[Wien] [SPAM?] parabolfit_lapw

[larbi larbi]

dear wien2k users;
  I'm dealing with a system with PbO structure a=b‚c with a free internal structural parameters, 
   
  x optimize 
  option 8
  8
 number of volumes (3-X):
5
 PLEASE ENTER VALUE            1 (IN %)
-6
 PLEASE ENTER VALUE            2 (IN %)
-3
 PLEASE ENTER VALUE            3 (IN %)
0
 PLEASE ENTER VALUE            4 (IN %)
3
 PLEASE ENTER VALUE            5 (IN %)
6
 number of c/a ratios (3-X):
5
 PLEASE ENTER VALUE            1 (IN %)
-4
 PLEASE ENTER VALUE            2 (IN %)
-2
 PLEASE ENTER VALUE            3 (IN %)
0
 PLEASE ENTER VALUE            4 (IN %)
2
 PLEASE ENTER VALUE            5 (IN %)
4


#!/bin/csh -f
 #   Modify this script according to your needs:
 #      Uncomment one of the lines ...
 #      Change run_lapw to runsp_lapw or use different convergence criterium
 #      Change save_lapw -d XXX
foreach i ( \
                                      wur_v+c__-6.0_-4.0  \
                                      wur_v+c__-6.0_-2.0  \
                                      wur_v+c__-6.0__0.0  \
                                      wur_v+c__-6.0__2.0  \
                                      wur_v+c__-6.0__4.0  \
                                      wur_v+c__-3.0_-4.0  \
                                      wur_v+c__-3.0_-2.0  \
                                      wur_v+c__-3.0__0.0  \
                                      wur_v+c__-3.0__2.0  \
                                      wur_v+c__-3.0__4.0  \
                                      wur_v+c___0.0_-4.0  \
                                      wur_v+c___0.0_-2.0  \
                                      wur_v+c___0.0__0.0  \
                                      wur_v+c___0.0__2.0  \
                                      wur_v+c___0.0__4.0  \
                                      wur_v+c___3.0_-4.0  \
                                      wur_v+c___3.0_-2.0  \
                                      wur_v+c___3.0__0.0  \
                                      wur_v+c___3.0__2.0  \
                                      wur_v+c___3.0__4.0  \
                                      wur_v+c___6.0_-4.0  \
                                      wur_v+c___6.0_-2.0  \
                                      wur_v+c___6.0__0.0  \
                                      wur_v+c___6.0__2.0  \
                                      wur_v+c___6.0__4.0  \
 )
     rm wur.struct         # NFS-bug
     cp  $i.struct wur.struct

 # Please uncomment and adapt any of the lines below according to your needs
 #    cp  $i.clmsum wur.clmsum
      x dstart
      x dstart -up
      x dstart -dn
 #    run_lapw -ec 0.0001 -in1new 3 -in1orig -renorm
  #    runsp_lapw -ec 0.0001
      min -I -j "run_lapw -I -fc 1.0 -i 40 "
#    run_lapw -ec 0.0001

     set stat = $status
     if ($stat) then
        echo "ERROR status in" $i
        exit 1
     endif
     save_lapw -d vol $i
 #    save_lapw  -f -d XXX $i
 end

run  ./optimize.job
finish
cd vol/
  
parabolfit

enter dimensionality (2-4) of fit:
2
this error appear
ls: No match.
ls: No match.
vol.ene and vol.latparam generated
 Enter dimension of fit (number of variable lattice parameters, 1-6):
           2  fitcase           6  parameter
 lowest data point:  0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000

 INCONSISTENT DIMENSIONS
 Parabolic equation of state:         info          66
 E = x1 + x2(a-x3)^2
        + x4(b-x5)^2 + x6(a-x3)(b-x5)
Fitparameter are
          1.000000          0.100000          0.000000          0.100000

          0.000000          0.100000
           0
         lattic parameters       energy         de(EOS)
                  Sigma:          0.000000
 Optionally create data points from fit function
 Enter number of datapoints for your           2 dimensional Energy surface
 NI=0 terminates; NI=1 will use 1 specific value in I-th component and allows to
  generate 2D-cuts
0.004u 0.000s 0:00.03 0.0%      0+0k 0+0io 3pf+0w
  somebody can explains me how to use parabolfit_lapw
   


 		
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