[QE-users] One bug of pw2wannier90 in parallel execution

2020-03-12 Thread Samuel Poncé 
Dear Minkyu Park,

Thanks for your suggestion.

I was indeed able to reproduce the issue (example11 of wannier90):
1) Reference
mpirun -np 8 pw2wannier90.x -in silicon.pw2wan
mpirun -np 8 ../../wannier90.x  silicon.win
Omega I  =*20.717087947*

2) fourier para
mpirun -np 8 pw2wannier90.x -nt 2 -in silicon.pw2wan
mpirun -np 8 ../../wannier90.x  silicon.win
Omega I=*20.717087947*

3) band para
mpirun -np 8 pw2wannier90.x -nb 2 -in silicon.pw2wan
mpirun -np 8 ../../wannier90.x  silicon.win
Omega I= * -425.574563848*

I therefore added an error message as you suggested and made a merge
request to the GitLab of Quantum Espresso:

https://gitlab.com/QEF/q-e/-/merge_requests/820

Best wishes,
Samuel

-- 


Dr. Samuel Poncé
Laboratory of theory and simulation of materials
Ecole polytechnique fédérale de Lausanne
Switzerland

Phone:  +41 21 693 50 10
email: samuel.po...@epfl.ch
web: https://people.epfl.ch/samuel.ponce/?lang=en

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Re: [QE-users] One bug of pw2wannier90 in parallel execution

2020-03-09 Thread 박민규 
Dear all,

I attach the result of example11 of wannier90 for saving time to reproduce the 
problem.

This is what I hope to get and is obtained without any option,
   Extraction of optimally-connected subspace
   --
 +-+<-- DIS
 |  Iter Omega_I(i-1)  Omega_I(i)  Delta (frac.)Time   |<-- DIS
 +-+<-- DIS
   1  20.71708776  20.71708776   0.000E+00  0.00<-- DIS
   2  20.71708776  20.71708776   0.000E+00  0.00<-- DIS
   3  20.71708776  20.71708776   0.000E+00  0.00<-- DIS

 <<<  Delta < 1.000E-10  over  3 iterations >>>
 <<< Disentanglement convergence criteria satisfied >>>

Final Omega_I20.71708776 (Bohr^2)

If I use -nb 2 option, I instead get
   Extraction of optimally-connected subspace
   --
 +-+<-- DIS
 |  Iter Omega_I(i-1)  Omega_I(i)  Delta (frac.)Time   |<-- DIS
 +-+<-- DIS
   1-425.57456453-425.57456453  -1.110E-16  0.00<-- DIS
   2-425.57456453-425.57456453  -1.110E-16  0.00<-- DIS
   3-425.57456453-425.57456453  -1.110E-16  0.00<-- DIS

 <<<  Delta < 1.000E-10  over  3 iterations >>>
 <<< Disentanglement convergence criteria satisfied >>>

Final Omega_I  -425.57456453 (Bohr^2)

Furthermore, If I use -nb 12 I get
   Extraction of optimally-connected subspace
   --
 +-+<-- DIS
 |  Iter Omega_I(i-1)  Omega_I(i)  Delta (frac.)Time   |<-- DIS
 +-+<-- DIS
   1   **   **   0.000E+00  0.00<-- DIS
   2   **   **   0.000E+00  0.00<-- DIS
   3   **   **   0.000E+00  0.00<-- DIS

 <<<  Delta < 1.000E-10  over  3 iterations >>>
 <<< Disentanglement convergence criteria satisfied >>>

Final Omega_I ** (Bohr^2)


Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
Republic of Korea


On 9 Mar 2020, at 11:53 PM, 박민규 
mailto:minkyup...@ulsan.ac.kr>> wrote:

Dear all users,

Although this might be already known, I want to report my observation in case 
someone has the same problem but cannot find any hint.

I found that if nband (or nb) option is used in pw2wannier90 step, wannier90 
incorrectly gives negative values for Omega_I which is positive quantity by 
definition. The values also depend on how many cores I used.
I used following command after scf and nscf calculations (you can try to 
reproduce simply using e.g. example11 of wannier90)
mpirun -n 36 ~/wannier90-3.1.0/wannier90.x -pp wannier
mpirun -n 36 ~/qe-6.5/bin/pw2wannier90.x -nb 3 -nt 3 -in pw2wan.in > pw2wan.out
mpirun -n 36 ~/wannier90-3.1.0/wannier90.x wannier

Someone already reported this negative Omega_I problem long time ago in a 
different context:
https://lists.quantum-espresso.org/pipermail/wannier/2008-September/000196.html

If I change second one (pw2wannier90.x) to this
mpirun -n 36 ~/qe-6.5/bin/pw2wannier90.x -nt 3 -in pw2wan.in > pw2wan.out
Omega_I has positive value and does not depend on how many cores I used.
Actually nt option does not change the computation time much.

I guess it is good to add an error or warning message like the error message 
when nk option is used:
Error in routine pw2wannier90 (9):
 pools not implemented

Best regards,

Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
Republic of Korea


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[QE-users] One bug of pw2wannier90 in parallel execution

2020-03-09 Thread 박민규 
Dear all users,

Although this might be already known, I want to report my observation in case 
someone has the same problem but cannot find any hint.

I found that if nband (or nb) option is used in pw2wannier90 step, wannier90 
incorrectly gives negative values for Omega_I which is positive quantity by 
definition. The values also depend on how many cores I used.
I used following command after scf and nscf calculations (you can try to 
reproduce simply using e.g. example11 of wannier90)
mpirun -n 36 ~/wannier90-3.1.0/wannier90.x -pp wannier
mpirun -n 36 ~/qe-6.5/bin/pw2wannier90.x -nb 3 -nt 3 -in pw2wan.in > pw2wan.out
mpirun -n 36 ~/wannier90-3.1.0/wannier90.x wannier

Someone already reported this negative Omega_I problem long time ago in a 
different context:
https://lists.quantum-espresso.org/pipermail/wannier/2008-September/000196.html

If I change second one (pw2wannier90.x) to this
mpirun -n 36 ~/qe-6.5/bin/pw2wannier90.x -nt 3 -in pw2wan.in > pw2wan.out
Omega_I has positive value and does not depend on how many cores I used.
Actually nt option does not change the computation time much.

I guess it is good to add an error or warning message like the error message 
when nk option is used:
Error in routine pw2wannier90 (9):
 pools not implemented

Best regards,

Minkyu Park
Research Institute of Basic Sciences, University of Ulsan,
Republic of Korea


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