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  1. #$magres-abinitio-v1.0
  2. # See URL for format definition and code samples and libraries
  3. <calculation>
  4. calc_code CASTEP
  5. calc_code_version 7.0
  6. calc_code_hgversion 0d37235409d7+ magres-efg 2013-02-07
  7. calc_code_platform linux_x86_64_ifort12
  8. calc_name NaClO3
  9. calc_comment
  10. calc_xcfunctional PBE
  11. units calc_cutoffenergy Hartree
  12. calc_cutoffenergy 2.5000000000000000E+01
  13. calc_kpoint_mp_grid 1 1 1
  14. calc_kpoint_mp_offset 0.25000000 0.25000000 0.25000000
  15. </calculation>
  16. <atoms>
  17. units lattice Angstrom
  18. lattice 6.5758000000000001E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 6.5758000000000001E+00 0.0000000000000000E+00 0.0000000000000000E+00 0.0000000000000000E+00 6.5758000000000001E+00
  19. units atom Angstrom
  20. symmetry P1
  21. atom O O 1 2.6790000000000003E+00 2.9998000000000004E-02 1.2909999999999999E+00
  22. atom O O 2 3.3179970000000005E+00 1.9949990000000000E+00 3.8939979999999998E+00
  23. atom O O 3 2.9998000000000004E-02 1.2909999999999999E+00 2.6790000000000003E+00
  24. atom O O 4 1.2909999999999999E+00 2.6790000000000003E+00 2.9998000000000004E-02
  25. atom O O 5 4.5789989999999996E+00 6.0699800000000015E-01 6.5439990000000003E+00
  26. atom O O 6 1.9949990000000000E+00 3.8939979999999998E+00 3.3179970000000005E+00
  27. atom O O 7 3.8939979999999998E+00 3.3179970000000005E+00 1.9949990000000000E+00
  28. atom O O 8 3.2559999999999998E+00 5.2819979999999997E+00 5.9669990000000004E+00
  29. atom O O 9 6.0699800000000015E-01 6.5439990000000003E+00 4.5789989999999996E+00
  30. atom O O 10 5.2819979999999997E+00 5.9669990000000004E+00 3.2559999999999998E+00
  31. atom O O 11 6.5439990000000003E+00 4.5789989999999996E+00 6.0699800000000015E-01
  32. atom O O 12 5.9669990000000004E+00 3.2559999999999998E+00 5.2819979999999997E+00
  33. atom Na Na 1 4.5100100000000004E-01 4.5100100000000004E-01 4.5100100000000004E-01
  34. atom Na Na 2 3.7389990000000002E+00 2.8349980000000001E+00 6.1230029999999998E+00
  35. atom Na Na 3 2.8349980000000001E+00 6.1230029999999998E+00 3.7389990000000002E+00
  36. atom Na Na 4 6.1230029999999998E+00 3.7389990000000002E+00 2.8349980000000001E+00
  37. atom Cl Cl 1 3.8249979999999999E+00 6.0369980000000014E+00 5.3699900000000000E-01
  38. atom Cl Cl 2 2.7490000000000001E+00 2.7490000000000001E+00 2.7490000000000001E+00
  39. atom Cl Cl 3 5.3699900000000000E-01 3.8249979999999999E+00 6.0369980000000014E+00
  40. atom Cl Cl 4 6.0369980000000014E+00 5.3699900000000000E-01 3.8249979999999999E+00
  41. </atoms>
  42. <magres>
  43. units efg au
  44. efg O 1 6.9975784728595802E-01 -7.5699236297489536E-01 -1.0648454457787357E+00 -7.5699236297489536E-01 -5.4215896483227888E-01 5.4257710089039568E-01 -1.0648454457787357E+00 5.4257710089039568E-01 -1.5759888245368850E-01
  45. efg O 2 -5.3914612075021662E-01 -5.5881161324672779E-01 7.3916646461259483E-01 -5.5881161324672779E-01 -1.5776221749664018E-01 -1.0714107502184154E+00 7.3916646461259483E-01 -1.0714107502184154E+00 6.9690833824686016E-01
  46. efg O 3 -5.4215721277207463E-01 5.4257794879219057E-01 -7.5699188249618987E-01 5.4257794879219057E-01 -1.5759854106924218E-01 -1.0648453676201766E+00 -7.5699188249618987E-01 -1.0648453676201766E+00 6.9975575384131783E-01
  47. efg O 4 -1.5759819635869127E-01 -1.0648443401478427E+00 5.4257834592904830E-01 -1.0648443401478427E+00 6.9975695768611978E-01 -7.5699146633560288E-01 5.4257834592904830E-01 -7.5699146633560288E-01 -5.4215876132743124E-01
  48. efg O 5 -1.5942139817674938E-01 1.0753373363864236E+00 -5.4748871877525740E-01 1.0753373363864236E+00 6.8525288774079074E-01 -7.5218318948026486E-01 -5.4748871877525740E-01 -7.5218318948026486E-01 -5.2583148956404202E-01
