[Wien] linearization energies

[Nandan Tandon]

Dear Stefaan,

Thanks for your reply. The linearization energies were set acccording to 
the steps described in the notes writen by you using the DOS for the 
system. But if i use the -in1new option during run_lapw i get different 
linearization energies. The difference is that there are additional LOs 
and the "E_trial" is also different. The total energy is lower by 0.00013 
in the case where in1new option was used.

My question is, which is more reliable result or does it depend on some 
other criteria also?

Your(or anybody who would be interested) comments would be valuable. I am 
attaching the struct, in1c and 
in1c_in1new files.

Nandan.

On Sat, 7 May 2005, Stefaan Cottenier wrote:

>
> They are the coordinates indicated by x, y and z in the list of special 
> positions as given in crystallographic tables. Example: position 12e in 
> spacegroup Im-3m ( 
> http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-wp-list?gnum=229 ). In 
> contrast to position 12d where all 6 atoms are completely determined, there 
> is one degree of freedom in 12e given by 'x'. The presence of such a free 
> parameter corresponds with a force in wien2k.
>
>
> In order to do relaxations around impurities, it is better to work with the 
> calculated lattice constants of the pure compound. But that's not the origin 
> of your problem. Are your k-mesh and basis set large enough (= did you check 
> the stability of forces which respect to them)? Is the choice of 
> linearization energies OK? etc...
>
> Stefaan
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
>

-- 
******************************************************************************
Nandan Tandon
Research Student
Department of Physics,
University of Pune
Pune-411007                             Tel.(O)+91-20-25692678 ext 426
MAHARASHTRA, INDIA.                     Fax.(O)+91-20-25691684 
******************************************************************************
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WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
 .16094   6   0      global e-param with N other choices, napw 
 0    0.074     0.000 CONT 1 
 0   -0.570     0.000 CONT 1 
 1    0.252     0.000 CONT 1 
 1   -0.527     0.000 CONT 1 
 2    0.252     0.000 CONT 1 
 2   -0.518     0.000 CONT 1 
 .16094   4   0      global e-param with N other choices, napw 
 0    0.143     0.000 CONT 1 
 0   -0.569     0.000 CONT 1 
 1    0.257     0.000 CONT 1 
 1   -0.508     0.000 CONT 1 
K-VECTORS FROM UNIT:4   -8.0       1.5      emin/emax window
-------------- next part --------------
WFFIL        (WFPRI, SUPWF)
  7.00       10    4 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    4  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 2   -1.09      0.010 CONT 1
 2    0.30      0.000 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
  0.30    3  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 0   -0.05      0.010 CONT 1
 0    0.30      0.000 CONT 1
 1    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -8.0       1.5      emin/emax window
-------------- next part --------------
GaN                                                                            
H   LATTICE,NONEQUIV.ATOMS:  2186_P63mc                                        
MODE OF CALC=RELA unit=bohr                                                    
  6.028355  6.028355  9.812854 90.000000 90.000000120.000000                   
ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.75000000
          MULT= 2          ISPLIT= 4
      -1: X=0.66666666 Y=0.33333333 Z=0.25000000
Ga1        NPT=  781  R0=0.00005000 RMT=    2.0000   Z: 31.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM  -2: X=0.33333333 Y=0.66666667 Z=0.12500000
          MULT= 2          ISPLIT= 4
      -2: X=0.66666666 Y=0.33333333 Z=0.62500000
N 1        NPT=  781  R0=0.00010000 RMT=    1.6000   Z:  7.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
  12      NUMBER OF SYMMETRY OPERATIONS
-1 1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       1
-1 1 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       2
 0-1 0 0.0000000
-1 0 0 0.0000000
 0 0 1 0.0000000
       3
 0-1 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
       4
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       5
 1 0 0 0.0000000
 1-1 0 0.0000000
 0 0 1 0.0000000
       6
 0 1 0 0.0000000
-1 1 0 0.0000000
 0 0 1 0.5000000
       7
-1 0 0 0.0000000
-1 1 0 0.0000000
 0 0 1 0.5000000
       8
 0 1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.5000000
       9
 1-1 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.5000000
      10
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0 1 0.5000000
      11
 1-1 0 0.0000000
 1 0 0 0.0000000
 0 0 1 0.5000000
      12