mirror of https://github.com/abinit/abinit.git
394 lines
45 KiB
XML
394 lines
45 KiB
XML
<?xml version="1.0" ?>
|
|
<System_definition>
|
|
<energy>
|
|
-0.17145176621664E+02
|
|
</energy>
|
|
<unit_cell units="bohrradius">
|
|
0.65289350475074E+01 -0.65289350475074E+01 0.00000000000000E+00
|
|
0.37694824072000E+01 0.37694824072000E+01 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.12277795374000E+02
|
|
</unit_cell>
|
|
<epsilon_inf units="epsilon0">
|
|
0.25944545194808E+02 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-0.00000000000000E+00 0.25944545194808E+02 -0.00000000000000E+00
|
|
-0.00000000000000E+00 -0.00000000000000E+00 0.83739439598448E+01
|
|
</epsilon_inf>
|
|
<elastic units="hartree">
|
|
0.38489920270737E+01 0.85130115532697E+00 0.36574231850070E+00 0.35637388755659E-11 0.13108468678395E-11 -0.23621864257860E-09
|
|
0.85130114133600E+00 0.38489921748629E+01 0.36574228377957E+00 0.96727353874973E-11 0.39859728744579E-12 0.20837936983251E-09
|
|
0.36532738306622E+00 0.36532738363791E+00 0.34104608260151E+01 0.14046029648828E-11 0.42774560230686E-12 0.11114602270091E-09
|
|
0.26982532953104E-11 -0.19696012882253E-11 0.70214300253950E-11 0.71003515767218E+00 0.10891086358616E-09 0.45129645281481E-12
|
|
0.11445160263602E-10 0.79836492523119E-12 0.59610089801989E-11 0.10891080161001E-09 0.71002305840183E+00 0.37960727390954E-11
|
|
0.28439172369291E-07 0.42165770822540E-07 0.30088049363391E-07 0.45122781802332E-12 0.37961278094075E-11 0.14987595904009E+01
|
|
</elastic>
|
|
<atom mass=" 26.98154" massunits="atomicmassunit">
|
|
<position units="bohrradius">
|
|
-0.21763116825025E+01 0.37694824072000E+01 0.00000000000000E+00
|
|
</position>
|
|
<borncharge units="abs(e)">
|
|
0.38721585418735E+01 0.83266726846887E-16 0.10388462696849E-28
|
|
0.27755575615629E-16 0.38721585418735E+01 -0.59977817344921E-29
|
|
0.22788787789815E-28 0.79148256476682E-29 0.20125127950592E+01
|
|
</borncharge>
|
|
</atom>
|
|
<atom mass=" 26.98154" massunits="atomicmassunit">
|
|
<position units="bohrradius">
|
|
0.21763116825025E+01 0.37694824072000E+01 0.61388976870000E+01
|
|
</position>
|
|
<borncharge units="abs(e)">
|
|
0.38721585418735E+01 -0.27755575615629E-16 0.66108398979947E-29
|
|
-0.30531133177192E-15 0.38721585418735E+01 -0.38167701946768E-29
|
|
-0.12462618322555E-28 0.19530089260480E-29 0.20125127950592E+01
|
|
</borncharge>
|
|
</atom>
|
|
<atom mass=" 74.92159" massunits="atomicmassunit">
|
|
<position units="bohrradius">
|
|
-0.21763116825025E+01 0.37694824072000E+01 0.46175055234869E+01
|
|
</position>
|
|
<borncharge units="abs(e)">
|
|
-0.38721585418735E+01 -0.27755575615629E-16 0.16684500694939E-28
|
|
0.58286708792821E-15 -0.38721585418735E+01 0.13631322123846E-28
|
|
0.14012984643248E-44 -0.52422871172867E-29 -0.20125127950592E+01
|
|
</borncharge>
|
|
</atom>
|
|
<atom mass=" 74.92159" massunits="atomicmassunit">
|
|
<position units="bohrradius">
|
|
0.21763116825025E+01 0.37694824072000E+01 0.10756403210487E+02
|
|
</position>
|
|
<borncharge units="abs(e)">
|
|
-0.38721585418735E+01 -0.27755575615629E-16 -0.33683803289782E-28
|
|
-0.30531133177192E-15 -0.38721585418735E+01 -0.38167701946768E-29
|
|
-0.10326169467260E-28 -0.46255474564294E-29 -0.20125127950592E+01
|
|
</borncharge>
|
|
</atom>
|
|
<local_force_constant units="hartree/bohrradius**2">
|
|
<data>
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.53341200282518E-03 0.16667727393146E-17 -0.60775152097000E-19 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.10694530754587E+00 -0.26392754933841E-15 -0.52713212966095E-15
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.17213097915046E-17 0.53341200282517E-03 0.10297344175990E-19 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.24923294493592E-15 -0.10694530754587E+00 -0.18497782550126E-17
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.60775152097010E-19 0.10297344175996E-19 -0.41217293852130E-02 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.52713212966095E-15 -0.18497782550126E-17 -0.29059900966512E-01
|
|
0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.11904882875515E-02 0.35316418292885E-17 0.93864848395882E-19
|
|
-0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.35303340550257E-17 0.11904882875515E-02 0.18331837887953E-19
|
|
0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.93864848396008E-19 0.18331837887997E-19 -0.85349700253189E-03
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
</data>
|
|
<cell>
|
|
0 0 -1
|
|
</cell>
|
|
</local_force_constant>
|
|
<local_force_constant units="hartree/bohrradius**2">
|
|
<data>
|
|
0.11100279028863E+00 0.26673872960980E-15 0.52723632733284E-15 0.53341200282518E-03 0.16667727393146E-17 -0.60775152097000E-19 -0.51243067484075E-02 -0.13557470554327E-16 0.17352632301404E-19 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
0.26673872960980E-15 0.11100279028863E+00 0.16964159607751E-17 0.17213097915046E-17 0.53341200282517E-03 0.10297344175990E-19 -0.13535659452589E-16 -0.51243067484075E-02 0.13276760588551E-18 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
