
Si -3.418101626 -2.037325221 7.727249646
Si -3.418100753 -2.037319177 -13.67356700
Si -0.8978260080 -6.402564958 7.727251795
Si -0.8978250532 -6.402559359 -13.67356521
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Si -16.01935048 11.05837184 7.727324248
Si -16.01947329 11.05840118 -13.67356974
Si -13.49919817 6.693154363 7.727248622
Si -13.49912277 6.693146721 -13.67352097
Si -10.97889975 2.327911274 7.727264028
Si -10.97892298 2.327920611 -13.67356702
Si -8.458405081 -2.037370761 7.727402662
Si -8.458595824 -2.037328036 -13.67353439
Si -5.938301055 -6.402577522 7.727296706
Si -5.938312361 -6.402569355 -13.67352758
Si -3.418041024 -10.76781455 7.727289091
Si -3.418098243 -10.76779771 -13.67356479
Si -21.06002573 11.05839542 7.727239621
Si -21.06001169 11.05839864 -13.67356834
Si -18.53962194 6.693130273 7.727321799
Si -18.53974922 6.693160695 -13.67357534
Si -16.01938119 2.327897701 7.727301168
Si -16.01947576 2.327920974 -13.67357510
Si -13.49919094 -2.037326252 7.727249187
Si -13.49910048 -2.037337064 -13.67351141
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Si -8.458625851 -10.76780835 7.727260581
Si -8.458649981 -10.76779760 -13.67357183
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Si 5.094392922 12.70934268 -11.28981793
Si 7.614597266 8.344216764 10.11091189
Si 7.614669246 8.344096844 -11.28982026
Si 10.13494470 3.978852500 10.11099729
Si 10.13494448 3.978857231 -11.28981949
Si 12.65508255 -0.3861472176 10.11083792
Si 12.65522017 -0.3863810246 -11.28981991
Si 15.17549571 -4.751629094 10.11099875
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Si 17.69571269 -9.116760062 -11.28988434
Si 0.5378802344E-01 12.70943878 10.11093285
Si 0.5384671103E-01 12.70934193 -11.28981659
Si 2.574092767 8.344142590 10.11096310
Si 2.574091936 8.344149519 -11.28985512
Si 5.094396156 3.978853052 10.11099711
Si 5.094396574 3.978857475 -11.28982000
Si 7.614596943 -0.3862575328 10.11091285
Si 7.614671338 -0.3863816916 -11.28981970
Si 10.13492849 -4.751594205 10.11097790
Si 10.13477582 -4.751316068 -11.29001991
Si 12.65522331 -9.116867730 10.11100105
Si 12.65521365 -9.116845081 -11.28982745
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Si -4.986701102 12.70934367 -11.28981692
Si -2.466426906 8.344092925 10.11099672
Si -2.466510250 8.344246235 -11.28991830
Si 0.5380469457E-01 3.978931180 10.11094657
Si 0.5380630241E-01 3.978933220 -11.28986824
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Si 2.574123538 -0.3863809580 -11.28981810
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Si -7.507031244 8.344201449 -11.28988800
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Si -2.466568121 -0.3861323992 10.11083017
Si -2.466423674 -0.3863797351 -11.28981915
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Si -15.06779672 12.70934610 -11.28981778
Si -12.54767141 8.344359612 10.11082046
Si -12.54752184 8.344101143 -11.28982097
Si -10.02724682 3.978856864 10.11099646
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Si -7.506972184 -0.3863836298 10.11099841
Si -7.506971623 -0.3863769864 -11.28981918
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Si -4.986706307 -4.751600283 -11.28982913
Si -2.466421404 -9.116864163 10.11100066
Si -2.466435223 -9.116833299 -11.28983280
Si -20.10834563 12.70934173 10.11100001
Si -20.10837563 12.70940252 -11.28985354
Si -17.58806995 8.344095875 10.11099685
Si -17.58813322 8.344216002 -11.28989612
Si -15.06779491 3.978858443 10.11099711
Si -15.06779414 3.978862727 -11.28981969
Si -12.54751980 -0.3863828177 10.11099835
Si -12.54758047 -0.3862676652 -11.28989106
Si -10.02737912 -4.751384927 10.11084191
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Si -7.507047301 -9.116725487 10.11090898
Si -7.507017703 -9.116770596 -11.28987363
Si 6.629316292 10.65354167 11.29174051
Si 6.629236299 10.65377532 -10.10920302
Si 9.149510347 6.288535317 11.29160893
Si 9.149510272 6.288539805 -10.10920449
Si 11.66982081 1.923191736 11.29166918
Si 11.66980455 1.923243879 -10.10917214
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Si 14.19010567 -2.442068954 -10.10912918
Si 16.71040570 -6.807386295 11.29172593
Si 16.71033316 -6.807178211 -10.10920282
Si 19.23061280 -11.17243564 11.29161822
Si 19.23065714 -11.17255362 -10.10912614
Si 1.588686800 10.65377648 11.29160840
Si 1.588710542 10.65371414 -10.10916727
Si 4.109053953 6.288270878 11.29175889
Si 4.108999917 6.288432821 -10.10914348
Si 6.629246487 1.923268287 11.29162694
Si 6.629332506 1.923028577 -10.10904994
Si 9.149512232 -2.441943559 11.29161204
Si 9.149512003 -2.441937665 -10.10920253
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Si 11.66979947 -6.807211955 -10.10918318
Si 14.19011601 -11.17257852 11.29169967
Si 14.19015124 -11.17267243 -10.10905867
Si -3.451861587 10.65377745 11.29160840
Si -3.451846580 10.65374330 -10.10918287
Si -0.9315509651 6.288435913 11.29166664
Si -0.9315861695 6.288542764 -10.10920440
Si 1.588688883 1.923298692 11.29161022
Si 1.588689398 1.923303299 -10.10920355
Si 4.108963894 -2.441942367 11.29161135
Si 4.109005973 -2.442056694 -10.10913513
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Si 6.629249596 -6.807204224 -10.10918638
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Si 9.149513766 -11.17241594 -10.10920258
Si -8.492361139 10.65364318 11.29168444
Si -8.492407937 10.65378492 -10.10920611
Si -5.972133616 6.288537909 11.29160928
Si -5.972130380 6.288535057 -10.10919989
Si -3.451821426 1.923192186 11.29167141
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Si -0.9315842865 -2.441941161 11.29161129
Si -0.9315275276 -2.442094760 -10.10911323
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Si 1.588691609 -6.807175863 -10.10920184
Si 4.108966759 -11.17242168 11.29161224
Si 4.108966759 -11.17241511 -10.10920200
Si -13.53294978 10.65376090 11.29161925
Si -13.53293127 10.65371502 -10.10916630
Si -11.01259485 6.288291177 11.29174904
Si -11.01268127 6.288546007 -10.10920459
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Si -8.492406285 1.923306225 -10.10920496
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Si -5.972131049 -2.441933416 -10.10920335
Si -3.451843201 -6.807217831 11.29163359
Si -3.451856237 -6.807174638 -10.10920190
Si -0.9314333910 -11.17284382 11.29185045
Si -0.9314916745 -11.17266882 -10.10905884
Si -18.57350446 10.65378116 11.29160849
Si -18.57350371 10.65378722 -10.10920568
Si -16.05322912 6.288540316 11.29160970
Si -16.05322855 6.288545941 -10.10920488
Si -13.53295401 1.923301342 11.29161004
Si -13.53289592 1.923141780 -10.10911085
Si -11.01266996 -2.441965669 11.29162706
Si -11.01267900 -2.441932952 -10.10920241
Si -8.492351963 -6.807328667 11.29169721
Si -8.492403926 -6.807172055 -10.10920270
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Si -5.972094490 -11.17250993 -10.10914720
Si 8.516603318 10.66682097 13.68172124
Si 8.516602314 10.66682529 -7.719096183
Si 11.03687919 6.301580791 13.68172158
Si 11.03696408 6.301716662 -7.719183088
Si 13.55731176 1.936584437 13.68156149
Si 13.55715386 1.936347100 -7.719095481
Si 16.07742737 -2.428899851 13.68172369
Si 16.07742778 -2.428895495 -7.719093081
Si 18.59773161 -6.794095319 13.68169605
Si 18.59791666 -6.793803990 -7.719311774
Si 21.11810312 -11.15918551 13.68159801
Si 21.11797826 -11.15937256 -7.719093604
Si 3.476046713 10.66682229 13.68172078
Si 3.476230914 10.66711036 -7.719283718
Si 5.996453452 6.301782922 13.68158912
Si 5.996363007 6.301651331 -7.719139000
Si 8.516597231 1.936342812 13.68172143
Si 8.516598726 1.936349466 -7.719095993
Si 11.03687264 -2.428897544 13.68172293
Si 11.03692648 -2.428809376 -7.719149696
Si 13.55718461 -6.794077711 13.68168527
Si 13.55714830 -6.794131301 -7.719094120
Si 16.07753282 -11.15920683 13.68161249
Si 16.07746038 -11.15931142 -7.719131644
Si -1.564432189 10.66692908 13.68165157
Si -1.564472410 10.66687185 -7.719125179
Si 0.9557982419 6.301618965 13.68169664
Si 0.9558074948 6.301639879 -7.719129944
Si 3.476050026 1.936344341 13.68172139
Si 3.476050481 1.936350333 -7.719096351
Si 5.996455738 -2.428694953 13.68158966
Si 5.996408401 -2.428761666 -7.719179827
Si 8.516600377 -6.794135679 13.68172470
Si 8.516600511 -6.794129775 -7.719094228
Si 11.03689496 -11.15934326 13.68170390
Si 11.03687331 -11.15936974 -7.719092570
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Si -6.605047134 10.66683163 -7.719097780
Si -4.084754183 6.301613236 13.68170263
Si -4.084772717 6.301589761 -7.719096609
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Si -1.564496992 1.936351309 -7.719096335
Si 0.9557762748 -2.428896557 13.68172340
Si 0.9558296478 -2.428810033 -7.719147813
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Si 5.996326354 -11.15937427 13.68172455
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Si -11.64549718 10.66698295 -7.719196636
Si -9.125319824 6.301586986 13.68172060
Si -9.125319923 6.301592149 -7.719096951
Si -6.605020612 1.936382711 13.68169712
Si -6.604977768 1.936455937 -7.719164980
Si -4.084770718 -2.428894768 13.68172260
Si -4.084769753 -2.428887803 -7.719095382
Si -1.564495142 -6.794132694 13.68172278
Si -1.564494624 -6.794128016 -7.719094700
Si 0.9558854370 -11.15920943 13.68161712
Si 0.9557799496 -11.15936689 -7.719093060
Si -16.68614285 10.66682837 13.68171963
Si -16.68609264 10.66690927 -7.719147755
Si -14.16586885 6.301585850 13.68172201
Si -14.16582864 6.301652735 -7.719136313
Si -11.64550586 1.936481791 13.68163309
Si -11.64559202 1.936353476 -7.719096439
Si -9.125262557 -2.428808382 13.68166554
Si -9.125312262 -2.428879274 -7.719100406
Si -6.604989376 -6.794048975 13.68166918
Si -6.605041469 -6.794125984 -7.719095074
Si -4.084768494 -11.15937138 13.68172439
Si -4.084768425 -11.15936647 -7.719093606
Si 4.981447283 12.70110809 14.84566227
Si 4.981386355 12.70105448 -6.555115085
Si 7.501671920 8.335816855 14.84570071
Si 7.501524538 8.335676858 -6.555019713
Si 10.02190904 3.970540262 14.84572660
Si 10.02196400 3.970599711 -6.555128314
Si 12.54227112 -0.3946118511 14.84566893
Si 12.54224418 -0.3946349566 -6.555129556
Si 15.06254751 -4.759853036 14.84566981
Si 15.06251503 -4.759878311 -6.555127002
Si 17.58267404 -9.125237498 14.84576885
Si 17.58282305 -9.125085432 -6.555147840
Si -0.5910028350E-01 12.70110960 14.84566274
Si -0.5910123577E-01 12.70111407 -6.555155138
Si 2.460874339 8.335571757 14.84586517
Si 2.461117151 8.335818174 -6.555113843
Si 4.981341172 3.970523635 14.84573852
Si 4.981448619 3.970632793 -6.555149800
Si 7.501663430 -0.3946710925 14.84570909
Si 7.501723586 -0.3946056158 -6.555148863
Si 10.02199917 -4.759851895 14.84566986
Si 10.02197758 -4.759868821 -6.555133211
Si 12.54227490 -9.125091247 14.84567109
Si 12.54227363 -9.125086039 -6.555146806
Si -5.099650719 12.70110820 14.84566329
Si -5.099648447 12.70111572 -6.555155133
Si -2.579374910 8.335867742 14.84566776
Si -2.579434244 8.335814071 -6.555110900
Si -0.5914243218E-01 3.970587054 14.84569671
Si -0.5909856806E-01 3.970634153 -6.555150295
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Si 2.461072230 -0.3947064004 -6.555080457
Si 4.981450115 -4.759850796 14.84567029
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Si 7.501717073 -9.125099166 14.84567709
Si 7.501724370 -9.125085573 -6.555146679
Si -10.14019633 12.70111020 14.84566224
Si -10.14019564 12.70111715 -6.555155205
Si -7.619922337 8.335868700 14.84566749
Si -7.619921452 8.335874990 -6.555151055
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Si -5.099646949 3.970634622 -6.555149762
Si -2.579481121 -0.3947175129 14.84574116
Si -2.579389079 -0.3946207215 -6.555137797
Si -0.5923516415E-01 -4.759985804 14.84576110
Si -0.5915479395E-01 -4.759901443 -6.555109867
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Si -15.18074463 12.70111163 14.84566247
Si -15.18076925 12.70109218 -6.555138293
Si -12.66046935 8.335869920 14.84566682
Si -12.66049601 8.335849558 -6.555133277
Si -10.14021201 3.970614861 14.84567976
Si -10.14019402 3.970635877 -6.555150300
Si -7.620179970 -0.3948655160 14.84584126
Si -7.619918994 -0.3946020072 -6.555149554
Si -5.099644475 -4.759848284 14.84566972
Si -5.099644251 -4.759842877 -6.555148510
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Si -2.579565587 -9.125275662 -6.555018086
Si -20.22132137 12.70108284 14.84568165
Si -20.22129073 12.70111826 -6.555156054
Si -17.70101716 8.335870670 14.84566653
Si -17.70116782 8.335727174 -6.555050956
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Si -15.18074209 3.970635945 -6.555150354
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Si -12.66046694 -0.3946021356 -6.555149893
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Si -10.14028642 -4.759935340 -6.555085312
Si -7.619916699 -9.125087323 14.84567005
Si -7.620145341 -9.125307365 -6.554997262
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Si 5.916777965 11.06604563 -4.166774946
Si 8.436805542 6.700810788 17.23420231
Si 8.436773128 6.700817992 -4.166594662
Si 10.95708713 2.335570344 17.23419947
Si 10.95708285 2.335576638 -4.166616059
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Si 13.47732295 -2.029661422 -4.166592750
Si 15.99764419 -6.394909034 17.23419673
Si 15.99759702 -6.394901551 -4.166592365
Si 18.51793138 -10.76014961 17.23418920
Si 18.51787352 -10.76014117 -4.166592782
Si 0.8759498085 11.06605342 17.23422238
Si 0.8759498455 11.06605834 -4.166595629
Si 3.396294058 6.700809971 17.23417951
Si 3.396223833 6.700819093 -4.166595073
Si 5.916719302 2.335564076 17.23408392
Si 5.916536354 2.335577335 -4.166617611
Si 8.436812604 -2.029668072 17.23420083
Si 8.437124009 -2.029675762 -4.166816853
Si 10.95705000 -6.394905519 17.23422582
Si 10.95715695 -6.394905285 -4.166660403
Si 13.47732685 -10.76014616 17.23422563
Si 13.47760584 -10.76015253 -4.166771928
Si -4.164601005 11.06605424 17.23422401
Si -4.164597850 11.06606011 -4.166595949
Si -1.644321945 6.700814060 17.23422255
Si -1.644321763 6.700820046 -4.166595783
Si 0.8759527863 2.335574948 17.23422343
Si 0.8759525044 2.335579987 -4.166595637
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Si 3.396271395 -2.029660931 -4.166621746
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Si 5.916502594 -6.394899174 -4.166593022
Si 8.436856018 -10.76014796 17.23417552
Si 8.436774647 -10.76013888 -4.166591142
Si -9.205147195 11.06605512 17.23422353
Si -9.205145262 11.06606162 -4.166595489
Si -6.684870342 6.700815354 17.23422291
Si -6.684791632 6.700817838 -4.166645769
Si -4.164348428 2.335565416 17.23406689
Si -4.164442619 2.335574420 -4.166692149
Si -1.644319985 -2.029664100 17.23422453
Si -1.644003572 -2.029671846 -4.166795163
Si 0.8760360117 -6.394907061 17.23417316
Si 0.8759552687 -6.394898176 -4.166593405
Si 3.396566489 -10.76015900 17.23401125
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Si -14.24557565 11.06605099 17.23414660
Si -14.24569232 11.06606218 -4.166596298
Si -11.72530750 6.700810879 17.23415265
Si -11.72540521 6.700822135 -4.166603218
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Si -9.205046614 2.335578104 -4.166655648
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O -10.42645250 3.860252668 -18.33464535
O -7.906178077 -0.5049935549 3.066171644
O -7.906177546 -0.5049874742 -18.33464445
O -5.385903090 -4.870232744 3.066172541
O -5.385902529 -4.870227617 -18.33464355
O -2.865628103 -9.235472648 3.066173439
O -2.865627542 -9.235466806 -18.33464265
O -20.50755114 12.59072605 3.066168859
O -20.50755058 12.59073403 -18.33464723
O -17.98727616 8.225487810 3.066169756
O -17.98727559 8.225491984 -18.33464634
O -15.46700069 3.860247667 3.066170654
O -15.46700013 3.860253749 -18.33464544
O -12.94672570 -0.5049924747 3.066171552
O -12.94672514 -0.5049863941 -18.33464454
O -10.42645072 -4.870231664 3.066172449
O -10.42645016 -4.870226537 -18.33464364
O -7.906175730 -9.235471568 3.066173347
O -7.906175198 -9.235465726 -18.33464275
On 2 oct, 14:27, salah <boulf... at googlemail.com> wrote:
> Dear Laino,
> thanks for you, your response time is astonishing.
