No subject

evaluated (integrated and converged) with respect to the same k-points. nscf (non-scf) only 
involves integrations of the special k-points using the charge density results from scf (which
have been saved in the /tmp folder). No iteration is involved in nscf. 

Furthermore nscf obtains the mean value of the integration of wavefunctions when the k-points 
were sampled by Monkhorst-Pack method. Sometimes k-points are not so dense to integrate 
accurately (certain key points may be ignored). Compare with nscf, the fermi energy in scf 
should be mostly reasonable.

When we want to calculation DOS we need to add more k-points for nscf and confirm that the 
identical fermi energies can be achieved. Otherwise we should trust the fermi energy from scf results
when we deal with band structures and dos. 


Best regards,
XQ Wang
=====================================
X.Q. Wang 
wangxinquan at tju.edu.cn
School of Chemical Engineering and Technology
Tianjin University
92 Weijin Road, Tianjin, P. R. China
tel:86-22-27890268, fax: 86-22-27892301
=====================================

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--=====002_Dragon077838412722_=====--