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understanding dmftproj ctqmc.out file #138

Closed wasimrajamondal closed 11 years ago

wasimrajamondal commented 11 years ago

I have run the example file of ce-gamma phase in non-polarised without spin-orbit coupling with HubbardI impurity solver. After running the dmftproj, ctqmcout file has been generated. I want to see the projectors, Plm alphasigma for each k-point which is described in the dmftproj mannual. I giving the output file step by step .

The first part is [1] 13.605698

         Definition of 1-electron volt.

Next part [2]

             104

Number of k-points in the irreducible brillouin zone.

Next part [3]

          0
          0

This indicates non-spin polarised. This indicates without spin-orbit coupling.

Next part [4] 8.0000000835862011 11.999999999900000 This indicates total charge below the lower limit of energy window. second line indicates total number of electrons upto the Fermi-level.

Next part [5] 4 1 1 0 1 1 1 1 3 1 1 2 5 1 1 3 7 First line indicates total number of orbital included. In the second phase vertically first line give associated atom. vertically in the second line corresponding atomic sort. vertically third line l-values. vertically fourth line (2l+1) value.

Next part [6] 1 1 1 3 7 0 1 First line is the number of correlated orbitals. Horizontally in the second line 1 stands for associated atom. 1 stands for atomic sort. 3 stands for l value of the correlated orbital. 0 stands for non spin-orbit. 1 stands for number of irrudicible representation.

Next part [7]

         -5.27090436347396918E-098  2.10853058735134782E-081 -5.44463854950278929E-065  1.02673310684656212E-048 -1.45213616539025738E-032  1.49987988652184615E-016  -1.0000000000000000

2.10853058735134782E-081 -7.02899814278106989E-065 1.45201988463987216E-048 -2.05363065950736203E-032 1.93633660727019372E-016 -1.0000000000000000 -1.49987988652184615E-016 -5.44463854950278845E-065 1.45201988463987216E-048 -2.24963967399278641E-032 2.12115047744981358E-016 -1.0000000000000000 -1.93633660727019372E-016 -1.45213616539025738E-032 1.02673310684656197E-048 -2.05363065950736176E-032 2.12115047744981358E-016 -1.0000000000000000 -2.12115047744981358E-016 -2.05363065950736176E-032 -1.02673310684656197E-048 -1.45213616539025738E-032 1.93633660727019372E-016 -1.0000000000000000 -2.12115047744981358E-016 -2.24963967399278641E-032 -1.45201988463987216E-048 -5.44463854950278845E-065 1.49987988652184615E-016 -1.0000000000000000 -1.93633660727019372E-016 -2.05363065950736203E-032 -1.45201988463987216E-048 -7.02899814278106989E-065 -2.10853058735134782E-081 -1.0000000000000000 -1.49987988652184615E-016 -1.45213616539025738E-032 -1.02673310684656212E-048 -5.44463854950278929E-065 -2.10853058735134782E-081 -5.27090436347396918E-098 -1.93643489217009471E-113 7.74635986349786912E-097 -2.00026168859621025E-080 3.77203165897226905E-064 -5.33488552425651504E-048 5.51028731701511645E-032 -3.67381906146713177E-016 5.16423990899857872E-097 -1.72155115733107761E-080 3.55630555321284529E-064 -5.02977830807430928E-048 4.74250022480388863E-032 -2.44921270764475452E-016 -3.67352487801007800E-032 -6.66753896198736625E-081 1.77815277660642265E-064 -2.75492303858246749E-048 2.59757435209841059E-032 -1.22460635382237726E-016 -2.37125011240194431E-032 -1.77829517475217168E-048 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.77829517475217168E-048 -2.37125011240194431E-032 1.22460635382237726E-016 2.59757435209841059E-032 2.75492303858246749E-048 1.77815277660642265E-064 6.66753896198736625E-081 -3.67352487801007800E-032 2.44921270764475452E-016 4.74250022480388863E-032 5.02977830807430928E-048 3.55630555321284529E-064 1.72155115733107761E-080 5.16423990899857872E-097 3.67381906146713177E-016 5.51028731701511645E-032 5.33488552425651504E-048 3.77203165897226905E-064 2.00026168859621025E-080 7.74635986349786912E-097 1.93643489217009471E-113

These are the spinor-rotation matrix. I am not sure. please tell me what are these?

Next part [8] 1 7

Here 1 for number of irep in the considered basis 7 stands for (2l+1)

Next part [9]

          1.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000        0.0000000000000000

0.0000000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 1.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000 0.0000000000000000

These are the basis transforamtion matrix.

Next part [10] 11 what 11 stands for?

Next part [11] 13 13 13 13 13 13 11 11 13 13 13 13 12 11 11 11 12 12 13 13 13 13 13 13 12 11 11 11 12 12 12 13 13 13 12 11 11 11 12 12 12 13 12 11 11 11 12

What is this one dimensional array?