0.52723632733284E-15 0.16964159607751E-17 0.10151681769705E+00 -0.60775152097010E-19 0.10297344175996E-19 -0.41217293852130E-02 0.17352632301544E-19 0.13276760588555E-18 -0.64213457960111E-01 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
0.53341200282518E-03 0.16670996828803E-17 -0.60775152097010E-19 0.11100279028863E+00 0.27288022115763E-15 -0.51997741487403E-15 -0.10694530754587E+00 -0.26895626368857E-15 0.51952407488466E-15 -0.51243067484075E-02 -0.13831620055573E-16 0.57489029357029E-18
|
|
0.17209828479389E-17 0.53341200282517E-03 0.10297344175996E-19 0.27288022115763E-15 0.11100279028863E+00 -0.56234150005817E-17 -0.25589529247544E-15 -0.10694530754587E+00 0.57646072550041E-17 -0.13853431157311E-16 -0.51243067484075E-02 -0.16178694277431E-18
|
|
-0.60775152097000E-19 0.10297344175990E-19 -0.41217293852130E-02 -0.51997741487403E-15 -0.56234150005817E-17 0.10151681769705E+00 0.51952407488466E-15 0.57646072550040E-17 -0.29059900966512E-01 0.57489029357015E-18 -0.16178694277434E-18 -0.64213457960111E-01
|
|
-0.51242988711281E-02 -0.17438787273536E-16 0.17352632301544E-19 -0.10694530968920E+00 -0.29058976199497E-15 0.51952407488466E-15 0.10968863198523E+00 0.30013538976873E-15 -0.51972915721375E-15 0.11904882875515E-02 0.35316418292885E-17 0.93864848395882E-19
|
|
-0.16593236637286E-16 -0.51242988711280E-02 0.13276760588555E-18 -0.28977294540029E-15 -0.10694530968920E+00 0.57646072550040E-17 0.30013538976873E-15 0.10968863198523E+00 -0.59340385366655E-17 0.35303340550257E-17 0.11904882875515E-02 0.18331837887953E-19
|
|
0.17352632301404E-19 0.13276760588551E-18 -0.64214919737844E-01 0.51952407488466E-15 0.57646072550041E-17 -0.29059900966512E-01 -0.51972915721375E-15 -0.59340385366655E-17 0.94981814709420E-01 0.93864848396008E-19 0.18331837887997E-19 -0.85349700253189E-03
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.51242988711281E-02 -0.17756558978259E-16 0.57489029357015E-18 0.11904882875515E-02 0.35303340550257E-17 0.93864848396008E-19 0.10968863198523E+00 0.29458581942687E-15 0.52636950967058E-15
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.16867386138532E-16 -0.51242988711280E-02 -0.16178694277434E-18 0.35316418292885E-17 0.11904882875515E-02 0.18331837887997E-19 0.29458581942687E-15 0.10968863198523E+00 0.19749015220110E-17
|
|
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.57489029357029E-18 -0.16178694277430E-18 -0.64214919737844E-01 0.93864848395882E-19 0.18331837887953E-19 -0.85349700253189E-03 0.52636950967058E-15 0.19749015220110E-17 0.94981814709420E-01
|
|
</data>
|
|
<cell>
|
|
0 0 0
|
|
</cell>
|
|
</local_force_constant>
|
|
<local_force_constant units="hartree/bohrradius**2">
|
|
<data>
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
0.53341200282518E-03 0.16670996828803E-17 -0.60775152097010E-19 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00
|
|
0.17209828479389E-17 0.53341200282517E-03 0.10297344175996E-19 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-0.60775152097000E-19 0.10297344175990E-19 -0.41217293852130E-02 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
|
|
-0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00 -0.00000000000000E+00
|
|
-0.10694530968920E+00 -0.28392741445545E-15 -0.52713212966095E-15 -0.00000000000000E+00 -0.00000000000000E+00 0.00000000000000E+00 0.11904882875515E-02 0.35303340550257E-17 0.93864848396008E-19 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-0.28474423105013E-15 -0.10694530968920E+00 -0.18497782550126E-17 -0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.35316418292885E-17 0.11904882875515E-02 0.18331837887997E-19 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
-0.52713212966095E-15 -0.18497782550126E-17 -0.29059900966512E-01 0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00 0.93864848395882E-19 0.18331837887953E-19 -0.85349700253189E-03 0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
</data>
|
|
<cell>
|
|
0 0 1
|
|
</cell>
|
|
</local_force_constant>
|
|
<phonon>
|
|
<qpoint units="2pi*G0">
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
</qpoint>
|
|
<frequencies units="reciprocal cm">
|
|
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
0.60306305589450E+02 0.60306305593863E+02 0.19527117071929E+03
|
|
0.34392718305394E+03 0.35248940797053E+03 0.35980641848265E+03
|
|
0.35980641848357E+03 0.36991385953605E+03 0.36991385953696E+03
|
|
</frequencies>
|
|
<dynamical_matrix units="hartree/bohrradius**2">
|
|
0.10167021558072E+00 0.26703899508318E-15 0.98607613152626E-31 0.10554210956718E-02 0.31983964088322E-17 0.26481536735324E-33 -0.52764413542698E-02 -0.16479873021780E-16 -0.20463005659114E-33 -0.97449189588177E-01 -0.28449465006020E-15 0.00000000000000E+00
|
|
0.26703899508318E-15 0.10167021558072E+00 -0.77037197775489E-33 0.30899761915837E-17 0.10554210956718E-02 -0.90277966143152E-34 -0.17347234759768E-16 -0.52764413542697E-02 0.36111186457261E-33 -0.28449465006020E-15 -0.97449189588177E-01 0.77037197775489E-33
|
|
0.98607613152626E-31 -0.77037197775489E-33 0.10708083716740E+00 0.31296361596293E-33 0.17754666674820E-33 -0.18281701022613E-01 0.00000000000000E+00 0.00000000000000E+00 -0.53902926708148E-01 0.00000000000000E+00 -0.38518598887745E-33 -0.34897671214367E-01
|
|
