[Wien] multiple windows for energy in sample.in1

[Jorissen Kevin]

Hello Mojtaba Alaei

are you sure you correctly understand the .in1-file and the way wien constructs its basis set?  If you're not sure, I strongly recommend to read (and calculate the examples in) Stefaan Cottenier's manual, which you can find on the wien website.
The energy range ('window', as you call it) is the energy region in which eigenstates are searched for.  The other numbers in the in1-file determine the basis functions used to describe those states.  When you use the in1new - switch, you let wien automatically modify these basis functions in the way that seems best to the program.
In your first two examples, you want to find states of the crystal in the energy range -7 to 1.5 and -7 to 2.5 Ry.  Nearly the same energy region, and therefore I don't think it's surprising that wien decides to use the same basis set in these two cases - the basis functions that are good for the first calculation, are also good for the second calculation.
In your third example, you look only for solutions in the energy range 1.5 to 2.5 Ry - certainly ABOVE the Fermi energy!!!  This *only* makes sense if your scf calculation is already converged and now you just want to do some analysis on these unoccupied states!  You cannot use this energy window for a self consistent calculation - you are not calculating any of the occupied states.
Anyway, the in1new - program now did not have to consider the occupied states anymore, and therefore changed its basis set to some linearization energy within the unoccupied region that you specified.  This is again logical, but only meaningful for analysis after doing scf on a 'full energy window' containing also the occupied states.
 
Good luck to you,
 
Kevin.
 
 

	-----Oorspronkelijk bericht----- 
	Van: Mojtaba Alaei [mailto:malaei at ph.iut.ac.ir] 
	Verzonden: do 3/11/2004 4:44 
	Aan: wien at zeus.theochem.tuwien.ac.at 
	CC: 
	Onderwerp: [Wien] multiple windows for energy in sample.in1
	
	

	Dear All
	
	Why dosn't wien2k use multiple windows for energy?
	
	for example I've tested three diffrent raneg of energy for Si:
	my in1_orig for two diffrent test are:
	
	=====================================================================
	1-   (-7.0-1.5)
	
	WFFIL        (WFPRI, SUPWF)
	  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
	  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
	 0    0.30      0.000 CONT 1
	 1    0.30      0.000 CONT 1
	K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window
	
	========================================================================
	
	2-   (-7.0-2.5)
	
	  WFFIL        (WFPRI, SUPWF)
	  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
	  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
	 0    0.30      0.000 CONT 1
	 1    0.30      0.000 CONT 1
	K-VECTORS FROM UNIT:4   -7.0       2.5      emin/emax window
	
	
	========================================================================
	
	
	then I run "run_lapw -ec 0.00001 -in1new 3"
	
	but the final in1 files are :
	
	===============================================================
	1- (-7.0-1.5)
	
	WFFIL        (WFPRI, SUPWF)
	  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
	 .03537   3   0      global e-param with N other choices, napw
	 0   -0.219     0.000 CONT 1
	 1    0.118     0.000 CONT 1
	 2    0.102     0.000 CONT 1
	K-VECTORS FROM UNIT:4   -7.0       1.5      emin/emax window
	
	==============================================================
	
	2- (-7.0-2.5)
	
	
	WFFIL        (WFPRI, SUPWF)
	  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
	 .03537   3   0      global e-param with N other choices, napw
	 0   -0.219     0.000 CONT 1
	 1    0.118     0.000 CONT 1
	 2    0.102     0.000 CONT 1
	K-VECTORS FROM UNIT:4   -7.0       2.5      emin/emax window
	
	================================================================
	
	
	and there isn't any changes in the final files but when I use 1.5-2.5 range of
	energy I see the enisial energy will change:
	
	in1_orig:
	====================================================================
	3- (1.5-2.5)
	
	WFFIL        (WFPRI, SUPWF)
	  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
	  0.30    2  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
	 0    0.30      0.000 CONT 1
	 1    0.30      0.000 CONT 1
	K-VECTORS FROM UNIT:4    1.5       2.5      emin/emax window
	========================================================================
	in1:
	
	3- (1.5-2.5)
	
	WFFIL        (WFPRI, SUPWF)
	  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
	 1.54669   4   0      global e-param with N other choices, napw
	 0    1.661     0.000 CONT 1
	 1    1.657     0.000 CONT 1
	 2    1.683     0.000 CONT 1
	 3    1.686     0.000 CONT 1
	K-VECTORS FROM UNIT:4    1.5       2.5      emin/emax window
	========================================================================
	
	WHY?
	
	Good luck
	
	Mojtaba Alaei
	
	
	
	
	
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