[Wannier] Issues with pw2wannier90

[a3almuta at uwaterloo.ca]

pw.x works fine and everything before I changed to wannier90 (2.1.0) was fine.

sorry for the inconvenience

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

> Does pw.x work without problems?
>
> I would check a few things:
> 1. That the code is not requiring too much memory
> 2.  
> http://www.quantum-espresso.org/wp-content/uploads/Doc/pw_user_guide/node21.html#SECTION00060090000000000000 and in particular try to recompile with the suggestions of sec 5.0.0.9 and possibly of other sections to see if the error happens e.g. also with  
> -O0
> 3. Check also if you are properly linking the libraries (lapack,  
> bias) - e.g. if you have an issue similar to 2.7.6.1 here  
> http://www.quantum-espresso.org/wp-content/uploads/Doc/user_guide/node14.html (I would suggest that you try at least another set of libraries, e.g. the internal ones with QE and the ones provided by Mac on the Accelerate  
> framework).
>
> If the error is instead reproducible, doesn’t depend on memory and  
> independent of the libraries, you can try to debug the code to see  
> in which point the code crashes, and we can further investigate if  
> there is a bug.
>
> Let us know the results of what you discover
>
> Thanks,
> Giovanni
>
>
> On 28 Feb 2017, at 22:26,  
> a3almuta at uwaterloo.ca<mailto:a3almuta at uwaterloo.ca> wrote:
>
> Quantum espresso 6.0.
>
> thanks,
>
> Quoting Giovanni Pizzi  
> <giovanni.pizzi at epfl.ch<mailto: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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