How can I add 272.06(sum 272.06 to the energy value in the properties) to energy in the top line by simple one line code to large clusture
Amitcuhp opened this issue · 1 comments
55
Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3:energies:R:1 Energy=-47.004771 eV=T energy=-272.0659427345163 free_energy=-272.0659427345163 pbc="F F F"
Na 0.86364636 1.57812167 -2.18684227 -0.00109982 -0.00089096 0.00315033 -3.41207940
Na 2.02204820 2.25161453 0.29239011 -0.00883164 0.00056004 0.00687033 -4.67235435
Na 2.16881205 2.05651489 -0.81436795 -0.00250120 0.00091068 -0.00663141 -4.67237035
Na 1.18067198 2.24384074 -1.33712900 0.00517875 0.00717914 0.00100301 -4.67237169
Na -0.63997632 2.19533722 -0.63110435 0.00200118 -0.00425127 0.00164094 -3.41209255
Na 0.90890203 1.20186707 -1.16572989 -0.00280419 0.00532541 -0.00654315 -7.06116635
Na 2.69216839 1.40404231 -0.04962184 0.02173881 0.00016219 0.00286750 -4.67236183
Na -0.64627451 1.14204885 -1.02669889 0.01855016 0.01686871 0.01851100 -4.67239222
Na 1.19011066 0.52321876 -1.97155977 0.00057942 0.00548648 -0.01021530 -4.67228224
Na 0.10550238 1.89459571 -1.41814906 0.00084719 -0.00381055 -0.00281982 -4.67242921
Na 0.43842073 -0.22926985 -1.57994659 0.00136771 0.00126323 0.00160386 -4.67245124
Na -0.79301085 1.33727705 0.08019330 0.00692566 -0.00353563 -0.00279138 -4.67236207
Na -0.78718413 0.27385028 -0.31190345 -0.00434216 -0.00472311 0.00442282 -4.67232279
Na 0.99614157 0.47588599 0.80426980 0.00019905 0.01540941 0.00171245 -7.06121974
Na -0.27303877 1.34206056 1.08733340 0.00011782 0.00070267 0.00378639 -4.67238746
Na -0.62847218 0.08430324 -1.40948095 -0.00059519 0.00054557 0.00147847 -3.41204690
Na 0.17064184 1.50495764 -0.40181675 -0.02848364 -0.00564580 -0.01621290 -7.06161847
Na 0.67740403 1.50956084 0.57977885 -0.00763431 0.01305644 0.01640567 -7.06141632
Na 0.99604557 0.47591205 0.80418967 0.00878027 0.03677974 0.06941770 -7.06246103
Na 1.85103404 1.39634308 -1.67913266 -0.00013937 -0.00009266 -0.00405013 -4.67241176
Na 1.73446106 0.17291627 0.04041680 0.00407331 -0.00153765 -0.00918292 -7.06143340
Na 1.51301737 -0.52693701 -1.72959828 0.00029979 -0.00546992 -0.00314927 -3.41200768
Na 0.05401403 0.28155283 1.31769487 -0.00648140 0.00116106 0.00139537 -4.67236738
Na 0.99604557 0.47591205 0.80418967 0.00878027 0.03677974 0.06941770 -7.06246103
Na 1.46670008 1.90706004 1.21850229 -0.00046936 0.00623599 -0.00085697 -4.67233006
Na 2.55126113 0.53571217 0.66509619 -0.00194351 -0.00112889 -0.00035625 -4.67233183
Na 2.69806295 0.34062512 -0.44170481 -0.00222511 0.00079260 0.00057867 -4.67245435
Na -0.13199336 2.21030780 0.37268317 -0.00197369 0.00137359 0.00265287 -4.67240398
Na 0.99604557 0.47591205 0.80418967 0.00878027 0.03677974 0.06941770 -7.06246103
Na 2.03710096 -0.53243071 -0.73411187 0.00308901 -0.00101167 -0.00197997 -4.67237459
Na 0.39215155 2.20489941 1.36824523 0.00233747 -0.01435696 -0.01509974 -3.41209379
