# Phonon band structure, Gruneisen parameters and group velocity # Energy in Hartree, DOS in states/Hartree # Number of points: 83 , ndivsmall: 10 # Boundaries and corresponding index in the k-points array: # 1 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] # 29 [ 5.0000E-01, 0.0000E+00, 5.0000E-01] # 43 [ 5.0000E-01, 2.5000E-01, 7.5000E-01] # 53 [ 3.7500E-01, 3.7500E-01, 7.5000E-01] # 83 [ 0.0000E+00, 0.0000E+00, 0.0000E+00] # # phfreq(mode=1) gruneisen(mode=1) velocity(mode=1) phfreq(mode=2) gruneisen(mode=2) velocity(mode=2) ... 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 1.16822258E-03 1.33644931E+00 1.65421398E-29 1.16822258E-03 1.33644931E+00 3.72161077E-29 1.16822258E-03 1.33644931E+00 1.48853856E-28 1.25254102E-03 1.85625516E+00 1.43956216E-29 1.25254102E-03 1.85625516E+00 3.23800641E-29 1.25254102E-03 1.85625516E+00 1.29502974E-28 4.09847469E-05 1.08595930E+00 4.84015724E-06 4.09847469E-05 1.08595914E+00 4.75954315E-06 6.59024555E-05 1.10416436E+00 1.24401350E-05 1.16551137E-03 1.34700683E+00 7.49231983E-08 1.16551137E-03 1.34700683E+00 7.64112918E-08 1.16718768E-03 1.33654000E+00 1.24775979E-08 1.25467765E-03 1.84579668E+00 4.58237888E-08 1.25467765E-03 1.84579669E+00 4.52537543E-08 1.53131445E-03 1.33317974E+00 1.63347794E-10 8.14773644E-05 1.08605176E+00 5.44739447E-06 8.14773644E-05 1.08605732E+00 3.98356556E-06 1.31489384E-04 1.10841881E+00 1.22987203E-05 1.15888429E-03 1.36470837E+00 1.15267622E-07 1.15888429E-03 1.36470838E+00 2.76816860E-07 1.16401170E-03 1.33704492E+00 5.32343290E-08 1.25958246E-03 1.82840317E+00 8.27200387E-08 1.25958246E-03 1.82840317E+00 8.27732896E-08 1.53106367E-03 1.33118801E+00 1.11592136E-10 1.21005272E-04 1.08632264E+00 4.20389668E-06 1.21005272E-04 1.08632105E+00 4.52130244E-06 1.96578657E-04 1.11232732E+00 1.20722973E-05 1.15098217E-03 1.37267380E+00 3.77295472E-07 1.15098217E-03 1.37267344E+00 1.18072968E-07 1.15851620E-03 1.33856467E+00 1.30126803E-07 1.26460598E-03 1.82117116E+00 4.33441300E-08 1.26460598E-03 1.82117108E+00 7.65128411E-08 1.53106402E-03 1.32735144E+00 2.16873682E-10 1.59139882E-04 1.08694864E+00 4.12432073E-06 1.59139882E-04 1.08694778E+00 3.90102092E-06 2.60980844E-04 1.11663092E+00 1.17908908E-05 1.14339153E-03 1.36822019E+00 1.02990265E-07 1.14339153E-03 1.36822005E+00 2.65361154E-07 1.15050580E-03 1.34181913E+00 2.49748359E-07 1.26812951E-03 1.82745568E+00 3.37756172E-08 1.26812951E-03 1.82745568E+00 1.30285266E-08 1.53173714E-03 1.32120126E+00 3.63454182E-09 1.95529636E-04 1.08822875E+00 3.10933592E-06 1.95529636E-04 1.08822440E+00 4.25850030E-06 3.24569832E-04 1.12093844E+00 1.14762157E-05 1.13636828E-03 1.35624962E+00 2.21966295E-07 1.13636828E-03 1.35624913E+00 9.54210858E-08 1.13987205E-03 1.34735983E+00 4.10525630E-07 1.26986982E-03 1.84328511E+00 2.22307473E-09 1.26986982E-03 1.84328486E+00 8.41878918E-09 1.53335295E-03 1.31255370E+00 1.28070210E-08 2.29940514E-04 1.09050806E+00 2.74251535E-06 2.29940514E-04 1.09051400E+00 