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["Cote Michel" <michel.cote@umontreal.ca>]

Another successful story thanks to the abinit-forum!

Michel


Le 23/02/05 07:58, « ALPER KINACI » <e120231@metu.edu.tr> a écrit :

>   
> Hello,   
>   
> I have tried increasing toldfe to 1e-10 and it worked very smoothly
> and precisely. The
> system converged after 14 broyden steps. Thanks very much.
>  
> Here is the final step of the output.
>  
>  
>  BROYDEN STEP NUMBER  14
> ------------------------------------------------------
>  
>      iter   Etot(hartree)     deltaE(h) residm    vres2   diffor
> maxfor   magn 
>  ETOT  1  -22.966776381449    -2.30E+01 6.19E-06 9.67E-03 0.0E+00
> 0.00E+00 0.000 
>  ETOT  2  -22.966775384457     9.97E-07 8.88E-06 1.79E-02 0.0E+00
> 0.00E+00 0.000 
>  ETOT  3  -22.966777447156    -2.06E-06 3.33E-06 1.60E-04 0.0E+00
> 0.00E+00 0.000 
>  ETOT  4  -22.966777451853    -4.70E-09 7.53E-06 2.12E-04 0.0E+00
> 0.00E+00 0.000 
>  ETOT  5  -22.966777468819    -1.70E-08 3.01E-06 4.83E-05 0.0E+00
> 0.00E+00 0.000 
>  ETOT  6  -22.966777469062    -2.43E-10 5.87E-06 4.96E-05 0.0E+00
> 0.00E+00 0.000 
>  ETOT  7  -22.966777471519    -2.46E-09 2.35E-06 1.43E-05 0.0E+00
> 0.00E+00 0.000 
>  ETOT  8  -22.966777471989    -4.70E-10 4.42E-06 6.80E-06 0.0E+00
> 0.00E+00 0.000 
>  ETOT  9  -22.966777471885     1.03E-10 1.79E-06 8.41E-06 0.0E+00
> 0.00E+00 0.000 
>  ETOT 10  -22.966777472555    -6.69E-10 3.40E-06 1.07E-06 0.0E+00
> 0.00E+00 0.000 
>  ETOT 11  -22.966777472515     3.95E-11 1.38E-06 1.29E-06 0.0E+00
> 0.00E+00 0.000 
>  ETOT 12  -22.966777472623    -1.08E-10 2.78E-06 4.69E-07 0.0E+00
> 0.00E+00 0.000 
>  ETOT 13  -22.966777472628    -5.31E-12 1.11E-06 4.35E-07 0.0E+00
> 0.00E+00 0.000 
>  ETOT 14  -22.966777472646    -1.75E-11 2.42E-06 1.49E-07 0.0E+00
> 0.00E+00 0.000 
>  
>  At SCF step   14, etot is converged :
>   for the second time, diff in etot=  1.747E-11 < toldfe=  1.000E-10
>  
>  Cartesian components of stress tensor (hartree/bohr^3)
>   sigma(1 1)= -2.00257614E-07  sigma(3 2)=  0.00000000E+00
>   sigma(2 2)= -1.95773196E-07  sigma(3 1)=  0.00000000E+00
>   sigma(3 3)= -8.39009848E-08  sigma(2 1)=  0.00000000E+00
>  
>  Unit cell characteristics :
>   acell=  5.6273851223E+00  5.6273849793E+00  5.6273849793E+00
>   rprim=  8.1649392253E-01  0.0000000000E+00  5.7735402871E-01
>          -4.0824697164E-01  7.0710446098E-01  5.7735404338E-01
>          -4.0824697164E-01 -7.0710446098E-01  5.7735404338E-01
>   ucvol=  1.7820500285E+02 Bohr^3
>   lengths=  5.6273851223E+00  5.6273849793E+00  5.6273849793E+00 Bohr
>   angles (23,13,12)=  89.99962399  89.99962691  89.99962691 degrees
>  Cartesian coordinates (bohr)
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  4.87349020722319E+00
>  Cartesian forces (hart/bohr); max,rms= 0.00000E+00 0.00000E+00 (free
> atoms) 
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>   0.00000000000000E+00  0.00000000000000E+00  0.00000000000000E+00
>  
>  At the end of Broyden step 14, total energy= -2.29667774726458E+01
> Ha. 
>  
>  At Broyd/MD step  14, gradients are converged :
>   max grad (force/stress) = 2.0026E-05 < tolmxf= 5.0000E-05 ha/bohr
> (free atoms) 
>     
>   

-- 
***************************************************************
  Michel Cote                          tel: +1 (514) 343-5628
  Professeur adjoint                   fax: +1 (514) 343-2071
  Département de physique
  Université de Montréal
  C.P. 6128, succ. Centre-ville
  Montréal (Québec) H3C 3J7          Michel.Cote@umontreal.ca
  Canada                   www.phys.umontreal.ca/~michel_cote
***************************************************************