[Wien] case.energyup and case.energydn files

sonusharma at iitmandi.ac.in sonusharma at iitmandi.ac.in
Mon Nov 4 07:24:52 CET 2013


Respected Sir
Thanks for your kind and quick reply.
I have one more problem regarding case.energy file. I am doing
calculations for half metallic compounds. After running SCF there are two
energy files case.energyup and case.energydn which I am going to use as
input files in Boltztrap code. I want to know the meaning of different
numbers in these lines and what they are indicating? This output below
corresponds to case.energydn
200.60479200.60479200.67530  0.60479  0.60479  0.60479  0.60479  0.60479 
0.60479  0.60479  0.60479  0.60479  0.60479  0.00000
  0.60479  0.60479  0.67530999.00000997.00000
-3.44000997.00000999.00000999.00000999.00000999.00000999.00000
200.60479200.60479200.82833  0.60479  0.60479  0.60479  0.60479  0.60479 
0.60479  0.60479  0.60479  0.60479  0.60479  0.00000
  0.60479  0.60479  0.82833999.00000997.00000
-2.60944997.00000999.00000999.00000999.00000999.00000999.00000
200.60479200.60479198.95184  0.60479  0.60479  0.60479  0.60479  0.60479 
0.60479  0.60479  0.60479  0.60479  0.60479  0.00000
  0.60479  0.60479 -1.04816999.00000997.00000997.00000 
1.00479999.00000999.00000999.00000999.00000999.00000
 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00         1   219 
  44  1.0
           1  -3.42926916127842
           2  -3.42926916127841
           3  -3.42926916127841
           4  -3.42552278990602
           5  -3.42552278990602
           6  -3.42552278990602
           7  -2.58453995536921
           8  -2.58453995536920
           9  -2.58453995536920
          10  -1.02982408922402
          11  -1.02982408922401
          12  -1.02982408922401
          13  -1.02805354704536
          14  -1.02805354704535
          15 -0.149218544856836
          16  0.472443516034220
          17  0.472443516034220
          18  0.472443516034220
          19  0.529942271185180
          20  0.529942271185180
          21  0.669900541795882
          22  0.669900541795882
          23  0.669900541795892
          24  0.782795428280753
          25  0.782795428280753
          26  0.782795428280753
          27  0.813980332791802
          28  0.813980332791802
          29  0.915385914080617
          30  0.915385914080617
          31   1.04993629079142
          32   1.10551165723348
          33   1.10551165723348
          34   1.10551165723348
          35   1.33828401348552
          36   1.33828401348553
          37   1.33828401348553
          38   1.50695468225415
          39   1.50695468225415
          40   1.50695468225415
          41   1.52203353536859
          42   1.85602423915944
          43   1.85602423915946
          44   2.26540048383969

and so on....



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