mirror of https://gitlab.com/QEF/q-e.git
28 lines
4.9 KiB
Plaintext
28 lines
4.9 KiB
Plaintext
#units:
|
|
# Ry = 2.1799e-18J = 13.606eV
|
|
# a0 = 5.2918e-11m,
|
|
# tau = 4.8378e-17s
|
|
# TIME: same as input trajectory
|
|
# J: Ry*a0/tau
|
|
# J_el: number * a0/tau
|
|
# J_cm: number * a0/tau
|
|
# STEP TIME J[1] J[2] J[3] J_el[1] J_el[2] J_el[3] J_cm1[1] J_cm1[2] J_cm1[3] J_cm2[1] J_cm2[2] J_cm2[3]
|
|
953008 0.920659E+02 -0.754389239478E-02 0.200600220306E-01 -0.249237166673E-01 -0.174994766712E-01 0.169902741909E-01 -0.209915954620E-01 -0.950781013814E-17 -0.717936683900E-16 -0.221202113418E-16 -0.836784310627E-18 -0.557856207085E-17 0.892569931336E-17
|
|
953040 0.920690E+02 0.552720862057E-02 0.594174322742E-02 0.115225850642E-01 0.507423421368E-02 0.399892684072E-02 0.112826190889E-01 -0.449195519792E-16 -0.564647500041E-16 0.513712802872E-16 -0.324405511729E-17 0.654874677882E-17 0.616067289563E-17
|
|
953072 0.920721E+02 -0.564261299379E-02 -0.717512176205E-02 0.278813006402E-01 0.927207712084E-02 -0.103696957231E-01 0.112253623083E-01 0.232844329914E-17 -0.498189847544E-16 0.376431666694E-16 0.511772433456E-17 0.465688659827E-17 0.194036941595E-17
|
|
953104 0.920752E+02 -0.929350872712E-02 -0.409825798927E-02 -0.994865182677E-02 -0.133780986071E-01 0.440175691620E-02 -0.199308525771E-01 0.733459639228E-16 0.465688659827E-16 -0.462778105703E-16 0.603030432550E-17 0.417179424429E-17 -0.577259901244E-17
|
|
953136 0.920783E+02 0.508706756952E-02 -0.194640611979E-02 0.109645222064E-01 -0.843969988637E-03 0.345233944245E-02 0.988664478064E-02 0.710175206237E-16 -0.741221116892E-16 0.256128762905E-16 -0.249822562303E-17 -0.261949871153E-17 -0.281353565312E-17
|
|
953168 0.920814E+02 0.171347468367E-01 -0.873525329916E-02 0.496994794911E-01 0.231044050306E-01 -0.555289676413E-02 0.307776816189E-01 0.349266494870E-16 0.356057787826E-16 -0.524627380837E-16 0.286204488852E-17 0.659725601422E-17 0.242546176993E-17
|
|
953200 0.920845E+02 0.732150084580E-02 -0.135141622996E-01 0.302916086408E-02 -0.959778949618E-02 -0.604640319943E-02 -0.862609688193E-02 0.471509768075E-16 0.601514518944E-17 -0.141646967364E-16 0.252248024073E-17 -0.455986812748E-17 -0.194036941595E-17
|
|
953232 0.920876E+02 -0.496911812565E-03 0.987131817569E-03 -0.872517735159E-02 -0.150984292850E-01 -0.914509035647E-02 -0.139911742881E-01 0.335683908959E-16 -0.298816890056E-16 0.291055412392E-17 0.533601589385E-17 -0.194036941595E-17 -0.291055412392E-17
|
|
953264 0.920907E+02 0.881096960965E-02 0.941962715571E-02 0.367823210042E-01 0.127129144967E-01 -0.152732385322E-02 0.198184512556E-01 0.562707130625E-17 -0.415239055013E-16 -0.162505938586E-16 -0.295906335932E-17 0.800402384078E-17 0.106720317877E-17
|
|
953296 0.920938E+02 0.728243593222E-02 0.681754854035E-02 0.847300232828E-02 0.276475097053E-02 0.172491017729E-01 0.190123438369E-02 0.473450137491E-16 -0.606365442483E-16 0.251277839365E-16 0.436583118588E-18 -0.824657001778E-18 0.257098947613E-17
|
|
953328 0.920969E+02 -0.185350360429E-01 0.745345540528E-02 -0.360291731230E-01 -0.142598338425E-01 0.302361766808E-02 -0.200643520802E-01 -0.446284965668E-16 0.432459833579E-16 0.270681533525E-16 0.519048818766E-17 -0.126124012037E-17 -0.674278372042E-17
|
|
953360 0.921000E+02 -0.820480871192E-02 0.572669825144E-03 -0.154038897441E-02 0.552173051983E-02 -0.937689654529E-02 0.433753710240E-02 -0.442404226836E-16 -0.195007126303E-16 0.155714645630E-16 0.223142482834E-17 0.596663595404E-17 -0.472965045137E-17
|
|
953392 0.921031E+02 0.927571796887E-02 -0.100502005774E-01 0.120375252495E-01 0.395382102579E-02 0.890958402306E-02 0.152018517256E-01 0.310459106552E-16 0.578230085952E-16 0.313369660675E-16 0.451135889208E-17 -0.180696901860E-17 0.494794201067E-17
|
|
953424 0.921062E+02 -0.147697600493E-01 -0.774267364640E-02 -0.241697223460E-01 -0.220262352377E-01 -0.539133325219E-02 -0.142864994705E-01 -0.166871769771E-16 0.634500799015E-16 0.130489843222E-16 0.681554757351E-17 -0.300757259472E-17 0.549367090890E-17
|
|
953456 0.921093E+02 -0.141346972318E-01 -0.747033871796E-02 -0.188990165573E-01 -0.596024096012E-02 -0.303742457181E-01 -0.159728284925E-01 0.208468439126E-16 -0.407477577349E-17 -0.486911450314E-16 -0.670640179387E-17 -0.596663595404E-17 -0.787062344344E-17
|
|
953488 0.921124E+02 0.217091481352E-01 -0.131458499602E-01 0.152289290682E-01 0.212762150913E-01 0.237455312163E-02 0.677718967199E-02 0.103809763753E-16 0.162505938586E-16 0.196947495719E-16 0.325011877171E-17 0.100899209629E-16 0.829507925317E-17
|
|
953520 0.921155E+02 0.761844483779E-02 0.410494544604E-03 -0.264178502264E-02 0.116282911040E-02 0.224452428520E-01 0.507163861766E-02 0.175603432143E-16 0.119332719081E-16 -0.265830609985E-16 0.780998689919E-17 0.776147766379E-18 0.126124012037E-17
|
|
953552 0.921186E+02 -0.104273052396E-01 0.216559127491E-02 -0.221283680854E-01 -0.767442630604E-02 -0.610013492405E-02 -0.174235627055E-01 -0.582110824784E-18 0.188215833347E-16 0.391954622021E-16 0.569983515934E-17 -0.970184707974E-18 0.887719007796E-17
|