From jss2142 at gmail.com Wed Jun 7 16:56:22 2017 From: jss2142 at gmail.com (Seonghoon Jang) Date: Wed, 7 Jun 2017 23:56:22 +0900 Subject: [Wannier] projection on user-defined hybrid orbitals In-Reply-To: References: Message-ID: Dear all, I would like to know whether I can project on a hybrid orbitals that is a linear combination of orbitals (not listed in "Table 3.1 angular functions... " in the user-guide). For example, I want to project on a hybrid orbital like; -sqrt(3/8) * fxz2 + sqrt(5/8) * fx(x2-3y2) (here, fxz2 is l=3,mr=2; fx(x2-3y2) is l=3,mr=6). There is no such a hybrid orbital in the list of Table 3.1, and it seems user-defined linear combination is not permitted as a parameter when I carefully read Chapter 3, the user-guide. If it needs some correction of source files, which src files do I have to work on? Sincerely, Seong-Hoon Jang ========================== Seong-Hoon Jang Research Student Motome Group, Department of Applied Physics, University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, JAPAN TEL?+81-70-2193-3176 ========================== -------------- next part -------------- An HTML attachment was scrubbed... URL: From dingfu.shao at gmail.com Wed Jun 7 22:25:37 2017 From: dingfu.shao at gmail.com (Dingfu Shao) Date: Wed, 7 Jun 2017 15:25:37 -0500 Subject: [Wannier] Symmetry-adapted Wannier functions with spin-orbit coupling Message-ID: Dear all, I am trying to get symmetry-adapted Wannier functions with spin-orbit coupling. However, when I try to get seedname.dmn from pw2wannier90.x, it said ?Error in routine compute_dmn (1): Non-collinear not implemented? So it seems we cannot get the symmetry-adapted Wannier functions with SOC in the current version. Without symmetry, some symmetry protected band degenerates will be gapped in the w90 derived band structure. Is there any solution of such problem? Thank you! Best, Ding-Fu *Ding-Fu Shao, Ph. D.* *Department of Physics and Astronomy, University of Nebraska-Lincoln* *Lincoln, NE **68588-0299* *Email: dingfu.shao at gmail.com * -------------- next part -------------- An HTML attachment was scrubbed... URL: From jss2142 at gmail.com Fri Jun 9 08:13:28 2017 From: jss2142 at gmail.com (Seonghoon Jang) Date: Fri, 9 Jun 2017 15:13:28 +0900 Subject: [Wannier] projection on user-defined hybrid orbitals In-Reply-To: References: Message-ID: Dear all, I found where I can replace orbital bases; pw2wannier90.f90 that creates an Amn file. I tried the orbitals that I wanted, and it worked. This solution is only for quantum espresso users, since pw2wannier90.x is not included in Wannier90 pkg but in QE pkg. Sorry for not having checked out the source and sending the previous question mail. But I would like to share this tip for those who got struck in the similar problems. Sincerely, Seong-Hoon Jang 2017/06/07 23:56 "Seonghoon Jang" : > Dear all, > > I would like to know whether I can project on a hybrid orbitals that is a > linear combination of orbitals (not listed in "Table 3.1 angular > functions... " in the user-guide). > > For example, I want to project on a hybrid orbital like; > > -sqrt(3/8) * fxz2 + sqrt(5/8) * fx(x2-3y2) > > (here, fxz2 is l=3,mr=2; fx(x2-3y2) is l=3,mr=6). > > There is no such a hybrid orbital in the list of Table 3.1, and it seems > user-defined linear combination is not permitted as a parameter when I > carefully read Chapter 3, the user-guide. > > If it needs some correction of source files, which src files do I have to > work on? > > Sincerely, > Seong-Hoon Jang > > > ========================== > Seong-Hoon Jang > Research Student > > Motome Group, > Department of Applied Physics, > University of Tokyo, Hongo 7-3-1, > Bunkyo-ku, Tokyo 113-8656, JAPAN > TEL?+81-70-2193-3176 > ========================== > -------------- next part -------------- An HTML attachment was scrubbed... URL: From jss2142 at gmail.com Sun Jun 11 11:09:14 2017 From: jss2142 at gmail.com (Seonghoon Jang) Date: Sun, 11 Jun 2017 18:09:14 +0900 Subject: [Wannier] Symmetry-adapted Wannierization aborts Message-ID: Dear all, When I performed "/wannier90-2.1.0/examples/example22/s_at_0.25", I was encountered by the error msg "Error in routine gather_grid (1): do not use in serial execution" (I attach he output file as below). Other examples without read_symmetry work fine, but it never works. Do you have any ideas what's going on? Maybe is it due to just poor configuration when installing? Program PW2WANNIER v.6.1 (svn rev. 13369) starts on 11Jun2017 at 17:57:13 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 Serial version Reading nscf_save data Reading data from directory: ./work/Cu.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Cu.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 241 223 85 2445 2229 531 Check: negative/imaginary core charge= -0.000250 0.000000 Spin CASE ( default = unpolarized ) Wannier mode is: standalone ----------------- *** Reading nnkp ----------------- Checking info from wannier.nnkp file - Real lattice is ok - Reciprocal lattice is ok - K-points are ok - Number of wannier functions is ok ( 6) - All guiding functions are given Projections: -0.250000 0.250000 0.250000 0 1 1 1.000000 0.000000 0.000000 0.000000 2 1 1 1.000000 0.000000 0.000000 0.000000 2 2 1 1.000000 0.000000 0.000000 0.000000 2 3 1 1.000000 0.000000 0.000000 0.000000 2 4 1 1.000000 0.000000 0.000000 0.000000 2 5 1 1.000000 Reading data about k-point neighbours All neighbours are found Opening pp-files ---------------- *** Compute DMN ---------------- Reading symmetry from file Cu.sym Input symmetry is different from crystal symmetry Number of symmetry operators = 24 1-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2-th symmetry operators is -1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 3-th symmetry operators is -1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 4-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 5-th symmetry operators is 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 6-th symmetry operators is 0.0000000 0.0000000 -1.