wiki:H2O64

H2O64

64-molecule heavy water (D2O), PBE exchange-correlation, ground state calculation and Born-Oppenheimer molecular dynamics simulation.

Pseudopotentials

Input files

h2o64.i
unit cell definition and atomic positions (attachment:h2o64.i)
# H2O64 - from PBE400-s0000-md120.xml
set cell  23.46000000   0.00000000   0.00000000   0.00000000  23.46000000   0.00000000   0.00000000   0.00000000  23.46000000
species oxygen O_HSCV_PBE-1.0.xml
species hydrogen D_HSCV_PBE-1.0.xml
atom O1 oxygen  -6.48337908 6.01757097 12.37774040   -0.00018626 -0.00020031 0.00028804  
atom O2 oxygen  23.13620027 2.61155301 25.49658173   -0.00000852 0.00006359 -0.00023066  
atom O3 oxygen  -28.79530384 23.73288427 -33.09468503   -0.00018165 0.00012688 -0.00011929  
atom O4 oxygen  13.16352729 -9.21037044 -0.60382285   0.00007618 -0.00022711 0.00007599  
atom O5 oxygen  6.66609866 -22.47163884 -5.68002479   0.00027201 -0.00000949 -0.00049678  
atom O6 oxygen  8.01875291 16.93359926 5.23223206   0.00009179 -0.00023123 0.00036264  
atom O7 oxygen  -4.61485622 -29.13618554 -18.04026819   -0.00001565 0.00043375 -0.00028638  
atom O8 oxygen  2.78492012 -14.69141749 13.53605350   -0.00007130 -0.00043688 0.00022492  
atom O9 oxygen  2.61394758 4.40059778 -6.43900309   -0.00032157 -0.00002571 -0.00039207  
atom O10 oxygen  0.40775540 7.98484209 8.11656754   0.00015325 0.00024751 0.00020699  
atom O11 oxygen  13.17840362 -14.44054701 10.99567824   -0.00006651 0.00010000 0.00000287  
atom O12 oxygen  -13.19795332 -2.55545972 13.06971282   0.00027796 -0.00012941 -0.00010469  
atom O13 oxygen  2.32510797 -9.79822461 -21.54192141   -0.00010638 0.00039477 0.00012161  
atom O14 oxygen  -5.30059909 -9.16828243 -2.45729976   -0.00018228 0.00002969 -0.00033938  
atom O15 oxygen  13.31859014 -11.98842145 4.14310527   -0.00049884 -0.00028788 0.00021702  
atom O16 oxygen  -6.98789469 9.49975207 -7.01876185   -0.00006689 0.00025139 -0.00007766  
atom O17 oxygen  -13.79139500 -14.61687960 -27.73505694   -0.00000053 0.00010530 0.00021683  
atom O18 oxygen  -19.92421666 -2.75646034 14.85311542   -0.00020692 -0.00014864 0.00011536  
atom O19 oxygen  7.38139414 -16.22328712 0.19736442   -0.00035119 -0.00035204 0.00005071  
atom O20 oxygen  5.89714230 17.68761400 -22.94967014   0.00008105 -0.00013530 -0.00001100  
atom O21 oxygen  2.46316311 1.82036862 12.74557389   -0.00020684 0.00029185 -0.00013774  
atom O22 oxygen  -9.90361701 -4.95177700 2.29604219   0.00033193 0.00010942 -0.00030831  
atom O23 oxygen  -13.81353707 -10.70559375 7.67834275   0.00015296 0.00000252 -0.00036292  
atom O24 oxygen  18.58913749 -13.36809869 4.52489240   0.00035211 -0.00015072 -0.00004291  
atom O25 oxygen  20.48569855 14.38870676 2.07716713   0.00003420 -0.00049658 -0.00044290  
atom O26 oxygen  6.68722761 13.02072680 -30.12532703   -0.00001791 0.00019979 0.00016304  
atom O27 oxygen  12.81727313 -21.72429916 -10.28086853   0.00010093 -0.00027268 0.00013013  
atom O28 oxygen  10.66103836 3.70706566 -14.52621439   0.00006731 0.00033141 -0.00025626  
atom O29 oxygen  -4.81856258 6.48017453 -3.65040043   0.00005855 -0.00005019 0.00018356  
atom O30 oxygen  -10.80303056 -0.60212400 22.05932398   0.00033800 0.00005618 -0.00014052  