3.81038141E-06 3.87262912E-04 1.12484657E+00 1.11410046E-05 1.12666523E-03 1.35536361E+00 5.99470619E-07 1.12936000E-03 1.34277367E+00 3.62422227E-07 1.12936000E-03 1.34277404E+00 1.04730214E-07 1.27042477E-03 1.86312661E+00 3.25969336E-10 1.27042477E-03 1.86312657E+00 1.10461338E-09 1.53588257E-03 1.30170734E+00 2.41386104E-08 2.62293483E-04 1.09405437E+00 2.75835857E-06 2.62293483E-04 1.09405437E+00 2.90347483E-06 4.48995336E-04 1.12809156E+00 1.07879482E-05 1.11110427E-03 1.36558690E+00 7.96093011E-07 1.12157624E-03 1.33140261E+00 1.46194446E-07 1.12157624E-03 1.33140261E+00 3.14244831E-07 1.27075345E-03 1.88275283E+00 6.92686588E-10 1.27075345E-03 1.88275283E+00 1.14917708E-09 1.53897010E-03 1.28944011E+00 2.92388643E-08 2.92679260E-04 1.09877631E+00 2.82928467E-06 2.92679260E-04 1.09877714E+00 2.22884879E-06 5.09694418E-04 1.13056426E+00 1.04114616E-05 1.09352310E-03 1.37749383E+00 9.81675811E-07 1.11233572E-03 1.32256337E+00 4.10122543E-07 1.11233572E-03 1.32256346E+00 2.26233399E-07 1.27180666E-03 1.90005228E+00 9.89829318E-09 1.27180666E-03 1.90005201E+00 7.01272412E-09 1.54203298E-03 1.27680489E+00 2.32234323E-08 3.21331614E-04 1.10415495E+00 2.15800636E-06 3.21331614E-04 1.10415569E+00 2.32728789E-06 5.69259485E-04 1.13227702E+00 1.00012180E-05 1.07427924E-03 1.39050452E+00 1.14755383E-06 1.10117238E-03 1.31530820E+00 3.80158045E-07 1.10117238E-03 1.31530709E+00 4.92421278E-07 1.27433022E-03 1.91398805E+00 3.53397847E-08 1.27433022E-03 1.91398779E+00 3.27291981E-08 1.54444621E-03 1.26481684E+00 1.05555079E-08 3.48558256E-04 1.10941279E+00 2.05240609E-06 3.48558256E-04 1.10941138E+00 2.02963708E-06 6.27551247E-04 1.13332881E+00 9.54626065E-06 1.05366559E-03 1.40426131E+00 1.29688678E-06 1.08787181E-03 1.30927904E+00 5.07456402E-07 1.08787181E-03 1.30927880E+00 7.07906175E-07 1.27872958E-03 1.92355229E+00 7.99712809E-08 1.27872958E-03 1.92355307E+00 8.61566236E-08 1.54573545E-03 1.25415956E+00 1.18617191E-09 3.74654251E-04 1.11394604E+00 1.99018128E-06 3.74654251E-04 1.11394450E+00 1.79648677E-06 6.84391439E-04 1.13389379E+00 9.03870414E-06 1.03186250E-03 1.41880167E+00 1.43954462E-06 1.07253876E-03 1.30476049E+00 1.43791550E-06 1.07253876E-03 1.30476035E+00 5.07640530E-07 1.28495392E-03 1.92816464E+00 1.71934376E-07 1.28495392E-03 1.92816319E+00 1.18394815E-07 1.54570791E-03 1.24500677E+00 1.27100667E-09 3.99835343E-04 1.11772858E+00 1.77681128E-06 3.99835343E-04 1.11772892E+00 1.75823868E-06 7.39571199E-04 1.13423199E+00 8.47620298E-06 1.00894709E-03 1.43456732E+00 1.58399657E-06 1.05560368E-03 1.30163662E+00 7.93990509E-07 1.05560368E-03 1.30163595E+00 9.96661201E-07 1.29250407E-03 1.92849905E+00 1.55837124E-07 1.29250407E-03 1.92850110E+00 2.18327542E-07 1.54448064E-03 1.23699861E+00 8.47927227E-09 4.24215617E-04 1.12142990E+00 1.47449802E-06 4.24215617E-04 1.12142990E+00 1.88020897E-06 7.92864807E-04 1.13470135E+00 7.86269791E-06 9.84950284E-04 1.45225488E+00 1.73066572E-06 1.03768471E-03 1.29896523E+00 