  49. efg O 6 -1.5776117576974380E-01 -1.0714101734773438E+00 -5.5881297087614057E-01 -1.0714101734773438E+00 6.9690762826353492E-01 7.3916658877513908E-01 -5.5881297087614057E-01 7.3916658877513908E-01 -5.3914645249380111E-01
  50. efg O 7 6.9690910213843593E-01 7.3916679436670973E-01 -1.0714096522338799E+00 7.3916679436670973E-01 -5.3914640523200597E-01 -5.5881243568971217E-01 -1.0714096522338799E+00 -5.5881243568971217E-01 -1.5776269690642764E-01
  51. efg O 8 -5.3718147728743415E-01 5.5466493264893069E-01 7.4650552240727164E-01 5.5466493264893069E-01 -1.5231824022664261E-01 1.0844341628755325E+00 7.4650552240727164E-01 1.0844341628755325E+00 6.8949971751410377E-01
  52. efg O 9 6.8525391825019555E-01 -7.5218195876186966E-01 1.0753371563404310E+00 -7.5218195876186966E-01 -5.2583232753152576E-01 -5.4748873780696239E-01 1.0753371563404310E+00 -5.4748873780696239E-01 -1.5942159071866666E-01
  53. efg O 10 -1.5231682522281875E-01 1.0844338678130157E+00 5.5466488622445576E-01 1.0844338678130157E+00 6.8950082607530738E-01 7.4650594133484782E-01 5.5466488622445576E-01 7.4650594133484782E-01 -5.3718400085248841E-01
  54. efg O 11 -5.2583274421303350E-01 -5.4748923298747376E-01 -7.5218081225273725E-01 -5.4748923298747376E-01 -1.5942086743446143E-01 1.0753380606682335E+00 -7.5218081225273725E-01 1.0753380606682335E+00 6.8525361164748200E-01
  55. efg O 12 6.8949952912725276E-01 7.4650498520516417E-01 1.0844329427108954E+00 7.4650498520516417E-01 -5.3718195128382784E-01 5.5466449233294046E-01 1.0844329427108954E+00 5.5466449233294046E-01 -1.5231757784341493E-01
  56. efg Na 1 1.2332870398498445E-06 -1.8919577989280768E-02 -1.8918899056997961E-02 -1.8919577989280768E-02 -1.8247667106609945E-06 -1.8918959931339758E-02 -1.8918899056997961E-02 -1.8918959931339758E-02 5.9147967892460120E-07
  57. efg Na 2 1.3266457402771443E-03 1.9701528056787598E-02 2.0089860277514061E-02 1.9701528056787598E-02 -1.3235613864101933E-03 -1.9305998030735457E-02 2.0089860277514061E-02 -1.9305998030735461E-02 -3.0843538594149717E-06
  58. efg Na 3 -1.3238632785376203E-03 -1.9305597455306391E-02 1.9702827188305388E-02 -1.9305597455306391E-02 -2.7336979029625115E-06 2.0090521458049248E-02 1.9702827188305388E-02 2.0090521458049248E-02 1.3265969764625555E-03
  59. efg Na 4 -2.6361538736760044E-06 2.0087699266835565E-02 -1.9306488052716394E-02 2.0087699266835568E-02 1.3255105621720199E-03 1.9701256952786159E-02 -1.9306488052716390E-02 1.9701256952786159E-02 -1.3228744082993198E-03
  60. efg Cl 1 1.1438401207603971E-02 1.5090174305377928E+00 -1.5059128728957285E+00 1.5090174305377928E+00 -1.2463641694764944E-02 1.4954896838867695E+00 -1.5059128728957283E+00 1.4954896838867695E+00 1.0252404871799892E-03
  61. efg Cl 2 9.5947059821121841E-07 -1.5145925769617641E+00 -1.5145938407298429E+00 -1.5145925769617641E+00 7.0193235320620239E-07 -1.5145928783019140E+00 -1.5145938407298429E+00 -1.5145928783019140E+00 -1.6614029418833813E-06
  62. efg Cl 3 1.0264883193187159E-03 -1.5059122110548273E+00 1.4954934135698501E+00 -1.5059122110548273E+00 1.1439670614101911E-02 1.5090167574480544E+00 1.4954934135698501E+00 1.5090167574480544E+00 -1.2466158933439171E-02
  63. efg Cl 4 -1.2464537226151066E-02 1.4954919948545671E+00 1.5090173653122865E+00 1.4954919948545671E+00 1.0241292136606794E-03 -1.5059141691408899E+00 1.5090173653122865E+00 -1.5059141691408899E+00 1.1440408012480309E-02
  64. efg_local O 1 6.5696872342829638E-01 -7.0881258985006790E-01 -1.0049728559161264E+00 -7.0881258985006790E-01 -5.1199951035541413E-01 5.1179454886790188E-01 -1.0049728559161264E+00 5.1179454886790188E-01 -1.4496921307288180E-01