0.10554210956718E-02 0.31983964088322E-17 0.24074124304840E-34 0.10167021558072E+00 0.26703899508318E-15 0.98607613152626E-31 -0.97449189588177E-01 -0.28449465006020E-15 0.00000000000000E+00 -0.52764413542698E-02 -0.16479873021780E-16 -0.38518598887745E-33
|
|
0.30899761915837E-17 0.10554210956718E-02 -0.45138983071576E-34 0.26703899508318E-15 0.10167021558072E+00 0.00000000000000E+00 -0.28449465006020E-15 -0.97449189588177E-01 0.00000000000000E+00 -0.17347234759768E-16 -0.52764413542697E-02 0.36111186457261E-33
|
|
-0.48148248609681E-34 -0.17754666674820E-33 -0.18281701022613E-01 0.98607613152626E-31 0.00000000000000E+00 0.10708083716740E+00 0.00000000000000E+00 0.00000000000000E+00 -0.34897671214367E-01 0.19259299443872E-33 0.00000000000000E+00 -0.53902926708148E-01
|
|
-0.52764492315492E-02 -0.13444106938820E-16 -0.51157514147786E-33 -0.97449187444846E-01 -0.24980018054066E-15 0.00000000000000E+00 0.10035605727732E+00 0.29446931004706E-15 0.00000000000000E+00 0.23695736651244E-02 0.69388939039072E-17 0.36111186457261E-33
|
|
-0.13444106938820E-16 -0.52764492315492E-02 0.16851887013388E-33 -0.26367796834847E-15 -0.97449187444846E-01 -0.77037197775489E-33 0.29446931004706E-15 0.10035605727732E+00 -0.77037197775489E-33 0.69388939039072E-17 0.23695736651244E-02 -0.28888949165809E-33
|
|
-0.10231502829557E-33 0.16851887013388E-33 -0.53901464930415E-01 0.00000000000000E+00 0.77037197775489E-33 -0.34897671214367E-01 0.00000000000000E+00 -0.77037197775489E-33 0.10054583417977E+00 0.28888949165809E-33 0.18055593228630E-33 -0.11745236257251E-01
|
|
-0.97449187444846E-01 -0.24980018054066E-15 0.00000000000000E+00 -0.52764492315492E-02 -0.13444106938820E-16 0.96296497219362E-34 0.23695736651244E-02 0.69388939039072E-17 0.19259299443872E-33 0.10035605727732E+00 0.29446931004706E-15 -0.98607613152626E-31
|
|
-0.26367796834847E-15 -0.97449187444846E-01 0.00000000000000E+00 -0.13444106938820E-16 -0.52764492315492E-02 -0.16851887013388E-33 0.69388939039072E-17 0.23695736651244E-02 0.24074124304840E-34 0.29446931004706E-15 0.10035605727732E+00 0.00000000000000E+00
|
|
0.00000000000000E+00 0.77037197775489E-33 -0.34897671214367E-01 0.28888949165809E-33 0.16851887013388E-33 -0.53901464930415E-01 0.28888949165809E-33 0.18055593228630E-33 -0.11745236257251E-01 -0.98607613152626E-31 0.00000000000000E+00 0.10054583417977E+00
|
|
</dynamical_matrix>
|
|
</phonon>
|
|
<phonon>
|
|
<qpoint units="2pi*G0">
|
|
0.00000000000000E+00 0.00000000000000E+00 0.50000000000000E+00
|
|
</qpoint>
|
|
<frequencies units="reciprocal cm">
|
|
0.41962551482865E+02 0.41962551482866E+02 0.41962551482866E+02
|
|
0.41962551482867E+02 0.13164744565134E+03 0.13164744565134E+03
|
|
0.36497401112376E+03 0.36497401112376E+03 0.36497401112376E+03
|
|
0.36497401112376E+03 0.36932185860207E+03 0.36932185860207E+03
|
|
</frequencies>
|
|
<dynamical_matrix units="hartree/bohrradius**2">
|
|
0.10167021418877E+00 0.26703899579409E-15 0.16966664550451E-20 0.66575777071372E-19 -0.17702730193462E-19 0.20121810172260E-19 -0.52747052035791E-02 -0.16473831511873E-16 -0.23272420977845E-18 0.97449194193885E-01 0.28449464728708E-15 0.47415473467771E-18
|
|
0.26703899579409E-15 0.10167021418877E+00 0.12057816462878E-20 -0.17702730193462E-19 0.12566981105718E-18 0.60153500270330E-19 -0.17340944355808E-16 -0.52747052035791E-02 -0.50420013204462E-19 0.28449464689092E-15 0.97449194193885E-01 -0.38973905967600E-21
|
|
0.16966664550451E-20 0.12057816462878E-20 0.11713816853277E+00 0.20121810172260E-19 0.60153500270330E-19 0.62804792960751E-18 -0.23272420977831E-18 -0.50420013204424E-19 -0.63963161802844E-01 0.47415473467780E-18 -0.38973905962592E-21 0.44954992540546E-01
|
|
0.66575777071372E-19 -0.17702730193462E-19 0.20121810172260E-19 0.10167021418877E+00 0.26703899602036E-15 0.40582119850878E-21 -0.97449194193885E-01 -0.28449465106680E-15 0.32797504215329E-18 -0.52747052035791E-02 -0.16521871605875E-16 -0.31828528756006E-20
|
|
-0.17702730193462E-19 0.12566981105718E-18 0.60153500270330E-19 0.26703899602036E-15 0.10167021418877E+00 0.11799975378505E-20 -0.28449465146296E-15 -0.97449194193885E-01 -0.48528716399143E-22 -0.17389482237917E-16 -0.52747052035791E-02 -0.65478317511785E-19
|
|
0.20121810172260E-19 0.60153500270330E-19 0.62804792960751E-18 0.40582119850878E-21 0.11799975378505E-20 0.11713816853277E+00 0.32797504215349E-18 -0.48528716349840E-22 -0.44954992540546E-01 -0.31828528757353E-20 -0.65478317511823E-19 -0.63963161802844E-01
|
|
-0.52747130808585E-02 -0.13437816534860E-16 -0.23272420977831E-18 -0.97449192050554E-01 -0.24980018194343E-15 0.32797504215349E-18 0.10035605588537E+00 0.29446931099743E-15 0.14924335850879E-19 0.45208065524186E-18 -0.87741840141818E-19 0.33502637112897E-18
|
|
-0.13438065428914E-16 -0.52747130808585E-02 -0.50420013204424E-19 -0.26367796935508E-15 -0.97449192050554E-01 -0.48528716350610E-22 0.29446931099743E-15 0.10035605588537E+00 -0.10397041976132E-19 -0.87741840141818E-19 0.89759074023070E-19 0.14140431098353E-18
|
|
-0.23272420977845E-18 -0.50420013204463E-19 -0.63961700025111E-01 0.32797504215329E-18 -0.48528716398373E-22 -0.44954992540546E-01 0.14924335850879E-19 -0.10397041976132E-19 0.11060316554514E+00 0.33502637112897E-18 0.14140431098353E-18 0.23641017587349E-17
|
|