7.16473176E-07 1.03768471E-03 1.29896487E+00 1.35304426E-06 1.30061889E-03 1.92639523E+00 1.93738628E-07 1.30061889E-03 1.92639499E+00 1.87788409E-07 1.54240708E-03 1.22936077E+00 1.57616404E-08 4.47828242E-04 1.12621002E+00 6.85548690E-06 4.47828242E-04 1.12621002E+00 1.98233211E-06 8.44044574E-04 1.13574677E+00 7.20750414E-06 9.59932315E-04 1.47258244E+00 1.86947130E-06 1.01937427E-03 1.29538542E+00 1.44968021E-06 1.01937427E-03 1.29538542E+00 7.06005950E-07 1.30853841E-03 1.92397154E+00 1.63222307E-07 1.30853841E-03 1.92397154E+00 1.71297065E-07 1.53993800E-03 1.22111953E+00 1.82239159E-08 4.70670304E-04 1.13334272E+00 1.11653850E-06 4.70670304E-04 1.13334342E+00 1.98275166E-06 8.92893142E-04 1.13785458E+00 6.52334041E-06 9.34043340E-04 1.49607298E+00 1.98229090E-06 1.00107515E-03 1.28968383E+00 1.95772357E-06 1.00107515E-03 1.28968446E+00 6.38383038E-07 1.31570448E-03 1.92285457E+00 1.01610236E-07 1.31570448E-03 1.92285502E+00 1.68200774E-07 1.53747156E-03 1.21134581E+00 1.60635796E-08 4.92749829E-04 1.14383111E+00 1.03863661E-06 4.92749829E-04 1.14383170E+00 1.86658963E-06 9.07547583E-04 1.52293166E+00 2.04912103E-06 9.39210976E-04 1.14148084E+00 5.82412740E-06 9.82948566E-04 1.28109750E+00 1.11513876E-06 9.82948566E-04 1.28109752E+00 8.01210743E-07 1.32183752E-03 1.92384718E+00 9.49821705E-08 1.32183752E-03 1.92384875E+00 8.56946267E-08 1.53524392E-03 1.19935709E+00 1.23649567E-08 5.14118980E-04 1.15815634E+00 2.52088689E-06 5.14118980E-04 1.15816639E+00 8.50814995E-07 8.80808591E-04 1.55304071E+00 2.05489476E-06 9.64958756E-04 1.26931475E+00 1.67859985E-06 9.64958756E-04 1.26932137E+00 6.27630454E-07 9.82818623E-04 1.14697680E+00 5.12321567E-06 1.32690674E-03 1.92698743E+00 5.67721676E-08 1.32690674E-03 1.92698682E+00 6.43090132E-08 1.53329088E-03 1.18482584E+00 9.75889048E-09 5.34885212E-04 1.17627937E+00 4.53498469E-06 5.34885212E-04 1.17627805E+00 1.10598034E-05 8.54250338E-04 1.58604062E+00 1.99352329E-06 9.46962661E-04 1.25433838E+00 6.87873255E-07 9.46962661E-04 1.25433959E+00 2.49592161E-06 1.02355449E-03 1.15453789E+00 4.43231297E-06 1.33104424E-03 1.93178469E+00 3.16993850E-08 1.33104424E-03 1.93177824E+00 5.32740834E-08 1.53148131E-03 1.16778218E+00 9.32426628E-09 5.55199940E-04 1.19778832E+00 9.09397010E-07 5.55199940E-04 1.19778841E+00 1.56823782E-06 8.28316091E-04 1.62143112E+00 1.86763470E-06 9.28795392E-04 1.23626063E+00 1.43184417E-06 9.28795392E-04 1.23626062E+00 7.04851220E-07 1.06126928E-03 1.16419126E+00 3.76106753E-06 1.33445096E-03 1.93749025E+00 2.66252949E-08 1.33445096E-03 1.93749110E+00 2.93609143E-08 1.52959849E-03 1.14853903E+00 1.13525791E-08 5.75231093E-04 1.22231040E+00 1.08935238E-05 5.75231093E-04 1.22230938E+00 4.55358924E-06 8.03442550E-04 1.65862259E+00 1.68540653E-06 9.10325191E-04 1.21511155E+00 1.00321704E-06 9.10325191E-04 1.21511155E+00 1.00294064E-06 1.09581796E-03 1.17581762E+00 3.11719435E-06 1.33732456E-03 1.94335925E+00 2.65278996E-08 1.33732456E-03 1.94335872E+00 