[Wannier] write out the matrix elements using pw2wannier90.f90

[Giovanni Pizzi]

Dear Yan Wayne,
which version of Quantum ESPRESSO are you using?
If it is between 5.0.0 and 5.0.3, then copying the file as you did 
should work without problems.
If you are using the SVN version, the pw2wannier90.f90 provided in the 
most recent SVN version of Quantum ESPRESSO is already the most 
up-to-date version (we uploaded it a couple of weeks ago, so please 
update SVN to the most recentv version), so no need to copy any file.
If you are using other versions, please provide more details.

Best,
Giovanni Pizzi



On 04/28/2014 11:55 AM, jiaxu yan wrote:
>
> Dear all,
>
> In order to write out the matrix elements, I try to copy 
> pw2wannier90.f90 (located in wannier90-2.0.0/pwscf/v5.0/) to the 
> PP/src directory of the quantum-espresso distribution, replacing the 
> file of the same name that is already there and then compiling 
> pw2wannier90.x as normal. But many errors occur and anyone can give 
> some help?
>
> */pw2wannier90.f90(85): error #6580: Name in only-list does not 
> exist.[MPIME]/*
>
> */USE mp_global,ONLY : mp_startup, mpime, kunit/*
>
> */-------------------------------------^/*
>
> */pw2wannier90.f90(162): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(ios,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(167): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(outdir,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(168): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(tmp_dir,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(169): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(prefix,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(170): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(seedname,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(171): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(spin_component,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(172): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(wan_mode,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(173): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(wvfn_formatted,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(174): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(write_unk,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(175): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(write_amn,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(176): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(write_mmn,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(178): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(write_uhu,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(179): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(write_uIu,ionode_id) !ivo/*
>
> */-------^/*
>
> */pw2wannier90.f90(181): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(write_spn,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(182): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(reduce_unk,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(183): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(write_unkg,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(468): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(nnb,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(469): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(kpb,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(470): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(g_kpb,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(471): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(num_bands,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(472): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(n_wannier,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(473): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(center_w,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(474): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(l_w,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(475): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(mr_w,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(476): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(r_w,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(477): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(zaxis,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(478): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(xaxis,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(479): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(alpha_w,ionode_id)/*
>
> */-------^/*
>
> */pw2wannier90.f90(480): error #6285: There is no matching specific 
> subroutine for this generic subroutine call.[MP_BCAST]/*
>
> */CALL mp_bcast(exclude_bands,ionode_id)/*
>
> */-------^/*
>
> *//tmp/ifortVPTNf3.i90(565): catastrophic error: Too many errors, 
> exiting/*
>
> */compilation aborted for pw2wannier90.f90 (code 1)/*
>
> */make: *** [pw2wannier90.o] Error 1/*
>
> Wayne, Yan
>
> Division of Physics and Applied Physics
>
> School of Physical and Mathematical Sciences
>
> Nanyang Technological University, Singapore
>
>
>
>
> _______________________________________________
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> Wannier at quantum-espresso.org
> http://www.democritos.it/mailman/listinfo/wannier


-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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