0.97449192050554E-01 0.24980017737138E-15 0.47415473467780E-18 -0.52747130808585E-02 -0.13486354416969E-16 -0.31828528757354E-20 0.45208065524186E-18 -0.87741840141818E-19 0.33502637112897E-18 0.10035605588537E+00 0.29446931074479E-15 0.62579187364971E-21
|
|
0.26367796557536E-15 0.97449192050554E-01 -0.38973905962631E-21 -0.13486105522916E-16 -0.52747130808585E-02 -0.65478317511824E-19 -0.87741840141818E-19 0.89759074023070E-19 0.14140431098353E-18 0.29446931074479E-15 0.10035605588537E+00 -0.12021466062294E-19
|
|
0.47415473467771E-18 -0.38973905967600E-21 0.44954992540546E-01 -0.31828528755999E-20 -0.65478317511785E-19 -0.63961700025111E-01 0.33502637112897E-18 0.14140431098353E-18 0.23641017587349E-17 0.62579187364971E-21 -0.12021466062294E-19 0.11060316554514E+00
|
|
</dynamical_matrix>
|
|
</phonon>
|
|
<phonon>
|
|
<qpoint units="2pi*G0">
|
|
0.00000000000000E+00 0.50000000000000E+00 0.00000000000000E+00
|
|
</qpoint>
|
|
<frequencies units="reciprocal cm">
|
|
-0.99160335820930E+02 -0.41450758154958E+02 0.71341496713126E+02
|
|
0.93487601584818E+02 0.10284583374015E+03 0.15873892698226E+03
|
|
0.32297932212437E+03 0.33586012282341E+03 0.35904055972688E+03
|
|
0.36903777478290E+03 0.40632917544021E+03 0.41860894633677E+03
|
|
</frequencies>
|
|
<dynamical_matrix units="hartree/bohrradius**2">
|
|
0.11100054611932E+00 -0.10312727766884E-01 0.77991892596193E-21 0.11997278862809E-02 -0.32167102232977E-03 -0.15198035788522E-18 -0.59962496255197E-02 0.10598261845815E-02 0.11211048817146E-18 -0.98978258376899E-01 0.14248943989057E-01 -0.88821839524214E-02
|
|
-0.10312727766884E-01 0.12290865842390E+00 0.16110755764512E-20 -0.32167102232977E-03 0.15711615889460E-02 0.10067536031209E-18 0.10598261845815E-02 -0.72200314914443E-02 0.17334861835466E-18 0.14248943989057E-01 -0.11543152167240E+00 0.15384393887767E-01
|
|
0.77991892596193E-21 0.16110755764512E-20 0.91554365518823E-01 -0.15198035788523E-18 0.10067536031210E-18 -0.87767827084549E-02 0.11211048817156E-18 0.17334861835469E-18 -0.61731188414916E-01 -0.88821839524214E-02 0.15384393887767E-01 -0.28625401912157E-01
|
|
0.11997278862809E-02 -0.32167102232977E-03 -0.15198035788523E-18 0.11100054611932E+00 -0.10312727766884E-01 -0.10321039456885E-21 -0.98978258376899E-01 0.14248943989057E-01 0.88821839524214E-02 -0.59962496255197E-02 0.10598261845815E-02 0.13181912057669E-17
|
|
-0.32167102232977E-03 0.15711615889460E-02 0.10067536031209E-18 -0.10312727766884E-01 0.12290865842390E+00 0.15981835222714E-20 0.14248943989057E-01 -0.11543152167240E+00 -0.15384393887767E-01 0.10598261845815E-02 -0.72200314914443E-02 -0.75240144267309E-18
|
|
-0.15198035788522E-18 0.10067536031209E-18 -0.87767827084549E-02 -0.10321039456885E-21 0.15981835222714E-20 0.91554365518823E-01 0.88821839524214E-02 -0.15384393887767E-01 -0.28625401912157E-01 0.13181912057668E-17 -0.75240144267312E-18 -0.61731188414916E-01
|
|
-0.59962575027991E-02 0.10598261845815E-02 0.11211048817156E-18 -0.98978256233568E-01 0.14248943989057E-01 0.88821839524214E-02 0.10968638781592E+00 -0.10312727766884E-01 -0.23141772354084E-20 0.25138804557335E-02 -0.32167102232976E-03 0.65697338253082E-18
|
|
0.10598261845815E-02 -0.72200393687238E-02 0.17334861835469E-18 0.14248943989057E-01 -0.11543151952907E+00 -0.15384393887767E-01 -0.10312727766884E-01 0.12159450012050E+00 -0.50154465898571E-20 -0.32167102232976E-03 0.28853141583987E-02 0.17026062988206E-18
|
|
0.11211048817146E-18 0.17334861835466E-18 -0.61729726637183E-01 0.88821839524214E-02 -0.15384393887767E-01 -0.28625401912157E-01 -0.23141772354084E-20 -0.50154465898571E-20 0.85019362531193E-01 0.65697338253106E-18 0.17026062988214E-18 -0.22403179430927E-02
|
|
-0.98978256233568E-01 0.14248943989057E-01 -0.88821839524214E-02 -0.59962575027991E-02 0.10598261845815E-02 0.13181912057668E-17 0.25138804557335E-02 -0.32167102232976E-03 0.65697338253106E-18 0.10968638781592E+00 -0.10312727766884E-01 0.21324607650273E-21
|
|
0.14248943989057E-01 -0.11543151952907E+00 0.15384393887767E-01 0.10598261845815E-02 -0.72200393687238E-02 -0.75240144267312E-18 -0.32167102232976E-03 0.28853141583987E-02 0.17026062988214E-18 -0.10312727766884E-01 0.12159450012050E+00 -0.49892533345187E-20
|
|
-0.88821839524214E-02 0.15384393887767E-01 -0.28625401912157E-01 0.13181912057669E-17 -0.75240144267309E-18 -0.61729726637183E-01 0.65697338253082E-18 0.17026062988206E-18 -0.22403179430927E-02 0.21324607650273E-21 -0.49892533345187E-20 0.85019362531193E-01
|
|
</dynamical_matrix>
|
|
</phonon>
|
|
<phonon>
|
|
<qpoint units="2pi*G0">
|
|
0.00000000000000E+00 0.50000000000000E+00 0.50000000000000E+00
|
|
</qpoint>
|
|
<frequencies units="reciprocal cm">
|
|
-0.50801107798676E+02 -0.50801107798676E+02 0.82798361076903E+02
|
|
0.82798361076904E+02 0.11738344305257E+03 0.11738344305257E+03
|
|
0.33065609400818E+03 0.33065609400818E+03 0.36415475530359E+03
|
|
0.36415475530359E+03 0.41267975225869E+03 0.41267975225869E+03
|
|
</frequencies>
|
|
<dynamical_matrix units="hartree/bohrradius**2">
|
|
0.11099672908480E+00 -0.10306139051560E-01 0.91674752908315E-21 -0.10203850854242E-19 0.32009544664545E-19 -0.54604056655578E-03 -0.58968419396745E-02 0.89755650991342E-03 0.90612440382915E-19 0.98974589276085E-01 -0.14242482532920E-01 0.88922945931236E-02
|
|