  65. efg_local O 2 -5.0894057549674765E-01 -5.2805481865325476E-01 6.9067233099657677E-01 -5.2805481865325476E-01 -1.4517992468530269E-01 -1.0113959160654731E+00 6.9067233099657677E-01 -1.0113959160654731E+00 6.5412050018204815E-01
  66. efg_local O 3 -5.1199771286511964E-01 5.1179539238335992E-01 -7.0881202186693315E-01 5.1179539238335992E-01 -1.4496887179247203E-01 -1.0049727688433114E+00 -7.0881202186693315E-01 -1.0049727688433114E+00 6.5696658465759128E-01
  67. efg_local O 4 -1.4496859107810550E-01 -1.0049716968866518E+00 5.1179580497198307E-01 -1.0049716968866518E+00 6.5696784731260571E-01 -7.0881161121734226E-01 5.1179580497198307E-01 -7.0881161121734226E-01 -5.1199925623449838E-01
  68. efg_local O 5 -1.4688272424600321E-01 1.0155797579270920E+00 -5.1676242590098698E-01 1.0155797579270920E+00 6.4241812113740870E-01 -7.0391380833781225E-01 -5.1676242590098698E-01 -7.0391380833781225E-01 -4.9553539689140474E-01
  69. efg_local O 6 -1.4517883067038170E-01 -1.0113953217063891E+00 -5.2805618582304503E-01 -1.0113953217063891E+00 6.5411984487131680E-01 6.9067247155611600E-01 -5.2805618582304503E-01 6.9067247155611600E-01 -5.0894101420093207E-01
  70. efg_local O 7 6.5412140197466728E-01 6.9067267674145083E-01 -1.0113947771447667E+00 6.9067267674145083E-01 -5.0894088527187797E-01 -5.2805560590120892E-01 -1.0113947771447667E+00 -5.2805560590120892E-01 -1.4518051670278867E-01
  71. efg_local O 8 -5.0709227597813422E-01 5.2405770614477931E-01 6.9827442851531829E-01 5.2405770614477931E-01 -1.3976456730638706E-01 1.0248734841619380E+00 6.9827442851531829E-01 1.0248734841619380E+00 6.4685684328452486E-01
  72. efg_local O 9 6.4241923831032621E-01 -7.0391260611589002E-01 1.0155795937038041E+00 -7.0391260611589002E-01 -4.9553627517107479E-01 -5.1676241591616578E-01 1.0155795937038041E+00 -5.1676241591616578E-01 -1.4688296313924978E-01
  73. efg_local O 10 -1.3976306403714800E-01 1.0248731143473808E+00 5.2405763686177476E-01 1.0248731143473808E+00 6.4685790290491352E-01 6.9827478819351207E-01 5.2405763686177476E-01 6.9827478819351207E-01 -5.0709483886776818E-01
  74. efg_local O 11 -4.9553674042723123E-01 -5.1676291568923483E-01 -7.0391145691222834E-01 -5.1676291568923483E-01 -1.4688226766213738E-01 1.0155804864273303E+00 -7.0391145691222834E-01 1.0155804864273303E+00 6.4241900808936681E-01
  75. efg_local O 12 6.4685649626226394E-01 6.9827387054614642E-01 1.0248722375341892E+00 6.9827387054614642E-01 -5.0709272609265510E-01 5.2405728575152377E-01 1.0248722375341892E+00 5.2405728575152377E-01 -1.3976377016961042E-01
  76. efg_local Na 1 1.2495979816156935E-06 -1.8362789834022369E-02 -1.8362079144555395E-02 -1.8362789834022369E-02 -1.9744281084158385E-06 -1.8362118788816099E-02 -1.8362079144555395E-02 -1.8362118788816099E-02 7.2483012600024918E-07
  77. efg_local Na 2 1.2928345105025505E-03 1.9160683154214073E-02 1.9531467329997332E-02 1.9160683154214073E-02 -1.3237234534847404E-03 -1.8722435279833236E-02 1.9531467329997332E-02 -1.8722435279833236E-02 3.0888942974990288E-05
  78. efg_local Na 3 -1.3238116479462685E-03 -1.8721992759403547E-02 1.9161921489748601E-02 -1.8721992759403547E-02 3.1090849957173222E-05 1.9532154976788837E-02 1.9161921489748601E-02 1.9532154976788837E-02 1.2927207979868023E-03
  79. efg_local Na 4 3.1272102482434615E-05 1.9529119451432896E-02 -1.8722875066788807E-02 1.9529119451432896E-02 1.2916129115623171E-03 1.9160300516803598E-02 -1.8722875066788807E-02 1.9160300516803598E-02 -1.3228850140440127E-03
  80. efg_local Cl 1 1.1894584229824293E-02 1.4536273603277219E+00 -1.4496666262853248E+00 1.4536273603277219E+00 -1.2878507790380019E-02 1.4396388753669875E+00 -1.4496666262853248E+00 1.4396388753669875E+00 9.8392356055581665E-04
