DENSITY OF STATE (DOS) calculations

[TOP GUN]

[mfechner]

Dear surrinder,

could you specifiy ''is not matching the standard one'' ? And some more infos like which material you are computing etc...

from scanning you output I would first recommend to reduce the additional grid on the wplot

to

wplot
1000 100 1
-12.0 4.0

and then check again. One more question does your calculation converge or did you reach max self consistent loops ?

best regards
Michael

[TOP GUN]

Dear mfechner,

I have changed wplot to following and have got good results. also I added
in input file...

wplot
500
200
1
-0.5 0.5

with the standard DOS plot I mean those given in research papers.

could you plz explain the meaning of following as given in userguide:
How do we estimate numerical values given in "wplot"---is there a way like
we do k-points using softwares.

---

energy points in the DOS: INTEGER (say) 500
K-point grid size used for integrating function in BZ : INTEGER (say) 100
level of smoothing applied to DOS: INTEGER (say) 1
Energy window for DOS : (say) (-0.5, 0.5)

---

also please, if possible, let us know about convergence.

REGARDS
SURINDER SINGH

On Thu, Apr 6, 2017 at 10:31 PM, mfechner mfechner@users.sf.net wrote:

Dear surrinder,

could you specifiy ''is not matching the standard one'' ? And some more
infos like which material you are computing etc...

from scanning you output I would first recommend to reduce the additional
grid on the wplot

to

wplot
1000 100 1
-12.0 4.0

and then check again. One more question does your calculation converge or
did you reach max self consistent loops ?

best regards
Michael

---

DENSITY OF STATE (DOS) calculations
https://sourceforge.net/p/elk/discussion/897820/thread/470a154c/?limit=25#d9cc

---

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[TOP GUN]

Dear mfechner,

I have changed wplot to following and have got good results. also I added in input file...

wplot
500
200
1
-0.5 0.5

with the standard DOS plot I mean those given in research papers.

could you plz explain the meaning of following as given in userguide:
How do we estimate numerical values given in "wplot"---is there a way like we do k-points using softwares.

---

energy points in the DOS: INTEGER (say) 500
K-point grid size used for integrating function in BZ : INTEGER (say) 100
level of smoothing applied to DOS: INTEGER (say) 1
Energy window for DOS : (say) (-0.5, 0.5)

---

also please, if possible, let us know about convergence.

REGARDS
SURINDER SINGH