[Pw_forum] question about bands calculation

Paolo Giannozzi giannozz at nest.sns.it
Sun Oct 22 20:09:03 CEST 2006


On Oct 21, 2006, at 20:31 , lan haiping wrote:

>  Just after finished a 'scf' calculation for tio2, i performed a  
> series (about 5)  'nscf' calculations with  different k-grid paths.  
> Except k-grid path, all settings are the same for these series '  
> nscf '  calculation. In some nscf-output,  the values of "Highest  
> occupied level and lowest unoccuped level"  are  found. But  these  
> values are not found in the other nscf-output .

you should specify a number of bands larger than the number of
of occupied states

Paolo




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