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  • #493

Closed
Open
Opened Aug 28, 2020 by Matthias Redies@rediesDeveloper

New inpgen generates too many k-point sets

If I run this inp_Ga8Te8Cl28_44atms with:

[redies1@jrl09 benchmark_mpi]$ ../../fleur/build.booster/inpgen2/inpgen2 -f inp_Ga8Te8Cl28_44atms -kpt nk=1 -inc all
      Welcome to FLEUR - inpgen   (www.flapw.de)
      Development Version     (based on MaX4.0)
 No default k-point path for band structures for this unit cell type available:
 None is generated by default. If needed a user specific path has to be specified.
 Processing k-point string
 Generating default k-point set
           3           2           2          12
 Processing k-point stringnk=1
 Generating a k-point set with            1  k-points
           1           1           1           1
 Stored k-point lists:

                NAME           TYPE      NKPT   COMMENT
 ================================================================================
             default    UNSPECIFIED         8
           default-2    UNSPECIFIED         1
 ================================================================================

 *****************************************
 Run finished successfully
 Stop message:
   All done
 *****************************************
Rank:0 used    0.207   0.010 GB/	  218156 kB
  % Total    % Received % Xferd  Average Speed   Time    Time     Time  Current
                                 Dload  Upload   Total   Spent    Left  Speed
100   410  100    71  100   339     77    369 --:--:-- --:--:-- --:--:--   369
Note: The following floating-point exceptions are signalling: IEEE_DENORMAL
STOP OK

It creates 2 k-point sets:

      <bzIntegration valenceElectrons="428.00000000" mode="hist" fermiSmearingEnergy=".00100000">
         <kPointListSelection listName="default"/>
         <kPointLists>
            <kPointList name="default" count="8" type="unspecified">
               <kPoint weight="     1.0000000000000"> 0.0000000000000  0.0000000000000  0.0000000000000</kPoint>
               <kPoint weight="     1.0000000000000"> 0.0000000000000  0.0000000000000  0.5000000000000</kPoint>
               <kPoint weight="     1.0000000000000"> 0.0000000000000  0.5000000000000  0.0000000000000</kPoint>
               <kPoint weight="     1.0000000000000"> 0.0000000000000  0.5000000000000  0.5000000000000</kPoint>
               <kPoint weight="     2.0000000000000"> 0.3333333333333  0.0000000000000  0.0000000000000</kPoint>
               <kPoint weight="     2.0000000000000"> 0.3333333333333  0.0000000000000  0.5000000000000</kPoint>
               <kPoint weight="     2.0000000000000"> 0.3333333333333  0.5000000000000  0.0000000000000</kPoint>
               <kPoint weight="     2.0000000000000"> 0.3333333333333  0.5000000000000  0.5000000000000</kPoint>
            </kPointList>
            <kPointList name="default-2" count="1" type="unspecified">
               <kPoint weight="     1.0000000000000"> 0.0000000000000  0.0000000000000  0.0000000000000</kPoint>
            </kPointList>
         </kPointLists>
      </bzIntegration>

So it generates "default" even tough i asked for something else

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Reference: fleur/fleur#493