This output was generated for this tutorial.
 -----------------------  START LMFA -----------------------

 rdctrl: reading basis parameters from file basp
 ioorbp: read species Te        RSMH,EH P
 ioorbp: read species Bi        RSMH,EH P PZ
         reset nkaph from 1 to 2

 LMFA:     nbas = 5  nspec = 2  vn 7.11  verb 31
 special
 pot:      XC:BH
 autogen:  mto basis(3), pz(1), pnu(1)   Autoread: pz(1)

                Plat                                  Qlat
   1.000000   0.000000   4.015439        0.666667   0.000000   0.083013
  -0.500000   0.866025   4.015439       -0.333333   0.577350   0.083013
  -0.500000  -0.866025   4.015439       -0.333333  -0.577350   0.083013
   alat = 4.782549  Cell vol = 1141.203839

 LATTC:  as= 2.000   tol=1.00E-08   alat= 4.78255   awald= 0.191
         r1=  5.954   nkd=  91      q1=  1.470   nkg= 143

 SGROUP: 1 symmetry operations from 0 generators
 SYMLAT: Bravais system is rhombohedral with 12 symmetry operations.
 SYMCRY: crystal invariant under 12 symmetry operations for tol=1e-5
 GROUPG: the following are sufficient to generate the space group:
         i*r3z r2(sqrt(3)/2,1/2,0)
         i*r3z r2(sqrt(3)/2,1/2,0)
 MKSYM:  found 12 space group operations ... includes inversion

 SPLCLS:  2 species split into 3 classes
 Species  Class      Sites...
 Te       1:Te       1
          3:Te2      2 3

 Species Te:  Z=52  Qc=46  R=2.870279  Q=0
 mesh:   rmt=2.870279  rmax=49.621281  a=0.025  nr=457  nr(rmax)=571
  Pl=  5.5     5.5     5.5     4.5    
  Ql=  2.0     4.0     0.0     0.0    

  iter     qint         drho          vh0          rho0          vsum     beta
    1   52.000000   1.182E+04      260.0000    0.2586E+03     -104.4951   0.30
   53   52.000000   4.480E-05      634.1403    0.5114E+06     -259.5053   0.30


 sumev=-4.092772  etot=-13577.313233  eref=0.000000


 Free-atom wavefunctions:
 valence:      eval       node at      max at       c.t.p.   rho(r>rmt)
   5s      -1.13489         0.914       1.785       2.558     0.137087
   5p      -0.45575         0.999       2.159       3.746     0.357591
   5d       0.01274         1.276      33.833      49.621*    0.999966
   4f       0.01894         0.000      35.980      49.621*    1.000000

 core:        ecore       node at      max at       c.t.p.   rho(r>rmt)
   1s   -2320.74323         0.000       0.018       0.037     0.000000
   2s    -355.86503         0.037       0.101       0.158     0.000000
   2p    -319.55363         0.000       0.081       0.170     0.000000
   3s     -70.78787         0.145       0.293       0.419     0.000000
   3p     -58.99730         0.129       0.287       0.462     0.000000
   3d     -41.14276         0.000       0.238       0.556     0.000000
   4s     -12.04977         0.382       0.701       0.971     0.000001
   4p      -8.38985         0.384       0.738       1.129     0.000014
   4d      -3.06706         0.364       0.811       1.705     0.000975

 Optimise free-atom basis for species Te, rmt=2.870279
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0  45   1.620  -0.894     105.1     76.5   -1.13487  -1.13489    5.90   2.00
 1  24   1.694  -0.301     272.5    378.7   -0.45542  -0.45575    5.85   4.00
 eigenvalue sum:  exact  -4.09277    opt basis  -4.09143    error 0.00135

 Make LMTO basis parms for species Te to lmxb=3, rmt=2.8703  vbar=0
 l  it    Rsm       Eh        Eval      Exact     Pnu    Ql   Gmax
 0  33   1.615   -0.888    -1.13487  -1.13489    5.90   2.00   4.3
 1  21   1.681   -0.288    -0.45546  -0.45575    5.85   4.00   4.4
 2  21   1.914+  -0.100+   -0.23340   0.01274    5.42   0.00
 3  21   1.914+  -0.100+    0.14315   0.01894    4.19   0.00

 Autogenerated Pnu:  5.901 5.853 5.419 4.187

 Find local orbitals which satisfy E > -2 Ry  or  q(r>rmt) > 5e-3
 l=2  eval=-3.067  Q(r>rmt)=0.0010  PZ=4.947  Use: PZ=0.000

 tailsm: fit tails to 6 smoothed hankels, rmt= 2.87028, rsm= 1.43514
 HNSMFT:  88 points in interval  2.87028  25.26498;  q=  1.704555
 E:    -1.00000    -2.00000    -4.00000    -6.00000    -9.00000    -15.0000
 C:    -0.04587    11.03759    -2.68074    336.5489    -4601.93    94587.00
        r          rho         fit         diff
    2.870279    0.017759    0.017760   -0.000001
    3.685520    0.004690    0.004689    0.000000
    4.732311    0.000831    0.000831    0.000000
    6.076417    0.000092    0.000092    0.000000
    7.802282    0.000006    0.000006    0.000000
    q(fit):     1.704555    rms diff:   0.000001
    fit: r>rmt  1.704555   r<rmt  6.211728   qtot  7.916282
    rho: r>rmt  1.704555   r<rmt  4.295445   qtot  6.000000

 coretail: q=0.00416, rho(rmt)=0.00983.  Fit with Hankel e=-14.498  coeff=666.5
      r            rhoc          fit
    2.870279    0.03430563    0.03430563
    3.093831    0.01573890    0.01578584
    3.505774    0.00373597    0.00372698
    3.972566    0.00072979    0.00071408
    4.501512    0.00011427    0.00010798
    5.100885    0.00001393    0.00001249
    5.780065    0.00000128    0.00000107
    6.549676    0.00000008    0.00000006