-0.10306139051560E-01 0.12289723339625E+00 -0.40529395466572E-21 0.32009544664543E-19 0.41164787855172E-19 0.94577000426832E-03 0.89755650991342E-03 -0.69332509248973E-02 0.22627170056473E-18 -0.14242482532920E-01 0.11542039152471E+00 -0.15401906031161E-01
|
|
0.91674752908315E-21 -0.40529395466572E-21 0.91567121996685E-01 -0.54604056655578E-03 0.94577000426832E-03 0.23409117124625E-18 0.90612440383022E-19 0.22627170056477E-18 -0.62054399397323E-01 0.88922945931236E-02 -0.15401906031161E-01 0.28637787787749E-01
|
|
-0.10203850854242E-19 0.32009544664543E-19 -0.54604056655578E-03 0.11099672908480E+00 -0.10306139051560E-01 0.50903159297903E-21 -0.98974589276085E-01 0.14242482532920E-01 0.88922945931236E-02 -0.58968419396745E-02 0.89755650991342E-03 0.14690984797281E-17
|
|
0.32009544664545E-19 0.41164787855172E-19 0.94577000426832E-03 -0.10306139051560E-01 0.12289723339625E+00 -0.41818600884556E-21 0.14242482532920E-01 -0.11542039152471E+00 -0.15401906031161E-01 0.89755650991342E-03 -0.69332509248973E-02 -0.94718566733338E-18
|
|
-0.54604056655578E-03 0.94577000426832E-03 0.23409117124625E-18 0.50903159297903E-21 -0.41818600884556E-21 0.91567121996685E-01 0.88922945931236E-02 -0.15401906031161E-01 -0.28637787787749E-01 0.14690984797280E-17 -0.94718566733341E-18 -0.62054399397323E-01
|
|
-0.58968498169539E-02 0.89755650991342E-03 0.90612440383022E-19 -0.98974587132754E-01 0.14242482532920E-01 0.88922945931236E-02 0.10968257078140E+00 -0.10306139051559E-01 0.17238513086584E-19 -0.11980174275749E-18 0.54258187962964E-20 -0.54604056655578E-03
|
|
0.89755650991342E-03 -0.69332588021767E-02 0.22627170056477E-18 0.14242482532920E-01 -0.11542038938137E+00 -0.15401906031161E-01 -0.10306139051559E-01 0.12158307509284E+00 -0.53815954105292E-20 0.54258187963248E-20 0.92583400800424E-19 0.94577000426832E-03
|
|
0.90612440382915E-19 0.22627170056473E-18 -0.62052937619590E-01 0.88922945931236E-02 -0.15401906031161E-01 -0.28637787787749E-01 0.17238513086584E-19 -0.53815954105292E-20 0.85032119009056E-01 -0.54604056655578E-03 0.94577000426832E-03 0.63985240102316E-18
|
|
0.98974587132754E-01 -0.14242482532920E-01 0.88922945931236E-02 -0.58968498169539E-02 0.89755650991342E-03 0.14690984797280E-17 -0.11980174275749E-18 0.54258187963248E-20 -0.54604056655578E-03 0.10968257078140E+00 -0.10306139051559E-01 0.41254579635812E-21
|
|
-0.14242482532920E-01 0.11542038938137E+00 -0.15401906031161E-01 0.89755650991342E-03 -0.69332588021767E-02 -0.94718566733341E-18 0.54258187962964E-20 0.92583400800424E-19 0.94577000426832E-03 -0.10306139051559E-01 0.12158307509284E+00 -0.70322127278581E-20
|
|
0.88922945931236E-02 -0.15401906031161E-01 0.28637787787749E-01 0.14690984797281E-17 -0.94718566733338E-18 -0.62052937619590E-01 -0.54604056655578E-03 0.94577000426832E-03 0.63985240102316E-18 0.41254579635812E-21 -0.70322127278581E-20 0.85032119009056E-01
|
|
</dynamical_matrix>
|
|
</phonon>
|
|
<phonon>
|
|
<qpoint units="2pi*G0">
|
|
0.50000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
|
|
</qpoint>
|
|
<frequencies units="reciprocal cm">
|
|
-0.99160335820930E+02 -0.41450758154958E+02 0.71341496713126E+02
|
|
0.93487601584818E+02 0.10284583374015E+03 0.15873892698226E+03
|
|
0.32297932212437E+03 0.33586012282341E+03 0.35904055972688E+03
|
|
0.36903777478290E+03 0.40632917544021E+03 0.41860894633677E+03
|
|
</frequencies>
|
|
<dynamical_matrix units="hartree/bohrradius**2">
|
|
0.11100054611932E+00 0.10312727766884E-01 -0.23543022911539E-21 0.11997278862809E-02 0.32167102232977E-03 -0.11229595263320E-18 -0.59962496255197E-02 -0.10598261845815E-02 -0.95481086098773E-19 -0.98978258376899E-01 -0.14248943989058E-01 -0.88821839524214E-02
|
|
0.10312727766884E-01 0.12290865842390E+00 0.78296172453055E-21 0.32167102232977E-03 0.15711615889460E-02 0.15367870235988E-18 -0.10598261845815E-02 -0.72200314914443E-02 0.12789922382293E-18 -0.14248943989058E-01 -0.11543152167240E+00 -0.15384393887767E-01
|
|
-0.23543022911539E-21 0.78296172453055E-21 0.91554365518823E-01 -0.11229595263321E-18 0.15367870235990E-18 -0.87767827084549E-02 -0.95481086098673E-19 0.12789922382296E-18 -0.61731188414916E-01 -0.88821839524214E-02 -0.15384393887767E-01 -0.28625401912157E-01
|
|
0.11997278862809E-02 0.32167102232977E-03 -0.11229595263321E-18 0.11100054611932E+00 0.10312727766884E-01 0.20772594984185E-22 -0.98978258376899E-01 -0.14248943989058E-01 0.88821839524214E-02 -0.59962496255197E-02 -0.10598261845815E-02 -0.21881669969692E-18
|
|
0.32167102232977E-03 0.15711615889460E-02 0.15367870235990E-18 0.10312727766884E-01 0.12290865842390E+00 0.86837473110047E-21 -0.14248943989058E-01 -0.11543152167240E+00 0.15384393887767E-01 -0.10598261845815E-02 -0.72200314914443E-02 0.21245436697618E-18
|
|
-0.11229595263320E-18 0.15367870235988E-18 -0.87767827084549E-02 0.20772594984185E-22 0.86837473110047E-21 0.91554365518823E-01 0.88821839524214E-02 0.15384393887767E-01 -0.28625401912157E-01 -0.21881669969702E-18 0.21245436697616E-18 -0.61731188414916E-01
|
|
-0.59962575027991E-02 -0.10598261845815E-02 -0.95481086098673E-19 -0.98978256233568E-01 -0.14248943989058E-01 0.88821839524214E-02 0.10968638781592E+00 0.10312727766884E-01 0.15131997552142E-19 0.25138804557335E-02 0.32167102232978E-03 0.11137547194401E-17
