Re: [Phonopy-users] ImportError: No module named _lapackepy

[Atsushi T. <atz...@gm...>]

Hi,

How did you install phono3py?

Togo
On Sat, Sep 8, 2018 at 3:39 PM Meena Rittiruam <me...@sn...> wrote:
>
> Dear Prof. Atsushi Togo
>
> This is Mr.Meena Rittiruam, PhD.student from Osaka University.
> I studying phonopy and phono3py.
> I have problem in phono3py.
> In method to calculate lattice thermal conductivity, I used command:
> phono3py --fc3 --fc2 --dim="2 2 2" --mesh="9 9 9" -c POSCAR  --sigma 0.1 --br --write_gamma --gp="0 1 2"
> It shows error: ImportError: No module named _lapackepy.
> As I search in google, you answer phono3py-user that it is LAPACK not link.
> Can you expand or help me to solve _lapackepy.
>
> -----
>
> meenrgj@meenargj:~/Desktop/vasp/si-phono3py$ phono3py --fc3 --fc2 --dim="2 2 2" --mesh="9 9 9" -c POSCAR  --sigma 0.1 --br --write_gamma --gp="0 1 2"
>
>         _                      _____
>
>   _ __ | |__   ___  _ __   ___|___ / _ __  _   _
>
>  | '_ \| '_ \ / _ \| '_ \ / _ \ |_ \| '_ \| | | |
>
>  | |_) | | | | (_) | | | | (_) |__) | |_) | |_| |
>
>  | .__/|_| |_|\___/|_| |_|\___/____/| .__/ \__, |
>
>  |_|                                |_|    |___/
>
>                                           1.10.9
>
>
> Run mode: conductivity-RTA
>
> Spacegroup: Fd-3m (227)
>
> ------------------------------ primitive cell ------------------------------
>
> Lattice vectors:
>
>   a    5.433560030915353    0.000000000000000    0.000000000000000
>
>   b    0.000000000000000    5.433560030915353    0.000000000000000
>
>   c    0.000000000000000    0.000000000000000    5.433560030915353
>
> Atomic positions (fractional):
>
>     1 Si  0.87500000000000  0.87500000000000  0.87500000000000  28.085
>
>     2 Si  0.87500000000000  0.37500000000000  0.37500000000000  28.085
>
>     3 Si  0.37500000000000  0.87500000000000  0.37500000000000  28.085
>
>     4 Si  0.37500000000000  0.37500000000000  0.87500000000000  28.085
>
>     5 Si  0.12500000000000  0.12500000000000  0.12500000000000  28.085
>
>     6 Si  0.12500000000000  0.62500000000000  0.62500000000000  28.085
>
>     7 Si  0.62500000000000  0.12500000000000  0.62500000000000  28.085
>
>     8 Si  0.62500000000000  0.62500000000000  0.12500000000000  28.085
>
> -------------------------------- super cell --------------------------------
>
> Lattice vectors:
>
>   a   10.867120061830706    0.000000000000000    0.000000000000000
>
>   b    0.000000000000000   10.867120061830706    0.000000000000000
>
>   c    0.000000000000000    0.000000000000000   10.867120061830706
>
> Atomic positions (fractional):
>
>     1 Si  0.43750000000000  0.43750000000000  0.43750000000000  28.085 > 1
>
>     2 Si  0.93750000000000  0.43750000000000  0.43750000000000  28.085 > 1
>
>     3 Si  0.43750000000000  0.93750000000000  0.43750000000000  28.085 > 1
>
>     4 Si  0.93750000000000  0.93750000000000  0.43750000000000  28.085 > 1
>
>     5 Si  0.43750000000000  0.43750000000000  0.93750000000000  28.085 > 1
>
>     6 Si  0.93750000000000  0.43750000000000  0.93750000000000  28.085 > 1
>
>     7 Si  0.43750000000000  0.93750000000000  0.93750000000000  28.085 > 1
>
>     8 Si  0.93750000000000  0.93750000000000  0.93750000000000  28.085 > 1
>
>     9 Si  0.43750000000000  0.18750000000000  0.18750000000000  28.085 > 9
>
>    10 Si  0.93750000000000  0.18750000000000  0.18750000000000  28.085 > 9
>
>    11 Si  0.43750000000000  0.68750000000000  0.18750000000000  28.085 > 9
>
>    12 Si  0.93750000000000  0.68750000000000  0.18750000000000  28.085 > 9
>
>    13 Si  0.43750000000000  0.18750000000000  0.68750000000000  28.085 > 9
>
>    14 Si  0.93750000000000  0.18750000000000  0.68750000000000  28.085 > 9
>
>    15 Si  0.43750000000000  0.68750000000000  0.68750000000000  28.085 > 9
>
>    16 Si  0.93750000000000  0.68750000000000  0.68750000000000  28.085 > 9