Na 0.41064598 -1.21075591 0.10874498 -0.00059049 -0.00707510 -0.00140736 -3.41206480
Na 1.21863339 1.84535196 -0.32287808 0.00031406 0.00484534 0.00528004 -7.06146548
Na 0.68643432 -0.16747765 -0.03850597 0.01088705 -0.00341485 -0.02240005 -7.06136267
Na 1.48177959 -0.87697301 0.19194542 0.00001972 0.00601112 0.00498680 -4.67240254
Na -0.26370256 -0.37863296 0.45295167 -0.01210330 0.00305186 -0.00073641 -4.67233353
Na -0.91995426 0.47176629 0.78762275 -0.00108466 -0.00392258 0.00166890 -3.41202944
Na 1.22777494 0.16830542 -0.94130290 -0.01755172 -0.00132628 0.03000281 -7.06133514
Na 0.99604557 0.47591205 0.80418967 0.00878027 0.03677974 0.06941770 -7.06246103
Na 0.71498841 1.15459891 1.61011524 -0.00153051 0.00379268 -0.00248538 -4.67243012
Na 1.49442213 2.88866871 -0.47018824 -0.00203612 -0.00370912 -0.00044805 -3.41206033
Na 0.03311784 0.65862137 0.29478301 0.00008574 0.00592482 -0.00750927 -7.06126391
Na 2.82504435 1.20618186 -1.14914117 -0.00122458 0.00115514 0.00215139 -3.41205329
Na 2.17819019 0.33587935 -1.44884275 0.00165523 -0.00278371 -0.00227842 -4.67227211
Na 1.79948754 -0.21677863 1.05671318 0.00569022 -0.00770154 0.00119627 -4.67233000
Na 2.54504085 -0.51749742 0.26957793 -0.00135083 -0.00039188 0.00475624 -3.41205969
Na 1.72886749 1.20942942 0.42253480 -0.01076587 -0.00776722 0.00696611 -7.06121271
Na 0.11133938 0.83115916 -1.81027222 -0.00334590 0.00268621 -0.00499022 -4.67238720
Na 2.53357612 1.59342018 1.04800222 0.00179006 0.00255676 -0.00217301 -3.41204576
Na 0.95253667 0.83891963 -0.18072666 0.00811409 -0.00728716 -0.00617682 -6.21355010
Na 1.04131731 0.09970361 1.82535307 0.00720225 -0.00216297 0.00583532 -3.41205920
Na 1.87195690 1.01925127 -0.65624703 -0.00789099 -0.00466256 0.00291142 -7.06132955
Na 0.17619642 0.46848003 -0.78401879 0.01095855 -0.00974251 -0.00279974 -7.06146824
Na -0.11686489 -0.57373666 -0.65387766 -0.00248716 0.00224791 0.00120585 -4.67241161
Na 0.72423665 -0.56610410 0.97576557 0.00810947 0.00213273 -0.00448133 -4.67222230
55
Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3:energies:R:1 Energy=-47.004771 eV=T energy=-272.026088560666 free_energy=-272.026088560666 pbc="F F F"
Na 0.78669323 1.58866331 -2.17455167 0.14525328 -0.26323980 -0.53509492 -3.41153556
Na 1.96775066 2.29270488 0.28134106 0.23203043 0.11697440 -0.22520116 -4.67415016
Na 2.09980751 2.11436975 -0.83234348 -0.12663029 -0.02846175 0.21360804 -4.66948157
Na 1.09238146 2.25999617 -1.32966918 0.11990219 0.04967243 0.18642523 -4.67612462
Na -0.70879535 2.12870396 -0.58736342 0.47523876 -0.02729661 0.04000884 -3.41490069
Na 0.86741328 1.20523291 -1.16076135 0.65743020 -0.16400327 -0.38760378 -7.04877510
Na 2.66590582 1.47747609 -0.08398019 0.37144034 0.24076884 0.37390236 -4.66882075
Na -0.67762131 1.08063709 -0.98844817 0.21077886 -0.60214528 -0.34838786 -4.67341911
Na 1.16461436 0.54406974 -1.97805046 -0.12490173 0.18628366 0.01732160 -4.66994289
