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.... _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html