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

[turchenko]

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
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