Na 0.03320618 1.86713581 -1.39430123 -0.37790960 0.08785564 0.44290907 -4.66549855
Na 0.45704322 -0.24258270 -1.57630188 -0.23074308 0.23292616 0.03820999 -4.67446578
Na -0.80509270 1.26026096 0.11863514 -0.16046802 -0.16671038 0.12600800 -4.67613880
Na -0.76185776 0.19792946 -0.27818617 -0.37661530 -0.05045995 -0.18124428 -4.66498469
Na 1.03176978 0.47313142 0.79828897 0.42936625 -0.59953863 0.86801110 -7.05840531
Na -0.26643122 1.28054299 1.11374839 0.15111135 -0.10112576 0.27637930 -4.67293423
Na -0.62214908 0.02244676 -1.38020420 0.18250135 0.23446373 -0.00492988 -3.40972231
Na 0.13996784 1.47079343 -0.38358558 -0.75364635 0.55362283 0.38385177 -7.06367629
Na 0.66571148 1.49058474 0.58871714 -0.09464102 0.28874267 0.28487129 -7.06473947
Na 1.03136324 0.47331886 0.80023193 -0.58049383 -0.18814020 0.02105895 -7.06620063
Na 1.79008947 1.44030011 -1.68897404 0.05408873 0.44037550 -0.61661771 -4.67506940
Na 1.76713335 0.20658867 0.01792710 0.60766287 -0.60414512 0.45439722 -7.06511305
Na 1.54156613 -0.49300167 -1.74930769 -0.17569654 0.14501354 -0.14377541 -3.41178739
Na 0.11401990 0.23344465 1.33227977 -0.50440219 0.04179712 -0.28540159 -4.67101363
Na 1.03136324 0.47331886 0.80023193 -0.58049383 -0.18814020 0.02105895 -7.06620063
Na 1.44943142 1.91930248 1.21531700 0.16422419 -0.05086797 0.07437307 -4.67459336
Na 2.57799928 0.60165339 0.63368126 0.10460672 -0.34344286 -0.48837510 -4.67091392
Na 2.71217768 0.41926999 -0.48171960 0.07538365 0.21090761 -0.02493230 -4.66939086
Na -0.17575664 2.15490466 0.40407241 -0.18951972 0.36840817 -0.03687982 -4.67900513
Na 1.03136324 0.47331886 0.80023193 -0.58049383 -0.18814020 0.02105895 -7.06620063
Na 2.08462218 -0.48279420 -0.76779231 -0.04282637 0.24460212 0.36494813 -4.67209369
Na 0.36952494 2.17255732 1.38713542 -0.27578881 -0.39873625 0.09373478 -3.41458670
Na 0.50877444 -1.23303462 0.10458067 -0.18021722 -0.47769330 0.03061016 -3.41086705
Na 1.17059364 1.85551927 -0.32056598 0.26273633 0.72167845 -0.22455212 -7.07952180
Na 0.73565630 -0.18094597 -0.04222959 -0.46658964 0.27420808 0.64549027 -7.05236325
Na 1.56560740 -0.85726101 0.16632592 0.18193261 0.35085082 0.10294217 -4.67056838
Na -0.19535898 -0.43887467 0.47358532 0.34380069 0.67976830 -0.39815443 -4.67398078
Na -0.88239923 0.38386095 0.82020040 0.28001300 0.02544567 0.37392773 -3.41070586
Na 1.24179548 0.18680315 -0.95238548 -0.09687608 -0.58722261 -0.22018695 -7.05487123
Na 1.03136324 0.47331886 0.80023193 -0.58049383 -0.18814020 0.02105895 -7.06620063
Na 0.73976995 1.13392214 1.61707980 -0.07603502 -0.05203417 -0.14990068 -4.67402042
Na 1.39965937 2.91614673 -0.46723412 -0.23368506 -0.75711097 0.21514987 -3.41364790
Na 0.05187468 0.61515568 0.31111577 0.12095950 -0.46196103 0.32941639 -7.06298182
Na 2.78757999 1.29976676 -1.19081473 -0.37575702 -0.51421468 0.52787089 -3.40764008
Na 2.17351519 0.39700805 -1.47517034 0.06587412 0.08896647 -0.26164672 -4.66924391