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 7-th symmetry operators is 0.0000000 0.0000000 -1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 8-th symmetry operators is 0.0000000 0.0000000 1.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 9-th symmetry operators is 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 10-th symmetry operators is 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 11-th symmetry operators is 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 12-th symmetry operators is 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 13-th symmetry operators is 0.0000000 -1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 14-th symmetry operators is 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 15-th symmetry operators is 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 16-th symmetry operators is 0.0000000 -1.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 17-th symmetry operators is 0.0000000 0.0000000 -1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 18-th symmetry operators is 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 19-th symmetry operators is 0.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 20-th symmetry operators is 0.0000000 0.0000000 -1.0000000 0.0000000 -1.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 21-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 22-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 23-th symmetry operators is -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 24-th symmetry operators is -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -1.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 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 .. Sincerely, Seong-Hoon Jang ========================== Seong-Hoon Jang Research Student Motome Group, Department of Applied Physics, University of Tokyo, Hongo 7-3-1, Bunkyo-ku, Tokyo 113-8656, JAPAN TEL?+81-70-2193-3176 ========================== From a3almuta at uwaterloo.ca Mon Jun 12 00:22:27 2017 From: a3almuta at uwaterloo.ca (a3almuta at uwaterloo.ca) Date: Sun, 11 Jun 2017 18:22:27 -0400 Subject: [Wannier] Symmetry-adapted Wannierization aborts In-Reply-To: References: Message-ID: <20170611182227.17991ahd6molwalf@www.nexusmail.uwaterloo.ca> Hello S. Jang, I have faced similar issue before. I fixed it by changing the lines 1704 to 1710 from the pw2wannier90 from: ----- ! gather among all the CPUs CALL gather_grid(dffts, psic, temppsic_all) ! apply rotation !psic_all(1:nxxs) = temppsic_all(rir(1:nxxs,isym)) psic_all(rir(1:nxxs,isym)) = temppsic_all(1:nxxs) ! scatter back a piece to each CPU CALL scatter_grid(dffts, psic_all, pic) ----- to ----- ! gather among all the CPUs !CALL gather_grid(dffts, psic, temppsic_all) ! apply rotation !psic_all(1:nxxs) = temppsic_all(rir(1:nxxs,isym)) !psic_all(rir(1:nxxs,isym)) = temppsic_all(1:nxxs) psic(rir(1:nxxs,isym)) = psic(1:nxxs) ! scatter back a piece to each CPU !CALL scatter_grid(dffts, psic_all, pic) ---- However, since I didn't need symmetry adapted model in my work I didn't check if it is the correct way to fix it. So I can't guarantee it is the correct fix for it. Best wishes, AbdulAziz AlMutairi Research assistant The department of Electrical and Computer Engineering University of Waterloo Quoting Seonghoon Jang : > Dear all, > > When I performed "/wannier90-2.1.0/examples/example22/s_at_0.25", I > was encountered by the error msg "Error in routine gather_grid (1): do > not use in serial execution" (I attach he output file as below). > Other examples without read_symmetry work fine, but it never works. > Do you have any ideas what's going on? Maybe is it due to just poor > configuration when installing? > > > Program PW2WANNIER v.6.1 (svn rev. 13369) starts on 11Jun2017 > at 17:57:13 > > 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 > > Serial version > > Reading nscf_save data > > Reading data from directory: > ./work/Cu.save > > Info: using nr1, nr2, nr3 values from input > > Info: using nr1, nr2, nr3 values from input > > IMPORTANT: XC functional enforced from input : > Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) > Any further DFT definition will be discarded > Please, verify this is what you really want > > file Cu.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S > 3D renormalized > > G-vector sticks info > -------------------- > sticks: dense smooth PW G-vecs: dense smooth PW > Sum 241 223 85 2445 2229 531 > > > Check: negative/imaginary core charge= -0.000250 0.000000 > > Spin CASE ( default = unpolarized ) > > Wannier mode is: standalone > > ----------------- > *** Reading nnkp > ----------------- > > Checking info from wannier.nnkp file > > - Real lattice is ok > - Reciprocal lattice is ok > - K-points are ok > - Number of wannier functions is ok ( 6) > - All guiding functions are given > > Projections: > -0.250000 0.250000 0.250000 0 1 1 1.000000 > 0.000000 0.000000 0.000000 2 1 1 1.000000 > 0.000000 0.000000 0.000000 2 2 1 1.000000 > 0.000000 0.000000 0.000000 2 3 1 1.000000 > 0.000000 0.000000 0.000000 2 4 1 1.000000 > 0.000000 0.000000 0.000000 2 5 1 1.000000 > > Reading data about k-point neighbours > > All neighbours are found > > Opening pp-files > > > ---------------- > *** Compute DMN > ---------------- > > Reading symmetry from file Cu.sym > > Input symmetry is different from crystal symmetry > > Number of symmetry operators = 24 > 1-th symmetry operators is > 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 0.0000000 0.0000000 0.0000000 > 2-th symmetry operators is > -1.0000000 0.0000000 0.0000000 > 0.0000000 -1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 0.0000000 0.0000000 0.0000000 > 3-th symmetry operators is > -1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 -1.0000000 > 0.0000000 0.0000000 0.0000000 > 4-th symmetry operators is > 1.0000000 0.0000000 0.0000000 > 0.0000000 -1.0000000 0.0000000 > 0.0000000 0.0000000 -1.0000000 > 0.0000000 0.0000000 0.0000000 > 5-th symmetry operators is > 0.0000000 0.0000000 1.0000000 > 1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 6-th symmetry operators is > 0.0000000 0.0000000 -1.0000000 > -1.0000000 0.0000000 0.