From himanshu at iopb.res.in Wed Apr 9 16:14:59 2014 From: himanshu at iopb.res.in (himanshu at iopb.res.in) Date: Wed, 9 Apr 2014 19:44:59 +0530 Subject: [Wannier] [Fwd: regarding wannier calculation] Message-ID: ---------------------------- Original Message ---------------------------- Subject: regarding wannier calculation From: himanshu at iopb.res.in Date: Wed, April 9, 2014 5:56 pm To: wannier-request at quantum-espresso.org -------------------------------------------------------------------------- respected wannier users, when i am execute pw2wannier90.x in parallel mode. it doest not work . after that i tried to run in serial format . I am getting following error in output file MP grid is 9 x 10 x 4 - Number of atoms is ( 8) - Number of wannier functions is ( 0) %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine setup_nnkp (1): something wrong with num_bands %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... although i provide num_bands= 100( exactly equal to nscf calculation) requesting for some useful suggestion to solve this problem thanks in advance Himanshu I.O.P From yanjiaxu at gmail.com Mon Apr 28 11:55:08 2014 From: yanjiaxu at gmail.com (jiaxu yan) Date: Mon, 28 Apr 2014 17:55:08 +0800 Subject: [Wannier] write out the matrix elements using pw2wannier90.f90 In-Reply-To: References: Message-ID: 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 -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Mon Apr 28 12:08:16 2014 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Mon, 28 Apr 2014 12:08:16 +0200 Subject: [Wannier] write out the matrix elements using pw2wannier90.f90 In-Reply-To: References: Message-ID: <535E2890.4040403@epfl.ch> 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 > > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://www.democritos.it/mailman/listinfo/wannier -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From yanjiaxu at gmail.com Mon Apr 28 16:39:41 2014 From: yanjiaxu at gmail.com (jiaxu yan) Date: Mon, 28 Apr 2014 22:39:41 +0800 Subject: [Wannier] write out the matrix elements using pw2wannier90.f90 Message-ID: Hi Giovanni Pizzi My version was 5.0.99. Now I adopt the SVN version and everything goes well. Thanks for your help. The obtained uHu file seems complex... Another question: How to get the k-space H(k) in Wannier functions basis instead of the real space Hamiltonian H(R) given in case _hr.dat? I have searched in the forum and found wannier_ham.x may be useful. Unfortunately, the available example (PP/examples/WannierHam_example) runs well, but my graphene case fails. *%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%* *Error in routine wannier_proj (1): wrong orthogonalization on k-point * *%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%*Anyone know about it? All related files are attached... Wayne, Yan Division of Physics and Applied Physics School of Physical and Mathematical Sciences Nanyang Technological University, Singapore yanjiaxu at gmail.com -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.scf Type: application/octet-stream Size: 802 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: graphene.nscf Type: application/octet-stream Size: 7645 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.in Type: application/octet-stream Size: 154 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wannier_hamilt.out Type: application/octet-stream Size: 1832 bytes Desc: not available URL: