[CP2K-user] [CP2K:20219] Reftraj
Nandana Pal Chowdhury
nandanapalchowdhury at gmail.com
Mon May 20 09:31:03 UTC 2024
Hi,
I have a set of configs from a previously run AIMD trajectory. I want to
calculate the energy for each snap, and have used reftraj for the same. The
input file I provide below is one without surface dipole correction. I aim
to generate restart wavefunctions and use them further for calculations
with dipole correction. This idea works fine in single-point calculations.
However, in reftraj, I will need wavefunctions for each step I have
provided. However, on running the input file, I am getting one - which I am
guessing is happening because the file is being rewritten each time. Is
there some way I can print the restart wavefunction for all 4 steps in the
traj file?
Ps: Kindly ignore the vdw section
Thanks,
Nandana
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64
i = 1
Au 0.0000000000 7.6240400000 0.7057820000
Au 0.0000000000 0.0000000000 10.9765000000
Au 0.0000000000 0.0000000000 8.0419900000
Au 0.0000000000 2.5413500000 9.5092300000
Au 0.0000000000 5.0826900000 10.9765000000
Au 0.0000000000 0.0000000000 5.1074900000
Au 0.0000000000 5.0826900000 8.0419900000
Au 0.0000000000 7.6240400000 9.5092300000
Au 0.0000000000 0.0000000000 2.1730000000
Au 0.0000000000 2.5413500000 3.6402500000
Au 0.0000000000 5.0826900000 5.1074900000
Au 0.0000000000 2.5413500000 6.5747400000
Au 0.0000000000 2.5413500000 0.7057820000
Au 0.0000000000 7.6240400000 6.5747400000
Au 0.0000000000 7.6240400000 3.6402500000
Au 0.0000000000 5.0826900000 2.1730000000
Au 2.8778353578 9.1781458545 6.5510484500
Au 2.9948126685 6.5746678024 8.1741416091
Au 2.5898575365 3.9955264499 9.2230606059
Au 2.5972982365 9.3374595669 9.5330163029
Au 3.5924287451 1.4652685265 7.9731701470
Au 2.9224703263 6.9490554316 11.1771390650
Au 3.2588574171 1.6573559247 2.1833162605
Au 2.5518482995 4.1761584147 0.7110278147
Au 2.5949529701 9.5078354878 0.8723491177
Au 2.5261752036 4.1121560026 3.5674122481
Au 3.5131285660 1.5294124889 11.0125938964
Au 2.8088012929 6.7348368419 2.3891559081
Au 3.2033011322 6.6225478689 5.1940805425
Au 3.0993466864 1.6490160440 5.1426396440
Au 2.6965323033 9.3339893016 3.8207056771
Au 2.8942625796 4.1038556636 6.4306523661
Au 5.8493743579 6.4905149278 9.7206524608
Au 5.4259112018 3.9482442219 8.2416601193
Au 6.4518834884 1.5989573055 6.6724592265
Au 5.2576197998 3.8527007652 11.1122854627
Au 6.2598249220 1.2134740598 9.8709688848
Au 5.2126028205 8.9938582498 11.1973403110
Au 5.9725134331 1.3284106984 3.8335904935
Au 5.6799814548 4.0615860701 5.3477996237
Au 5.3927630036 3.8355937813 2.4095064612
Au 5.6751892536 6.7034797188 6.8360672792
Au 5.3648515703 9.1990624437 8.1608155944
Au 5.3600217274 9.0875405122 2.3230983677
Au 5.3865596378 9.0616606009 5.3028694715
Au 5.5867461929 6.4422123102 0.8799040797
Au 6.1327155869 1.3034942994 0.9662193461
Au 5.7668694317 6.3756989489 3.6917368969
AuD 8.5497804313 3.9913115552 9.7131801925
AuD 8.7015759818 8.9667619581 0.9586521603
AuD 8.6567878199 6.5792860153 11.1280016096
AuD 9.2527499049 1.3670249406 5.5180702163
AuD 8.3311878274 4.0437378758 6.7402798024
AuD 8.1815191742 3.9221963381 3.7398520449
AuD 8.6820466424 6.5465319342 8.2317820877
AuD 8.4309875524 6.6252124122 5.4373752080
AuD 8.4662563356 6.4174523741 2.4629296564
AuD 7.8336410074 8.8921876708 9.6875859149
AuD 8.5782864345 3.8097687316 0.8552279605
AuD 9.0625387017 1.5532846668 8.4472806878
AuD 8.2478966509 9.2008813012 6.8815898466
AuD 8.8839004425 1.3385123137 2.4372104627
AuD 7.9823889875 9.0291950657 3.8741277905
AuD 9.0271584520 1.0924843809 11.1302034827
64
i = 2
Au 0.0000000000 7.6240400000 0.7057820000
Au 0.0000000000 0.0000000000 10.9765000000
Au 0.0000000000 0.0000000000 8.0419900000
Au 0.0000000000 2.5413500000 9.5092300000
Au 0.0000000000 5.0826900000 10.9765000000
Au 0.0000000000 0.0000000000 5.1074900000
Au 0.0000000000 5.0826900000 8.0419900000
Au 0.0000000000 7.6240400000 9.5092300000
Au 0.0000000000 0.0000000000 2.1730000000
Au 0.0000000000 2.5413500000 3.6402500000
Au 0.0000000000 5.0826900000 5.1074900000
Au 0.0000000000 2.5413500000 6.5747400000
Au 0.0000000000 2.5413500000 0.7057820000
Au 0.0000000000 7.6240400000 6.5747400000
Au 0.0000000000 7.6240400000 3.6402500000
Au 0.0000000000 5.0826900000 2.1730000000
Au 2.5356832383 9.3891933724 6.2556502113
Au 3.1686435001 6.5478693978 7.7948888223
Au 2.5898133625 3.9017573111 9.1868952014
Au 2.5662235326 8.9748805430 9.2096285652
Au 3.9062396164 1.5268559813 7.4283897257
Au 2.9451429898 6.4134798253 10.8748569102
Au 3.5722152266 1.6083338065 1.8604996430
Au 2.8590320449 3.8839741707 0.4099718325
Au 2.5747010795 9.1071408847 0.3970484925
Au 2.7679116441 3.9960059831 3.3850459530
Au 3.3331911562 1.4539035435 10.5570058412
Au 3.0137813004 6.5217171348 1.9823586122
Au 3.1828631354 6.5438196239 4.8963285067
Au 3.7302460792 1.6193664694 4.8123752697
Au 2.5132251645 9.2478454164 3.3171203007
Au 2.5725210760 3.9131369689 6.2750646717
Au 5.6830478998 6.2927009069 9.2678844387
Au 5.6283136203 3.9091345712 7.4453920477
Au 6.6995667858 1.1471883553 6.1496935755
Au 5.4934375004 3.7959467610 10.7322054962
Au 6.3386244934 1.3719282477 9.2191122795
Au 5.1902914907 9.1392965992 10.6277705119
Au 6.4762110938 1.2764735838 3.3500294261
Au 5.6798473956 3.8447686558 4.5398446841
Au 5.4425042567 3.9763614126 1.8544728917
Au 6.0377381250 6.5056962513 6.2259417189
Au 5.2224301949 8.9486098214 7.8593219319
Au 5.1565813197 9.0311325601 1.9629657025
Au 5.0634770923 9.1417466583 4.8002157774
Au 5.6578943260 6.6972887320 0.3853843470
Au 6.3109167903 1.4057518722 0.4552242013
Au 5.8578802653 6.5498948991 3.2507812726
AuD 8.5443646600 3.7399100248 9.4293297604
AuD 7.7291583405 8.9173918372 0.2205530187
AuD 8.4691829388 6.4002278075 10.6233339519
AuD 9.1807818652 0.9403551632 4.8755529563
AuD 8.5563025566 3.6572302194 6.6480383584
AuD 8.5609984472 3.4635130364 3.5903680317
AuD 8.7980868953 6.3728748719 7.8489107626
AuD 8.5477172828 6.0490951476 4.7834844868
AuD 8.3381230705 6.1033248319 1.7556949325
AuD 8.2251917920 8.8115561193 9.0458219179
AuD 8.4923034307 3.4230625065 0.4927324927
AuD 9.2011516126 0.9281962330 7.6987992553
AuD 7.9695134140 8.6743417779 6.1220848747
AuD 9.1532529645 1.0081585668 1.8198916836
AuD 8.3124209314 8.7827242842 3.0199821246
AuD 8.9741901853 0.9914593562 10.5909875522
64
i = 3
Au 0.0000000000 7.6240400000 0.7057820000
Au 0.0000000000 0.0000000000 10.9765000000
Au 0.0000000000 0.0000000000 8.0419900000
Au 0.0000000000 2.5413500000 9.5092300000
Au 0.0000000000 5.0826900000 10.9765000000
Au 0.0000000000 0.0000000000 5.1074900000
Au 0.0000000000 5.0826900000 8.0419900000
Au 0.0000000000 7.6240400000 9.5092300000
Au 0.0000000000 0.0000000000 2.1730000000
Au 0.0000000000 2.5413500000 3.6402500000
Au 0.0000000000 5.0826900000 5.1074900000
Au 0.0000000000 2.5413500000 6.5747400000
Au 0.0000000000 2.5413500000 0.7057820000
Au 0.0000000000 7.6240400000 6.5747400000
Au 0.0000000000 7.6240400000 3.6402500000
Au 0.0000000000 5.0826900000 2.1730000000
Au 2.7162073170 9.2605378867 6.4158788114
Au 2.9463164711 7.0333599692 8.1288156189
Au 2.3492545494 4.2774890523 9.4954635793
Au 2.6970830668 9.5630221738 9.5337066947
Au 3.2575392812 1.5306982658 7.7867270642
Au 3.2103749029 6.9227418212 10.9793964649
Au 3.1869083997 1.7513007525 2.0145132093
Au 2.6659962520 4.3125013107 0.5755558721
Au 2.6082977846 9.5224728761 0.5607416823
Au 2.5515190939 4.1354198443 3.5452992089
Au 3.8035218372 1.9781415511 10.8219536298
Au 3.2300926673 6.7290049755 2.0589650337
Au 3.0800085093 6.6513305900 5.1819007873
Au 3.5574827474 1.8538748446 4.9862691948
Au 2.5789055452 9.2590678167 3.3646648123
Au 2.3930033462 4.2017202099 6.6990274185
Au 5.7206562592 6.7033991694 9.3033510766
Au 4.8871506587 4.0587182690 8.0697963934
Au 5.9598278451 1.8833754014 6.5047472104
Au 5.2191326975 4.3382108175 10.9141349096
Au 6.3593064295 1.7911083919 9.3427872766
Au 5.3766611849 9.3663032678 10.9971080590
Au 6.0499716561 1.8153153939 3.4564929044
Au 5.0955547987 4.4948287198 5.0804186792
Au 5.3361746560 4.2220807034 2.0371187941
Au 5.7023387399 7.0829854929 6.4295489294
Au 5.7355658999 9.4761126174 8.0721900877
Au 5.1386552851 9.4930816244 2.2363405629
Au 5.4424325614 9.5716859206 4.9811486566
Au 5.7036070033 6.7966361773 0.8350268379
Au 6.3115034492 1.7274605706 0.5655894530
Au 6.0552786816 6.8710742349 3.7192428686
Au 8.0545822981 4.1502419184 9.6174615557
AuD 8.2020401140 9.0797934384 0.4997294450
AuD 8.6723139860 6.5312833364 11.0284873946
AuD 8.5549555783 1.6142953309 5.0824031896
AuD 8.4251353079 4.1073324738 6.5041801142
AuD 7.9364393984 4.1860013486 3.7103947309
AuD 8.3919070446 6.5251021315 8.0317198073
AuD 8.6203016808 6.6435021453 5.1359140893
AuD 8.4757281955 6.6841375763 2.1263468577
AuD 8.1346690672 9.2513827105 9.4307690422
AuD 8.1049421830 4.1659769614 0.8357330852
AuD 8.8397559608 1.4555479966 7.8850125422
AuD 8.2323185064 9.1636949081 6.4523793536
AuD 8.8367844848 1.4615566660 2.0023397669
AuD 8.2770920905 9.2084442582 3.5497276740
AuD 9.1338991502 1.4798551007 10.7944032052
64
i = 4
Au 0.0000000000 7.6240400000 0.7057820000
Au 0.0000000000 0.0000000000 10.9765000000
Au 0.0000000000 0.0000000000 8.0419900000
Au 0.0000000000 2.5413500000 9.5092300000
Au 0.0000000000 5.0826900000 10.9765000000
Au 0.0000000000 0.0000000000 5.1074900000
Au 0.0000000000 5.0826900000 8.0419900000
Au 0.0000000000 7.6240400000 9.5092300000
Au 0.0000000000 0.0000000000 2.1730000000
Au 0.0000000000 2.5413500000 3.6402500000
Au 0.0000000000 5.0826900000 5.1074900000
Au 0.0000000000 2.5413500000 6.5747400000
Au 0.0000000000 2.5413500000 0.7057820000
Au 0.0000000000 7.6240400000 6.5747400000
Au 0.0000000000 7.6240400000 3.6402500000
Au 0.0000000000 5.0826900000 2.1730000000
Au 2.4251844531 9.3755873344 6.9150205922
Au 3.2729450014 6.8382811834 8.2749189716
Au 2.5240918809 4.1660015142 9.7371223397
Au 2.9263939741 9.3670977664 9.8141133840
Au 3.2966827544 1.6609122291 8.2118448382
Au 2.7833442730 6.7321065409 11.2146942810
Au 3.1164205945 1.6468594818 2.5808659616
Au 2.7130020791 4.2191164927 1.0456963831
Au 2.6381496454 9.4091878140 0.8776264340
Au 2.4161379674 4.2639584283 3.9972558823
Au 3.4978996013 1.6628066053 11.1336995270
Au 2.8236982033 6.8151746442 2.4456953463
Au 2.7471258371 6.7603834079 5.3839565818
Au 2.8290795929 1.6300229142 5.4900170702
Au 2.6645375575 9.1971516757 3.7854941056
Au 2.6015641036 4.1649200782 6.9262377475
Au 5.5873365288 7.1024181445 9.9617189804
Au 5.1976888423 4.3352825335 8.4598988406
Au 5.7362560905 1.7282542762 6.8029255115
Au 5.1708399974 4.3256670636 11.4410908828
Au 6.2704155809 1.9175555035 9.6018123292
Au 5.5986146147 9.5551444275 11.1603034348
Au 5.6314505896 1.8236886283 4.0386163774
Au 5.1040514100 4.3505502425 5.6238082964
Au 5.3246804048 4.2991535620 2.6644022311
Au 5.6433607714 6.9166805988 6.8340059534
Au 5.1998176838 9.5487235359 8.2071808193
Au 5.1769530429 9.5756634035 2.4330285263
Au 5.3777811748 9.5501453690 5.4177043703
Au 5.4080873631 6.8836383235 1.0135710538
Au 6.3079344197 2.0338638273 0.9362759890
Au 5.4148556972 7.0575878496 3.9264931972
AuD 7.7484348424 4.6561734729 9.7942546439
AuD 8.2641208671 9.9413680384 0.9958980101
AuD 8.4563060123 7.2347941407 11.3711679906
AuD 8.8040587663 1.8216414967 5.5006350371
AuD 7.9271779017 4.4732054947 6.7271413613
AuD 8.0643231177 4.5629908621 3.9938805917
AuD 8.3032033644 7.2006273839 8.3054417423
AuD 8.0469760954 7.1705419009 5.4009133960
AuD 8.1514859227 7.1879997388 2.5578680109
AuD 8.6529086028 9.9009757989 9.6296961447
AuD 7.9996452547 4.4082865593 0.9679201926
AuD 9.1152792152 2.2291799060 8.3343221787
AuD 8.1228498588 9.5817319129 6.7623456635
AuD 8.8531661687 2.0780662745 2.6269328683
AuD 8.7281163311 9.6868628553 3.8342147908
AuD 8.9349739215 2.1824115697 11.1162316488
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