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 7-th symmetry operators is > 0.0000000 0.0000000 -1.0000000 > 1.0000000 0.0000000 0.0000000 > 0.0000000 -1.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 8-th symmetry operators is > 0.0000000 0.0000000 1.0000000 > -1.0000000 0.0000000 0.0000000 > 0.0000000 -1.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 9-th symmetry operators is > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 10-th symmetry operators is > 0.0000000 -1.0000000 0.0000000 > 0.0000000 0.0000000 -1.0000000 > 1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 11-th symmetry operators is > 0.0000000 -1.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > -1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 12-th symmetry operators is > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 -1.0000000 > -1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 13-th symmetry operators is > 0.0000000 -1.0000000 0.0000000 > -1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 0.0000000 0.0000000 0.0000000 > 14-th symmetry operators is > 0.0000000 1.0000000 0.0000000 > 1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 0.0000000 0.0000000 0.0000000 > 15-th symmetry operators is > 0.0000000 1.0000000 0.0000000 > -1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 -1.0000000 > 0.0000000 0.0000000 0.0000000 > 16-th symmetry operators is > 0.0000000 -1.0000000 0.0000000 > 1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 -1.0000000 > 0.0000000 0.0000000 0.0000000 > 17-th symmetry operators is > 0.0000000 0.0000000 -1.0000000 > 0.0000000 1.0000000 0.0000000 > -1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 18-th symmetry operators is > 0.0000000 0.0000000 1.0000000 > 0.0000000 1.0000000 0.0000000 > 1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 19-th symmetry operators is > 0.0000000 0.0000000 1.0000000 > 0.0000000 -1.0000000 0.0000000 > -1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 20-th symmetry operators is > 0.0000000 0.0000000 -1.0000000 > 0.0000000 -1.0000000 0.0000000 > 1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 21-th symmetry operators is > 1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 -1.0000000 > 0.0000000 -1.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 22-th symmetry operators is > 1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 23-th symmetry operators is > -1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 1.0000000 > 0.0000000 -1.0000000 0.0000000 > 0.0000000 0.0000000 0.0000000 > 24-th symmetry operators is > -1.0000000 0.0000000 0.0000000 > 0.0000000 0.0000000 -1.0000000 > 0.0000000 1.0000000 0.0000000 > 0.0000000 0.0000000 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 .. > > > > > > Sincerely, > Seong-Hoon Jang > > ========================== > Seong-Hoon Jang > Research Student > > Motome Group, > Department of Applied Physics, > University of Tokyo, Hongo 7-3-1, > Bunkyo-ku, Tokyo 113-8656, JAPAN > TEL?+81-70-2193-3176 > ========================== > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > From jss2142 at gmail.com Mon Jun 12 14:39:19 2017 From: jss2142 at gmail.com (Seonghoon Jang) Date: Mon, 12 Jun 2017 21:39:19 +0900 Subject: [Wannier] Symmetry-adapted Wannierization aborts In-Reply-To: <20170611182227.17991ahd6molwalf@www.nexusmail.uwaterloo.ca> References: <20170611182227.17991ahd6molwalf@www.nexusmail.uwaterloo.ca> Message-ID: Dear all, Thanks to help from Dr. AlMutairi and Dr. Paulatto, the example was performed clearly with the revised pw2wannier90.f90. There's no problem now. But now I got stuck with the new error msg in the symmetry-adapted pw2wannier90 calculation for my own project. I am currently working on double perovskite where Ce's form like FCC. When I perform pw2wannier90.x, it shows like forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source pw2wannier90.x 00000000009A9A4D Unknown Unknown Unknown pw2wannier90.x 00000000009A78E7 Unknown Unknown Unknown pw2wannier90.x 0000000000949FE4 Unknown Unknown Unknown pw2wannier90.x 0000000000949DF6 Unknown Unknown Unknown pw2wannier90.x 00000000008D2AF6 Unknown Unknown Unknown pw2wannier90.x 00000000008D9B00 Unknown Unknown Unknown Unknown 00002AAAAE20E850 Unknown Unknown Unknown pw2wannier90.x 0000000000412CF3 compute_dmn_ 1718 pw2wannier90.f90 pw2wannier90.x 0000000000406E1D MAIN__ 270 pw2wannier90.f90 pw2wannier90.x 000000000040654E Unknown Unknown Unknown libc.so.6 00002AAAAE43AC36 Unknown Unknown Unknown pw2wannier90.x 00000000004063E9 Unknown Unknown Unknown Is it just due to poor selection of symmetry operator? Here I put wannier90 input, symmetry input, pw2wannier90 input, & pw2wannier90 output. [wannier90 input] num_bands = 100 num_wann = 100 exclude_bands : 1-28,129-280 wannier_plot_list : 1-7,22-28,29-31,35-37,38-40,41-43 dis_win_min = -20 dis_win_max = 20 dis_froz_min = -20 dis_froz_max = 20 begin projections Ce:l=3,mr=1,2,3,4,5,6,7 O:px,py,pz end projections use_ws_distance = .true. site_symmetry = .true. write_hr = .true. bands_plot = .true. wannier_plot = .true. begin kpoint_path G 0.00000 0.00000 0.00000 X 0.00000 1.00000 0.00000 X 0.00000 1.00000 0.00000 W 0.50000 1.00000 0.00000 W 0.50000 1.00000 0.00000 L 0.50000 0.50000 0.50000 L 0.50000 0.50000 0.50000 G 0.00000 0.00000 0.00000 end kpoint_path begin unit_cell_cart ang 9.000000000 0.000000000 0.000000000 0.000000000 9.000000000 0.000000000 0.000000000 0.000000000 9.000000000 end unit_cell_cart begin atoms_frac Ba 0.250000000 0.250000000 0.250000000 Ba 0.250000000 0.250000000 0.750000000 Ba 0.250000000 0.750000000 0.250000000 Ba 0.250000000 0.750000000 0.750000000 Ba 0.750000000 0.250000000 0.250000000 Ba 0.750000000 0.250000000 0.750000000 Ba 0.750000000 0.750000000 0.250000000 Ba 0.750000000 0.750000000 0.750000000 Ce 0.000000000 0.000000000 0.000000000 Ce 0.000000000 0.500000000 0.500000000 Ce 0.500000000 0.000000000 0.500000000 Ce 0.500000000 0.500000000 0.000000000 Sb 0.000000000 0.000000000 0.500000000 Sb 0.000000000 0.500000000 0.000000000 Sb 0.500000000 0.000000000 0.000000000 Sb 0.500000000 0.500000000 0.500000000 O 0.000000000 0.250000000 0.000000000 O 0.000000000 0.750000000 0.000000000 O 0.250000000 0.000000000 0.000000000 O 0.250000000 0.500000000 0.000000000 O 0.500000000 0.250000000 0.000000000 O 0.500000000 0.750000000 0.000000000 O 0.750000000 0.000000000 0.000000000 O 0.750000000 0.500000000 0.000000000 O 0.000000000 0.000000000 0.250000000 O 0.000000000 0.500000000 0.250000000 O 0.500000000 0.000000000 0.250000000 O 0.500000000 0.500000000 0.250000000 O 0.000000000 0.250000000 0.500000000 O 0.000000000 0.750000000 0.500000000 O 0.250000000 0.000000000 0.500000000 O 0.250000000 0.500000000 0.500000000 O 0.500000000 0.250000000 0.500000000 O 0.500000000 0.750000000 0.500000000 O 0.750000000 0.000000000 0.500000000 O 0.750000000 0.500000000 0.500000000 O 0.000000000 0.000000000 0.750000000 O 0.000000000 0.500000000 0.750000000 O 0.500000000 0.000000000 0.750000000 O 0.500000000 0.500000000 0.750000000 end atoms_frac mp_grid = 4 4 4 begin kpoints 0.000000000 0.000000000 0.000000000 0.015625000 0.000000000 0.000000000 0.250000000 0.015625000 0.000000000 0.000000000 0.500000000 0.015625000 0.000000000 0.000000000 0.750000000 0.015625000 0.000000000 0.250000000 0.000000000 0.015625000 0.000000000 0.250000000 0.250000000 0.015625000 0.000000000 0.250000000 0.500000000 0.015625000 0.000000000 0.250000000 0.750000000 0.015625000 0.000000000 0.500000000 0.000000000 0.015625000 0.000000000 0.500000000 0.250000000 0.015625000 0.000000000 0.500000000 0.500000000 0.015625000 0.000000000 0.500000000 0.750000000 0.015625000 0.000000000 0.750000000 0.000000000 0.015625000 0.000000000 0.750000000 0.250000000 0.015625000 0.000000000 0.750000000 0.500000000 0.015625000 0.000000000 0.750000000 0.750000000 0.015625000 0.250000000 0.000000000 0.000000000 0.015625000 0.250000000 0.000000000 0.250000000 0.015625000 0.250000000 0.000000000 0.500000000 0.015625000 0.250000000 0.000000000 0.750000000 0.015625000 0.250000000 0.250000000 0.000000000 0.015625000 0.250000000 0.250000000 0.250000000 0.015625000 0.250000000 0.250000000 0.500000000 0.015625000 0.250000000 0.250000000 0.750000000 0.015625000 0.250000000 0.500000000 0.000000000 0.015625000 0.250000000 0.500000000 0.250000000 0.015625000 0.250000000 0.500000000 0.500000000 0.015625000 0.250000000 0.500000000 0.750000000 0.015625000 0.250000000 0.750000000 0.000000000 0.015625000 0.250000000 0.750000000 0.250000000 0.015625000 0.250000000 0.750000000 0.500000000 0.015625000 0.250000000 0.750000000 0.750000000 0.015625000 0.500000000 0.000000000 0.000000000 0.015625000 0.500000000 0.000000000 0.250000000 0.015625000 0.500000000 0.000000000 0.500000000 0.015625000 0.500000000 0.000000000 0.750000000 0.015625000 0.500000000 0.250000000 0.000000000 0.015625000 0.500000000 0.250000000 0.250000000 0.015625000 0.500000000 0.250000000 0.500000000 0.015625000 0.500000000 0.250000000 0.750000000 0.015625000 0.500000000 0.500000000 0.000000000 0.015625000 0.500000000 0.500000000 0.250000000 0.015625000 0.500000000 0.500000000 0.500000000 0.015625000 0.500000000 0.500000000 0.750000000 0.015625000 0.500000000 0.750000000 0.000000000 0.015625000 0.500000000 0.750000000 0.250000000 0.015625000 0.500000000 0.750000000 0.500000000 0.015625000 0.500000000 0.750000000 0.750000000 0.015625000 0.750000000 0.000000000 0.000000000 0.015625000 0.750000000 0.000000000 0.250000000 0.015625000 0.750000000 0.000000000 0.500000000 0.015625000 0.750000000 0.000000000 0.750000000 0.015625000 0.750000000 0.250000000 0.000000000 0.015625000 0.750000000 0.250000000 0.250000000 0.015625000 0.750000000 0.250000000 0.500000000 0.015625000 0.750000000 0.250000000 0.750000000 0.015625000 0.750000000 0.500000000 0.000000000 0.015625000 0.750000000 0.500000000 0.250000000 0.015625000 0.750000000 0.500000000 0.500000000 0.015625000 0.750000000 0.500000000 0.750000000 0.015625000 0.750000000 0.750000000 0.000000000 0.015625000 0.750000000 0.750000000 0.250000000 0.015625000 0.750000000 0.750000000 0.500000000 0.015625000 0.750000000 0.750000000 0.750000000 0.015625000 end kpoints [symmetry input] 4 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.5000000000000000E+00 0.500000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.5000000000000000E+00 0.000000000000000E+00 0.500000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 0.000000000000000E+00 1.000000000000000E+00 0.0000000000000000E+00 0.500000000000000E+00 0.500000000000000E+00 [pw2wannier90 input] &inputpp outdir = './output/' prefix = 'bcso_fm-3m_ggau0' seedname = 'bcso_fm-3m_ggau0' spin_component = 'none' write_mmn = .true. write_amn = .true. write_unk = .true. write_dmn = .true. read_sym = .true. / [p2wannier90 output] Program PW2WANNIER v.6.1 (svn rev. 13369) starts on 12Jun2017 at 20:40:14 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 Serial version Reading nscf_save data Reading data from directory: ./output/bcso_fm-3m_ggau0.