>
>    17 Si  0.18750000000000  0.43750000000000  0.18750000000000  28.085 > 17
>
>    18 Si  0.68750000000000  0.43750000000000  0.18750000000000  28.085 > 17
>
>    19 Si  0.18750000000000  0.93750000000000  0.18750000000000  28.085 > 17
>
>    20 Si  0.68750000000000  0.93750000000000  0.18750000000000  28.085 > 17
>
>    21 Si  0.18750000000000  0.43750000000000  0.68750000000000  28.085 > 17
>
>    22 Si  0.68750000000000  0.43750000000000  0.68750000000000  28.085 > 17
>
>    23 Si  0.18750000000000  0.93750000000000  0.68750000000000  28.085 > 17
>
>    24 Si  0.68750000000000  0.93750000000000  0.68750000000000  28.085 > 17
>
>    25 Si  0.18750000000000  0.18750000000000  0.43750000000000  28.085 > 25
>
>    26 Si  0.68750000000000  0.18750000000000  0.43750000000000  28.085 > 25
>
>    27 Si  0.18750000000000  0.68750000000000  0.43750000000000  28.085 > 25
>
>    28 Si  0.68750000000000  0.68750000000000  0.43750000000000  28.085 > 25
>
>    29 Si  0.18750000000000  0.18750000000000  0.93750000000000  28.085 > 25
>
>    30 Si  0.68750000000000  0.18750000000000  0.93750000000000  28.085 > 25
>
>    31 Si  0.18750000000000  0.68750000000000  0.93750000000000  28.085 > 25
>
>    32 Si  0.68750000000000  0.68750000000000  0.93750000000000  28.085 > 25
>
>    33 Si  0.06250000000000  0.06250000000000  0.06250000000000  28.085 > 33
>
>    34 Si  0.56250000000000  0.06250000000000  0.06250000000000  28.085 > 33
>
>    35 Si  0.06250000000000  0.56250000000000  0.06250000000000  28.085 > 33
>
>    36 Si  0.56250000000000  0.56250000000000  0.06250000000000  28.085 > 33
>
>    37 Si  0.06250000000000  0.06250000000000  0.56250000000000  28.085 > 33
>
>    38 Si  0.56250000000000  0.06250000000000  0.56250000000000  28.085 > 33
>
>    39 Si  0.06250000000000  0.56250000000000  0.56250000000000  28.085 > 33
>
>    40 Si  0.56250000000000  0.56250000000000  0.56250000000000  28.085 > 33
>
>    41 Si  0.06250000000000  0.31250000000000  0.31250000000000  28.085 > 41
>
>    42 Si  0.56250000000000  0.31250000000000  0.31250000000000  28.085 > 41
>
>    43 Si  0.06250000000000  0.81250000000000  0.31250000000000  28.085 > 41
>
>    44 Si  0.56250000000000  0.81250000000000  0.31250000000000  28.085 > 41
>
>    45 Si  0.06250000000000  0.31250000000000  0.81250000000000  28.085 > 41
>
>    46 Si  0.56250000000000  0.31250000000000  0.81250000000000  28.085 > 41
>
>    47 Si  0.06250000000000  0.81250000000000  0.81250000000000  28.085 > 41
>
>    48 Si  0.56250000000000  0.81250000000000  0.81250000000000  28.085 > 41
>
>    49 Si  0.31250000000000  0.06250000000000  0.31250000000000  28.085 > 49
>
>    50 Si  0.81250000000000  0.06250000000000  0.31250000000000  28.085 > 49
>
>    51 Si  0.31250000000000  0.56250000000000  0.31250000000000  28.085 > 49
>
>    52 Si  0.81250000000000  0.56250000000000  0.31250000000000  28.085 > 49
>
>    53 Si  0.31250000000000  0.06250000000000  0.81250000000000  28.085 > 49
>
>    54 Si  0.81250000000000  0.06250000000000  0.81250000000000  28.085 > 49
>
>    55 Si  0.31250000000000  0.56250000000000  0.81250000000000  28.085 > 49
>
>    56 Si  0.81250000000000  0.56250000000000  0.81250000000000  28.085 > 49
>
>    57 Si  0.31250000000000  0.31250000000000  0.06250000000000  28.085 > 57
>
>    58 Si  0.81250000000000  0.31250000000000  0.06250000000000  28.085 > 57
>
>    59 Si  0.31250000000000  0.81250000000000  0.06250000000000  28.085 > 57
>
>    60 Si  0.81250000000000  0.81250000000000  0.06250000000000  28.085 > 57
>
>    61 Si  0.31250000000000  0.31250000000000  0.56250000000000  28.085 > 57
>
>    62 Si  0.81250000000000  0.31250000000000  0.56250000000000  28.085 > 57
>
>    63 Si  0.31250000000000  0.81250000000000  0.56250000000000  28.085 > 57
>
>    64 Si  0.81250000000000  0.81250000000000  0.56250000000000  28.085 > 57