atom O31 oxygen  4.41605858 -1.01635028 0.91257900   0.00018235 0.00004108 0.00025551  
atom O32 oxygen  22.69748710 -0.71004283 -1.96930837   -0.00010054 0.00005055 0.00037268  
atom O33 oxygen  -1.15007142 23.06255209 9.74205238   0.00001609 0.00012439 0.00005821  
atom O34 oxygen  -13.41851173 -2.82191889 18.12783535   -0.00026696 0.00004178 0.00015451  
atom O35 oxygen  4.05007591 -2.42035208 -17.77633502   -0.00001804 -0.00009302 0.00004897  
atom O36 oxygen  7.54178722 6.72558992 -40.39453176   -0.00035241 -0.00007099 -0.00007025  
atom O37 oxygen  -10.78855453 -1.22034715 5.74284370   -0.00027409 0.00005169 0.00001517  
atom O38 oxygen  1.47903850 11.74909104 17.40097322   -0.00015906 0.00013073 0.00011325  
atom O39 oxygen  7.69059164 9.92671767 -11.65453590   0.00017031 0.00006109 0.00006728  
atom O40 oxygen  -16.38066533 -7.53270112 12.47868118   0.00037297 0.00023394 0.00013230  
atom O41 oxygen  14.22221123 4.03353796 -2.29022304   -0.00015833 0.00008894 0.00014509  
atom O42 oxygen  -9.68549415 16.85604700 16.00473905   -0.00014806 -0.00007353 0.00021483  
atom O43 oxygen  -5.15430331 -4.69429230 -8.35319749   0.00001299 0.00019975 -0.00014625  
atom O44 oxygen  -11.06340740 -11.35184974 15.71345993   -0.00017955 0.00031798 0.00033635  
atom O45 oxygen  -7.57465605 26.43728094 4.59889070   0.00037902 -0.00028111 -0.00048220  
atom O46 oxygen  12.87827708 -5.28482258 -14.60822266   -0.00038806 -0.00010446 0.00016424  
atom O47 oxygen  -3.74089534 -0.89664731 3.38569457   0.00036579 -0.00023889 -0.00027776  
atom O48 oxygen  -20.14280677 -18.80013515 -17.70249944   -0.00012395 0.00026479 0.00009351  
atom O49 oxygen  -39.01876685 2.28943452 -24.17094618   -0.00017543 0.00029185 -0.00011293  
atom O50 oxygen  32.37097510 16.01546964 -3.14319745   0.00009554 -0.00009792 -0.00011087  
atom O51 oxygen  11.41950774 4.03963238 -6.13532490   -0.00027745 -0.00013783 0.00003076  
atom O52 oxygen  -2.00726609 2.73881292 18.12641735   0.00009723 -0.00028508 0.00009961  
atom O53 oxygen  19.90791953 -10.34381207 -6.94163309   0.00004223 0.00030052 -0.00023282  
atom O54 oxygen  0.07293669 -8.55813391 12.56383693   -0.00023401 -0.00002456 -0.00019448  
atom O55 oxygen  18.01942075 -3.35004874 -0.57174591   0.00000293 -0.00010904 -0.00000677  
atom O56 oxygen  23.49990051 -5.35547828 17.34451837   0.00026962 -0.00031541 0.00000800  
atom O57 oxygen  2.67738475 32.49137080 -24.49757479   0.00008795 -0.00017993 0.00007550  
atom O58 oxygen  5.18902487 1.41220069 -14.61484799   -0.00016095 0.00007984 0.00011208  
atom O59 oxygen  -2.11586701 -15.85396428 -22.91990179   0.00019782 -0.00012659 -0.00002937  
atom O60 oxygen  -27.36656162 -13.21227906 10.47519120   -0.00023023 -0.00021802 0.00005182  
atom O61 oxygen  -3.86617346 4.42003900 -15.45610732   -0.00016347 0.00014160 -0.00031048  
atom O62 oxygen  -6.02892743 -7.12590651 33.47308208   0.00022958 -0.00012832 -0.00006150  
atom O63 oxygen  -20.88273593 -8.14238763 31.67424996   -0.00028552 0.00003562 0.00025271  
atom O64 oxygen  12.28394914 6.56642081 25.70189546   0.00029154 -0.00003579 0.00033402  
atom H1 hydrogen  -5.91447931 7.18957751 13.81423572   -0.00024140 0.00072771 0.00044863  