> I'm still working on the problem, but the solution is almost at my
> grasp.
>
> Cheers
> salah
>
> On 2 oct, 14:19, Laino Teodoro <teodor... at gmail.com> wrote:
>
> > Just a follow up:
> > Those two "bugs" have been fixed now (correct version in the CVS)..
> > You will get a warning if you define the CHARGE when you define
> > for the same element also the core-shell.
> > And the printed total charge now takes into account also the core-
> > shell contribution.
> > Thanks for pointing out these problems.
> > Teo
>
> > On 2 Oct 2008, at 13:24, Laino Teodoro wrote:
>
> > > Salah,
>
> > >> So I set the charges exactly as shown if the distribution test files,
>
> > > This is the premise:
> > > distribution tests are there to test some functionalities.. never
> > > trust them for
> > > whatever production run. If you want to use something within CP2K
> > > get ready
> > > to make your hands dirty with the code.. otherwise you'd better use
> > > some more
> > > well documented program (until there will be some clear
> > > documentation of course)...
>
> > > In detail:
> > > What I said in the previous e-mail is partially wrong. Let me correct:
> > > If your atom type has a core-shell specification the value of the
> > > charge in FORCEFIELD%CHARGE is just ignored.
> > > For your input file, this is not the case for Si, while it is for O.
> > > So.. the information FORCEFIELD%CHARGE for the O is ignored but not
> > > for Si.
> > > For the calculation itself does not make any difference if you use
> > > FORCEFIELD%CHARGE for O or not,
> > > but for cleanness I would avoid to have it in the input file..
> > > (will put a warning when that value is ignored).
>
> > >> ------------> CHARGE_INFO| Total Charge of the Classical
> > >> System: 0.000000
> > >> I've tried to set the charge of O to zero and kept the charge coming
> > >> from the shell-core part but cp2k displays a positive total charge
> > >> for
> > >> the system.
> > >> so, I do not see what do you mean by setting charge of O to zero and
> > >> keep the charge flowing from the shell-core part !!!!!!
>
> > > This is an I/O bug and I will fix ASAP. The charge value displayed
> > > does not account for the
> > > CORE-SHELL contribution and it's clearly a bug. This bug does not
> > > affect the calculation.
>
> > >> second point is the EMAX_SPLINE itself. I've tried to increase it but
> > >> the simulation start running only with a value higher than 300
> > >> hartree !!! does this really need to be that high ????
>
> > > well.. this means that:
> > > (1) cell and geometry do not match
> > > (2) the way you inputed the potential is wrong (maybe units). Check
> > > it!
> > > (3) geometry is wrong.
>
> > >> fourth point, a timestep of 0.2 fs should be enough to capture the
> > >> movements of the shell-core couples especially with a high force
> > >> constant (using DLPOLY for example, simulations with a shell model
> > >> and
> > >> with 0.2 fs is stable without drift of energy).
>
> > > I already said that 0.2 is a good starting point. I just told you
> > > to check carefully that your dynamics is
> > > a conserved one. Exporting this expertise from other programs is
> > > IMHO quite dangerous.. implementations
> > > are different.. so as I said check if you want to be sure to do
> > > something meaningful.
>
> > >> last point, I changed everything as you advised but the system
> > >> collapsed.
>
> > > Putting the charge of O to zero cannot be the reason for the
> > > collapsing, since that value
> > > as I already said is IGNORED. If your system collapse and the
> > > geometry+cell are ok, then
> > > check the definition of your potential (which maybe the reason why
> > > you need such a huge emax_spline
> > > and nonetheless the system collapse).
>
> > > Teo
>
> > >> So, can you please do me a favor and check this again
> > >> closely ??????????????????
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