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example:electronic_structure_analysis [2009/11/07 10:21]
jelen 		example:electronic_structure_analysis [2009/11/24 10:18]
jelen
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-Finishing the calculation,​ ''​ eigen.dat''​ file appears in the working directory, which lists in ascending order all eigenvalues of molecular orbitals:+Finishing the calculation,​ ''​eigen.dat''​ file appears in the working directory, which lists in ascending order all eigenvalues of molecular orbitals:
  
  
            ​1 ​        142            ​1 ​        142
-  ------ the energy eigenvalues ​----+   --- the energy eigenvalues ---
       -20.77644 ​   -20.17576 ​   -19.32420 ​   -18.49408       -20.77644 ​   -20.17576 ​   -19.32420 ​   -18.49408
-    ​-18.49262 ​   -17.56440 ​   -17.48782 ​   -16.37893 +     -18.49262 ​   -17.56440 ​   -17.48782 ​   -16.37893 
-    -16.35960 ​   -14.45772 ​   -13.77290 ​   -12.91450 +     ​-16.35960 ​   -14.45772 ​   -13.77290 ​   -12.91450 
-    -12.55894 ​   -12.31129 ​   -11.72733 ​   -10.57604 +     ​-12.55894 ​   -12.31129 ​   -11.72733 ​   -10.57604 
-    -10.47081 ​   -10.27380 ​    ​-9.84700 ​    ​-9.75059 +     ​-10.47081 ​   -10.27380 ​    ​-9.84700 ​    ​-9.75059 
-     ​-9.28453 ​    ​-9.25281 ​    ​-8.86563 ​    ​-8.08602 +      -9.28453 ​    ​-9.25281 ​    ​-8.86563 ​    ​-8.08602 
-     ​-7.86517 ​    ​-7.84647 ​    ​-7.63290 ​    ​-7.56571 +      -7.86517 ​    ​-7.84647 ​    ​-7.63290 ​    ​-7.56571 
-     ​-7.38417 ​    ​-7.07353 ​    ​-6.59935 ​    ​-5.95037 +      -7.38417 ​    ​-7.07353 ​    ​-6.59935 ​    ​-5.95037 
-     ​-5.93908 ​    ​-5.79952 ​    ​-4.77435 ​    ​-3.52791 +      -5.93908 ​    ​-5.79952 ​    ​-4.77435 ​    ​-3.52791 
-     ​-1.31315 ​    ​-0.15600 ​     0.13238 ​     0.36040 +      -1.31315 ​    ​-0.15600 ​     0.13238 ​     0.36040 
-      0.95653 ​     0.98146 ​     1.60240 ​     2.20926 +       ​0.95653 ​     0.98146 ​     1.60240 ​     2.20926 
-      2.36855 ​     2.46027 ​     2.81924 ​     3.35559 +       ​2.36855 ​     2.46027 ​     2.81924 ​     3.35559 
-      4.89158 ​     5.47431 ​     5.80665 ​     5.83704 +       ​4.89158 ​     5.47431 ​     5.80665 ​     5.83704 
-      6.03328 ​     6.93077 ​     6.98308 ​     7.45317 +       ​6.03328 ​     6.93077 ​     6.98308 ​     7.45317 
-      7.80996 ​     9.21705 ​     9.23329 ​     9.72755 +       ​7.80996 ​     9.21705 ​     9.23329 ​     9.72755 
-     ​10.35864 ​    ​10.52539 ​    ​11.11532 ​    ​11.31138 +      10.35864 ​    ​10.52539 ​    ​11.11532 ​    ​11.31138 
-     ​11.34314 ​    ​11.65157 ​    ​11.71850 ​    ​11.98661 +      11.34314 ​    ​11.65157 ​    ​11.71850 ​    ​11.98661 
-     ​12.43798 ​    ​12.47948 ​    ​12.64843 ​    ​13.13170 +      12.43798 ​    ​12.47948 ​    ​12.64843 ​    ​13.13170 
-     ​14.04051 ​    ​14.19757 ​    ​14.55861 ​    ​15.06387 +      14.04051 ​    ​14.19757 ​    ​14.55861 ​    ​15.06387 
-     ​15.21110 ​    ​15.30968 ​    ​15.37279 ​    ​15.99312 +      15.21110 ​    ​15.30968 ​    ​15.37279 ​    ​15.99312 
-     ​16.04862 ​    ​16.43805 ​    ​16.46738 ​    ​16.88387 +      16.04862 ​    ​16.43805 ​    ​16.46738 ​    ​16.88387 
-     ​16.99408 ​    ​17.25263 ​    ​17.61341 ​    ​18.59642 +      16.99408 ​    ​17.25263 ​    ​17.61341 ​    ​18.59642 
-     ​18.93562 ​    ​19.46990 ​    ​19.80628 ​    ​20.31527 +      18.93562 ​    ​19.46990 ​    ​19.80628 ​    ​20.31527 
-     ​20.34526 ​    ​21.40842 ​    ​21.74713 ​    ​22.24177 +      20.34526 ​    ​21.40842 ​    ​21.74713 ​    ​22.24177 
-     ​22.61195 ​    ​22.76252 ​    ​23.34774 ​    ​24.49545 +      22.61195 ​    ​22.76252 ​    ​23.34774 ​    ​24.49545 
-     ​24.59028 ​    ​24.93521 ​    ​25.67988 ​    ​25.78261 +      24.59028 ​    ​24.93521 ​    ​25.67988 ​    ​25.78261 
-     ​26.51534 ​    ​27.32112 ​    ​27.55584 ​    ​28.04580 +      26.51534 ​    ​27.32112 ​    ​27.55584 ​    ​28.04580 
-     ​28.47919 ​    ​28.76664 ​    ​29.50683 ​    ​30.65046 +      28.47919 ​    ​28.76664 ​    ​29.50683 ​    ​30.65046 
-     ​30.90050 ​    ​31.21945 ​    ​33.09324 ​    ​34.44970 +      30.90050 ​    ​31.21945 ​    ​33.09324 ​    ​34.44970 
-     ​35.52433 ​    ​35.86108 ​    ​37.34994 ​    ​37.88428 +      35.52433 ​    ​35.86108 ​    ​37.34994 ​    ​37.88428 
-     ​38.35645 ​    ​41.40826 ​    ​42.20641 ​    ​43.29368 +      38.35645 ​    ​41.40826 ​    ​42.20641 ​    ​43.29368 
-     ​43.70757 ​    ​47.36562 ​    ​48.51939 ​    ​50.04231 +      43.70757 ​    ​47.36562 ​    ​48.51939 ​    ​50.04231 
-     ​56.31003 ​    ​56.38914 ​    ​60.36281 ​    ​66.30143 +      56.31003 ​    ​56.38914 ​    ​60.36281 ​    ​66.30143 
-     ​66.39706 ​    ​73.75972 ​    ​87.06108 ​    ​87.07247 +      66.39706 ​    ​73.75972 ​    ​87.06108 ​    ​87.07247 
-     ​89.24974 ​    ​91.64514 ​    ​93.81909 ​    ​95.64658 +      89.24974 ​    ​91.64514 ​    ​93.81909 ​    ​95.64658 
-     ​95.97695 ​    ​99.09614+      95.97695 ​    ​99.09614
  