  81. efg_local Cl 2 8.2415057502148102E-07 -1.4584672674010091E+00 -1.4584685089688829E+00 -1.4584672674010091E+00 8.7192465939020315E-07 -1.4584674605229413E+00 -1.4584685089688829E+00 -1.4584674605229413E+00 -1.6960752342449339E-06
  82. efg_local Cl 3 9.8511921660031864E-04 -1.4496660113036659E+00 1.4396417377847679E+00 -1.4496660113036659E+00 1.1896036879071190E-02 1.4536265280546632E+00 1.4396417377847679E+00 1.4536265280546632E+00 -1.2881156095669701E-02
  83. efg_local Cl 4 -1.2879102359677548E-02 1.4396410717056285E+00 1.4536268614389922E+00 1.4396410717056285E+00 9.8272985175914943E-04 -1.4496673360260450E+00 1.4536268614389922E+00 -1.4496673360260450E+00 1.1896372507917276E-02
  84. efg_nonlocal O 1 -2.2279754731948248E-01 2.5343910032888406E-01 3.0883995190474622E-01 2.5343910032888406E-01 2.5861857120913262E-01 -1.6345825278786308E-01 3.0883995190474622E-01 -1.6345825278786308E-01 -3.5821023889660242E-02
  85. efg_nonlocal O 2 2.5865390679765898E-01 1.6406961641647255E-01 -2.5359945724780825E-01 1.6406961641647255E-01 -3.6204658224472719E-02 3.0960969586732534E-01 -2.5359945724780825E-01 3.0960969586732534E-01 -2.2244924857318099E-01
  86. efg_nonlocal O 3 2.5861852577904310E-01 -1.6345824840152623E-01 2.5343901282445497E-01 -1.6345824840152623E-01 -3.5821023785623074E-02 3.0883994299049056E-01 2.5343901282445497E-01 3.0883994299049056E-01 -2.2279750199341841E-01
  87. efg_nonlocal O 4 -3.5820959789438250E-02 3.0883989850616445E-01 -1.6345826385329176E-01 3.0883989850616445E-01 -2.2279756080363095E-01 2.5343901833545091E-01 -1.6345826385329176E-01 2.5343901833545091E-01 2.5861852059306695E-01
  88. efg_nonlocal O 5 -3.5882989786061803E-02 -3.0906175757611687E-01 1.6363274956455554E-01 -3.0906175757611687E-01 -2.2267142485972369E-01 2.5346769153044574E-01 1.6363274956455554E-01 2.5346769153044574E-01 2.5855441464578477E-01
  89. efg_nonlocal O 6 -3.6204710512497879E-02 3.0960967824931318E-01 1.6406962595684982E-01 3.0960967824931318E-01 -2.2244930324577472E-01 -2.5359947364480334E-01 1.6406962595684982E-01 -2.5359947364480334E-01 2.5865401375825881E-01
  90. efg_nonlocal O 7 -2.2244938647422469E-01 -2.5359947323856719E-01 3.0960965493115378E-01 -2.5359947323856719E-01 2.5865393209100007E-01 1.6406958122144211E-01 3.0960965493115378E-01 1.6406958122144211E-01 -3.6204545616773082E-02
  91. efg_nonlocal O 8 2.5865565800858492E-01 -1.6351061167973491E-01 -2.5297902922290738E-01 -1.6351061167973491E-01 -3.6652542385659820E-02 -3.0899124367626407E-01 -2.5297902922290738E-01 -3.0899124367626407E-01 -2.2200311562290315E-01
  92. efg_nonlocal O 9 -2.2267151152323672E-01 2.5346772002691875E-01 -3.0906177339882146E-01 2.5346772002691875E-01 2.5855445495797097E-01 1.6363272054802908E-01 -3.0906177339882146E-01 1.6363272054802908E-01 -3.5882943434732556E-02
  93. efg_nonlocal O 10 -3.6652630651074769E-02 -3.0899116892422362E-01 -1.6351058882120517E-01 -3.0899116892422362E-01 -2.2200306668208813E-01 -2.5297896997352487E-01 -1.6351058882120517E-01 -2.5297896997352487E-01 2.5865569733316429E-01
  94. efg_nonlocal O 11 2.5855450353261944E-01 1.6363272514058713E-01 2.5346771733238982E-01 1.6363272514058713E-01 -3.5882915627640455E-02 -3.0906176179454548E-01 2.5346771733238982E-01 -3.0906176179454548E-01 -2.2267158790499064E-01
  95. efg_nonlocal O 12 -2.2200295698749356E-01 -2.5297900845584292E-01 -3.0899121721315237E-01 -2.5297900845584292E-01 2.5865563412671150E-01 -1.6351063160246920E-01 -3.0899121721315237E-01 -1.6351063160246920E-01 -3.6652677139208528E-02
  96. efg_nonlocal Na 1 -1.6310941232080401E-08 -2.6003710087254620E-02 -2.6003741844438742E-02 -2.6003710087254620E-02 1.4966139814148285E-07 -2.6003763074519674E-02 -2.6003741844438742E-02 -2.6003763074519674E-02 -1.3335044823170681E-07
