[Ifeffit] feff and xanes calculation troubles

Paul Fons paul-fons at aist.go.jp
Mon Feb 12 20:58:51 CST 2007


   Hello all,
	 I am working with a colleague who is working on some High-Tc  
materials.  He has data taken at the F K-edge and is trying to  
simulate these spectra using feff8 (the same problem occurs from  
feff8.1 to feff8.5).  To make a short story short, the SCF routine  
never terminates (converges).     A bit of the output is attached  
below.  The problem is a little nasty in that while the data is being  
taken from the F K-edge, the material contains heavy atoms (Ba).   I  
am pretty much at a loss of what to try to improve the situation.  I  
have attempted to change the augmentation sphere overlap using both  
the AFOLP and FOLP cards to no avail (same problem).  I have also  
tried to use smaller steps and change the amount of mixing in the  
initial SCF step (using the options on the SCF card).    I am running  
out of ideas of what to try next and was wondering if anyone had any  
suggestions.    The SCF radius is set to the second coordination  
shell, but moving it around doesn't help with the lack of  
convergence.  The calculation does run to completion without the SCF  
step, but this leaves a lot to be desired.  Thanks for any help out  
there.  I submitted this to the feff mailing list last week, but all  
is quiet, so I am trying here (sorry for the duplication if that  
counts).