1.63468457E-08 1.52743426E-03 1.12758958E+00 1.58702336E-08 5.95130146E-04 1.24988230E+00 1.58831762E-06 5.95130146E-04 1.24988230E+00 8.61544681E-07 7.80054596E-04 1.69690080E+00 1.45746687E-06 8.91476122E-04 1.19066018E+00 1.04468878E-06 8.91476122E-04 1.19066018E+00 1.04758912E-06 1.12705015E-03 1.18918269E+00 2.50710798E-06 1.33981902E-03 1.94877181E+00 1.45750219E-08 1.33981902E-03 1.94877181E+00 1.72977962E-08 1.52486515E-03 1.10552358E+00 2.21594379E-08 6.15003354E-04 1.28134697E+00 1.35847864E-06 6.15003354E-04 1.28134885E+00 9.68850015E-07 7.58573258E-04 1.73532132E+00 1.19602028E-06 8.72232437E-04 1.16213449E+00 7.61391352E-07 8.72232437E-04 1.16213498E+00 2.66859314E-06 1.15480038E-03 1.20394310E+00 1.93704775E-06 1.34203092E-03 1.95333117E+00 1.26956140E-08 1.34203092E-03 1.95333096E+00 1.25149480E-08 1.52189322E-03 1.08299294E+00 2.82448749E-08 6.34890166E-04 1.31878205E+00 1.26163753E-06 6.34890166E-04 1.31878162E+00 1.03412399E-06 7.39423053E-04 1.77259901E+00 9.16131653E-07 8.52643038E-04 1.12770739E+00 7.51359365E-07 8.52643038E-04 1.12770883E+00 2.10104672E-06 1.17888012E-03 1.21959796E+00 1.41457557E-06 1.34400163E-03 1.95686312E+00 9.90670236E-09 1.34400163E-03 1.95686312E+00 9.90670236E-09 1.51864962E-03 1.06073775E+00 3.13732332E-08 6.54738901E-04 1.36630217E+00 7.57418486E-07 6.54738901E-04 1.36630652E+00 2.07292094E-06 7.23027169E-04 1.80707444E+00 6.37286104E-07 8.32843930E-04 1.08345786E+00 6.36902378E-06 8.32843930E-04 1.08345836E+00 2.05549549E-06 1.19907449E-03 1.23538799E+00 9.50145768E-07 1.34572629E-03 1.95938139E+00 6.75365330E-09 1.34572629E-03 1.95938177E+00 7.93612634E-09 1.51536970E-03 1.03966238E+00 2.94037620E-08 6.74343812E-04 1.43214295E+00 9.42109186E-07 6.74343812E-04 1.43214663E+00 1.24633281E-06 7.09787491E-04 1.83681367E+00 3.83134801E-07 8.13128266E-04 1.02107701E+00 2.08963489E-06 8.13128266E-04 1.02107719E+00 7.32802551E-07 1.21514703E-03 1.25019486E+00 5.58204367E-07 1.34716565E-03 1.96102648E+00 4.71517584E-09 1.34716565E-03 1.96102648E+00 4.71517584E-09 1.51235153E-03 1.02091828E+00 2.22055228E-08 6.93122839E-04 1.53364007E+00 5.31979887E-06 6.93122839E-04 1.53364006E+00 1.73291364E-06 7.00055244E-04 1.85983970E+00 1.78691188E-07 7.94171947E-04 9.22796880E-01 8.31894011E-07 7.94171947E-04 9.22797009E-01 3.10100088E-06 1.22685619E-03 1.26254586E+00 2.56946768E-07 1.34826045E-03 1.96199646E+00 2.34494865E-09 1.34826045E-03 1.96199646E+00 2.34498542E-09 1.50990734E-03 1.00590734E+00 1.21753934E-08 6.94101967E-04 1.87443659E+00 4.59912774E-08 7.09232546E-04 1.69889816E+00 5.02336006E-07 7.09232546E-04 1.69889818E+00 5.23108904E-07 7.77909590E-04 7.59861682E-01 4.92923401E-07 7.77909590E-04 7.59861663E-01 5.52588361E-07 1.23398507E-03 1.27083433E+00 6.57304427E-08 1.34894878E-03 1.96248546E+00 6.30869475E-10 1.34894878E-03 1.96248546E+00 6.30869475E-10 1.50831279E-03 9.96105591E-01 3.45352055E-09 6.92098209E-04 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