[ BerryPI ] Spin polarization is activated
[ BerryPI ] Range of bands [1, last occupied] will be determined automatically
[ BerryPI ] Starting BerryPI for 1st_BerryPI_SG186_z0_PBE
[ BerryPI ] New working directory: /root/WIEN2k/1st_BerryPI_SG186_z0_PBE
[ BerryPI ] w2kpath = /opt/wien2k
[ BerryPI ] pypath = /usr/bin/python2.7
[ BerryPI ]  This python version was tested and should be supported
[ BerryPI ]  python major version = 2
[ BerryPI ]  python minor version = 7
[ BerryPI ]  python micro version = 5
[ BerryPI ]  bppath = /opt/wien2k/SRC_BerryPI/BerryPI
[ BerryPI ] +++Version Mar 15, 2021

[ BerryPI ] Python version: 2.7.5 (default, Nov 16 2020, 22:23:17) 
[GCC 4.8.5 20150623 (Red Hat 4.8.5-44)]
[ BerryPI ] Numpy version: 1.7.1
[ BerryPI ] Checking prerequisite files for 1st_BerryPI_SG186_z0_PBE
[ BerryPI ] Checking existance of 1st_BerryPI_SG186_z0_PBE.struct
[ BerryPI ] -- OK
[ BerryPI ] Checking existance of 1st_BerryPI_SG186_z0_PBE.inc
[ BerryPI ] -- OK
[ BerryPI ] Copied 1st_BerryPI_SG186_z0_PBE.struct to 1st_BerryPI_SG186_z0_PBE.ksym
[ BerryPI ] Calling command: echo "0 2 2 2 0" | x kgen -fbz
[ BerryPI ] Calling command: cp 1st_BerryPI_SG186_z0_PBE.klist 1st_BerryPI_SG186_z0_PBE.klist_w90
[ BerryPI ]  Cleaning error files: *lapw1*.error
[ BerryPI ] Calling command: x lapw1 -up 
[ BerryPI ] Calling command: x lapw1 -dn 
[ BerryPI ]  Cleaning error files: *lapw2*.error
[ BerryPI ] Calling command: x lapw2 -fermi -in1orig -up 
[ BerryPI ] Calling command: x lapw2 -fermi -in1orig -dn 
[ BerryPI ] Determine number of bloch bands in spin-polarized mode based on *.scf2(up/dn)
[ BerryPI ]   spin = up
[ BerryPI ]     Number of bloch bands is [1, 343]
[ BerryPI ]   spin = dn
[ BerryPI ]     Number of bloch bands is [1, 306]
[ BerryPI ] Calling command: /usr/bin/python2.7 /opt/wien2k/write_inwf -mode MMN -bands 1 343
[ BerryPI ] Calling command: write_win -band nofile 
[ BerryPI ] Move 1st_BerryPI_SG186_z0_PBE.inwf into 1st_BerryPI_SG186_z0_PBE.inwfup
[ BerryPI ] Calling command: /usr/bin/python2.7 /opt/wien2k/SRC_BerryPI/BerryPI/win2nnkp.py 1st_BerryPI_SG186_z0_PBE 
[ BerryPI ] Fermi energy file 1st_BerryPI_SG186_z0_PBE.fermiup created
[ BerryPI ]  Cleaning error files: *w2w*.error
[ BerryPI ] Calling command: x w2w -up 
[ BerryPI ] Calling command: /usr/bin/python2.7 /opt/wien2k/write_inwf -mode MMN -bands 1 306
[ BerryPI ]  1st_BerryPI_SG186_z0_PBE.win is present and will be removed
             ... done
[ BerryPI ] Calling command: write_win -band nofile 
[ BerryPI ] Move 1st_BerryPI_SG186_z0_PBE.inwf into 1st_BerryPI_SG186_z0_PBE.inwfdn
[ BerryPI ] Calling command: /usr/bin/python2.7 /opt/wien2k/SRC_BerryPI/BerryPI/win2nnkp.py 1st_BerryPI_SG186_z0_PBE 
[ BerryPI ] Fermi energy file 1st_BerryPI_SG186_z0_PBE.fermidn created
[ BerryPI ]  Cleaning error files: *w2w*.error
[ 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


Suggested reference:
[1] S.J.Ahmed, J.Kivinen, B.Zaporzan, L.Curiel, S.Pichardo and O.Rubel
    "BerryPI: A software for studying polarization of crystalline solids with 
    WIEN2k density functional all-electron package"
    Comp. Phys. Commun. 184, 647 (2013)
    https://doi.org/10.1016/j.cpc.2012.10.028

Questions and comments are to be communicated via the WIEN2k mailing list
(see http://susi.theochem.tuwien.ac.at/reg_user/mailing_list)