|
|
-0.10598261845815E-02 -0.72200393687238E-02 0.12789922382296E-18 -0.14248943989058E-01 -0.11543151952907E+00 0.15384393887767E-01 0.10312727766884E-01 0.12159450012050E+00 0.26009428085340E-20 0.32167102232978E-03 0.28853141583987E-02 -0.20959924443156E-18
|
|
-0.95481086098773E-19 0.12789922382293E-18 -0.61729726637183E-01 0.88821839524214E-02 0.15384393887767E-01 -0.28625401912157E-01 0.15131997552142E-19 0.26009428085340E-20 0.85019362531193E-01 0.11137547194404E-17 -0.20959924443148E-18 -0.22403179430927E-02
|
|
-0.98978256233568E-01 -0.14248943989058E-01 -0.88821839524214E-02 -0.59962575027991E-02 -0.10598261845815E-02 -0.21881669969702E-18 0.25138804557335E-02 0.32167102232978E-03 0.11137547194404E-17 0.10968638781592E+00 0.10312727766884E-01 0.44026792824420E-21
|
|
-0.14248943989058E-01 -0.11543151952907E+00 -0.15384393887767E-01 -0.10598261845815E-02 -0.72200393687238E-02 0.21245436697615E-18 0.32167102232978E-03 0.28853141583987E-02 -0.20959924443148E-18 0.10312727766884E-01 0.12159450012050E+00 -0.60417726529234E-20
|
|
-0.88821839524214E-02 -0.15384393887767E-01 -0.28625401912157E-01 -0.21881669969692E-18 0.21245436697618E-18 -0.61729726637183E-01 0.11137547194401E-17 -0.20959924443156E-18 -0.22403179430927E-02 0.44026792824420E-21 -0.60417726529234E-20 0.85019362531193E-01
|
|
</dynamical_matrix>
|
|
</phonon>
|
|
<phonon>
|
|
<qpoint units="2pi*G0">
|
|
0.50000000000000E+00 0.00000000000000E+00 0.50000000000000E+00
|
|
</qpoint>
|
|
<frequencies units="reciprocal cm">
|
|
-0.50801107798677E+02 -0.50801107798676E+02 0.82798361076903E+02
|
|
0.82798361076904E+02 0.11738344305257E+03 0.11738344305257E+03
|
|
0.33065609400818E+03 0.33065609400818E+03 0.36415475530359E+03
|
|
0.36415475530359E+03 0.41267975225869E+03 0.41267975225869E+03
|
|
</frequencies>
|
|
<dynamical_matrix units="hartree/bohrradius**2">
|
|
0.11099672908480E+00 0.10306139051560E-01 0.19320966842591E-20 0.11386446911560E-18 0.61495431959381E-19 -0.54604056655578E-03 -0.58968419396745E-02 -0.89755650991345E-03 -0.10404646538590E-18 0.98974589276085E-01 0.14242482532921E-01 0.88922945931236E-02
|
|
0.10306139051560E-01 0.12289723339625E+00 0.42281989749764E-21 0.61495431959383E-19 -0.60394839022875E-20 -0.94577000426831E-03 -0.89755650991345E-03 -0.69332509248973E-02 0.11476665562979E-18 0.14242482532921E-01 0.11542039152471E+00 0.15401906031161E-01
|
|
0.19320966842591E-20 0.42281989749764E-21 0.91567121996685E-01 -0.54604056655578E-03 -0.94577000426831E-03 -0.54261731687355E-19 -0.10404646538579E-18 0.11476665562981E-18 -0.62054399397323E-01 0.88922945931236E-02 0.15401906031161E-01 0.28637787787749E-01
|
|
0.11386446911560E-18 0.61495431959383E-19 -0.54604056655578E-03 0.11099672908480E+00 0.10306139051560E-01 0.38504860342599E-21 -0.98974589276085E-01 -0.14242482532921E-01 0.88922945931236E-02 -0.58968419396745E-02 -0.89755650991345E-03 -0.32418760132767E-18
|
|
0.61495431959381E-19 -0.60394839022875E-20 -0.94577000426831E-03 0.10306139051560E-01 0.12289723339625E+00 0.31162278219366E-21 -0.14242482532921E-01 -0.11542039152471E+00 0.15401906031161E-01 -0.89755650991345E-03 -0.69332509248973E-02 0.22946731832863E-18
|
|
-0.54604056655578E-03 -0.94577000426831E-03 -0.54261731687355E-19 0.38504860342599E-21 0.31162278219366E-21 0.91567121996685E-01 0.88922945931236E-02 0.15401906031161E-01 -0.28637787787749E-01 -0.32418760132778E-18 0.22946731832861E-18 -0.62054399397323E-01
|
|
-0.58968498169539E-02 -0.89755650991345E-03 -0.10404646538579E-18 -0.98974587132754E-01 -0.14242482532921E-01 0.88922945931236E-02 0.10968257078140E+00 0.10306139051560E-01 -0.20766170086821E-21 0.20398079780511E-18 0.60757584567556E-19 -0.54604056655578E-03
|
|
-0.89755650991345E-03 -0.69332588021767E-02 0.11476665562981E-18 -0.14242482532921E-01 -0.11542038938137E+00 0.15401906031161E-01 0.10306139051560E-01 0.12158307509284E+00 -0.12997984808921E-19 0.60757584567537E-19 -0.95415524683720E-19 -0.94577000426831E-03
|
|
-0.10404646538590E-18 0.11476665562979E-18 -0.62052937619590E-01 0.88922945931236E-02 0.15401906031161E-01 -0.28637787787749E-01 -0.20766170086821E-21 -0.12997984808921E-19 0.85032119009056E-01 -0.54604056655578E-03 -0.94577000426832E-03 0.99844308105341E-18
|
|
0.98974587132754E-01 0.14242482532921E-01 0.88922945931236E-02 -0.58968498169539E-02 -0.89755650991345E-03 -0.32418760132778E-18 0.20398079780511E-18 0.60757584567537E-19 -0.54604056655578E-03 0.10968257078140E+00 0.10306139051560E-01 0.18552394471525E-21
|
|
0.14242482532921E-01 0.11542038938137E+00 0.15401906031161E-01 -0.89755650991345E-03 -0.69332588021767E-02 0.22946731832861E-18 0.60757584567556E-19 -0.95415524683720E-19 -0.94577000426832E-03 0.10306139051560E-01 0.12158307509284E+00 -0.59796934093432E-20
|
|
0.88922945931236E-02 0.15401906031161E-01 0.28637787787749E-01 -0.32418760132767E-18 0.22946731832863E-18 -0.62052937619590E-01 -0.54604056655578E-03 -0.94577000426831E-03 0.99844308105341E-18 0.18552394471525E-21 -0.59796934093432E-20 0.85032119009056E-01
|
|
</dynamical_matrix>
|
|
</phonon>
|
|
<phonon>
|
|
<qpoint units="2pi*G0">
|
|
0.50000000000000E+00 0.50000000000000E+00 0.00000000000000E+00
|
|
</qpoint>
|
|
<frequencies units="reciprocal cm">
|