  97. efg_nonlocal Na 2 1.3919498393931027E-04 2.6068883245818585E-02 2.6089779800581692E-02 2.6068883245818585E-02 -1.3192772831812499E-04 -2.5912862956452461E-02 2.6089779800581692E-02 -2.5912862956452461E-02 -7.2672556067026536E-06
  98. efg_nonlocal Na 3 -1.3214142598472699E-04 -2.5912904901452795E-02 2.6068944041802003E-02 -2.5912904901452795E-02 -7.1185066324398871E-06 2.6089753334324912E-02 2.6068944041802003E-02 2.6089753334324912E-02 1.3925993264159490E-04
  99. efg_nonlocal Na 4 -7.2022151267412126E-06 2.6089966668467419E-02 -2.5912913191477639E-02 2.6089966668467419E-02 1.3928140477579968E-04 2.6068994779227750E-02 -2.5912913191477639E-02 2.6068994779227750E-02 -1.3207918964786318E-04
  100. efg_nonlocal Cl 1 -5.9902772421389222E-04 -1.5678066573525617E-01 1.5615165577368639E-01 -1.5678066573525617E-01 -6.1184472538640747E-05 -1.5598855735857220E-01 1.5615165577368639E-01 -1.5598855735857220E-01 6.6021219677240401E-04
  101. efg_nonlocal Cl 2 1.3532002284808072E-07 1.5634749499896006E-01 1.5634747279875505E-01 1.5634749499896006E-01 -1.6999230652190539E-07 1.5634738678074256E-01 1.5634747279875505E-01 1.5634738678074256E-01 3.4672292263958477E-08
  102. efg_nonlocal Cl 3 6.6026437286647688E-04 1.5615170263292844E-01 -1.5598769009327196E-01 1.5615170263292844E-01 -5.9921096696386594E-04 -1.5678050655193565E-01 -1.5598769009327196E-01 -1.5678050655193565E-01 -6.1053405923907483E-05
  103. efg_nonlocal Cl 4 -6.1485434627707100E-05 -1.5598844272941537E-01 -1.5678023207203284E-01 -1.5598844272941537E-01 6.6029463204905401E-04 1.5615106926924494E-01 -1.5678023207203284E-01 1.5615106926924494E-01 -5.9880919743091239E-04
  104. </magres>
  105. <magres_old>
  106. ==========================================================================
  107. Using the following values of the electric quadrupole moment
  108. O Isotope 17 Q = -0.0256 Barn
  109. Na Isotope 23 Q = 0.1040 Barn
  110. Cl Isotope 35 Q = -0.0817 Barn
  111. ==========================================================================
  112.  
  113. ============
  114. Atom: O 1
  115. ============
  116. O 1 Coordinates 2.679 0.030 1.291 A
  117.  
  118. TOTAL tensor
  119.  
  120. 0.6998 -0.7570 -1.0648
  121. -0.7570 -0.5422 0.5426
  122. -1.0648 0.5426 -0.1576
  123.  
  124. O 1 Eigenvalue V_xx -0.8650
  125. O 1 Eigenvector V_xx 0.6404 0.4100 0.6495
  126. O 1 Eigenvalue V_yy -0.9256
  127. O 1 Eigenvector V_yy 0.0264 0.8333 -0.5521
  128. O 1 Eigenvalue V_zz 1.7906
  129. O 1 Eigenvector V_zz -0.7676 0.3707 0.5228
  130.  
  131. O 1 Cq: -10.7621 (MHz)
  132. O 1 Eta: 0.0339
  133. ============
  134. Atom: O 2
  135. ============
  136. O 2 Coordinates 3.318 1.995 3.894 A
  137.  
  138. TOTAL tensor
  139.  
  140. -0.5391 -0.5588 0.7392
  141. -0.5588 -0.1578 -1.0714
  142. 0.7392 -1.0714 0.6969
  143.  
  144. O 2 Eigenvalue V_xx -0.8495
  145. O 2 Eigenvector V_xx -0.5683 0.5238 0.6346
  146. O 2 Eigenvalue V_yy -0.9413
  147. O 2 Eigenvector V_yy -0.7353 -0.6694 -0.1060
  148. O 2 Eigenvalue V_zz 1.7907
  149. O 2 Eigenvector V_zz 0.3692 -0.5269 0.7656
  150.  
  151. O 2 Cq: -10.7631 (MHz)
  152. O 2 Eta: 0.0513
  153. ============
  154. Atom: O 3
  155. ============
  156. O 3 Coordinates 0.030 1.291 2.679 A
  157.  
  158. TOTAL tensor
  159.  
  160. -0.5422 0.5426 -0.7570
  161. 0.5426 -0.1576 -1.0648
  162. -0.7570 -1.0648 0.6998
  163.  
  164. O 3 Eigenvalue V_xx -0.8650
  165. O 3 Eigenvector V_xx 0.4100 0.6495 0.6404
  166. O 3 Eigenvalue V_yy -0.9256
  167. O 3 Eigenvector V_yy -0.8333 0.5521 -0.0264
  168. O 3 Eigenvalue V_zz 1.7906
  169. O 3 Eigenvector V_zz -0.3707 -0.5228 0.7676
  170.  
  171. O 3 Cq: -10.7621 (MHz)
  172. O 3 Eta: 0.0339
  173. ============
  174. Atom: O 4
  175. ============
  176. O 4 Coordinates 1.291 2.679 0.030 A
  177.  
  178. TOTAL tensor
  179.  