 Species Bi:  Z=83  Qc=68  R=2.856141  Q=0
 mesh:   rmt=2.856141  rmax=49.376554  a=0.025  nr=493  nr(rmax)=607
  Pl=  6.5     6.5     5.5     5.5     5.5    
  Ql=  2.0     3.0     10.0    0.0     0.0    

  iter     qint         drho          vh0          rho0          vsum     beta
    1   83.000000   2.728E+04      415.0000    0.4128E+03     -166.7912   0.30
   55   83.000000   4.606E-05     1309.8505    0.4155E+08     -316.3038   0.30


 sumev=-23.268676  etot=-43037.400746  eref=0.000000


 Free-atom wavefunctions:
 valence:      eval       node at      max at       c.t.p.   rho(r>rmt)
   6s      -1.09045         0.984       1.866       2.653     0.167529
   6p      -0.35702         1.144       2.449       4.291     0.499289
   5d      -2.00167         0.512       1.034       2.080     0.006842
   5f       0.01914         0.593      35.799      49.377*    1.000000
   5g       0.02631         0.000      37.286      49.377*    1.000000

 core:        ecore       node at      max at       c.t.p.   rho(r>rmt)
   1s   -6652.75182         0.000       0.010       0.022     0.000000
   2s   -1194.71585         0.020       0.056       0.089     0.000000
   2p   -1021.72140         0.000       0.047       0.099     0.000000
   3s    -288.38320         0.079       0.159       0.226     0.000000
   3p    -239.01860         0.074       0.159       0.251     0.000000
   3d    -189.52307         0.000       0.130       0.286     0.000000
   4s     -66.15091         0.201       0.356       0.486     0.000000
   4p     -49.98301         0.206       0.377       0.556     0.000000
   4d     -31.54869         0.188       0.382       0.686     0.000000
   4f     -11.24243         0.000       0.342       1.061     0.000000
   5s     -11.60619         0.443       0.770       1.047     0.000003
   5p      -7.04689         0.477       0.860       1.275     0.000072

 Optimise free-atom basis for species Bi, rmt=2.856141
 l  it    Rsm      Eh     stiffR   stiffE      Eval      Exact     Pnu    Ql
 0  47   1.678  -0.846     124.7     89.2   -1.09043  -1.09045    6.90   2.00
 1  23   1.874  -0.215     259.3    629.0   -0.35657  -0.35702    6.82   3.00
 2  27   0.923  -1.415       2.3      3.6   -2.00166  -2.00167    5.94  10.00
 eigenvalue sum:  exact -23.26868    opt basis -23.26717    error 0.00150

 Fit local orbitals to sm hankels, species Bi, rmt=2.856141
 l   Rsm    Eh     Q(r>rmt)   Eval      Exact     Pnu     K.E.   fit K.E.  Gmax
 2  1.000 -1.474   0.00690  -2.00167  -2.00167   5.936  -1.0897  -1.0378*   8.1

 Make LMTO basis parms for species Bi to lmxb=3, rmt=2.8561  vbar=0
 l  it    Rsm       Eh        Eval      Exact     Pnu    Ql   Gmax
 0  35   1.674   -0.842    -1.09043  -1.09045    6.90   2.00   4.2
 1  18   1.867   -0.210    -0.35659  -0.35702    6.82   3.00   3.9
 2  18   1.904+  -0.100+   -0.16382   0.01279    6.27  10.00
 3  18   1.904+  -0.100+    0.20057   0.01914    5.20   0.00

 Autogenerated Pnu:  6.896 6.817 6.267 5.199 5.089


 Find local orbitals which satisfy E > -2 Ry  or  q(r>rmt) > 5e-3
 l=2  eval=-2.002  Q(r>rmt)=0.0068  PZ=5.936  Use: PZ=15.936
 l=3  eval=-11.242  Q(r>rmt)=4e-8  PZ=4.971  Use: PZ=0.000

 tailsm: fit tails to 6 smoothed hankels, rmt= 2.85614, rsm= 1.42807
 HNSMFT:  92 points in interval  2.85614  27.78442;  q=  1.901364
 E:    -1.00000    -2.00000    -4.00000    -6.00000    -9.00000    -15.0000
 C:    -0.08670    31.66739    -873.111    8678.985    -60080.5    792921.8
        r          rho         fit         diff
    2.856141    0.017927    0.017910    0.000017
    3.667361    0.005108    0.005107    0.000001
    4.708989    0.001104    0.001103    0.000001
    6.046465    0.000162    0.000163   -0.000001
    7.763819    0.000014    0.000014    0.000000
    q(fit):     1.901364    rms diff:   0.000012
    fit: r>rmt  1.901364   r<rmt  6.950187   qtot  8.851551
    rho: r>rmt  1.901364   r<rmt 13.098636   qtot 15.000000

 coretail: q=2.78e-4, rho(rmt)=4.41e-4.  Fit with Hankel e=-29.908  coeff=4825|
      r            rhoc          fit
    2.856141    0.00226844    0.00226844
    3.002579    0.00107067    0.00107063
    3.402370    0.00013619    0.00013627
    3.855392    0.00001296    0.00001296
    4.368733    0.00000089    0.00000089
    4.950425    0.00000004    0.00000004

 FREEAT:  writing file basp0


 FREEAT:  estimate HAM_GMAX from RSMH:  GMAX=4.4 (valence)  8.1 (local orbitals)

 Sum of reference energies: 0
 Exit 0 LMFA 
 CPU time:    0.295s   Wall clock    0.332s   17:56:09 03.06.2014        on phpdl1.ph.kcl.ac.uk