[Wannier] Issues with pw2wannier90

a3almuta at uwaterloo.ca a3almuta at uwaterloo.ca
Mon Feb 27 16:46:58 CET 2017

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:

     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

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
      Error in routine gather_grid (1):
      do not use in serial execution

      stopping ...

so I decided to comment the dmn calculation but I got another error  
when computing A:

   *** Compute  A

   AMN: iknum =       64
Program received signal SIGSEGV: Segmentation fault - invalid memory  

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.


AbdulAziz AlMutairi
The University of Waterloo

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