  180. -0.1576 -1.0648 0.5426
  181. -1.0648 0.6998 -0.7570
  182. 0.5426 -0.7570 -0.5422
  183.  
  184. O 4 Eigenvalue V_xx -0.8650
  185. O 4 Eigenvector V_xx -0.6495 -0.6404 -0.4100
  186. O 4 Eigenvalue V_yy -0.9256
  187. O 4 Eigenvector V_yy -0.5521 0.0264 0.8333
  188. O 4 Eigenvalue V_zz 1.7906
  189. O 4 Eigenvector V_zz 0.5228 -0.7676 0.3707
  190.  
  191. O 4 Cq: -10.7621 (MHz)
  192. O 4 Eta: 0.0339
  193. ============
  194. Atom: O 5
  195. ============
  196. O 5 Coordinates 4.579 0.607 6.544 A
  197.  
  198. TOTAL tensor
  199.  
  200. -0.1594 1.0753 -0.5475
  201. 1.0753 0.6853 -0.7522
  202. -0.5475 -0.7522 -0.5258
  203.  
  204. O 5 Eigenvalue V_xx -0.8688
  205. O 5 Eigenvector V_xx 0.4784 -0.6281 -0.6137
  206. O 5 Eigenvalue V_yy -0.9226
  207. O 5 Eigenvector V_yy 0.7032 -0.1446 0.6961
  208. O 5 Eigenvalue V_zz 1.7914
  209. O 5 Eigenvector V_zz 0.5260 0.7646 -0.3725
  210.  
  211. O 5 Cq: -10.7672 (MHz)
  212. O 5 Eta: 0.0300
  213. ============
  214. Atom: O 6
  215. ============
  216. O 6 Coordinates 1.995 3.894 3.318 A
  217.  
  218. TOTAL tensor
  219.  
  220. -0.1578 -1.0714 -0.5588
  221. -1.0714 0.6969 0.7392
  222. -0.5588 0.7392 -0.5391
  223.  
  224. O 6 Eigenvalue V_xx -0.8495
  225. O 6 Eigenvector V_xx 0.5238 0.6346 -0.5683
  226. O 6 Eigenvalue V_yy -0.9413
  227. O 6 Eigenvector V_yy -0.6694 -0.1060 -0.7353
  228. O 6 Eigenvalue V_zz 1.7907
  229. O 6 Eigenvector V_zz 0.5269 -0.7656 -0.3692
  230.  
  231. O 6 Cq: -10.7631 (MHz)
  232. O 6 Eta: 0.0513
  233. ============
  234. Atom: O 7
  235. ============
  236. O 7 Coordinates 3.894 3.318 1.995 A
  237.  
  238. TOTAL tensor
  239.  
  240. 0.6969 0.7392 -1.0714
  241. 0.7392 -0.5391 -0.5588
  242. -1.0714 -0.5588 -0.1578
  243.  
  244. O 7 Eigenvalue V_xx -0.8495
  245. O 7 Eigenvector V_xx 0.6346 -0.5683 0.5238
  246. O 7 Eigenvalue V_yy -0.9413
  247. O 7 Eigenvector V_yy -0.1060 -0.7353 -0.6694
  248. O 7 Eigenvalue V_zz 1.7907
  249. O 7 Eigenvector V_zz -0.7656 -0.3692 0.5268
  250.  
  251. O 7 Cq: -10.7631 (MHz)
  252. O 7 Eta: 0.0513
  253. ============
  254. Atom: O 8
  255. ============
  256. O 8 Coordinates 3.256 5.282 5.967 A
  257.  
  258. TOTAL tensor
  259.  
  260. -0.5372 0.5547 0.7465
  261. 0.5547 -0.1523 1.0844
  262. 0.7465 1.0844 0.6895
  263.  
  264. O 8 Eigenvalue V_xx -0.8666
  265. O 8 Eigenvector V_xx 0.5960 0.4959 -0.6315
  266. O 8 Eigenvalue V_yy -0.9346
  267. O 8 Eigenvector V_yy -0.7129 0.6887 -0.1321
  268. O 8 Eigenvalue V_zz 1.8012
  269. O 8 Eigenvector V_zz 0.3694 0.5290 0.7640
  270.  
  271. O 8 Cq: -10.8262 (MHz)
  272. O 8 Eta: 0.0377
  273. ============
  274. Atom: O 9
  275. ============
  276. O 9 Coordinates 0.607 6.544 4.579 A
  277.  
  278. TOTAL tensor
  279.  
  280. 0.6853 -0.7522 1.0753
  281. -0.7522 -0.5258 -0.5475
  282. 1.0753 -0.5475 -0.1594
  283.  
  284. O 9 Eigenvalue V_xx -0.8688
  285. O 9 Eigenvector V_xx 0.6281 0.6137 -0.4784
  286. O 9 Eigenvalue V_yy -0.9226
  287. O 9 Eigenvector V_yy -0.1446 0.6961 0.7032
  288. O 9 Eigenvalue V_zz 1.7914
  289. O 9 Eigenvector V_zz -0.7646 0.3725 -0.5260
  290.  