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Ba.pbe-mt_fhi.UPF: wavefunction(s) 6p 5d 4f renormalized file Ce.pbe-mt_fhi.UPF: wavefunction(s) 6p renormalized file Sb.pbe-mt_fhi.UPF: wavefunction(s) 5d 4f renormalized file O.pbe-mt_fhi.UPF: wavefunction(s) 4f renormalized G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 18441 7385 2053 1880009 475489 69599 Spin CASE ( default = unpolarized ) Wannier mode is: standalone ----------------- *** Reading nnkp ----------------- Checking info from wannier.nnkp file - Real lattice is ok - Reciprocal lattice is ok - K-points are ok - Number of wannier functions is ok (100) - All guiding functions are given Projections: 0.000000 0.000000 0.000000 3 1 1 1.000000 0.000000 0.000000 0.000000 3 2 1 1.000000 0.000000 0.000000 0.000000 3 3 1 1.000000 0.000000 0.000000 0.000000 3 4 1 1.000000 0.000000 0.000000 0.000000 3 5 1 1.000000 0.000000 0.000000 0.000000 3 6 1 1.000000 0.000000 0.000000 0.000000 3 7 1 1.000000 0.000000 0.500000 0.500000 3 1 1 1.000000 0.000000 0.500000 0.500000 3 2 1 1.000000 0.000000 0.500000 0.500000 3 3 1 1.000000 0.000000 0.500000 0.500000 3 4 1 1.000000 0.000000 0.500000 0.500000 3 5 1 1.000000 0.000000 0.500000 0.500000 3 6 1 1.000000 0.000000 0.500000 0.500000 3 7 1 1.000000 0.500000 0.000000 0.500000 3 1 1 1.000000 0.500000 0.000000 0.500000 3 2 1 1.000000 0.500000 0.000000 0.500000 3 3 1 1.000000 0.500000 0.000000 0.500000 3 4 1 1.000000 0.500000 0.000000 0.500000 3 5 1 1.000000 0.500000 0.000000 0.500000 3 6 1 1.000000 0.500000 0.000000 0.500000 3 7 1 1.000000 0.500000 0.500000 0.000000 3 1 1 1.000000 0.500000 0.500000 0.000000 3 2 1 1.000000 0.500000 0.500000 0.000000 3 3 1 1.000000 0.500000 0.500000 0.000000 3 4 1 1.000000 0.500000 0.500000 0.000000 3 5 1 1.000000 0.500000 0.500000 0.000000 3 6 1 1.000000 0.500000 0.500000 0.000000 3 7 1 1.000000 0.000000 0.250000 0.000000 1 1 1 1.000000 0.000000 0.250000 0.000000 1 2 1 1.000000 0.000000 0.250000 0.000000 1 3 1 1.000000 0.000000 0.750000 0.000000 1 1 1 1.000000 0.000000 0.750000 0.000000 1 2 1 1.000000 0.000000 0.750000 0.000000 1 3 1 1.000000 0.250000 0.000000 0.000000 1 1 1 1.000000 0.250000 0.000000 0.000000 1 2 1 1.000000 0.250000 0.000000 0.000000 1 3 1 1.000000 0.250000 0.500000 0.000000 1 1 1 1.000000 0.250000 0.500000 0.000000 1 2 1 1.000000 0.250000 0.500000 0.000000 1 3 1 1.000000 0.500000 0.250000 0.000000 1 1 1 1.000000 0.500000 0.250000 0.000000 1 2 1 1.000000 0.500000 0.250000 0.000000 1 3 1 1.000000 0.500000 0.750000 0.000000 1 1 1 1.000000 0.500000 0.750000 0.000000 1 2 1 1.000000 0.500000 0.750000 0.000000 1 3 1 1.000000 0.750000 0.000000 0.000000 1 1 1 1.000000 0.750000 0.000000 0.000000 1 2 1 1.000000 0.750000 0.000000 0.000000 1 3 1 1.000000 0.750000 0.500000 0.000000 1 1 1 1.000000 0.750000 0.500000 0.000000 1 2 1 1.000000 0.750000 0.500000 0.000000 1 3 1 1.000000 0.000000 0.000000 0.250000 1 1 1 1.000000 0.000000 0.000000 0.250000 1 2 1 1.000000 0.000000 0.000000 0.250000 1 3 1 1.000000 0.000000 0.500000 0.250000 1 1 1 1.000000 0.000000 0.500000 0.250000 1 2 1 1.000000 0.000000 0.500000 0.250000 1 3 1 1.000000 0.500000 0.000000 0.250000 1 1 1 1.000000 0.500000 0.000000 0.250000 1 2 1 1.000000 0.500000 0.000000 0.250000 1 3 1 1.000000 0.500000 0.500000 0.250000 1 1 1 1.000000 0.500000 0.500000 0.250000 1 2 1 1.000000 0.500000 0.500000 0.250000 1 3 1 1.000000 0.000000 0.250000 0.500000 1 1 1 1.000000 0.000000 0.250000 0.500000 1 2 1 1.000000 0.000000 0.250000 0.500000 1 3 1 1.000000 0.000000 0.750000 0.500000 1 1 1 1.000000 0.000000 0.750000 0.500000 1 2 1 1.000000 0.000000 0.750000 0.500000 1 3 1 1.000000 0.250000 0.000000 0.500000 1 1 1 1.000000 0.250000 0.000000 0.500000 1 2 1 1.000000 0.250000 0.000000 0.500000 1 3 1 1.000000 0.250000 0.500000 0.500000 1 1 1 1.000000 0.250000 0.500000 0.500000 1 2 1 1.000000 0.250000 0.500000 0.500000 1 3 1 1.000000 0.500000 0.250000 0.500000 1 1 1 1.000000 0.500000 0.250000 0.500000 1 2 1 1.000000 0.500000 0.250000 0.500000 1 3 1 1.000000 0.500000 0.750000 0.500000 1 1 1 1.000000 0.500000 0.750000 0.500000 1 2 1 1.000000 0.500000 0.750000 0.500000 1 3 1 1.000000 0.750000 0.000000 0.500000 1 1 1 1.000000 0.750000 0.000000 0.500000 1 2 1 1.000000 0.750000 0.000000 0.500000 1 3 1 1.000000 0.750000 0.500000 0.500000 1 1 1 1.000000 0.750000 0.500000 0.500000 1 2 1 1.000000 0.750000 0.500000 0.500000 1 3 1 1.000000 0.000000 0.000000 0.750000 1 1 1 1.000000 0.000000 0.000000 0.750000 1 2 1 1.000000 0.000000 0.000000 0.750000 1 3 1 1.000000 0.000000 0.500000 0.750000 1 1 1 1.000000 0.000000 0.500000 0.750000 1 2 1 1.000000 0.000000 0.500000 0.750000 1 3 1 1.000000 0.500000 0.000000 0.750000 1 1 1 1.000000 0.500000 0.000000 0.750000 1 2 1 1.000000 0.500000 0.000000 0.750000 1 3 1 1.000000 0.500000 0.500000 0.750000 1 1 1 1.000000 0.500000 0.500000 0.750000 1 2 1 1.000000 0.500000 0.500000 0.750000 1 3 1 1.000000 Reading data about k-point neighbours All neighbours are found Opening pp-files ---------------- *** Compute DMN ---------------- Reading symmetry from file bcso_fm-3m_ggau0.sym Number of symmetry operators = 4 1-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 2-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 0.5000000 0.0000000 3-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.5000000 0.0000000 0.5000000 4-th symmetry operators is 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.5000000 0.5000000 DMN(d_matrix_wann): nir = 64 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 DMN(d_matrix_wann) calculated DMN(d_matrix_band): nir = 