atom H2 hydrogen  -8.14493074 6.55296185 11.86788898   0.00064690 -0.00073089 0.00044222  
atom H3 hydrogen  24.65643943 2.70115163 26.58544242   0.00075463 0.00056977 -0.00079308  
atom H4 hydrogen  22.03898946 1.40094598 26.47816242   -0.00065831 0.00014518 -0.00019044  
atom H5 hydrogen  -27.57462232 24.54186544 -31.89121949   -0.00074327 -0.00078928 0.00051190  
atom H6 hydrogen  -27.79753272 23.84455906 -34.73322301   -0.00019825 -0.00018837 0.00062626  
atom H7 hydrogen  12.64884566 -10.31410854 0.93678639   -0.00038598 -0.00010662 0.00136083  
atom H8 hydrogen  11.72930182 -8.79258066 -1.71155072   0.00015667 0.00034373 -0.00030316  
atom H9 hydrogen  5.48562314 -21.02770733 -6.16489387   0.00033679 -0.00034083 0.00016348  
atom H10 hydrogen  6.92493700 -22.22960865 -3.78607531   0.00021459 -0.00060907 0.00088114  
atom H11 hydrogen  7.16520394 17.02103776 3.51240924   -0.00038590 0.00055522 -0.00085378  
atom H12 hydrogen  9.69143156 17.76257175 5.01240802   -0.00086278 0.00003916 0.00043855  
atom H13 hydrogen  -4.26104823 -27.36835214 -18.74080232   0.00082940 -0.00016694 0.00070767  
atom H14 hydrogen  -3.99638978 -30.10169188 -19.45111249   0.00025077 0.00052655 0.00009609  
atom H15 hydrogen  1.58724758 -14.52689069 12.09015359   -0.00072610 -0.00034599 0.00077478  
atom H16 hydrogen  4.52936081 -14.44419643 12.74825950   -0.00047540 0.00014468 0.00031527  
atom H17 hydrogen  2.42435127 5.99388691 -7.42171100   -0.00003012 0.00044468 0.00018965  
atom H18 hydrogen  0.93414815 3.81263784 -5.74792554   0.00049747 0.00225019 -0.00106027  
atom H19 hydrogen  -0.81117381 6.62526733 8.30614388   -0.00034381 0.00054706 0.00019400  
atom H20 hydrogen  -0.80854693 9.46485563 8.24675890   0.00017840 -0.00011316 0.00008044  
atom H21 hydrogen  11.53195341 -15.14387185 10.57818920   -0.00004266 0.00025871 0.00002025  
atom H22 hydrogen  12.74545359 -13.12115693 12.18030671   -0.00024822 -0.00036266 0.00057134  
atom H23 hydrogen  -12.41540942 -1.53426315 11.76894698   0.00093394 -0.00089457 0.00072464  
atom H24 hydrogen  -12.37045864 -1.95264697 14.56062011   0.00056756 -0.00023990 -0.00025721  
atom H25 hydrogen  0.50369434 -9.37585033 -21.33324048   0.00028115 0.00006922 0.00024456  
atom H26 hydrogen  3.11721043 -8.31883349 -22.29283368   -0.00068918 0.00035330 -0.00039450  
atom H27 hydrogen  -7.07345500 -9.59252235 -2.48384439   0.00106755 0.00041214 0.00020668  
atom H28 hydrogen  -4.59390205 -9.32847641 -4.20232701   0.00056297 -0.00034459 0.00000272  
atom H29 hydrogen  12.60523863 -13.64256452 3.62352383   0.00050311 -0.00078851 -0.00073836  
atom H30 hydrogen  12.22002427 -11.49863912 5.52521789   0.00129565 -0.00019353 -0.00080537  
atom H31 hydrogen  -5.69110583 10.83471193 -7.18122204   -0.00002502 -0.00004988 -0.00138717  
atom H32 hydrogen  -8.60548598 10.37355057 -7.33291893   -0.00069163 0.00082788 -0.00048941  
atom H33 hydrogen  -14.98288344 -13.87983709 -28.97714675   -0.00096840 0.00067438 0.00050091  
atom H34 hydrogen  -13.04375918 -15.95314012 -28.78088943   0.00023155 0.00043332 -0.00093211  
atom H35 hydrogen  -20.43651888 -0.94737412 14.67766005   -0.00005201 -0.00016472 0.00025548  