|
-0.10875093592412E+03 -0.89044857444874E+02 -0.82243458296445E+02
|
|
0.11823543145901E+03 0.15546341460106E+03 0.15839224030168E+03
|
|
0.32141089305323E+03 0.33723394766961E+03 0.38136379243805E+03
|
|
0.38830079589496E+03 0.39146641499146E+03 0.39673300427814E+03
|
|
</frequencies>
|
|
<dynamical_matrix units="hartree/bohrradius**2">
|
|
0.12886271457619E+00 0.26171959095618E-15 0.84913860850632E-21 0.37676957102199E-03 0.37161562228801E-17 -0.92509213417256E-20 -0.78319224244067E-02 -0.16267149034267E-16 0.22429585182488E-18 -0.90232466058251E-01 -0.28279800520586E-15 -0.17764367904843E-01
|
|
0.26171959095618E-15 0.10504648996703E+00 0.83455984846594E-21 0.35475200416116E-17 0.11196369763524E-02 0.21482904846156E-19 -0.17535951990425E-16 -0.53843586925573E-02 0.33672170120547E-18 -0.28294701062680E-15 -0.12313899264925E+00 -0.44468008039008E-17
|
|
0.84913860850632E-21 0.83455984846594E-21 0.91554365518823E-01 -0.92509213417515E-20 0.21482904846168E-19 -0.77101348323970E-02 0.22429585182497E-18 0.33672170120550E-18 -0.61731188414916E-01 -0.17764367904843E-01 -0.57201480889222E-17 -0.29494400020868E-01
|
|
0.37676957102199E-03 0.36559402588602E-17 -0.92509213417518E-20 0.12886271457619E+00 0.27055375804703E-15 0.20294799624098E-21 -0.90232466058251E-01 -0.29836751448192E-15 0.17764367904843E-01 -0.78319224244067E-02 -0.17451557800282E-16 0.11595253119104E-17
|
|
0.36077360056315E-17 0.11196369763524E-02 0.21482904846167E-19 0.27055375804703E-15 0.10504648996703E+00 0.71853214729190E-21 -0.29821850906098E-15 -0.12313899264925E+00 0.11220143134553E-16 -0.17917478320100E-16 -0.53843586925573E-02 -0.62995086945598E-18
|
|
-0.92509213417259E-20 0.21482904846156E-19 -0.77101348323970E-02 0.20294799624098E-21 0.71853214729190E-21 0.91554365518823E-01 0.17764367904843E-01 0.99467958495313E-17 -0.29494400020868E-01 0.11595253119103E-17 -0.62995086945601E-18 -0.61731188414916E-01
|
|
-0.78319303016862E-02 -0.13632824169478E-16 0.22429585182497E-18 -0.90232463914921E-01 -0.26352403954144E-15 0.17764367904843E-01 0.12754855627279E+00 0.28481336420528E-15 0.14153988792452E-19 0.16909221404747E-02 0.71564528365420E-17 0.61411278720668E-18
|
|
-0.13231382951308E-16 -0.53843665698368E-02 0.33672170120550E-18 -0.27755083277020E-15 -0.12313899050592E+00 0.99467958495313E-17 0.28481336420528E-15 0.10373233166363E+00 -0.22581161145375E-21 0.73121188900292E-17 0.24337895458051E-02 0.89870662222521E-19
|
|
0.22429585182488E-18 0.33672170120547E-18 -0.61729726637183E-01 0.17764367904843E-01 0.11220143134553E-16 -0.29494400020868E-01 0.14153988792452E-19 -0.22581161145375E-21 0.85019362531193E-01 0.61411278720695E-18 0.89870662222614E-19 -0.11736700670348E-02
|
|
-0.90232463914921E-01 -0.24825254110726E-15 -0.17764367904843E-01 -0.78319303016862E-02 -0.14014350499153E-16 0.11595253119103E-17 0.16909221404747E-02 0.73121188900292E-17 0.61411278720695E-18 0.12754855627279E+00 0.30232061472570E-15 0.72542910263241E-21
|
|
-0.26198132349413E-15 -0.12313899050592E+00 -0.57201480889222E-17 -0.14415791717323E-16 -0.53843665698368E-02 -0.62995086945601E-18 0.71564528365420E-17 0.24337895458051E-02 0.89870662222613E-19 0.30232061472570E-15 0.10373233166363E+00 -0.87716360117480E-20
|
|
-0.17764367904843E-01 -0.44468008039008E-17 -0.29494400020868E-01 0.11595253119104E-17 -0.62995086945598E-18 -0.61729726637183E-01 0.61411278720668E-18 0.89870662222522E-19 -0.11736700670348E-02 0.72542910263241E-21 -0.87716360117480E-20 0.85019362531193E-01
|
|
</dynamical_matrix>
|
|
</phonon>
|
|
<phonon>
|
|
<qpoint units="2pi*G0">
|
|
0.50000000000000E+00 0.50000000000000E+00 0.50000000000000E+00
|
|
</qpoint>
|
|
<frequencies units="reciprocal cm">
|
|
-0.99656379827149E+02 -0.99656379827149E+02 0.74012616966984E+02
|
|
0.74012616966985E+02 0.14753551898060E+03 0.14753551898060E+03
|
|
0.33065571611380E+03 0.33065571611380E+03 0.38651733265998E+03
|
|
0.38651733265998E+03 0.39275736931260E+03 0.39275736931260E+03
|
|
</frequencies>
|
|
<dynamical_matrix units="hartree/bohrradius**2">
|
|
0.12884748555197E+00 0.26171948157609E-15 0.84752784683458E-21 0.56872228220857E-21 -0.71530093810088E-20 -0.10920811331115E-02 -0.74514554175087E-02 -0.16325016929097E-16 0.47063896218750E-18 0.90247326729386E-01 0.28277377312816E-15 0.17784589186247E-01
|
|
0.26171948157609E-15 0.10504647692907E+00 0.37122177336773E-21 -0.71530093810076E-20 0.22615801540547E-19 -0.11201538885309E-18 -0.17533903902552E-16 -0.53786374470630E-02 0.37664387411859E-18 0.28292171421893E-15 0.12313893122663E+00 0.44469722725664E-17
|
|
0.84752784683458E-21 0.37122177336773E-21 0.91567121996685E-01 -0.10920811331115E-02 -0.18079130384255E-19 -0.13993939284486E-18 0.47063896218760E-18 0.37664387411862E-18 -0.62054399397323E-01 0.17784589186247E-01 0.57217690160720E-17 0.29482014145276E-01
|
|
0.56872228220857E-21 -0.71530093810076E-20 -0.10920811331115E-02 0.12884748555197E+00 0.27055495905051E-15 0.20287320207059E-21 -0.90247326729386E-01 -0.29836527882652E-15 0.17784589186247E-01 -0.74514554175087E-02 -0.17384242578508E-16 0.11473935684649E-17
|
|
-0.71530093810088E-20 0.22615801540547E-19 -0.18079130384255E-19 0.27055495905051E-15 0.10504647692907E+00 0.46146536605076E-21 -0.29821733773575E-15 -0.12313893122663E+00 0.11222037061684E-16 -0.17910079081029E-16 -0.53786374470630E-02 -0.61911013670892E-18
