[Wien] Error in BerryPI Ver. Mar 15, 2021

[Rubel, Oleg]

Dear Vitalii,

thank you for reporting this issue and giving such a nice description (incl. the structure file). I will try to reproduce the error on my end and let you know.

Best regards 
Oleg

> On Oct 2, 2021, at 16:15, turchenko <turchenko at jinr.ru> wrote:
> 
> Dear WIEN2k Creators and Users,
> I am running Wien2k v.21.1 on a machine Z370/i7-8700K/32G2133/256G_M.2_PCIE/T2TB_W/8G_GTX1070/600W/ with operating system Centos 7, fortran compiler INTEL (parallel_studio_xe_2020), and Python 2.7.5
> The purpose of my calculations is to get quantity of spontaneous polarization in hexagonal cell of barium ferrites therefore I try to use software BerryPI.
> 1) For initialization of calculation I have used follow parameters: XC 13 ; ecut -6.8 ; RKmax= 7 ; Gmax= 12 ; kgen= 25 ;
> 
> 2) I am running from command line        runsp_lapw -ec 0.001
> 
> 3) I am running from command line        berrypi -sp -k 2 2 2
> 
> This is the bottom part of the output file: 1st_BerryPI_SG186_z0_PBE.outputberry
> …
> [ BerryPI ] Calling command: x w2w -dn
> [ BerryPI ] Finished Berry phase computation for 1st_BerryPI_SG186_z0_PBE
> [ BerryPI ] Performing main calculation on 1st_BerryPI_SG186_z0_PBE
> Reading case.struct file
>  Lattice type: H
>  Number of inequivalent atoms: 18
>  a = 11.109794 bohr
>  b = 11.109794 bohr
>  c = 44.089276 bohr
>  alpha = 90.0 deg
>  beta  = 90.0 deg
>  gamma = 20.0 deg
>  Lattice type: H
>  Reciprocal conventional lattice vectors br1_rec (2pi/bohr):
>    [ 6.530452e-01,  0.000000e+00,  0.000000e+00]
>    [ 3.265226e-01,  5.655537e-01,  0.000000e+00]
>    [ 0.000000e+00,  0.000000e+00,  1.425105e-01]
>  Reciprocal primitive lattice vectors br2_rec (2pi/bohr):
>    [ 6.530452e-01,  0.000000e+00,  0.000000e+00]
>    [ 3.265226e-01,  5.655537e-01,  0.000000e+00]
>    [ 0.000000e+00,  0.000000e+00,  1.425105e-01]
>  Real space conventional lattice vectors br1_dir (bohr):
>    [ 9.621364e+00, -5.554897e+00,  0.000000e+00]
>    [ 0.000000e+00,  1.110979e+01,  0.000000e+00]
>    [ 0.000000e+00,  0.000000e+00,  4.408928e+01]
>  Real space primitive lattice vectors br2_dir (bohr):
>    [ 9.621364e+00, -5.554897e+00,  0.000000e+00]
>    [ 0.000000e+00,  1.110979e+01,  0.000000e+00]
>    [ 0.000000e+00,  0.000000e+00,  4.408928e+01]
>  Unit cell volume: 4712.76312293 bohr3
> Error in: {'Z-Coord': [0.0, 0.5], 'Y-Coord': [0.0, 0.0], 'X-Coord': [0.0, 0.0], 'Znucl': 26.0, 'MULT': 2}
> [ BerryPI ] ERROR: in automation of 1st_BerryPI_SG186_z0_PBE
> [ BerryPI ] ERROR: Missing data in atom
> [ BerryPI ] ERROR: missing tags: ('Element Name', 'Element Number')
> 
> Completed using BerryPI version: +++Version Mar 15, 2021
> …
> 
> The program stops at this point:
> Error in: {'Z-Coord': [0.0, 0.5], 'Y-Coord': [0.0, 0.0], 'X-Coord': [0.0, 0.0], 'Znucl': 26.0, 'MULT': 2}
> 
> The same error was observed in the case of calculation GGA+U or in the case of small variations of coordinate (0, 0, z) for ion Fe1.
> 
> Can somebody help me or explain the reason of such mistake?
> 
> The description for similar error was not found in the WIEN2k mailing list. I am not sure about the reason of error, but I can suppose, that the reason is linked with follow:   gamma= 120 degree in 1st_BerryPI_SG186_z0_PBE.struct, whereas in 1st_BerryPI_SG186_z0_PBE.outputberry gamma is 20 degree…
> 
> 
> Thanks in advance for Your help,
> Vitalii Turchenko
> <1st_BerryPI_SG186_z0_PBE.outputberry>
> <1st_BerryPI_SG186_z0_PBE.struct>
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