From nicola.marzari at epfl.ch  Wed Aug 13 14:32:45 2014
From: nicola.marzari at epfl.ch (Nicola Marzari)
Date: Wed, 13 Aug 2014 14:32:45 +0200
Subject: [Wannier] Fwd: [Q-e-developers] Problem with bcasting unallocated
 arrays in pw2wannier (5.1)
In-Reply-To: <53EB597A.7050008@hpc2n.umu.se>
References: <53EB597A.7050008@hpc2n.umu.se>
Message-ID: <53EB5AED.4040600@epfl.ch>



Just fyi.

			nicola


-------- Original Message --------
Subject: [Q-e-developers] Problem with bcasting unallocated arrays in 
pw2wannier (5.1)
Date: Wed, 13 Aug 2014 14:26:34 +0200
From: ?ke Sandgren <ake.sandgren at hpc2n.umu.se>
Reply-To: General discussion list for Quantum ESPRESSO developers 
<q-e-developers at qe-forge.org>
To: <q-e-developers at qe-forge.org>

Hi!

PP/src/pw2wannier90.f90 is broadcasting spin_eig and spin_qaxis even
when they are not allocated. This causes crashes with at least gcc 4.6 +
Impi 4.1.3, msglen = size(msg) in mp_bcast_iv gets set to 1 in some
cases. I'm assuming this is a compiler bug, but it's still better not to
bcast them in this case.

Patch attached.

-- 
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se   Phone: +46 90 7866134 Fax: +46 90-580 14
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se


-- 

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL


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diff -ru site/PP/src/pw2wannier90.f90 amd64/PP/src/pw2wannier90.f90
--- site/PP/src/pw2wannier90.f90	2014-05-28 16:43:07.000000002 +0200
+++ amd64/PP/src/pw2wannier90.f90	2014-08-13 14:18:33.000000002 +0200
@@ -880,8 +880,10 @@
   CALL mp_bcast(zaxis,ionode_id, world_comm)
   CALL mp_bcast(xaxis,ionode_id, world_comm)
   CALL mp_bcast(alpha_w,ionode_id, world_comm)
-  CALL mp_bcast(spin_eig,ionode_id, world_comm)
-  CALL mp_bcast(spin_qaxis,ionode_id, world_comm)
+  if(noncolin.and..not.old_spinor_proj) then
+      CALL mp_bcast(spin_eig,ionode_id, world_comm)
+      CALL mp_bcast(spin_qaxis,ionode_id, world_comm)
+  endif
   !
   WRITE(stdout,*)
   WRITE(stdout,*) 'Projections:'

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From giovanni.pizzi at epfl.ch  Thu Aug 14 11:20:21 2014
From: giovanni.pizzi at epfl.ch (Giovanni Pizzi)
Date: Thu, 14 Aug 2014 09:20:21 +0000
Subject: [Wannier] [Q-e-developers] Problem with bcasting unallocated
 arrays in pw2wannier (5.1)
In-Reply-To: <53EB5AED.4040600@epfl.ch>
References: <53EB597A.7050008@hpc2n.umu.se> <53EB5AED.4040600@epfl.ch>
Message-ID: <D3FB4DB0-936D-41CA-A680-C0728AA09828@epfl.ch>

Thank you.

Indeed, if you are experiencing the same problem, you can either apply the patch attached to the previous email, or use the most recent SVN version of Quantum ESPRESSO, where the problem had been solved  couple of weeks ago:
http://www.qe-forge.org/gf/project/q-e/scmsvn/?action=browse&path=%2Ftrunk%2Fespresso%2FPP%2Fsrc%2Fpw2wannier90.f90&r1=11096&r2=11097

Best,
Giovanni



On 13 Aug 2014, at 14:32, Nicola Marzari wrote:



Just fyi.

nicola


-------- Original Message --------
Subject: [Q-e-developers] Problem with bcasting unallocated arrays in pw2wannier (5.1)
Date: Wed, 13 Aug 2014 14:26:34 +0200
From: ?ke Sandgren <ake.sandgren at hpc2n.umu.se<mailto:ake.sandgren at hpc2n.umu.se>>
Reply-To: General discussion list for Quantum ESPRESSO developers <q-e-developers at qe-forge.org<mailto:q-e-developers at qe-forge.org>>
To: <q-e-developers at qe-forge.org<mailto:q-e-developers at qe-forge.org>>

Hi!

PP/src/pw2wannier90.f90 is broadcasting spin_eig and spin_qaxis even
when they are not allocated. This causes crashes with at least gcc 4.6 +
Impi 4.1.3, msglen = size(msg) in mp_bcast_iv gets set to 1 in some
cases. I'm assuming this is a compiler bug, but it's still better not to
bcast them in this case.

Patch attached.

--
Ake Sandgren, HPC2N, Umea University, S-90187 Umea, Sweden
Internet: ake at hpc2n.umu.se<mailto:ake at hpc2n.umu.se>   Phone: +46 90 7866134 Fax: +46 90-580 14
Mobile: +46 70 7716134 WWW: http://www.hpc2n.umu.se


--

----------------------------------------------------------------------
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL


<p10-dont-bcast-unallocated-arrays-pw2wannier.txt><Attached Message Part.txt>_______________________________________________
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From zikuiliu at gmail.com  Sun Aug 17 04:25:36 2014
From: zikuiliu at gmail.com (Zikui Liu)
Date: Sat, 16 Aug 2014 19:25:36 -0700
Subject: [Wannier] Wigner-Seitz Grid
Message-ID: <CAD6LwKE41S5Ooy=AbFNKjsjy_+DVAK+ts+ZExBQDfvNJJAHGyw@mail.gmail.com>

Dear All,

I have some quick question:

1. what is "wigner-seitz grid" in wannier90?

2. what is its physical importance?

3. what is its use in a seedname_hr.dat file?

Thank you.

ZK
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From jonathan.yates at materials.ox.ac.uk  Sun Aug 17 15:26:29 2014
From: jonathan.yates at materials.ox.ac.uk (Jonathan Yates)
Date: Sun, 17 Aug 2014 13:26:29 +0000
Subject: [Wannier] Wigner-Seitz Grid
In-Reply-To: <CAD6LwKE41S5Ooy=AbFNKjsjy_+DVAK+ts+ZExBQDfvNJJAHGyw@mail.gmail.com>
References: <CAD6LwKE41S5Ooy=AbFNKjsjy_+DVAK+ts+ZExBQDfvNJJAHGyw@mail.gmail.com>
Message-ID: <06219B4C-DE60-4000-83CE-E7593B554F60@materials.ox.ac.uk>


On 17 Aug 2014, at 03:25, Zikui Liu <zikuiliu at gmail.com> wrote:

> Dear All,
> 
> I have some quick question:
> 
> 1. what is "wigner-seitz grid" in wannier90?
> 
> 2. what is its physical importance? 
> 
> 3. what is its use in a seedname_hr.dat file?

I think you need to read up on some of the theoretical background regarding ?wannier interpolation? 
see section III.F of
 http://journals.aps.org/prb/abstract/10.1103/PhysRevB.65.035109
and
  http://journals.aps.org/prb/abstract/10.1103/PhysRevB.75.195121


Jonathan




-- 
Department of Materials, University of Oxford, Parks Road, Oxford, OX1 3PH, UK
tel: +44 (0)1865 612797                http://users.ox.ac.uk/~oums0549/



From marco.gibertini at epfl.ch  Tue Aug 19 08:47:16 2014
From: marco.gibertini at epfl.ch (Gibertini Marco)
Date: Tue, 19 Aug 2014 08:47:16 +0200
Subject: [Wannier] default value of  kubo_freq_max
Message-ID: <53F2F2F4.40107@epfl.ch>

Dear Wannier90 users and developers,

I realized that the default setting of kubo_freq_max does not guarantee 
that *kubo_freq_max > 0*.
This means that kubo_nfreq can be negative by default, with ensuing 
crashes of mpi when trying to broadcast kubo_freq_list at the beginning 
of postw90 calculations.

This is quite annoying because it affects all post-processing 
calculations (not just Kubo), i.e.
even when one is not interested in properly setting the Kubo frequency 
limits.
For instance I discovered this inconsistency by doing a DOS calculation 
where by default kubo_freq_max was negative and kubo_nfreq=-82:

Fatal error in PMPI_Bcast: Invalid count, error stack:
PMPI_Bcast(2011): MPI_Bcast(buf=0x100, count=-82, MPI_DOUBLE_COMPLEX, 
root=0, MPI_COMM_WORLD) failed
PMPI_Bcast(1903): Negative count, value is -82

I believe that a simple check that kubo_freq_max is positive would be 
sufficient to solve the problem (and use the current fallback otherwise, 
i.e. "the difference between the maximum and the minimum energy 
eigenvalue stored in seedname.eig, plus 0.6667").

Kind regards,
Marco Gibertini

-- 
****
Marco Gibertini
****************************************
Post-doctoral Research Scientist
Theory and Simulation of Materials (THEOS)
?cole Polytechnique F?d?rale de Lausanne

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From zikuiliu at gmail.com  Fri Aug 22 03:14:06 2014
From: zikuiliu at gmail.com (Zikui Liu)
Date: Thu, 21 Aug 2014 18:14:06 -0700
Subject: [Wannier] problem in tutorial example 17
Message-ID: <CAD6LwKHb4ZF_oZQQFXA+Yy_RjOnmfp0fR1xcPfwFwhmoBEMpqQ@mail.gmail.com>

Dear all,

I followed the tutorial of example 17 (Iron- Spin-orbit-coupled ...)
stepwise, and met some problem at step 4 of using the pw2wannier90
executable, i.e. no amn/mmn/spn files were created after running the
executable.Instead, I only found the following information:

     Program PW2WANNIER v.5.0.2 (svn rev. 9656) starts on 21Aug2014 at
20:12:12

     This program is part of the open-source Quantum ESPRESSO suite
     for quantum simulation of materials; please cite
         "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
          URL http://www.quantum-espresso.org",
     in publications or presentations arising from this work. More details
at
     http://www.quantum-espresso.org/quote.php

     Parallel version (MPI), running on     1 processors

  Reading nscf_save data

   Info: using nr1, nr2, nr3 values from input

   Info: using nr1s, nr2s, nr3s values from input

     IMPORTANT: XC functional enforced from input :
     Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
     EXX-fraction              =        0.00
     Any further DFT definition will be discarded
     Please, verify this is what you really want

     WARNING: atomic wfc #  5 for atom type 1 has zero norm

     G-vector sticks info
     --------------------
     sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
     Sum         797     797    303                14171    14171    3319


  Spin CASE ( non-collinear )

  Wannier mode is: standalone

  -----------------
  *** Reading nnkp
  -----------------

  Checking info from wannier.nnkp file

  - Real lattice is ok
  - Reciprocal lattice is ok
  - K-points are ok
 projections data-block missing

Thank you in advance for your help.

ZK
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From zikuiliu at gmail.com  Mon Aug 25 21:58:40 2014
From: zikuiliu at gmail.com (Zikui Liu)
Date: Mon, 25 Aug 2014 12:58:40 -0700
Subject: [Wannier] Wannier Digest, Vol 79, Issue 5
In-Reply-To: <mailman.1.1408701602.14198.wannier@quantum-espresso.org>
References: <mailman.1.1408701602.14198.wannier@quantum-espresso.org>
Message-ID: <CAD6LwKF=XVqYrQf3EGEOpmV9S33EDoryoy_AhMEaXRoYBCy-jQ@mail.gmail.com>

Has anyone found any problem in example 17 before? Thank you.


On Fri, Aug 22, 2014 at 3:00 AM, <wannier-request at quantum-espresso.org>
wrote:

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> Today's Topics:
>
>    1. problem in tutorial example 17 (Zikui Liu)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 21 Aug 2014 18:14:06 -0700
> From: Zikui Liu <zikuiliu at gmail.com>
> To: wannier at quantum-espresso.org
> Subject: [Wannier] problem in tutorial example 17
> Message-ID:
>         <
> CAD6LwKHb4ZF_oZQQFXA+Yy_RjOnmfp0fR1xcPfwFwhmoBEMpqQ at mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Dear all,
>
> I followed the tutorial of example 17 (Iron- Spin-orbit-coupled ...)
> stepwise, and met some problem at step 4 of using the pw2wannier90
> executable, i.e. no amn/mmn/spn files were created after running the
> executable.Instead, I only found the following information:
>
>      Program PW2WANNIER v.5.0.2 (svn rev. 9656) starts on 21Aug2014 at
> 20:12:12
>
>      This program is part of the open-source Quantum ESPRESSO suite
>      for quantum simulation of materials; please cite
>          "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
>           URL http://www.quantum-espresso.org",
>      in publications or presentations arising from this work. More details
> at
>      http://www.quantum-espresso.org/quote.php
>
>      Parallel version (MPI), running on     1 processors
>
>   Reading nscf_save data
>
>    Info: using nr1, nr2, nr3 values from input
>
>    Info: using nr1s, nr2s, nr3s values from input
>
>      IMPORTANT: XC functional enforced from input :
>      Exchange-correlation      =  SLA  PZ   NOGX NOGC ( 1 1 0 0 0)
>      EXX-fraction              =        0.00
>      Any further DFT definition will be discarded
>      Please, verify this is what you really want
>
>      WARNING: atomic wfc #  5 for atom type 1 has zero norm
>
>      G-vector sticks info
>      --------------------
>      sticks:   dense  smooth     PW     G-vecs:    dense   smooth      PW
>      Sum         797     797    303                14171    14171    3319
>
>
>   Spin CASE ( non-collinear )
>
>   Wannier mode is: standalone
>
>   -----------------
>   *** Reading nnkp
>   -----------------
>
>   Checking info from wannier.nnkp file
>
>   - Real lattice is ok
>   - Reciprocal lattice is ok
>   - K-points are ok
>  projections data-block missing
>
> Thank you in advance for your help.
>
> ZK
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>
> Subject: Digest Footer
>
> _______________________________________________
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From lexa.shu at gmail.com  Tue Aug 26 16:53:38 2014
From: lexa.shu at gmail.com (Alexandra Shuman)
Date: Tue, 26 Aug 2014 17:53:38 +0300
Subject: [Wannier] Interpretation of wannier90.up_hr.dat
Message-ID: <CAHn08haRcJSKxLWeN3SxYAa1K5EC=Lo=omhcaTzPtYYQdwLLKg@mail.gmail.com>

Dear all,

I understand that you one obtain tight binding parameters from wannier90 by
inspecting the elements of the Hamiltonian in the wannier basis. I am
getting positive and negative values for these elements.

Is there a physical interpretation for positive and negative values for the
hopping parameters?

Thanks,
Lexa
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