[Wien] issue in getting parameters from tetragonal optimization

[Peter Blaha]

eplot -a "*"    needs something inside the quotes (eg. a *), but 
certainly not a blank. In addition, it is for a 1-D search (volume OR 
c/a OR b/a)   (options 1-4).

As said in 5.3, for more degrees of freedom (your case), parabolfit_lapw 
must be used.

As given in 5.10.3.   you cannot use    parabolfit *, but have to use a 
different syntax.

PS: When you get:   ls: No match
it means that it could not find the corresponding scf files to extract 
the total energy, lattic params, ...

PPS: All these options are a bit more sophisticated and not so well 
supported, because in our group we make such searches in individual steps:

a) x optimize   with option 1  (volume) gives you a couple of struct 
files with different volume.
b) copy these struct files into new directories (each volume in an extra 
directory. Initialize, x optimize with option 2 (c/a).
c) run the c/a optimization for each volume, analyse them with eplot, 
and find the minimum E-tot and c/a for each volume.
d) Put these values by hand (copy/paste) into case.anaylsis of the 
"master" directory and run eplot

PPPS: If a script fails, look into the script and try to understand it ...



On 12/19/2017 10:08 AM, Dr. K. C. Bhamu wrote:
> Dear Users,
>
> I have optimized a doped  AFM structure with option 8 [VARY C/A RATIO
> and VOLUME (2D-case) (tetr and hex lattices)].
>
> all process went okay, but I am not able to get the lattice
> parameters.   Please help me to get the optimized parameters. Let me
> know it any additional information is required.
>
> I already read UG 5.3.
> *
> *
> *
> *
> *bhamu at bhamu-pmc:~/wien_work/case$*e plot -a " "
>
> getting the below error:
>
> type   "boa"  for b/a or
>        "coa"  for c/a or
>        "vol"  for volume curve
> coa
> ls: No match.
> ls: No match.
>          Read 0 points
>          No data to fit
> "tmp", line 6:
>
>
>
>
>
> bhamu at bhamu-pmc:~/wien_work/case$*parabolfit_lapw *
> enter dimensionality (2-4) of fit:
> 2
> ls: No match.
> ls: No match.
> PbCoS_tetra_Opt.ene and PbCoS_tetra_Opt.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
> 0.0u 0.0s 0:00.04 50.0% 0+0k 1728+8io 8pf+0w
>
>
> Regards
> Bhamu
>
>
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>

-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
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