question regarding integrated DOS.
Posted: Thu Oct 12, 2006 9:57 pm
Hi, I did some DOS calculations for Al and Cr. I found that the integrated DOS value for Al will remain at 10 when energy is above some values. As a result the DOS has a drop to zero above that energy. The same thing happened to Cr too with the integrated DOS remains at 20. I used PAW potential and follow the standard procedure in the manual. The calculations for Au and Pt look fine...Can anyone give some suggestions? The following is part of the DOSCAR for Al calculation. Note the fermi energy determined from this calculation is 6.54707907. The integrated DOS has correct value, i.e. 3 at the fermi level.
20.431 0.1874E+00 0.9903E+01
20.491 0.1734E+00 0.9914E+01
20.551 0.1702E+00 0.9924E+01
20.611 0.1391E+00 0.9934E+01
20.671 0.1311E+00 0.9942E+01
20.731 0.1265E+00 0.9950E+01
20.792 0.1206E+00 0.9957E+01
20.852 0.1120E+00 0.9964E+01
20.912 0.1003E+00 0.9970E+01
20.972 0.8994E-01 0.9976E+01
21.032 0.9092E-01 0.9981E+01
21.092 0.8899E-01 0.9987E+01
21.152 0.6601E-01 0.9992E+01
21.212 0.4168E-01 0.9995E+01
21.273 0.1726E-01 0.9997E+01
21.333 0.9621E-02 0.9997E+01
21.393 0.8212E-02 0.9998E+01
21.453 0.6904E-02 0.9998E+01
21.513 0.5697E-02 0.9999E+01
21.573 0.4591E-02 0.9999E+01
21.633 0.3588E-02 0.9999E+01
21.693 0.2685E-02 0.1000E+02
21.754 0.0000E+00 0.1000E+02
21.814 0.0000E+00 0.1000E+02
21.874 0.0000E+00 0.1000E+02
21.934 0.0000E+00 0.1000E+02
21.994 0.0000E+00 0.1000E+02
22.054 0.0000E+00 0.1000E+02
22.114 0.0000E+00 0.1000E+02
22.174 0.0000E+00 0.1000E+02
22.234 0.0000E+00 0.1000E+02
22.295 0.0000E+00 0.1000E+02
22.355 0.0000E+00 0.1000E+02
22.415 0.0000E+00 0.1000E+02
22.475 0.0000E+00 0.1000E+02
22.535 0.0000E+00 0.1000E+02
22.595 0.0000E+00 0.1000E+02
22.655 0.0000E+00 0.1000E+02
22.715 0.0000E+00 0.1000E+02
22.776 0.0000E+00 0.1000E+02
22.836 0.0000E+00 0.1000E+02
20.431 0.1874E+00 0.9903E+01
20.491 0.1734E+00 0.9914E+01
20.551 0.1702E+00 0.9924E+01
20.611 0.1391E+00 0.9934E+01
20.671 0.1311E+00 0.9942E+01
20.731 0.1265E+00 0.9950E+01
20.792 0.1206E+00 0.9957E+01
20.852 0.1120E+00 0.9964E+01
20.912 0.1003E+00 0.9970E+01
20.972 0.8994E-01 0.9976E+01
21.032 0.9092E-01 0.9981E+01
21.092 0.8899E-01 0.9987E+01
21.152 0.6601E-01 0.9992E+01
21.212 0.4168E-01 0.9995E+01
21.273 0.1726E-01 0.9997E+01
21.333 0.9621E-02 0.9997E+01
21.393 0.8212E-02 0.9998E+01
21.453 0.6904E-02 0.9998E+01
21.513 0.5697E-02 0.9999E+01
21.573 0.4591E-02 0.9999E+01
21.633 0.3588E-02 0.9999E+01
21.693 0.2685E-02 0.1000E+02
21.754 0.0000E+00 0.1000E+02
21.814 0.0000E+00 0.1000E+02
21.874 0.0000E+00 0.1000E+02
21.934 0.0000E+00 0.1000E+02
21.994 0.0000E+00 0.1000E+02
22.054 0.0000E+00 0.1000E+02
22.114 0.0000E+00 0.1000E+02
22.174 0.0000E+00 0.1000E+02
22.234 0.0000E+00 0.1000E+02
22.295 0.0000E+00 0.1000E+02
22.355 0.0000E+00 0.1000E+02
22.415 0.0000E+00 0.1000E+02
22.475 0.0000E+00 0.1000E+02
22.535 0.0000E+00 0.1000E+02
22.595 0.0000E+00 0.1000E+02
22.655 0.0000E+00 0.1000E+02
22.715 0.0000E+00 0.1000E+02
22.776 0.0000E+00 0.1000E+02
22.836 0.0000E+00 0.1000E+02