[Wien] Pt atom in a box

[j.dasilva at fz-juelich.de]

Dear Mira

I did calculations for the Pt system. I used a Rmt = 2.20 and a cubix box with 20a.u (see my thesis in the FHI-theory library. All parameters that I used in the calculations are in the thesis). I remenber that I tried calculations with large radius as you are using and I found many convergence problems for free atom and also for surfaces. Using a small radius the convergence problems did not occur any more. 

Bye
Juarez

----------------------------------------------------
Dr. Juarez L. F. Da Silva
Forschungszentrum Juelich GmbH
Institut fuer Festkoerperforschung (IFF)
Theorie III
D-52425, Juelich, Germany
----------------------------------------------------
e-mail: J.Dasilva at fz-juelich.de
Phone : ++49-2461-61-4017
Fax   : ++49-2461-61-2620
----------------------------------------------------
http://www.kfa-juelich.de/iff/iff-e.html
----------------------------------------------------

----- Original Message -----
From: "M. Todorova" <todorova at fhi-berlin.mpg.de>
Date: Monday, October 20, 2003 5:44 pm
Subject: [Wien] Pt atom  in a box

> Dear all,
> 
> I am trying to calculate a Platinum atom in a box. The problem is, 
> thatno convergence can be reached even after 100 iterations. The 
> chargedistance seems to oscilate between values of 0.04-0.01.
> 
> Here are some details about the calculation:
> The dimensions of the box are (13x14x15) bohr, the muffin-tin 
> radius is
> 2.45 bohr.
> The cutoff is 16 Ry and ROOT sampling is used for the k space
> intergration.
> I have tried using both the Gamma point, as well as shifting it.
> For the mixing Broyden's scheme with a mixing factor of 0.01 is used.
> Appart from a spin-polarized calculation, I have also tried a
> fixed-spin-moment calculation, but to no avail.
> I attach my case.struct,case.in* and case.klist files.
> 
> Any suggestion are welcome. Thank you in advance.
> Regards
> Mira 
> 
> 
> ------------------------------------------------------------------
> Mira Todorova                           todorova at fhi-berlin.mpg.de
> Fritz-Haber-Institut, Abt. Theorie      Phone:  +49 30 8413 4808
> Faradayweg 4-6                          FAX:    +49 30 8413 4701
> D-14195 Berlin (Germany)                www.fhi-berlin.mpg.de/th
> ------------------------------------------------------------------
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platin                                                                         
P   LATTICE,NONEQUIV. ATOMS: 1                                                 
MODE OF CALC=RELA                                                              
 13.000000 14.000000 15.000000 90.000000 90.000000 90.000000                   
ATOM= -1: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Pt         NPT=  781  R0=0.00002000 RMT=    2.4500   Z: 78.0                   
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
   8      NUMBER OF SYMMETRY OPERATIONS
 1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       1
-1 0 0 0.0000000
 0-1 0 0.0000000
 0 0-1 0.0000000
       2
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0-1 0.0000000
       3
-1 0 0 0.0000000
 0 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
 0-1 0 0.0000000
 0 0 1 0.0000000
       6
 1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       7
-1 0 0 0.0000000
 0 1 0 0.0000000
 0 0 1 0.0000000
       8
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TOT   13     (5...CA-LDA, 13...PBE-GGA, 14...PW2-GGA)
NR2V      (R2V)
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WFFIL        (WFPRI, SUPWF)
  9.80       12    6 (R-MT*K-MAX; MAX L IN WF, V-NMT
  0.30    6  0      (GLOBAL E-PARAMETER WITH n OTHER CHOICES, global APW/LAPW)
 1    0.30      0.000 CONT 1
 1   -3.53      0.005 STOP 1
 3    0.30      0.000 CONT 1
 3   -4.72      0.005 STOP 1
 2    0.30      0.010 CONT 1
 0    0.30      0.000 CONT 1
K-VECTORS FROM UNIT:4   -8.0       1.0      emin/emax window
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TOT             (TOT,FOR,QTL,EFG,FERMI)
      -9.0      30.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
ROOT     0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
 0 0 2 0 2 2 4 0 4 2 4 4 6 0 6 2 6 4 6 6
 14.          GMAX
FILE        FILE/NOFILE  write recprlist
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15 0.00     NUMBER OF ORBITALS (EXCLUDING SPIN), SHIFT
1,-1,2               ( N,KAPPA,OCCUP)
2,-1,2               ( N,KAPPA,OCCUP)
2, 1,2               ( N,KAPPA,OCCUP)
2,-2,4               ( N,KAPPA,OCCUP)
3,-1,2               ( N,KAPPA,OCCUP)
3, 1,2               ( N,KAPPA,OCCUP)
3,-2,4               ( N,KAPPA,OCCUP)
3, 2,4               ( N,KAPPA,OCCUP)
3,-3,6               ( N,KAPPA,OCCUP)
4,-1,2               ( N,KAPPA,OCCUP)
4, 1,2               ( N,KAPPA,OCCUP)
4,-2,4               ( N,KAPPA,OCCUP)
4, 2,4               ( N,KAPPA,OCCUP)
4,-3,6               ( N,KAPPA,OCCUP)
5,-1,2               ( N,KAPPA,OCCUP)
 0
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BROYD  0.0   YES  (BROYD/PRATT, extra charge (+1 for additional e), norm)
0.01      FACTOR
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Pt
Xe 5 5
4, 3,3.0  N
4, 3,3.0  N
4,-4,4.0  N
4,-4,4.0  N
5, 2,2.0  N
5, 2,2.0  N
5,-3,3.0  N
5,-3,2.0  N
6,-1,1.0  N
6,-1,0.0  N
****
****         END of input (instgen_lapw)
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         1    1    1    1    2  1.0 -7.0  1.0         1 k, div: (  1  1  1)
END