[Wien] How to reduce the number of energy bands being calculated

2015-09-26 Thread lung Fermin 
Dear Wien community,

I want to render the Fermi surface of a system with a few hundreds of
atoms. Are there any ways to force the calculation just to find the bands
near the Fermi level?
I have done some tests using Copper. I increased Emin in case.in1 from
default (-9.0) to  -2.0, there was an error in finding the Fermi energy.

This was the default case.in1 file:
WFFIL  EF=.478187426925   (WFFIL, WFPRI, ENFIL, SUPWF)
  7.00   104 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.304  0  (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global
APW/LAPW)
 10.30  0.000 CONT 1
 1   -5.36  0.001 STOP 1
 20.30  0.005 CONT 1
 00.30  0.000 CONT 1
K-VECTORS FROM UNIT:4 -9.0  0.519   emin / de (emax=Ef+de) /
nband

Best,
Fermin
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[Wien] Requestion: Problem in Gap

2015-09-26 Thread Marzieh Gh 
Dear Prof.Blaha & Tran & Laurence Marks




I'm calculating electronic band structure of KTiOPO4 & isostructural

crystals by using YSPBE0(with α opt. KTP crystals are semiconductors, But

my calculations show metallic.

According to these calculations the bottom of the conduction band crosses

the fermi level,The gap is located in Valance band.



You said to check case.in2. I  check the second  line of my case.in2:



  -15.50  496.00   0.50 0.05  1   EMIN, NE, ESEPERMIN, ESEPER0, iqtlsave



There  is a space before the second  number .

  A part of case.scf sent.



Why my calculations show metallic???

 please help me

Regards




-- 
Marzieh Ghoohestani
PhD Student of Computational Nano Physics
Nano Research Center, Department of Physics
University of Technology, Isfahan, Iran


scf..docx
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