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