Na 1.86855527 -0.18716900 1.03316586 0.29972424 0.11081265 -0.65549061 -4.67654114
Na 2.61257596 -0.44782900 0.22703075 -0.19726235 0.04991793 0.05378465 -3.41276894
Na 1.72400118 1.23914939 0.40927329 0.03534089 -0.17611916 0.00285107 -7.06347753
Na 0.07385242 0.80564361 -1.79285504 0.15225202 -0.17599590 0.23038656 -4.66869186
Na 2.52676754 1.65300821 1.02250611 -0.31539357 0.09077124 -0.33581985 -3.41173405
Na 0.95254864 0.83598418 -0.18192774 0.17437302 1.21421287 0.02517219 -6.18746713
Na 1.11675385 0.09169651 1.81653746 -0.12353138 0.05972797 0.07762995 -3.41501403
Na 1.85389631 1.06352319 -0.67405063 -0.46830067 -0.24431420 0.17143995 -7.05387822
Na 0.17855180 0.43787725 -0.76983030 0.21143603 0.17126417 -0.58574639 -7.05360607
Na -0.06289080 -0.61430894 -0.64085958 -0.27195765 -0.46142548 0.03431828 -4.66934292
Na 0.81390639 -0.58382768 0.96874382 -0.20537012 0.29906370 0.04117513 -4.67518401
55
Lattice="20.0 0.0 0.0 0.0 20.0 0.0 0.0 0.0 20.0" Properties=species:S:1:pos:R:3:forces:R:3:energies:R:1 Energy=-47.004771 eV=T energy=-271.98434756440173 free_energy=-271.98434756440173 pbc="F F F"
Na 0.60847616 1.57304948 -2.15918216 0.02935884 0.30340471 -0.25957587 -3.40994230
Na 1.89991629 2.35951528 0.22405544 0.11250853 -0.24481932 -0.32304378 -4.66765922
Na 1.96588683 2.18495313 -0.90339487 -0.19576868 0.07920588 0.61714325 -4.67410599
Na 0.92447482 2.26601855 -1.32973974 0.10888343 0.34867097 0.00811991 -4.66756261
Na -0.81181131 2.01931325 -0.46538743 0.22159921 -0.35128421 -0.15320891 -3.41458461
Na 0.78824536 1.20245959 -1.15353993 -0.70052683 -0.52755489 0.63153939 -7.06207408
Na 2.62478684 1.59817841 -0.19056969 -0.20844618 -0.44072679 -0.69044790 -4.67003865
Na -0.74048564 0.97498645 -0.87837089 0.13809326 -0.24202702 -0.05930543 -4.66416486
Na 1.06647430 0.55912709 -1.98701768 -0.13603725 0.52210378 -0.91367765 -4.66656296
Na -0.10677917 1.80400299 -1.31985548 -0.22960041 -0.14150310 -0.17685501 -4.67707867
Na 0.43826267 -0.26656094 -1.54968001 -0.69044126 0.14634622 0.79195783 -4.67920458
Na -0.80714831 1.14323152 0.23937454 0.25755978 -0.35187070 0.10566544 -4.68055648
Na -0.72523260 0.08685913 -0.16686708 0.29510130 0.29609157 -0.16667535 -4.66367449
Na 1.12058986 0.47461001 0.79238455 0.23696402 1.04611935 -0.31433345 -7.06281949
Na -0.20666358 1.19679581 1.19710994 0.00210472 -0.12550409 -0.07459660 -4.67330017
Na -0.63884914 -0.07352586 -1.27852405 -0.05127966 0.16214707 -0.11806696 -3.41092431
Na 0.08828136 1.41517922 -0.32147109 -0.67119495 0.37188578 -0.20021281 -7.04843513
Na 0.67237505 1.47073375 0.61257934 0.66134312 -0.96660613 0.25063859 -7.05525650
Na 1.11052683 0.47594710 0.79367167 0.34030300 0.24895047 -0.40285535 -7.05521028
Na 1.65271028 1.49678429 -1.75074444 -0.19729721 0.04013173 0.85107778 -4.66801344
Na 1.81842622 0.26039029 -0.03977207 0.02293193 -0.75620097 0.03139671 -7.05704330
Na 1.51475232 -0.45096467 -1.79737753 0.59535151 0.25025368 0.16778921 -3.41204603