|
|
-0.10920811331115E-02 -0.11201538885309E-18 -0.13993939284486E-18 0.20287320207059E-21 0.46146536605076E-21 0.91567121996685E-01 0.17784589186247E-01 0.99472403181786E-17 -0.29482014145276E-01 0.11473935684648E-17 -0.61911013670895E-18 -0.62054399397323E-01
|
|
-0.74514632947882E-02 -0.13630776081604E-16 0.47063896218760E-18 -0.90247324586055E-01 -0.26352286821622E-15 0.17784589186247E-01 0.12753332724857E+00 0.28481565666029E-15 0.77034705872358E-21 0.29552641164080E-18 0.70636453446944E-19 -0.10920811331115E-02
|
|
-0.13289250846138E-16 -0.53786453243424E-02 0.37664387411862E-18 -0.27754859711480E-15 -0.12313892908330E+00 0.99472403181786E-17 0.28481565666029E-15 0.10373231862567E+00 -0.10171230388981E-19 0.70636453446954E-19 -0.44842413242245E-18 0.76664227230711E-20
|
|
0.47063896218750E-18 0.37664387411859E-18 -0.62052937619590E-01 0.17784589186247E-01 0.11222037061684E-16 -0.29482014145276E-01 0.77034705872358E-21 -0.10171230388981E-19 0.85032119009056E-01 -0.10920811331115E-02 -0.24283026652716E-18 0.61691156487111E-18
|
|
0.90247324586055E-01 0.24822724469940E-15 0.17784589186247E-01 -0.74514632947882E-02 -0.14006951260082E-16 0.11473935684648E-17 0.29552641164080E-18 0.70636453446954E-19 -0.10920811331115E-02 0.12753332724857E+00 0.30231941399097E-15 -0.99637229672956E-22
|
|
0.26195709141644E-15 0.12313892908330E+00 0.57217690160720E-17 -0.14348476495548E-16 -0.53786453243424E-02 -0.61911013670895E-18 0.70636453446944E-19 -0.44842413242245E-18 -0.24283026652716E-18 0.30231941399097E-15 0.10373231862567E+00 -0.32498300506161E-20
|
|
0.17784589186247E-01 0.44469722725664E-17 0.29482014145276E-01 0.11473935684649E-17 -0.61911013670892E-18 -0.62052937619590E-01 -0.10920811331115E-02 0.76664227230711E-20 0.61691156487111E-18 -0.99637229672956E-22 -0.32498300506161E-20 0.85032119009056E-01
|
|
</dynamical_matrix>
|
|
</phonon>
|
|
<strain_coupling voigt=" 0">
|
|
<strain>
|
|
0.1000E+01 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
0.0000E+00 0.0000E+00 0.0000E+00
|
|
</strain>
|
|
<correction_force units="hartree/bohrradius">
|
|
0.12832248728945E+00 -0.11709105907087E-11 -0.62672053515033E-01
|
|
-0.12832248728937E+00 -0.51963988667580E-12 -0.62672053515028E-01
|
|
0.13997787514699E+00 0.91027185789017E-12 0.62672053515044E-01
|
|
-0.13997787514706E+00 0.78027861949437E-12 0.62672053515017E-01
|
|
</correction_force>
|
|
</strain_coupling>
|
|
<strain_coupling voigt=" 1">
|
|
<strain>
|
|
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.1000E+01 0.0000E+00
|
|
0.0000E+00 0.0000E+00 0.0000E+00
|
|
</strain>
|
|
<correction_force units="hartree/bohrradius">
|
|
-0.12832249757109E+00 0.38466452245700E-12 -0.62672064174990E-01
|
|
0.12832249757093E+00 0.37671255004312E-12 -0.62672064174994E-01
|
|
-0.13997789712238E+00 -0.50537352080937E-12 0.62672064174984E-01
|
|
0.13997789712254E+00 -0.25600355169075E-12 0.62672064175000E-01
|
|
</correction_force>
|
|
</strain_coupling>
|
|
<strain_coupling voigt=" 2">
|
|
<strain>
|
|
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
0.0000E+00 0.0000E+00 0.1000E+01
|
|
</strain>
|
|
<correction_force units="hartree/bohrradius">
|
|
0.46359122645485E-12 -0.13152476641782E-11 0.17126499819943E+00
|
|
-0.62679591447196E-12 -0.37573391773037E-12 0.17126499819943E+00
|
|
-0.37788102494183E-13 0.87940321882474E-12 -0.17126499819944E+00
|
|
0.20099279051130E-12 0.81157836308385E-12 -0.17126499819942E+00
|
|
</correction_force>
|
|
</strain_coupling>
|
|
<strain_coupling voigt=" 3">
|
|
<strain>
|
|
0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.5000E+00
|
|
0.0000E+00 0.5000E+00 0.0000E+00
|
|
</strain>
|
|
<correction_force units="hartree/bohrradius">
|
|
-0.82747177165832E-12 -0.10388739979082E+00 0.21979948224866E-11
|
|
0.58011061232488E-12 -0.10388739979083E+00 0.18363171519248E-11
|
|
0.27075616054750E-11 0.10388739979082E+00 -0.20521610430506E-11
|
|
-0.24602004461416E-11 0.10388739979082E+00 -0.19821509313607E-11
|
|
</correction_force>
|
|
</strain_coupling>
|
|
<strain_coupling voigt=" 4">
|
|
<strain>
|
|
0.0000E+00 0.0000E+00 0.5000E+00 0.0000E+00 0.0000E+00 0.0000E+00
|
|
0.5000E+00 0.0000E+00 0.0000E+00
|
|
</strain>
|
|
<correction_force units="hartree/bohrradius">
|
|
-0.10388405405418E+00 -0.97821056810332E-13 0.20733901704358E-10
|
|
-0.10388405405456E+00 -0.12833831219972E-12 -0.21414864949403E-10
|
|
0.10388405405705E+00 0.12237780233626E-12 0.59755647347487E-07
|
|
0.10388405405169E+00 0.10378156667379E-12 -0.59754966384242E-07
|
|
</correction_force>
|
|
</strain_coupling>
|
|
<strain_coupling voigt=" 5">
|
|
<strain>
|
|
0.0000E+00 0.5000E+00 0.0000E+00 0.5000E+00 0.0000E+00 0.0000E+00
|
|
0.0000E+00 0.0000E+00 0.0000E+00
|
|
</strain>
|
|
<correction_force units="hartree/bohrradius">
|
|
-0.11014547104254E-08 -0.12832015540112E+00 -0.45061341141689E-08
|
|
0.11026536021058E-08 0.12832015540124E+00 -0.45061740404986E-08
|
|
-0.98844776634521E-09 -0.13997362065135E+00 0.45060948044206E-08
|
|
0.98724887466484E-09 0.13997362065123E+00 0.45062133502468E-08
|
|
</correction_force>
|
|
</strain_coupling>
|
|
</System_definition>
|