[Wien] a question on case.inst

Mon Dec 5 19:33:07 CET 2005

Dear everyone and Dr Blaha:
   I have got an atomic configuration of Eu after I run a 
command "instgen_lapw" in my calculation on EuB6.It reads:
Eu
Xe 4 5
4, 3,3.0  N
4, 3,0.0  N
4,-4,3.0  N
4,-4,0.0  N
5, 2,1.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N
……
****     End of Input
****     End of Input

   As we all know that in fact the configuration of Eu in its ground atomic 
state,it should be [Xe]4f^7, 6s^2, 5d^0.So I try to change the configuration 
of Eu in EuB6.inst with content showed below:
Eu
Xe 4 5
4, 3,3.0  N
4, 3,0.0  N
4,-4,4.0  N
4,-4,0.0  N
5, 2,0.0  N
5, 2,0.0  N
6,-1,1.0  N
6,-1,1.0  N
……
****     End of Input
****     End of Input

   However,When I begin with "init_lapw -s lstart" and input the parameter 
correctly(13...PBE-GGA,-7.0 for seperating core from valance states),there is 
a warring message on screen: 
"ERROR !!! nstop,iter,tets,test 362 4 9.9999999747524271E-007
You have to change your atomic configuration in EuB6.inst check in  
EuB6.outputst  how much core charge leaks out"

   In file EuB6.outputst,I will read below:
                    Eu                                  RHFS

     NUMBER OF ITERATIONS 350

     PRECISON OF ENERGIES 5.00E-07

                  WAVEFUNCTION 1.00E-06

                  POTENTIAL 1.00E-06

 INTEGRATION WITH 961 POINTS STARTING AT 0.0315/63 AND INCREMENT  0.0110

     ORBITAL      OCCUPATION     TRIAL ENERGIES

       1S            1.000         -9.9225000E+02
       1S            1.000         -9.9225000E+02
       2S            1.000         -2.4806250E+02
       2S            1.000         -2.4806250E+02
       2P*           1.000         -2.4806250E+02
       2P*           1.000         -2.4806250E+02
       2P            2.000         -2.4806250E+02
       2P            2.000         -2.4806250E+02
       3S            1.000         -1.1025000E+02
       3S            1.000         -1.1025000E+02
       3P*           1.000         -1.1025000E+02
       3P*           1.000         -1.1025000E+02
       3P            2.000         -1.1025000E+02
       3P            2.000         -1.1025000E+02
       3D*           2.000         -1.1025000E+02
"EuB6.outputst" 461L, 
18071C                                                     1,0-1         Top
 A RELATIVE ENERGY PRESSION OF 1.00E-08
 IS USED IN  50 ATTEMPTS

 IEX= 13     ICUT=  1     IPRAT=  0

  THE PRATT SCHEME IS USED         

          943  RADIAL MESH POINTS REACH UP TO    16.08989601434109       A.U.

                    Eu                                  RHFS

 ITER    DVMAX          R              VN-1             VN          
DEMAX      DPMAX         PN-1  
           PN        
    1   7.70E-01    2.852918E+00   -6.786868E-01   -3.833731E-01   9.92E-01  -
1.00E+00    0.000000E
+00    1.000210E+00  
    -3536.77178    -3536.77178     
     -582.71479     -582.71479     
     -553.61825     -553.61825     
     -506.31733     -506.31733     
     -128.66252     -128.66252     
     -116.00719     -116.00719     
     -106.31693     -106.31693     
      -84.30456      -84.30456     
      -82.17752      -82.17752     
      -26.70123      -26.70123     
      -21.78553      -21.78553     
      -19.69183      -19.69183     
      -11.53486      -11.53486
      -11.15867      -11.15867
       -4.27792       -4.27792 
       -2.85189       -2.85189

   63,2          14%
       -0.45812       -0.45176

            3          350
    3   7.49E-02    3.635482E+00   -2.999380E-01   -2.790438E-01   7.71E-01   
9.96E-02    6.018272E
-01    5.021871E-01   
    -3551.28727    -3551.28725
     -583.07181     -583.06927
     -552.99172     -552.99026
     -505.40267     -505.40066
     -128.16883     -128.07487     -115.25620     -115.17118
     -105.53805     -105.44062
      -83.30821      -83.23790
      -81.19045      -81.11699
      -25.66602      -25.40490
      -20.68496      -20.42129
      -18.55932      -18.29167
      -10.37321      -10.10167
       -9.99288       -9.72053
       -3.44552       -3.26915
       -2.08542       -1.94029
       -1.79304       -1.66431
       -0.43464       -0.18930
       -0.38923       -0.14571
       -0.18270       -0.13833
       -0.30161       -0.28393

            4          350
 nstop,iter,tets,test          362            4   9.9999999747524271E-007
   9.9999999392252903E-009
  NSTOP= 362  FOR THE ORBITAL  4F*

   122,8         28%
       -0.45812       -0.45176

            3          350
    3   7.49E-02    3.635482E+00   -2.999380E-01   -2.790438E-01   7.71E-01   
9.96E-02    6.018272E
-01    5.021871E-01 
    -3551.28727    -3551.28725
     -583.07181     -583.06927
     -552.99172     -552.99026
     -505.40267     -505.40066
     -128.16883     -128.07487
     -115.25620     -115.17118 
     -105.53805     -105.44062
      -83.30821      -83.23790
      -81.19045      -81.11699
      -25.66602      -25.40490
      -20.68496      -20.42129
      -18.55932      -18.29167   
      -10.37321      -10.10167
       -9.99288       -9.72053     
       -3.44552       -3.26915     
       -2.08542       -1.94029     
       -1.79304       -1.66431     
       -0.43464       -0.18930     
       -0.38923       -0.14571     
       -0.18270       -0.13833
       -0.30161       -0.28393

            4          350
 nstop,iter,tets,test          362            4   9.9999999747524271E-007
   9.9999999392252903E-009
  NSTOP= 362  FOR THE ORBITAL  4F*

   I wonder Why this have happened. I CAN finish "init_lapw -s lstart" 
smoothly without changing anything other but turnning back the configuration 
of Eu as it was suggested by the program.

   Thanks for anyone's warm reply！Best wishes!

                                                Your sincerely Jun Jiang 

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