64 1 Sincerely, Seong-Hoon Jang On Mon, Jun 12, 2017 at 7:22 AM, wrote: > Hello S. Jang, > > I have faced similar issue before. I fixed it by changing the lines 1704 to > 1710 from the pw2wannier90 from: > > > ----- > > ! gather among all the CPUs > CALL gather_grid(dffts, psic, temppsic_all) > ! apply rotation > !psic_all(1:nxxs) = temppsic_all(rir(1:nxxs,isym)) > psic_all(rir(1:nxxs,isym)) = temppsic_all(1:nxxs) > ! scatter back a piece to each CPU > CALL scatter_grid(dffts, psic_all, pic) > > ----- > to > > ----- > > ! gather among all the CPUs > !CALL gather_grid(dffts, psic, temppsic_all) > ! apply rotation > !psic_all(1:nxxs) = temppsic_all(rir(1:nxxs,isym)) > !psic_all(rir(1:nxxs,isym)) = temppsic_all(1:nxxs) > psic(rir(1:nxxs,isym)) = psic(1:nxxs) > ! scatter back a piece to each CPU > !CALL scatter_grid(dffts, psic_all, pic) > > > ---- > > However, since I didn't need symmetry adapted model in my work I didn't > check if it is the correct way to fix it. So I can't guarantee it is the > correct fix for it. > > Best wishes, > > AbdulAziz AlMutairi > Research assistant > The department of Electrical and Computer Engineering > University of Waterloo > > > > Quoting Seonghoon Jang : > >> Dear all, >> >> When I performed "/wannier90-2.1.0/examples/example22/s_at_0.25", I >> was encountered by the error msg "Error in routine gather_grid (1): do >> not use in serial execution" (I attach he output file as below). >> Other examples without read_symmetry work fine, but it never works. >> Do you have any ideas what's going on? Maybe is it due to just poor >> configuration when installing? >> >> >> Program PW2WANNIER v.6.1 (svn rev. 13369) starts on 11Jun2017 at >> 17:57:13 >> >> 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 >> >> Serial version >> >> Reading nscf_save data >> >> Reading data from directory: >> ./work/Cu.save >> >> Info: using nr1, nr2, nr3 values from input >> >> Info: using nr1, nr2, nr3 values from input >> >> IMPORTANT: XC functional enforced from input : >> Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0 0) >> Any further DFT definition will be discarded >> Please, verify this is what you really want >> >> file Cu.pbe-dn-kjpaw_psl.0.2.UPF: wavefunction(s) 4S >> 3D renormalized >> >> G-vector sticks info >> -------------------- >> sticks: dense smooth PW G-vecs: dense smooth PW >> Sum 241 223 85 2445 2229 531 >> >> >> Check: negative/imaginary core charge= -0.000250 0.000000 >> >> Spin CASE ( default = unpolarized ) >> >> Wannier mode is: standalone >> >> ----------------- >> *** Reading nnkp >> ----------------- >> >> Checking info from wannier.nnkp file >> >> - Real lattice is ok >> - Reciprocal lattice is ok >> - K-points are ok >> - Number of wannier functions is ok ( 6) >> - All guiding functions are given >> >> Projections: >> -0.250000 0.250000 0.250000 0 1 1 1.000000 >> 0.000000 0.000000 0.000000 2 1 1 1.000000 >> 0.000000 0.000000 0.000000 2 2 1 1.000000 >> 0.000000 0.000000 0.000000 2 3 1 1.000000 >> 0.000000 0.000000 0.000000 2 4 1 1.000000 >> 0.000000 0.000000 0.000000 2 5 1 1.000000 >> >> Reading data about k-point neighbours >> >> All neighbours are found >> >> Opening pp-files >> >> >> ---------------- >> *** Compute DMN >> ---------------- >> >> Reading symmetry from file Cu.sym >> >> Input symmetry is different from crystal symmetry >> >> Number of symmetry operators = 24 >> 1-th symmetry operators is >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 0.0000000 0.0000000 0.0000000 >> 2-th symmetry operators is >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 -1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 0.0000000 0.0000000 0.0000000 >> 3-th symmetry operators is >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 -1.0000000 >> 0.0000000 0.0000000 0.0000000 >> 4-th symmetry operators is >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 -1.0000000 0.0000000 >> 0.0000000 0.0000000 -1.0000000 >> 0.0000000 0.0000000 0.0000000 >> 5-th symmetry operators is >> 0.0000000 0.0000000 1.0000000 >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 6-th symmetry operators is >> 0.0000000 0.0000000 -1.0000000 >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 7-th symmetry operators is >> 0.0000000 0.0000000 -1.0000000 >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 -1.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 8-th symmetry operators is >> 0.0000000 0.0000000 1.0000000 >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 -1.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 9-th symmetry operators is >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 10-th symmetry operators is >> 0.0000000 -1.0000000 0.0000000 >> 0.0000000 0.0000000 -1.0000000 >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 11-th symmetry operators is >> 0.0000000 -1.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 12-th symmetry operators is >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 -1.0000000 >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 13-th symmetry operators is >> 0.0000000 -1.0000000 0.0000000 >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 0.0000000 0.0000000 0.0000000 >> 14-th symmetry operators is >> 0.0000000 1.0000000 0.0000000 >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 0.0000000 0.0000000 0.0000000 >> 15-th symmetry operators is >> 0.0000000 1.0000000 0.0000000 >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 -1.0000000 >> 0.0000000 0.0000000 0.0000000 >> 16-th symmetry operators is >> 0.0000000 -1.0000000 0.0000000 >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 -1.0000000 >> 0.0000000 0.0000000 0.0000000 >> 17-th symmetry operators is >> 0.0000000 0.0000000 -1.0000000 >> 0.0000000 1.0000000 0.0000000 >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 18-th symmetry operators is >> 0.0000000 0.0000000 1.0000000 >> 0.0000000 1.0000000 0.0000000 >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 19-th symmetry operators is >> 0.0000000 0.0000000 1.0000000 >> 0.0000000 -1.0000000 0.0000000 >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 20-th symmetry operators is >> 0.0000000 0.0000000 -1.0000000 >> 0.0000000 -1.0000000 0.0000000 >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 21-th symmetry operators is >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 -1.0000000 >> 0.0000000 -1.