  291. O 9 Cq: -10.7672 (MHz)
  292. O 9 Eta: 0.0300
  293. ============
  294. Atom: O 10
  295. ============
  296. O 10 Coordinates 5.282 5.967 3.256 A
  297.  
  298. TOTAL tensor
  299.  
  300. -0.1523 1.0844 0.5547
  301. 1.0844 0.6895 0.7465
  302. 0.5547 0.7465 -0.5372
  303.  
  304. O 10 Eigenvalue V_xx -0.8666
  305. O 10 Eigenvector V_xx 0.4959 -0.6315 0.5960
  306. O 10 Eigenvalue V_yy -0.9346
  307. O 10 Eigenvector V_yy -0.6886 0.1321 0.7130
  308. O 10 Eigenvalue V_zz 1.8012
  309. O 10 Eigenvector V_zz 0.5290 0.7640 0.3694
  310.  
  311. O 10 Cq: -10.8262 (MHz)
  312. O 10 Eta: 0.0377
  313. ============
  314. Atom: O 11
  315. ============
  316. O 11 Coordinates 6.544 4.579 0.607 A
  317.  
  318. TOTAL tensor
  319.  
  320. -0.5258 -0.5475 -0.7522
  321. -0.5475 -0.1594 1.0753
  322. -0.7522 1.0753 0.6853
  323.  
  324. O 11 Eigenvalue V_xx -0.8688
  325. O 11 Eigenvector V_xx -0.6137 0.4784 -0.6281
  326. O 11 Eigenvalue V_yy -0.9226
  327. O 11 Eigenvector V_yy -0.6961 -0.7032 0.1446
  328. O 11 Eigenvalue V_zz 1.7914
  329. O 11 Eigenvector V_zz -0.3725 0.5260 0.7646
  330.  
  331. O 11 Cq: -10.7672 (MHz)
  332. O 11 Eta: 0.0300
  333. ============
  334. Atom: O 12
  335. ============
  336. O 12 Coordinates 5.967 3.256 5.282 A
  337.  
  338. TOTAL tensor
  339.  
  340. 0.6895 0.7465 1.0844
  341. 0.7465 -0.5372 0.5547
  342. 1.0844 0.5547 -0.1523
  343.  
  344. O 12 Eigenvalue V_xx -0.8666
  345. O 12 Eigenvector V_xx 0.6315 -0.5960 -0.4959
  346. O 12 Eigenvalue V_yy -0.9346
  347. O 12 Eigenvector V_yy 0.1321 0.7130 -0.6887
  348. O 12 Eigenvalue V_zz 1.8012
  349. O 12 Eigenvector V_zz -0.7640 -0.3694 -0.5290
  350.  
  351. O 12 Cq: -10.8262 (MHz)
  352. O 12 Eta: 0.0377
  353. ============
  354. Atom: Na 1
  355. ============
  356. Na 1 Coordinates 0.451 0.451 0.451 A
  357.  
  358. TOTAL tensor
  359.  
  360. 0.0000 -0.0189 -0.0189
  361. -0.0189 0.0000 -0.0189
  362. -0.0189 -0.0189 0.0000
  363.  
  364. Na 1 Eigenvalue V_xx 0.0189
  365. Na 1 Eigenvector V_xx 0.1477 -0.7693 0.6216
  366. Na 1 Eigenvalue V_yy 0.0189
  367. Na 1 Eigenvector V_yy -0.8030 0.2736 0.5294
  368. Na 1 Eigenvalue V_zz -0.0378
  369. Na 1 Eigenvector V_zz -0.5773 -0.5774 -0.5773
  370.  
  371. Na 1 Cq: -0.9246 (MHz)
  372. Na 1 Eta: 0.0000
  373. ============
  374. Atom: Na 2
  375. ============
  376. Na 2 Coordinates 3.739 2.835 6.123 A
  377.  
  378. TOTAL tensor
  379.  
  380. 0.0013 0.0197 0.0201
  381. 0.0197 -0.0013 -0.0193
  382. 0.0201 -0.0193 0.0000
  383.  
  384. Na 2 Eigenvalue V_xx 0.0185
  385. Na 2 Eigenvector V_xx 0.2138 0.7825 -0.5848
  386. Na 2 Eigenvalue V_yy 0.0209
  387. Na 2 Eigenvector V_yy 0.7946 0.2090 0.5701
  388. Na 2 Eigenvalue V_zz -0.0394
  389. Na 2 Eigenvector V_zz -0.5683 0.5865 0.5771
  390.  
  391. Na 2 Cq: -0.9630 (MHz)
  392. Na 2 Eta: 0.0618
  393. ============
  394. Atom: Na 3
  395. ============
  396. Na 3 Coordinates 2.835 6.123 3.739 A
  397.  
  398. TOTAL tensor
  399.  
  400. -0.0013 -0.0193 0.0197
  401. -0.0193 0.0000 0.0201
  402. 0.0197 0.0201 0.0013
  403.  
