Dear Wien2k users, I am a new BerryPi 1.3 program user and want to reproduce the example in the manual with compound GaAs. I got an error such as:
$ berrypi -p -k6:6:6 [ BerryPI ] Parallel calculation is activated it is assumed that you have .machines file ready [ BerryPI ] Proceed with the k-mesh [6, 6, 6] [ BerryPI ] Starting BerryPI Automation for berry [ BerryPI ] New working directory: /home/upetralanda001/BFO/berry/berry [ BerryPI ] w2kpath = /software/WIEN2k [ BerryPI ] pypath = /software/python-2.7.9/bin/python2.7 [ BerryPI ] bppath = /software/WIEN2k/BerryPI-1.3 [ BerryPI ] +++Version 1.3 (Mar 17, 2015) [ BerryPI ] Python version: 2.7.9 [ BerryPI ] Numpy version: 1.10.2rc1 [ BerryPI ] Calling command: rm -f berry.broyd* [ BerryPI ] Copied berry.struct to berry.ksym [ BerryPI ] Calling command: echo "0 6 6 6 0" | x kgen -fbz 1 symmetry operations without inversion NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G) length of reciprocal lattice vectors: 1.019 1.019 1.019 0.000 0.000 0.000 Specify 3 mesh-divisions (n1,n2,n3): Shift of k-mesh allowed. Do you want to shift: (0=no, 1=shift) 216 k-points generated, ndiv= 6 6 6 KGEN ENDS 0.010u 0.020s 0:00.11 27.2% 0+0k 0+0io 0pf+0w [ BerryPI ] Calling command: cp berry.klist berry.klist_w90 [ BerryPI ] Calling command: x lapw1 -p running lapw1c in single mode LAPW1 END 7.300u 0.550s 0:08.29 94.6% 0+0k 0+0io 0pf+0w [ BerryPI ] Determine number of bloch bands in non-sp mode [ BerryPI ] Number of bloch bands is [[1, 14]] [ BerryPI ] Calling command: /software/python-2.7.9/bin/python2.7 /software/WIEN2k/write_inwf -mode MMN -bands 1 14 [ BerryPI ] berry.win is present and will be removed ... done [ BerryPI ] Calling command: write_win /software/WIEN2k/write_win: line 2: setenv: command not found write_win: template file `/software/WIEN2k/SRC_templates/case.win' not found, will use empty template [ BerryPI ] Calling command: /software/python-2.7.9/bin/python2.7 /software/WIEN2k/BerryPI-1.3/win2nnkp.py berry [ BerryPI ] file berry.scf2 found; will extract the Fermi energy :FER : F E R M I - ENERGY(TETRAH.M.)= 0.3185071614 [ BerryPI ] Ef = 0.3185071614 Ry [ BerryPI ] berry.fermi is present and will be removed ... done [ BerryPI ] Fermi energy is written to berry.fermi [ BerryPI ] Calling command: x w2w -p grep: .processes: No such file or directory grep: .processes: No such file or directory W2W END 6.240u 0.060s 0:07.21 87.3% 0+0k 0+0io 0pf+0w [ BerryPI ] Finished Berry phase computation for berry [ BerryPI ] Performing main calculation on berry [ BerryPI ] Checking existance of berry.outputst [ BerryPI ] -- OK [ BerryPI ] Checking existance of berry.scf [ BerryPI ] -- OK [ BerryPI ] Checking existance of berry.struct [ BerryPI ] -- OK [ BerryPI ] Checking existance of berry.outputd [ BerryPI ] -- OK Initial Berry phases and their wrapped values in the range [-pi ... +pi] ======================================================================================= | init k-point | phase raw (rad) | phase