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 22-th symmetry operators is >> 1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 23-th symmetry operators is >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 1.0000000 >> 0.0000000 -1.0000000 0.0000000 >> 0.0000000 0.0000000 0.0000000 >> 24-th symmetry operators is >> -1.0000000 0.0000000 0.0000000 >> 0.0000000 0.0000000 -1.0000000 >> 0.0000000 1.0000000 0.0000000 >> 0.0000000 0.0000000 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 .. >> >> >> >> >> >> Sincerely, >> Seong-Hoon Jang >> >> ========================== >> Seong-Hoon Jang >> Research Student >> >> Motome Group, >> Department of Applied Physics, >> University of Tokyo, Hongo 7-3-1, >> Bunkyo-ku, Tokyo 113-8656, JAPAN >> TEL?+81-70-2193-3176 >> ========================== >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier >> > > > > From giovanni.pizzi at epfl.ch Thu Jun 15 18:24:26 2017 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 15 Jun 2017 16:24:26 +0000 Subject: [Wannier] confusion on conductivity tensor calculation In-Reply-To: References: Message-ID: Dear Jun, You are working in the range of temperatures 2-10 K. Is this expected? Such low temperatures are very hard to work with in the code, because of numerical and convergence issues. If you work at higher temperature, is the result better? Also, remember that by changing the strain you will change the energy position of the bands (as basically all materials have non-zero deformation potentials) and therefore you cannot really compare values at the same exact chemical potential mu. E.g. it is possible that when you get close to zero, it is because at that strain there?s no band close to the chemical potential (and since you are at low T, you need bands really close). Changing strain, bands enter in the region. I suggest that you start by T>50K (and without boltz_tdf_smr_fixed_en_width) and you compare the whole plots in a chemical potential range, and once you understand the behaviour you go down in temperature, potentially putting back some smearing in the TDF, to check also if you are converged enough. Note however that the TDF smearing while probably needed at low T, might introduce some errors in the final results. Hope this helps, 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 31 May 2017, at 18:42, Jun Liu > wrote: Dear wannier users, I would like to ask whether the following input for conductivity tensor calculation looks ok. num_bands = 128 ! set to NBANDS by VASP num_wann = 88 begin projections Mo:d ! 20 Te:p ! 24 end projections ###########BoltzWann ############ boltzwann = true kmesh = 400 400 400 boltz_relax_time = 0.001 boltz_mu_min = 7.95123782 #ef-def boltz_mu_max = 8.35123782 boltz_mu_step = 0.04 boltz_temp_min = 2 boltz_temp_max = 10 boltz_temp_step = 2 boltz_tdf_energy_step=0.01 boltz_tdf_smr_fixed_en_width = 0.01 boltz_tdf_smr_type = gauss boltz_calc_also_dos = true boltz_dos_energy_min = 5.0 boltz_dos_energy_max = 15.0 boltz_dos_energy_step = 0.01 ################################# write_hr = .true. # Bandstructure restart = plot bands_plot = true begin kpoint_path .... end kpoint_path bands_num_points 100 # bands_plot_format gnuplot spinors = .true. begin unit_cell_cart 3.4716802 0.0000000 0.0000000 /*this and the next line changes*/ 0.0000000 6.3666750 0.0000000 /*accordingly for different cases*/ 0.0000000 0.0000000 13.8452386 end unit_cell_cart begin atoms_cart ... end atoms_cart mp_grid = 12 6 3 /*this line differs from each case*/ begin kpoints ... end kpoints This input returns reasonable result (in that the conductivity tensor is nearly diagonal for orthorhombic structure). But if I compare results across different cases, they differ too much under as small as 0.5% lattice constant change. More details are given below. I tried to calculate the conductivity tensor with postw90.x with version 2.1. I tried it on three cases related with slight elongation along a or b directions defining an orthorhombic structure on the original lattice. The resulting conductivity tensor differs by nearly 100% for a 0.5% lattice constant change, which cannot be right. To give you some numbers, the following shows different sigma_x,x scanned under different chemical potentials for different lattice structures, (other components of sigma are suppressed for brevity but the whole sigma matrix does show a diagonal feature expected for an orthorhombic structure.) For the base structure (a,b,c) mu T sigma_x,x 7.963542580 2.000000000 0.4228380355E-05 7.963542580 4.000000000 0.6146815602E-01 7.963542580 6.000000000 1.261398051 7.963542580 8.000000000 5.250207712 7.963542580 10.00000000 11.71261179 For the elongated structure along a by 0.5% mu T sigma_x,x 7.962242580 2.000000000 0.5201871790E-03 7.962242580 4.000000000 0.6688530829 7.962242580 6.000000000 6.051666588 7.962242580 8.000000000 16.35207686 7.962242580 10.00000000 27.52636769 For the elongated structure along b by 0.5% mu T sigma_x,x 7.951237820 2.000000000 332.9039665 7.951237820 4.000000000 363.9745377 7.951237820 6.000000000 287.1196636 7.951237820 8.000000000 228.9187157 7.951237820 