				Paul



Number of processors =            4
Feff 8.50
   XANES:
0234F2.0  (0234f_j2)
Executing pot on 4
Number of processors =            4
Calculating potentials ...
     free atom potential and density for atom type    0
     free atom potential and density for atom type    1
     free atom potential and density for atom type    2
     free atom potential and density for atom type    3
     free atom potential and density for atom type    4
     free atom potential and density for atom type    5
     initial state energy
     overlapped potential and density for unique potential    0
     overlapped potential and density for unique potential    1
     overlapped potential and density for unique potential    2
     overlapped potential and density for unique potential    3
atomic xmu,vint,rhoint -0.209299551987679      -0.698008117675781
   0.410117955794590
atomic xmu,vint,rhoint -0.209299551987679      -0.698008117675781
   0.410117955794590
atomic xmu,vint,rhoint -0.209299551987679      -0.698008117675781
   0.410117955794590
     overlapped potential and density for unique potential    4
     overlapped potential and density for unique potential    5
     muffin tin radii and interstitial parameters
atomic xmu,vint,rhoint -0.209299551987679      -0.698008117675781
   0.410117955794590
iph, rnrm(iph)*bohr, rmt(iph)*bohr, folp(iph)
     0  1.10153E+00  1.07171E+00  1.06941E+00
     1  1.97019E+00  1.91470E+00  1.07252E+00
     2  1.69963E+00  1.64348E+00  1.08663E+00
     3  1.27604E+00  1.18970E+00  1.15000E+00
     4  1.10566E+00  1.05671E+00  1.12119E+00
     5  1.14759E+00  1.11204E+00  1.08060E+00
               Core-valence separation
mu_old=    -3.671
               SCF ITERATION NUMBER  1  OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
      point #    1  energy = -42.000
         Doing FMS for a cluster of  19 atoms around iph =  0
     0   FMS matrix (LUD) at point   1, number of state kets = 106
         Doing FMS for a cluster of  19 atoms around iph =  1
     0   FMS matrix (LUD) at point   1, number of state kets = 126
         Doing FMS for a cluster of  23 atoms around iph =  2
     0   FMS matrix (LUD) at point   1, number of state kets = 167
         Doing FMS for a cluster of  23 atoms around iph =  3
     0   FMS matrix (LUD) at point   1, number of state kets = 162
         Doing FMS for a cluster of  20 atoms around iph =  4
     0   FMS matrix (LUD) at point   1, number of state kets = 120
         Doing FMS for a cluster of  19 atoms around iph =  5
     0   FMS matrix (LUD) at point   1, number of state kets = 106
      point #   20  energy = -30.938
      point #   40  energy = -10.825
      point #   60  energy =  -6.803
      point #   80  energy =  -6.553
   Electronic configuration
    iph    il      N_el
      0     0    2.047
      0     1    5.690
      0     2    0.000
      0     3    0.000
      0     4    0.000
      1     0    2.330
      1     1    6.314
      1     2    2.163
      1     3    0.000
      1     4    0.000
      2     0    0.370
      2     1    6.565
      2     2    2.462
      2     3    0.000
      2     4    0.000
      3     0    0.489
      3     1    0.602
      3     2    6.195
      3     3    0.000
      3     4    0.000
      4     0    1.898
      4     1    5.097
      4     2    0.000
      4     3    0.000
      4     4    0.000
      5     0    2.052
      5     1    5.493
      5     2    0.000
      5     3    0.000
      5     4    0.000
mu_new=    -6.564
Charge transfer:  iph  charge(iph)
        0    0.053
        1   -0.161
        2   -0.280
        3    0.741
        4   -0.198
        5   -0.108
               SCF ITERATION NUMBER  2  OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
      point #    1  energy = -42.000
         Doing FMS for a cluster of  19 atoms around iph =  0
     0   FMS matrix (LUD) at point   1, number of state kets = 106
         Doing FMS for a cluster of  19 atoms around iph =  1
     0   FMS matrix (LUD) at point   1, number of state kets = 126
         Doing FMS for a cluster of  23 atoms around iph =  2
     0   FMS matrix (LUD) at point   1, number of state kets = 167
         Doing FMS for a cluster of  23 atoms around iph =  3
     0   FMS matrix (LUD) at point   1, number of state kets = 162
         Doing FMS for a cluster of  20 atoms around iph =  4
     0   FMS matrix (LUD) at point   1, number of state kets = 120
         Doing FMS for a cluster of  19 atoms around iph =  5
     0   FMS matrix (LUD) at point   1, number of state kets = 106
      point #   20  energy = -30.863
      point #   40  energy = -10.614
      point #   60  energy =  -6.564
      point #   80  energy =  -6.814
      point #  100  energy =  -7.064
      point #  120  energy =  -7.314
      point #  140  energy =  -7.564
      point #  160  energy =  -7.814
      point #  180  energy =  -8.064
      point #  200  energy =  -8.314
      point #  220  energy =  -8.564
      point #  240  energy =  -8.814
      point #  260  energy =  -9.064
      point #  280  energy =  -9.314
      point #  300  energy =  -9.564
      point #  320  energy =  -9.814
      point #  340  energy = -10.064
      point #  360  energy = -10.314
      point #  380  energy = -10.564
      point #  400  energy = -10.814
      point #  420  energy = -11.064
      point #  440  energy = -11.314
      point #  460  energy = -11.564
      point #  480  energy = -11.814
      point #  500  energy = -12.064
   Electronic configuration
    iph    il      N_el
      0     0    1.953
      0     1    5.525
      0     2    0.000
      0     3    0.000
      0     4    0.000
      1     0    2.185
      1     1    6.138
      1     2    0.633
      1     3    0.000
      1     4    0.000
      2     0    0.296
      2     1    6.452
      2     2    0.726
      2     3    0.000
      2     4    0.000
      3     0    0.511
      3     1    0.579
      3     2   10.062
      3     3    0.000
      3     4    0.000
      4     0    1.853
      4     1    4.537
      4     2    0.000
      4     3    0.000
      4     4    0.000
      5     0    1.941
      5     1    5.032
      5     2    0.000
      5     3    0.000
      5     4    0.000
mu_new=   -12.053
Charge transfer:  iph  charge(iph)
        0    0.137
        1    0.054
        2   -0.136
        3    0.582
        4   -0.233
        5   -0.084
               SCF ITERATION NUMBER  3  OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
      point #    1  energy = -42.000
         Doing FMS for a cluster of  19 atoms around iph =  0
     0   FMS matrix (LUD) at point   1, number of state kets = 106
         Doing FMS for a cluster of  19 atoms around iph =  1
     0   FMS matrix (LUD) at point   1, number of state kets = 126
         Doing FMS for a cluster of  23 atoms around iph =  2
     0   FMS matrix (LUD) at point   1, number of state kets = 167
         Doing FMS for a cluster of  23 atoms around iph =  3
     0   FMS matrix (LUD) at point   1, number of state kets = 162
         Doing FMS for a cluster of  20 atoms around iph =  4
     0   FMS matrix (LUD) at point   1, number of state kets = 120
         Doing FMS for a cluster of  19 atoms around iph =  5
     0   FMS matrix (LUD) at point   1, number of state kets = 106
      point #   20  energy = -31.019
      point #   40  energy = -12.053
      point #   60  energy = -11.990
      point #   80  energy = -11.740
      point #  100  energy = -11.490
      point #  120  energy = -11.240
      point #  140  energy = -10.990
      point #  160  energy = -10.740
   Electronic configuration
    iph    il      N_el
      0     0    1.960
      0     1    5.591
      0     2    0.000
      0     3    0.000
      0     4    0.000
      1     0    2.194
      1     1    6.168
      1     2    0.690
      1     3    0.000
      1     4    0.000
      2     0    0.311
      2     1    6.485
      2     2    0.838
      2     3    0.000
      2     4    0.000
      3     0    0.493
      3     1    0.564
      3     2    9.770
      3     3    0.000
      3     4    0.000
      4     0    1.858
      4     1    4.581
      4     2    0.000
      4     3    0.000
      4     4    0.000
      5     0    1.947
      5     1    5.142
      5     2    0.000
      5     3    0.000
      5     4    0.000
mu_new=   -10.658
Charge transfer:  iph  charge(iph)
        0    0.419
        1    0.862
        2    0.317
        3    0.212
        4   -0.419
        5   -0.088
               SCF ITERATION NUMBER  4  OUT OF 30
Calculating energy and space dependent l-DOS.
It takes time ...
      point #    1  energy = -42.000
         Doing FMS for a cluster of  19 atoms around iph =  0
     0   FMS matrix (LUD) at point   1, number of state kets = 106
         Doing FMS for a cluster of  19 atoms around iph =  1
     0   FMS matrix (LUD) at point   1, number of state kets = 126
         Doing FMS for a cluster of  23 atoms around iph =  2
     0   FMS matrix (LUD) at point   1, number of state kets = 167
         Doing FMS for a cluster of  23 atoms around iph =  3
     0   FMS matrix (LUD) at point   1, number of state kets = 162
         Doing FMS for a cluster of  20 atoms around iph =  4
     0   FMS matrix (LUD) at point   1, number of state kets = 120
         Doing FMS for a cluster of  19 atoms around iph =  5
     0   FMS matrix (LUD) at point   1, number of state kets = 106
      point #   20  energy = -30.879
      point #   40  energy = -10.658
      point #   60  energy = -10.608
      point #   80  energy = -10.358

dot ... dot ... dot

      point # ****  energy = 371.142
      point # ****  energy = 371.392
      point # ****  energy = 371.642
      point # ****  energy = 371.892
      point # ****  energy = 372.142
      point # ****  energy = 372.392
      point # ****  energy = 372.642
      point # ****  energy = 372.892
      point # ****  energy = 373.142

crash!  bang!

  
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