 In addition, an occupancy of individual molecular level can be written into output file, if keyword '''​ iwrtefermi'''​ is switched on. In this way energy levels of HOMO and LUMO orbitals can be identified. In our particular case we found in output file: In addition, an occupancy of individual molecular level can be written into output file, if keyword '''​ iwrtefermi'''​ is switched on. In this way energy levels of HOMO and LUMO orbitals can be identified. In our particular case we found in output file:
  
  
- ... +  ​... 
- Band n =   24 k-points: ioccupy =  1 +  Band n =   24 k-points: ioccupy =  1 
- Band n =   25 k-points: ioccupy =  1 +  Band n =   25 k-points: ioccupy =  1 
- Band n =   26 k-points: ioccupy =  1 +  Band n =   26 k-points: ioccupy =  1 
- Band n =   27 k-points: ioccupy =  1 +  Band n =   27 k-points: ioccupy =  1 
- Band n =   28 k-points: ioccupy =  1 +  Band n =   28 k-points: ioccupy =  1 
- Band n =   29 k-points: ioccupy =  1 +  Band n =   29 k-points: ioccupy =  1 
- Band n =   30 k-points: ioccupy =  1 +  Band n =   30 k-points: ioccupy =  1 
- Band n =   31 k-points: ioccupy =  1 +  Band n =   31 k-points: ioccupy =  1 
- Band n =   32 k-points: ioccupy =  1 +  Band n =   32 k-points: ioccupy =  1 
- Band n =   33 k-points: ioccupy =  1 +  Band n =   33 k-points: ioccupy =  1 
- Band n =   34 k-points: ioccupy =  1 +  Band n =   34 k-points: ioccupy =  1 
- Band n =   35 k-points: ioccupy =  1 +  Band n =   35 k-points: ioccupy =  1 
- Band n =   36 k-points: ioccupy =  1 +  Band n =   36 k-points: ioccupy =  1 
- Band n =   37 k-points: ioccupy =  0 +  Band n =   37 k-points: ioccupy =  0 
- Band n =   38 k-points: ioccupy =  0 +  Band n =   38 k-points: ioccupy =  0 
- Band n =   39 k-points: ioccupy =  0 +  Band n =   39 k-points: ioccupy =  0 
- Band n =   40 k-points: ioccupy =  0 +  Band n =   40 k-points: ioccupy =  0 
- Band n =   41 k-points: ioccupy =  0 +  Band n =   41 k-points: ioccupy =  0 
- Band n =   42 k-points: ioccupy =  0 +  Band n =   42 k-points: ioccupy =  0 
- Band n =   43 k-points: ioccupy =  0 +  Band n =   43 k-points: ioccupy =  0 
- ...+  ...
  
  
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   &END   &END
  
-Real-space densities of individual molecular levels are stored in '''​bandplot_XXXX.xsf'''​ files, where ''​XXXX''​ means number of given molecular orbital. These files are stored in an internal format of visualization program [http://​www.xcrysden.org XCrysden].+Real-space densities of individual molecular levels are stored in ''​bandplot_XXXX.xsf''​ files, where ''​XXXX''​ means number of given molecular orbital. These files are stored in an internal format of visualization program [http://​www.xcrysden.org XCrysden].
  
-real density of state of the HOMO molecular state <br\> +real density of state of the HOMO molecular state \\ 
-[[Image:HOMO.png]]<​br\>​ +{{:example:homo-lumo.png|}} 
-real density of state of the LUMO molecular state <br\> +real density of state of the LUMO molecular state \\ 
-[[Image:​LUMO.png]]<br\>+[[Image:​LUMO.png]]\\
  
example/electronic_structure_analysis.txt · Last modified: 2011/02/18 13:13 (external edit)

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