Next part [12] -1.35385446269769592E-015 2.25855786627309662E-015 -3.54628031517232323E-002 0.55583004988583984 -4.79098511728920373E-002 0.18001406996684288 -0.22167586297770492 0.32550691069843479 -5.91392172772851146E-016 -9.99604666234728107E-016 -2.37052799978870385E-015 1.32545498071099754E-015 -1.35125804000989049E-015 6.28540380936172479E-016 0.70710677330769001 2.55379807977521708E-014 -2.55770647737259161E-015 2.16828048423266304E-014 1.76111488276670583E-015 -3.60491973008169627E-015 1.84420226333807227E-015 -3.34350123065908083E-015 -8.00539671274114046E-016 -5.25698478000897922E-015 -8.41298787877211202E-016 -3.40495957430406887E-016 -8.48068258544111259E-016 6.72933421996904753E-015 -2.74693692032840463E-002 0.43054410530589232 -3.71108111423706435E-002 -0.23239716502151772 0.28618230852295040 -0.42022761473683323 -2.41410222138504324E-015 -5.04602763748215883E-015 -1.78253888807169911E-015 7.11660820917879364E-016 -1.70080709560484929E-015 5.49674552026407003E-031 -1.01068334856597204E-017 -1.89244284808188625E-017 -1.42846098928640615E-016 -6.49600266993932462E-017 -8.04001681645373306E-018 -1.99410194445522868E-017 1.47745431938846525E-018 7.96206778247988197E-031 1.82276446405515253E-030 2.50696505673688506E-031 -4.08466107658704356E-031 4.90892873122304076E-031 -8.48068258544111555E-016 6.47734758486168021E-015 -2.74693692032840359E-002 0.43054410530589221 -3.71108111423705464E-002 -0.23239716502151775 0.28618230852295018 -0.42022761473683329 -2.41410222138504206E-015 -5.04602763748215883E-015 -1.78253888807169792E-015 7.11660820917879759E-016 -1.70080709560484870E-015 -6.28540380936172381E-016 -0.70710677330768990 -2.55448307431364057E-014 2.52674577218169646E-015 -2.16776861438427455E-014 -1.66826750651657981E-015 3.54458662288774140E-015 -1.68801720828539670E-015 3.34350123065908044E-015 8.00539671274114736E-016 5.25698478000897922E-015 8.41298787877210906E-016 3.40495957430407035E-016 -1.35385446269769592E-015 2.32989654835828588E-015 -3.54628031517231698E-002 0.55583004988584006 -4.79098511728920720E-002 0.18001406996684288 -0.22167586297770484 0.32550691069843474 -5.91392172772852329E-016 -9.99604666234729290E-016 -2.37052799978870385E-015 1.32545498071099754E-015 -1.35125804000989088E-015 -1.43092134813765924E-016 -2.63612993792873150E-014 0.49352283361040894 5.36411438043777611E-002 0.25701721537552125 -0.30894984051285518 -0.30143787033706687 -3.44268630449706403E-002 -5.73808769964794394E-016 -1.58603260953533310E-015 -2.42542918613427963E-015 1.51192392628119531E-015 -1.57732992509396423E-016 1.14566814748371971E-016 1.77764647136305013E-015 6.43653459749260763E-015 5.42750678450082568E-015 -1.00730161097587234E-014 -0.39881468774836987 0.35588396845085657 0.46291840811333929 1.20101986961115760E-015 1.31562839930586762E-015 1.01297339317185957E-015 1.44408402495383927E-015 7.88267257714087569E-016 1.76446855807347848E-016 1.88623779084158512E-014 -0.38228114310924360 -4.15502513251595970E-002 -0.19908467896760640 -0.39885252903991153 -0.38915461724388711 -4.44448890784514342E-002 3.27498961841336846E-015 3.18757568431706695E-015 -8.31513645435311227E-015 5.60379401120839563E-016 7.65288790690028642E-017 -4.28592866070097475E-015 -1.02663323561411158E-014 -0.46536905234672304 4.64961740583398550E-002 0.88389466479047085 -1.13845520880590350E-014 3.74348224323450270E-015 1.22701397717801430E-014 -1.72103132801836093E-015 -1.30922037195819007E-014 -1.95652950489412220E-015 1.72543680696701034E-015 -1.23126189638501124E-015 -1.76446855807346936E-016 -1.88347629347054475E-014 0.38228114310924344 4.15502513251594513E-002 0.19908467896760618 0.39885252903991153 0.38915461724388689 4.44448890784512329E-002 -3.27498961841336728E-015 -3.18757568431706379E-015 8.31513645435311069E-015 -5.60379401120840451E-016 -7.65288790690025561E-017 1.14566814748371996E-016 1.79627219581874996E-015 6.62265006395843503E-015 5.38000868907582408E-015 -9.95588927680909657E-015 -0.39881468774836970 0.35588396845085662 0.46291840811333906 1.20101986961115603E-015 1.31562839930586604E-015 1.01297339317186214E-015 1.44408402495383907E-015 7.88267257714087471E-016 1.43092134813766392E-016 2.62554419800641345E-014 -0.49352283361040888 -5.36411438043777056E-002 -0.25701721537552141 0.30894984051285507 0.30143787033706687 3.44268630449706334E-002 5.73808769964795676E-016 1.58603260953533547E-015 2.42542918613427884E-015 -1.51192392628119492E-015 1.57732992509396497E-016

These are the projectros P lmalphasigma for each k value.

Next part [13]

           5.83090400323271751E-003

2.91545200161635876E-003 4.37317788600921631E-003 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 8.74635577201843262E-003 4.37317788600921631E-003 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 8.74635577201843262E-003 4.37317788600921631E-003 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 8.74635577201843262E-003 4.37317788600921631E-003 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 1.74927115440368652E-002 8.74635577201843262E-003

These are the eigen value ?

Please help me.

leopo commented 11 years ago

This file is printed out by outputqmc.f routine of dmftproj, which you may find in the pytriqs/Wien2k/dmftproj directory of your TRIQS source. It is quite extensively commented, so there one can find out the meaning of different entities in the *.ctqmcout file .

wasimrajamondal commented 11 years ago

closed.