[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:

&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








More information about the Wannier mailing list