wrap. (rad) --------------------------------------------------------------------------------------- direction(1) spin(1) path( 1) 1 -8.117735e+00 -1.834549e+00 path( 2) 2 -1.609796e+00 -1.609796e+00 path( 3) 3 4.707841e+00 -1.575344e+00 path( 4) 4 -1.576636e+00 -1.576636e+00 path( 5) 5 -1.575344e+00 -1.575344e+00 path( 6) 6 -7.892981e+00 -1.609796e+00 path( 7) 7 4.673390e+00 -1.609796e+00 path( 8) 8 -1.609796e+00 -1.609796e+00 path( 9) 9 4.759751e+00 -1.523434e+00 path( 10) 10 4.762531e+00 -1.520654e+00 path( 11) 11 -1.520654e+00 -1.520654e+00 path( 12) 12 -1.523434e+00 -1.523434e+00 path( 13) 13 -1.575344e+00 -1.575344e+00 path( 14) 14 -1.523434e+00 -1.523434e+00 path( 15) 15 4.707841e+00 -1.575344e+00 path( 16) 16 -1.520654e+00 -1.520654e+00 path( 17) 17 -1.508676e+00 -1.508676e+00 path( 18) 18 4.762531e+00 -1.520654e+00 path( 19) 19 -7.859822e+00 -1.576636e+00 path( 20) 20 4.762531e+00 -1.520654e+00 path( 21) 21 -1.520654e+00 -1.520654e+00 path( 22) 22 -1.576636e+00 -1.576636e+00 path( 23) 23 4.762531e+00 -1.520654e+00 path( 24) 24 -1.520654e+00 -1.520654e+00 path( 25) 25 4.707841e+00 -1.575344e+00 path( 26) 26 -1.520654e+00 -1.520654e+00 path( 27) 27 -1.508676e+00 -1.508676e+00 path( 28) 28 -1.520654e+00 -1.520654e+00 path( 29) 29 -7.858529e+00 -1.575344e+00 path( 30) 30 4.759751e+00 -1.523434e+00 path( 31) 31 -1.609796e+00 -1.609796e+00 path( 32) 32 -1.523434e+00 -1.523434e+00 path( 33) 33 -1.520654e+00 -1.520654e+00 path( 34) 34 -7.803840e+00 -1.520654e+00 path( 35) 35 -7.806619e+00 -1.523434e+00 path( 36) 36 -1.609796e+00 -1.609796e+00 --------------------------------------------------------------------------------------- direction(2) spin(1) path( 1) 1 4.448636e+00 -1.834549e+00 path( 2) 2 4.673390e+00 -1.609796e+00 path( 3) 3 1.099103e+01 -1.575344e+00 path( 4) 4 -1.576636e+00 -1.576636e+00 path( 5) 5 4.707841e+00 -1.575344e+00 path( 6) 6 -1.609796e+00 -1.609796e+00 path( 7) 37 -7.892981e+00 -1.609796e+00 path( 8) 38 4.673390e+00 -1.609796e+00 path( 9) 39 1.104294e+01 -1.523434e+00 path( 10) 40 -1.520654e+00 -1.520654e+00 path( 11) 41 -1.520654e+00 -1.520654e+00 path( 12) 42 4.759751e+00 -1.523434e+00 path( 13) 73 4.707841e+00 -1.575344e+00 path( 14) 74 -1.523434e+00 -1.523434e+00 path( 15) 75 -1.575344e+00 -1.575344e+00 path( 16) 76 -1.520654e+00 -1.520654e+00 path( 17) 77 4.774509e+00 -1.508676e+00 path( 18) 78 4.762531e+00 -1.520654e+00 path( 19) 109 -1.576636e+00 -1.576636e+00 path( 20) 110 -1.520654e+00 -1.520654e+00 path( 21) 111 -1.520654e+00 -1.520654e+00 path( 22) 112 -1.576636e+00 -1.576636e+00 path( 23) 113 -1.520654e+00 -1.520654e+00 path( 24) 114 -1.520654e+00 -1.520654e+00 path( 25) 145 4.707841e+00 -1.575344e+00 path( 26) 146 4.762531e+00 -1.520654e+00 path( 27) 147 1.105769e+01 -1.508676e+00 path( 28) 148 -1.520654e+00 -1.520654e+00 path( 29) 149 -1.575344e+00 -1.575344e+00 path( 30) 150 4.759751e+00 -1.523434e+00 path( 31) 181 1.095657e+01 -1.609796e+00 path( 32) 182 4.759751e+00 -1.523434e+00 path( 33) 183 -1.520654e+00 -1.520654e+00 path( 34) 184 -1.520654e+00 -1.520654e+00 path( 35) 185 -1.523434e+00 -1.523434e+00 path( 36) 186 -1.609796e+00 -1.609796e+00 --------------------------------------------------------------------------------------- direction(3) spin(1) path( 1) 1 4.448636e+00 -1.834549e+00 path( 2) 7 4.673390e+00 -1.609796e+00 path( 3) 13 -1.575344e+00 -1.575344e+00 path( 4) 19 4.706549e+00 -1.576636e+00 path( 5) 25 -1.575344e+00 -1.575344e+00 path( 6) 31 4.673390e+00 -1.609796e+00 path( 7) 37 4.673390e+00 -1.609796e+00 path( 8) 43 4.673390e+00 -1.609796e+00 path( 9) 49 4.759751e+00 -1.523434e+00 path( 10) 55 -1.520654e+00 -1.520654e+00 path( 11) 61 -1.520654e+00 -1.520654e+00 path( 12) 67 4.759751e+00 -1.523434e+00 path( 13) 73 -1.575344e+00 -1.575344e+00 path( 14) 79 4.759751e+00 -1.523434e+00 path( 15) 85 -7.858529e+00 -1.575344e+00 path( 16) 91 4.762531e+00 -1.520654e+00 path( 17) 97 -7.791862e+00 -1.508676e+00 path( 18) 103 4.762531e+00 -1.520654e+00 path( 19) 109 4.706549e+00 -1.576636e+00 path( 20) 115 -1.520654e+00 -1.520654e+00 path( 21) 121 -1.520654e+00 -1.520654e+00 path( 22) 127 -1.576636e+00 -1.576636e+00 path( 23) 133 -1.520654e+00 -1.520654e+00 path( 24) 139 -1.520654e+00 -1.520654e+00 path( 25) 145 4.707841e+00 -1.575344e+00 path( 26) 151 4.762531e+00 -1.520654e+00 path( 27) 157 -1.508676e+00 -1.508676e+00 path( 28) 163 -1.520654e+00 -1.520654e+00 path( 29) 169 4.707841e+00 -1.575344e+00 path( 30) 175 -1.523434e+00 -1.523434e+00 path( 31) 181 -1.609796e+00 -1.609796e+00 path( 32) 187 -7.806619e+00 -1.523434e+00 path( 33) 193 -7.803840e+00 -1.520654e+00 path( 34) 199 4.762531e+00 -1.520654e+00 path( 35) 205 4.759751e+00 -1.523434e+00 path( 36) 211 4.673390e+00 -1.609796e+00 ======================================================================================= CALCULATION OF ELECTRONIC POLARIZATION ======================================================================================= Value | spin | dir(1) | dir(2) | dir(3) --------------------------------------------------------------------------------------- Traceback (most recent call last): File "/software/WIEN2k/BerryPI-1.3/berrypi", line 906, in <module> theCalc = postProcBerryPhase(configFile,phasesRaw,spCalc) File "/software/WIEN2k/BerryPI-1.3/berrypi", line 73, in postProcBerryPhase file_outputst = structName + structFileExtensions['outputst'], File "/software/WIEN2k_14.2/BerryPI-1.3/calculations.py", line 292, in __init__ phaseDirSpinWrp11 = self.wrp11(phaseDirSpinWrp11); File "/software/WIEN2k_14.2/BerryPI-1.3/calculations.py", line 372, in wrp11 numpy.round(numpy.absolute(x)/2)*2, lambda x: x]); File "/software/python-2.7.9/lib/python2.7/site-packages/numpy/lib/function_base.py", line 771, in piecewise condlist = np.vstack([condlist, ~totlist]) File "/software/python-2.7.9/lib/python2.7/site-packages/numpy/core/shape_base.py", line 230, in vstack return _nx.concatenate([atleast_2d(_m) for _m in tup], 0) ValueError: all the input arrays must have same number of dimensions Any suggestion on what could be going on? Thanks in advance M.
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