>
> ------------------- ratio (supercell for fc)/(primitive) -------------------
>
>  2.00 0.00 0.00
>
>  0.00 2.00 0.00
>
>  0.00 0.00 2.00
>
> ----------------------------- Force constants ------------------------------
>
> Reading fc3 from fc3.hdf5
>
> max drift of fc3: -0.219724 (xyz) -0.211142 (xyz) -0.000047 (yxx)
>
> Reading fc2 from fc2.hdf5
>
> max drift of fc2: -0.000002 (xx) -0.000002 (xx)
>
> --------------------------------- Settings ---------------------------------
>
> Mesh sampling: [ 9 9 9 ]
>
> BZ integration: Smearing=0.1
>
> Temperature:  0.0  10.0  20.0  30.0  40.0 ... 1000.0
>
> Grid point to be calculated: 0 1 2
>
> Cutoff frequency: 0.01
>
> -------------------- Lattice thermal conducitivity (RTA) --------------------
>
> Lifetime sampling mesh: [ 9 9 9 ]
>
> Traceback (most recent call last):
>
>   File "/usr/local/bin/phono3py", line 658, in <module>
>
>     output_filename=output_filename)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/__init__.py", line 512, in run_thermal_conductivity
>
>     log_level=self._log_level)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity_RTA.py", line 55, in get_thermal_conductivity_RTA
>
>     log_level=log_level)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity_RTA.py", line 392, in __init__
>
>     log_level=log_level)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity.py", line 90, in __init__
>
>     self._set_grid_properties(grid_points)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity.py", line 205, in _set_grid_properties
>
>     self._pp.set_phonons(self._grid_points)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/interaction.py", line 233, in set_phonons
>
>     self._set_phonon_c(grid_points)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/interaction.py", line 287, in _set_phonon_c
>
>     self._lapack_zheev_uplo)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/phonopy/phonon/solver.py", line 48, in set_phonon_c
>
>     import phonopy._lapackepy as lapackepy
>
> ImportError: No module named _lapackepy
>
> meenrgj@meenargj:~/Desktop/vasp/si-phono3py$ phono3py --fc3 --fc2 --dim="2 2 2" --mesh="9 9 9" -c POSCAR  --sigma 0.1 --br --write_gamma --gp="0 1 2" > zlog.log
>
> Traceback (most recent call last):
>
>   File "/usr/local/bin/phono3py", line 658, in <module>
>
>     output_filename=output_filename)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/__init__.py", line 512, in run_thermal_conductivity
>
>     log_level=self._log_level)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity_RTA.py", line 55, in get_thermal_conductivity_RTA
>
>     log_level=log_level)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity_RTA.py", line 392, in __init__
>
>     log_level=log_level)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity.py", line 90, in __init__
>
>     self._set_grid_properties(grid_points)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/conductivity.py", line 205, in _set_grid_properties
>
>     self._pp.set_phonons(self._grid_points)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/interaction.py", line 233, in set_phonons
>
>     self._set_phonon_c(grid_points)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/anharmonic/phonon3/interaction.py", line 287, in _set_phonon_c
>
>     self._lapack_zheev_uplo)
>
>   File "/home/meenrgj/.local/lib/python2.7/site-packages/phonopy/phonon/solver.py", line 48, in set_phonon_c
>
>     import phonopy._lapackepy as lapackepy
>
> ImportError: No module named _lapackepy
>
> -----
>
> Best Regards
> ขอแสดงความนับถือ
> Meena Riitiruam
> มีนา ฤทธิร่วม
> _______________________________________________
> Phonopy-users mailing list
> Pho...@li...
> https://lists.sourceforge.net/lists/listinfo/phonopy-users



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...