Na 0.25524702 0.18411036 1.38328189 -0.31684392 -0.78464817 -0.00239194 -4.66779575
Na 1.11052683 0.47594710 0.79367167 0.34030300 0.24895047 -0.40285535 -7.05521028
Na 1.46599359 1.94546967 1.18491977 0.25059955 0.13396091 0.33917376 -4.67478985
Na 2.64478930 0.70970390 0.50722566 0.00451595 -0.44010325 1.10305591 -4.66232040
Na 2.71229051 0.53591937 -0.60097928 0.32400496 0.23134169 -0.37257811 -4.66380864
Na -0.21696107 2.07917502 0.48615698 -0.82263103 0.22440801 0.15039530 -4.67200769
Na 1.11052683 0.47594710 0.79367167 0.34030300 0.24895047 -0.40285535 -7.05521028
Na 2.12913230 -0.40396129 -0.85231918 -0.44790965 0.21976042 0.32276202 -4.67432247
Na 0.37958826 2.12233087 1.43427268 0.50059533 0.25412397 0.02400734 -3.41117011
Na 0.66735724 -1.25750850 0.12008622 -0.49962068 -0.15754300 -0.14743100 -3.41093434
Na 1.09612972 1.87067650 -0.32711102 0.26542052 -0.42846187 -0.45893057 -7.04909263
Na 0.81135864 -0.19006284 -0.03202584 0.25742727 -0.10321832 -0.48671705 -7.06866884
Na 1.69340005 -0.81334217 0.11564879 0.34877529 0.42421479 0.06767719 -4.66666652
Na -0.06493816 -0.50965082 0.53465462 0.16951974 0.22882839 0.14100081 -4.67029268
Na -0.77653641 0.25947503 0.94118512 0.14591877 0.33294935 -0.05774587 -3.41405224
Na 1.23231196 0.20903579 -0.97402726 -0.56761611 -1.05974927 0.89797812 -7.06780503
Na 1.11052683 0.47594710 0.79367167 0.34030300 0.24895047 -0.40285535 -7.05521028
Na 0.84083990 1.11520906 1.63308020 -0.04790713 0.34717494 -0.55538747 -4.67334946
Na 1.24245082 2.93806950 -0.48037824 -0.19960752 -0.10617856 -0.31059143 -3.40925727
Na 0.10500983 0.55532775 0.37042221 -0.71660815 0.10207928 0.18345487 -7.07219715
Na 2.67726364 1.42305078 -1.30328197 0.45085254 -0.81123478 0.18210368 -3.41117032
Na 2.11099536 0.47815777 -1.55732216 0.17752619 0.17052152 -0.36277891 -4.67051296
Na 2.00984299 -0.12662671 0.96230942 0.64815331 0.06444889 -0.40253589 -4.66557325
Na 2.71419551 -0.34272434 0.10464735 -0.12982016 0.35412542 0.29306130 -3.40982302
Na 1.73575154 1.28717371 0.35995898 -0.31739298 0.46188997 -0.06168128 -7.05106164
Na -0.02300870 0.75225478 -1.73267236 0.12206459 -0.28228719 0.90652009 -4.67757455
Na 2.54497349 1.75489867 0.91918582 -0.10517761 -0.10822104 0.07110485 -3.40899046
Na 0.95477965 0.84175609 -0.18043685 -0.74679836 -1.45754823 0.28473031 -6.21745934
Na 1.29632366 0.10557380 1.80327640 0.03430427 -0.38441775 -0.35275957 -3.40803217
Na 1.80348303 1.11754672 -0.73042923 0.35638234 1.69498188 -0.66427745 -7.05846262
Na 0.16667010 0.39266637 -0.71477904 1.25191492 0.19520477 -1.62862904 -7.07367483
Na 0.00696135 -0.67327142 -0.58461978 0.17868496 -0.74310706 0.22434805 -4.66893633
Na 0.97611882 -0.58985602 0.97102927 0.14715717 0.10323691 -0.00524228 -4.66635841
this is really an ASE question. you load up the EXTXYZ file into an ASE list of atoms objects, modify whatever property you want, and then write out the list as an EXTXYZ file again