[Wannier] Issues with pw2wannier90

[a3almuta at uwaterloo.ca]

Quantum espresso 6.0.

thanks,

Quoting Giovanni Pizzi <giovanni.pizzi at epfl.ch>:

> Hi,
> Which version of Quantum Espresso are you using?
>
> Giovanni
>
> --
> Giovanni Pizzi
> Theory and Simulation of Materials and MARVEL, EPFL
> http://people.epfl.ch/giovanni.pizzi
> http://nccr-marvel.ch/en/people/profile/giovanni-pizzi
>
> On 27 Feb 2017, at 16:46,  
> a3almuta at uwaterloo.ca<mailto:a3almuta at uwaterloo.ca> wrote:
>
> Hello wannier90 developers and users
>
> First thanks for the recent update to Wannier90 and introducing the  
> symmetry adoptive feature. However, since I have updated my  
> Wannier90 (including updating the pw2wannier90.x in my QE). I have  
> been having an issue with the software. To try the new version I  
> tried to do the MoS2 wannierization again this time with the  
> symmetry adaptive option on. This is the input file to the  
> pw2wannier90:
>
> &inputpp
>    outdir='./'
>    prefix='MoS2',
>    seedname = 'MoS2'
>    write_unk = .true.
>    reduce_unk = .true.
>    write_amn = .true.
>    write_mmn = .true.
>    write_unkg = .false.
>    write_dmn = .true.
> /
>
> While it was working before the update, now I am getting this error:
>
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     Error in routine pw2wannier90 (1):
>     reading inputpp namelist
> STOP 1
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
> so I decided to test the software with the examples provided. I  
> chose the example21 with As_sp. When I ran the pw2wannier90, I got  
> this error during computing DMN:
>
>
>
>  ----------------
>  *** Compute DMN
>  ----------------
>
>  Number of symmetry operators =    24
>      1-th symmetry operators is
>      1.0000000      0.0000000      0.0000000
>      0.0000000      1.0000000      0.0000000
>
> .
> .
> .
>
>  DMN(d_matrix_wann): nir =       10
>       1       2       3       4       5       6       7       8       
>  9      10
>  DMN(d_matrix_wann) calculated
>
>
>  DMN(d_matrix_band): nir =       10
>       1
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     Error in routine gather_grid (1):
>     do not use in serial execution
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>
>     stopping ...
> STOP 1
>
>
> so I decided to comment the dmn calculation but I got another error  
> when computing A:
>
>  ---------------
>  *** Compute  A
>  ---------------
>
>  AMN: iknum =       64
>       1
> Program received signal SIGSEGV: Segmentation fault - invalid memory  
> reference.
>
> Backtrace for this error:
> #0  0x100f9aa69
> #1  0x100f99e35
> #2  0x7fff92aa6529
> #3  0x7fff95a89b06
> #4  0x10096d4f6
> #5  0x10096dd6f
> #6  0x10098478d
> #7  0x100cb841e
>
>
> I tried the Cu example but I still got the same two errors.
>
> I am running it on macbook pro machine (v.10.6)
>
> May you please help me fixing this issues, mainly the MoS2 one.
>
> thanks,
>
> AbdulAziz AlMutairi
> The University of Waterloo
>
>
>
>
>
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