atom H36 hydrogen  -18.16091112 -2.61569613 14.49051169   -0.00030188 0.00027085 0.00024125  
atom H37 hydrogen  5.62361560 -15.55377580 0.42212440   -0.00015482 0.00036927 0.00163267  
atom H38 hydrogen  8.15683514 -15.38385777 -1.33569517   -0.00021748 -0.00033537 -0.00028759  
atom H39 hydrogen  5.53910294 19.57226294 -23.08897847   -0.00011073 -0.00010790 -0.00001688  
atom H40 hydrogen  6.90249521 17.33838827 -24.47963969   -0.00046478 -0.00017479 0.00012970  
atom H41 hydrogen  3.78325696 1.89144155 11.41608074   0.00056206 0.00015033 0.00001392  
atom H42 hydrogen  3.02745724 2.87169806 14.19563640   -0.00065067 -0.00033612 -0.00026732  
atom H43 hydrogen  -8.60976592 -5.43897069 3.42761752   -0.00009624 -0.00077139 0.00044117  
atom H44 hydrogen  -9.89217553 -6.48300506 1.08576987   0.00110387 0.00147249 0.00029265  
atom H45 hydrogen  -12.85585017 -9.32093381 8.48207578   0.00066013 0.00023332 -0.00026657  
atom H46 hydrogen  -14.71198394 -9.56918686 6.42449159   0.00058156 -0.00015546 0.00032883  
atom H47 hydrogen  16.74085439 -13.08513591 4.55898096   0.00015134 -0.00098673 0.00050394  
atom H48 hydrogen  18.61101843 -14.70723375 5.72786009   0.00070902 0.00003540 -0.00062171  
atom H49 hydrogen  19.91184136 12.97667107 3.17771092   -0.00025095 0.00074047 -0.00065020  
atom H50 hydrogen  19.35184572 14.26510405 0.54421621   0.00023183 -0.00023694 -0.00002681  
atom H51 hydrogen  6.79320496 14.28698620 -31.55948428   0.00058713 0.00061718 0.00008165  
atom H52 hydrogen  4.87799561 12.86332698 -29.85992047   -0.00045742 0.00068346 -0.00077269  
atom H53 hydrogen  14.70155048 -22.31231538 -10.23719974   -0.00033569 0.00000735 0.00030499  
atom H54 hydrogen  12.57596922 -20.67008572 -8.70368661   0.00104859 -0.00015706 0.00057293  
atom H55 hydrogen  11.28120727 2.73528402 -15.92362402   -0.00061268 0.00097185 -0.00071021  
atom H56 hydrogen  12.02660285 3.26654270 -13.26326951   0.00018617 -0.00080190 0.00002990  
atom H57 hydrogen  -4.01757718 7.08006264 -2.12681334   -0.00074947 -0.00061919 -0.00076618  
atom H58 hydrogen  -6.14041577 7.61443277 -4.45071154   -0.00060216 -0.00029397 -0.00054680  
atom H59 hydrogen  -10.39944745 -1.62856982 23.49625080   0.00056460 0.00032499 -0.00069126  
atom H60 hydrogen  -9.36563370 0.72913764 22.03064492   0.00028013 0.00016054 -0.00041940  
atom H61 hydrogen  5.45340356 0.45161719 0.69284161   0.00134888 0.00044889 0.00009110  
atom H62 hydrogen  4.13675126 -1.16554486 2.82747420   -0.00039199 0.00048006 -0.00004757  
atom H63 hydrogen  23.70034463 -0.33537572 -0.29579026   -0.00014370 0.00043335 -0.00024334  
atom H64 hydrogen  23.60518482 -2.09974407 -2.57568706   -0.00068294 0.00088764 -0.00034160  
atom H65 hydrogen  -0.43808049 21.66057269 8.81035520   0.00056833 -0.00015865 0.00012205  
atom H66 hydrogen  0.14766059 23.52020757 10.78233150   0.00056671 -0.00030170 0.00018600  
atom H67 hydrogen  -12.43619901 -1.82282651 19.30737941   -0.00024139 -0.00016762 0.00053166  
atom H68 hydrogen  -14.85898522 -1.69632187 17.82118350   0.00006270 0.00036873 -0.00092565  
atom H69 hydrogen  4.64215792 -1.22709463 -16.23148489   0.00012187 -0.00096863 0.00078395  
atom H70 hydrogen  5.29093480 -3.79927488 -17.33699994   0.00040325 0.00041899 0.00041819  