  404. Na 3 Eigenvalue V_xx 0.0185
  405. Na 3 Eigenvector V_xx 0.7825 -0.5849 0.2136
  406. Na 3 Eigenvalue V_yy 0.0209
  407. Na 3 Eigenvector V_yy 0.2092 0.5699 0.7946
  408. Na 3 Eigenvalue V_zz -0.0394
  409. Na 3 Eigenvector V_zz 0.5865 0.5771 -0.5683
  410.  
  411. Na 3 Cq: -0.9630 (MHz)
  412. Na 3 Eta: 0.0618
  413. ============
  414. Atom: Na 4
  415. ============
  416. Na 4 Coordinates 6.123 3.739 2.835 A
  417.  
  418. TOTAL tensor
  419.  
  420. 0.0000 0.0201 -0.0193
  421. 0.0201 0.0013 0.0197
  422. -0.0193 0.0197 -0.0013
  423.  
  424. Na 4 Eigenvalue V_xx 0.0185
  425. Na 4 Eigenvector V_xx -0.5848 0.2137 0.7825
  426. Na 4 Eigenvalue V_yy 0.0209
  427. Na 4 Eigenvector V_yy 0.5700 0.7946 0.2090
  428. Na 4 Eigenvalue V_zz -0.0394
  429. Na 4 Eigenvector V_zz -0.5771 0.5683 -0.5865
  430.  
  431. Na 4 Cq: -0.9630 (MHz)
  432. Na 4 Eta: 0.0617
  433. ============
  434. Atom: Cl 1
  435. ============
  436. Cl 1 Coordinates 3.825 6.037 0.537 A
  437.  
  438. TOTAL tensor
  439.  
  440. 0.0114 1.5090 -1.5059
  441. 1.5090 -0.0125 1.4955
  442. -1.5059 1.4955 0.0010
  443.  
  444. Cl 1 Eigenvalue V_xx 1.4896
  445. Cl 1 Eigenvector V_xx -0.0629 -0.7352 -0.6750
  446. Cl 1 Eigenvalue V_yy 1.5173
  447. Cl 1 Eigenvector V_yy -0.8144 -0.3531 0.4605
  448. Cl 1 Eigenvalue V_zz -3.0070
  449. Cl 1 Eigenvector V_zz -0.5769 0.5786 -0.5765
  450.  
  451. Cl 1 Cq: 57.6881 (MHz)
  452. Cl 1 Eta: 0.0092
  453. ============
  454. Atom: Cl 2
  455. ============
  456. Cl 2 Coordinates 2.749 2.749 2.749 A
  457.  
  458. TOTAL tensor
  459.  
  460. 0.0000 -1.5146 -1.5146
  461. -1.5146 0.0000 -1.5146
  462. -1.5146 -1.5146 0.0000
  463.  
  464. Cl 2 Eigenvalue V_xx 1.5146
  465. Cl 2 Eigenvector V_xx 0.0276 -0.7205 0.6929
  466. Cl 2 Eigenvalue V_yy 1.5146
  467. Cl 2 Eigenvector V_yy -0.8160 0.3841 0.4319
  468. Cl 2 Eigenvalue V_zz -3.0292
  469. Cl 2 Eigenvector V_zz -0.5774 -0.5774 -0.5774
  470.  
  471. Cl 2 Cq: 58.1146 (MHz)
  472. Cl 2 Eta: 0.0000
  473. ============
  474. Atom: Cl 3
  475. ============
  476. Cl 3 Coordinates 0.537 3.825 6.037 A
  477.  
  478. TOTAL tensor
  479.  
  480. 0.0010 -1.5059 1.4955
  481. -1.5059 0.0114 1.5090
  482. 1.4955 1.5090 -0.0125
  483.  
  484. Cl 3 Eigenvalue V_xx 1.4896
  485. Cl 3 Eigenvector V_xx -0.6749 -0.0629 -0.7352
  486. Cl 3 Eigenvalue V_yy 1.5173
  487. Cl 3 Eigenvector V_yy 0.4605 -0.8144 -0.3531
  488. Cl 3 Eigenvalue V_zz -3.0070
  489. Cl 3 Eigenvector V_zz -0.5765 -0.5769 0.5786
  490.  
  491. Cl 3 Cq: 57.6881 (MHz)
  492. Cl 3 Eta: 0.0092
  493. ============
  494. Atom: Cl 4
  495. ============
  496. Cl 4 Coordinates 6.037 0.537 3.825 A
  497.  
  498. TOTAL tensor
  499.  
  500. -0.0125 1.4955 1.5090
  501. 1.4955 0.0010 -1.5059
  502. 1.5090 -1.5059 0.0114
  503.  
  504. Cl 4 Eigenvalue V_xx 1.4896
  505. Cl 4 Eigenvector V_xx -0.7352 -0.6750 -0.0629
  506. Cl 4 Eigenvalue V_yy 1.5173
  507. Cl 4 Eigenvector V_yy 0.3531 -0.4605 0.8144
  508. Cl 4 Eigenvalue V_zz -3.0070
  509. Cl 4 Eigenvector V_zz 0.5786 -0.5765 -0.5769
  510.  
  511. Cl 4 Cq: 57.6882 (MHz)
  512. Cl 4 Eta: 0.0092
  513. </magres_old>
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