[Wannier] Issues with pw2wannier90

[Giovanni Pizzi]

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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