atom H71 hydrogen  8.00997000 8.52095054 -40.40807316   -0.00071974 -0.00044051 0.00029963  
atom H72 hydrogen  8.52690673 5.89979913 -39.06462244   0.00035104 -0.00057269 -0.00073789  
atom H73 hydrogen  -10.42027998 -2.64877934 7.06182524   -0.00069479 0.00064778 0.00056402  
atom H74 hydrogen  -10.90338036 -2.22055218 4.06179567   -0.00007384 0.00010332 -0.00036800  
atom H75 hydrogen  2.02015200 10.79072208 18.91998133   0.00008702 0.00010501 -0.00103000  
atom H76 hydrogen  2.04302697 10.52191009 16.04204024   0.00008751 -0.00023963 0.00123263  
atom H77 hydrogen  8.46660439 10.55774201 -10.10408002   -0.00049730 0.00006563 0.00044831  
atom H78 hydrogen  7.91526689 11.13650314 -13.06681967   -0.00177280 -0.00135844 0.00069172  
atom H79 hydrogen  -17.64747609 -7.65097127 11.16177746   0.00110281 0.00054296 0.00055849  
atom H80 hydrogen  -15.86018597 -5.72254143 12.60130187   -0.00122700 -0.00080725 -0.00079587  
atom H81 hydrogen  15.97310032 4.79118021 -2.71831409   0.00051306 0.00028071 -0.00010256  
atom H82 hydrogen  13.70247688 5.01233954 -0.81648811   0.00004640 0.00122859 0.00057187  
atom H83 hydrogen  -7.90950564 17.27031618 15.74797919   0.00071705 0.00162855 0.00000365  
atom H84 hydrogen  -10.51835845 18.20636713 16.95075603   -0.00002617 -0.00083689 -0.00029598  
atom H85 hydrogen  -4.93911783 -3.08874449 -9.14679497   -0.00000197 -0.00004888 -0.00019892  
atom H86 hydrogen  -3.73055690 -4.76249337 -7.20095760   0.00026531 0.00018921 0.00065246  
atom H87 hydrogen  -12.20828174 -11.40338500 17.10136200   0.00067761 0.00048991 -0.00076298  
atom H88 hydrogen  -10.33036498 -9.52678895 15.56689654   0.00059398 0.00084253 -0.00024453  
atom H89 hydrogen  -8.59524183 25.04916846 5.30680500   -0.00015596 -0.00033329 -0.00023351  
atom H90 hydrogen  -6.38105489 26.97664002 6.10577174   -0.00079081 -0.00122077 0.00090289  
atom H91 hydrogen  11.95227280 -4.94190828 -12.88706910   -0.00031474 0.00042153 0.00039527  
atom H92 hydrogen  14.51021273 -6.34934303 -14.04971110   0.00021867 -0.00040510 -0.00032348  
atom H93 hydrogen  -3.95971241 -2.24398649 2.05733945   -0.00059532 -0.00071473 0.00000982  
atom H94 hydrogen  -5.30267405 -0.06246776 3.49513546   0.00056853 -0.00175446 0.00001738  
atom H95 hydrogen  -18.52597436 -18.02852721 -18.01912361   -0.00039723 0.00063781 0.00061088  
atom H96 hydrogen  -21.02543881 -17.41417341 -16.89064928   0.00034857 -0.00043654 -0.00036430  
atom H97 hydrogen  -38.78017138 4.07964056 -23.58506126   -0.00029660 0.00047442 -0.00021542  
atom H98 hydrogen  -37.37980059 1.48879525 -23.99525624   0.00018011 0.00062469 -0.00075884  
atom H99 hydrogen  32.74780671 17.66742021 -4.09792450   0.00006579 -0.00000632 0.00102256  
atom H100 hydrogen  31.18581071 15.01837400 -4.27963380   0.00047519 -0.00055181 0.00018592  
atom H101 hydrogen  9.85216995 3.27035576 -5.89334649   -0.00013421 0.00078971 -0.00073500  
atom H102 hydrogen  12.16263462 3.83269640 -4.36607173   0.00119463 0.00034049 -0.00099489  
atom H103 hydrogen  -3.40216586 3.85417904 18.63450765   -0.00038775 -0.00085842 0.00027130  
atom H104 hydrogen  -1.50883342 1.66525248 19.55701942   0.00027779 0.00067500 -0.00091760  
atom H105 hydrogen  21.74795593 -10.89039859 -6.92476059   0.00043446 0.00068952 -0.00019504  
atom H106 hydrogen  19.80613193 -9.19259620 -8.53621950   0.00057256 -0.00024902 0.00066310  
atom H107 hydrogen  0.95541023 -8.55447412 10.97624186   -0.00059152 0.00069491 -0.00026271  
atom H108 hydrogen  0.74652922 -7.45788280 13.84293998   0.00066740 -0.00041866 -0.00011709  
atom H109 hydrogen  18.14027342 -5.06160555 -1.19991223   -0.00008846 -0.00030056 -0.00020972  
atom H110 hydrogen  19.16961258 -2.39653472 -1.58623027   -0.00025121 -0.00039894 -0.00017470  
atom H111 hydrogen  24.00582934 -6.69532660 18.48099823   -0.00050496 -0.00066724 0.00052774  
atom H112 hydrogen  25.02719209 -4.25424795 17.13595051   0.00022658 0.00056994 0.00043846  
atom H113 hydrogen  2.29814799 34.12224248 -23.58542290   0.00017258 0.00020532 -0.00009820  
atom H114 hydrogen  1.14589081 31.61645711 -24.08591172   0.00013954 -0.00017231 -0.00022024  
atom H115 hydrogen  6.93923370 1.88589423 -13.85235100   0.00063530 -0.00018698 0.00007727  
atom H116 hydrogen  4.72527821 2.91858615 -15.74161677   0.00014331 -0.00059402 0.00061150  
atom H117 hydrogen  -3.35303171 -14.76763330 -21.97199395   0.00053356 0.00054726 0.00092332  
atom H118 hydrogen  -1.95706600 -17.39117432 -22.06537274   -0.00052558 -0.00113224 0.00035272  
atom H119 hydrogen  -29.02538156 -14.00122520 10.83780723   0.00050000 0.00008905 -0.00123278  
atom H120 hydrogen  -28.01083459 -11.51263848 10.10641428   0.00082968 0.00024335 0.00089519  
atom H121 hydrogen  -4.59401330 4.82690305 -13.74027336   -0.00069396 0.00041343 -0.00042736  
atom H122 hydrogen  -2.97676556 2.79958225 -15.15242131   -0.00029211 0.00013047 0.00009876  
atom H123 hydrogen  -5.15572374 -7.00605891 31.86757078   -0.00063952 0.00050087 0.00089072  
atom H124 hydrogen  -5.05290438 -6.41532092 34.79708666   0.00001550 0.00089459 0.00003204  
atom H125 hydrogen  -20.96841133 -9.19424008 30.20285393   0.00017290 -0.00082368 0.00041753  
atom H126 hydrogen  -20.87675474 -6.50676693 30.82998792   0.00031461 0.00020682 0.00045224  
atom H127 hydrogen  10.47882455 6.05775179 25.15091228   0.00083789 -0.00094988 -0.00050568  
atom H128 hydrogen  13.27521667 5.38710374 26.82880631   0.00070282 -0.00041994 -0.00065710  

Ground state calculation

gs.i
Qbox input file for the ground state calculation (attachment:gs.i)
set nrowmax 72
h2o64.i
set ecut 85
set xc PBE
set wf_dyn PSDA
set ecutprec 4
set scf_tol 1.e-8
run 0 200
save gs.xml
gs.r
Qbox output file for the ground state calculation (attachment:gs.r)
Ground state energy: <etotal> -1100.52155672 </etotal>

Molecular dynamics simulation

md.i
Qbox input file for a Born-Oppenheimer molecular dynamics simulation (attachment:md.i).
Thermostat: Bussi-Donadio-Parrinello, 400K. Time step 10 a.u.
set nrowmax 72
load gs.xml
set xc PBE
set wf_dyn PSDA
set ecutprec 4
set atoms_dyn MD
set dt 10
set thermostat BDP
set th_temp 400
set th_time 10000
run 10 5
save md.xml
md.r
Qbox output file for a Born-Oppenheimer molecular dynamics simulation (attachment:md.r)
Last modified at 2016-08-31T04:02:59Z Last modified on 2016-08-31T04:02:59Z

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