10.00000000 188.4869745 Any idea on how to check the calculation? Thanks all very much for your insightful help! Sincerely, Jun _______________________________________________ Wannier mailing list Wannier at quantum-espresso.org http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier -------------- next part -------------- An HTML attachment was scrubbed... URL: From caixinzhang at hnu.edu.cn Tue Jun 20 15:21:21 2017 From: caixinzhang at hnu.edu.cn (caixinzhang) Date: Tue, 20 Jun 2017 21:21:21 +0800 (GMT+08:00) Subject: [Wannier] The value of the Berry curvature at the VBM and CBM from wannier90 Message-ID: <1541351.5e94.15cc5aa2788.Coremail.caixinzhang@hnu.edu.cn> Dear all, I would like to get the value of the Berry curvature at the VBM and CBM from wannier90. If it needs some correction of source files, which src files do I have to work on? Sincerely, caixinzhang From i.aguilera at fz-juelich.de Wed Jun 21 14:32:25 2017 From: i.aguilera at fz-juelich.de (Aguilera, Irene) Date: Wed, 21 Jun 2017 12:32:25 +0000 Subject: [Wannier] Kramers degeneracy broken by Wannier interpolation Message-ID: <6C025142-440B-4529-89E0-3967E78709C1@fz-juelich.de> Dear all, this is a general question about the Wannier interpolation technique. I'm using wannier90 to perform a Wannier interpolation for a system with inversion symmetry (IS), time-reversal (TRS) symmetry, and spin-orbit coupling. Therefore, all states must be doubly degenerate (Kramers pairs). The interpolated band structure is in excellent agreement with the explicitly calculated one (DFT or GW). The construction of the Wannier functions seems correct and the bands at the k points which are present in the explicit DFT or GW calculation are indeed doubly degenerate. But this is not the case for the arbitrary k points (q) at which the bands are interpolated. For those q points there is a small splitting between the Kramers partners. I do understand the following: In order for the Kramers degneracy to be preserved, the Hamiltonian has to be invariant with respect to a certain symmetry operation (IS+TRS in this case): H(k) = S^T(k)*H(k)*S(k) where S(k) is the corresponding transformation matrix. This transformation matrix is k-dependent. For the explicit k points, the above condition is fulfilled. For an interpolated q point, we would have to demand H(q) = S^T(q)*H(q)*S(q) (*) However, in the Wannier interpolation, H(q) is a linear combination of the H(k): H(q) = SUM(k) c(q,k) H(k) with some coefficients c(q,k). This probably leads to the fact that, because of the k dependence of S(k), the requirement (*) is not fulfilled (in general), and therefore the degeneracy is lifted. So, I think I understand why this happens and I understand how to improve it and make the splitting negligible (increasing the k points in the DFT calculation does it). But I cannot find a solution to obtain real degeneracies and I could not find discussions about this issue in the literature or in the forum. Are there approaches to solve this problem? How can one symmetrize H(q)? Can one impose some conditions on H(R) (the Hamiltonian in real space) such that H(q) presents the correct symmetries? Thank you very much. Best regards, Irene ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ Forschungszentrum Juelich GmbH 52425 Juelich Sitz der Gesellschaft: Juelich Eingetragen im Handelsregister des Amtsgerichts Dueren Nr. HR B 3498 Vorsitzender des Aufsichtsrats: MinDir Dr. Karl Eugen Huthmacher Geschaeftsfuehrung: Prof. Dr.-Ing. Wolfgang Marquardt (Vorsitzender), Karsten Beneke (stellv. Vorsitzender), Prof. Dr.-Ing. Harald Bolt, Prof. Dr. Sebastian M. Schmidt ------------------------------------------------------------------------------------------------ ------------------------------------------------------------------------------------------------ -------------- next part -------------- An HTML attachment was scrubbed... URL: From antimo.marrazzo at epfl.ch Thu Jun 22 13:13:13 2017 From: antimo.marrazzo at epfl.ch (Antimo Marrazzo) Date: Thu, 22 Jun 2017 13:13:13 +0200 Subject: [Wannier] Kramers degeneracy broken by Wannier interpolation In-Reply-To: <6C025142-440B-4529-89E0-3967E78709C1@fz-juelich.de> References: <6C025142-440B-4529-89E0-3967E78709C1@fz-juelich.de> Message-ID: <040691db-e198-329d-70f4-3f64489a248a@epfl.ch> On 06/21/2017 02:32 PM, Aguilera, Irene wrote: > ... > For those q points there is a small splitting between the Kramers > partners. So, I think I understand why this happens and I understand > how to improve it and make the splitting negligible (increasing the k > points in the DFT calculation does it). Dear Irene, increasing the DFT k-points grid helps for sure, but (if you are using disentanglement) playing with the windows (especially the frozen ones) may actually help a lot (and keeping a coarse k-points grid will help you with GW). Typically in a good (converged minimization, low spreads) wannierization that effect should be negligible, even with rather coarse k-points grids. > But I cannot find a solution to obtain real degeneracies and I could > not find discussions about this issue in the literature or in the forum. > > Are there approaches to solve this problem? How can one symmetrize > H(q)? Can one impose some conditions on H(R) (the Hamiltonian in real > space) such that H(q) presents the correct symmetries? In general yes, look at the work of R. Sakuma https://doi.org/10.1103/PhysRevB.87.235109 on symmetry-adapted MLWF and examples 21-22 of the latest W90 release. HTH, Antimo -- Antimo Marrazzo Doctoral Assistant EPFL STI IMX THEOS ME-D2 1019 (B?timent ME) Station 9 CH-1015 Lausanne (Switzerland) -------------- next part -------------- An HTML attachment was scrubbed... URL: From jun.physics at gmail.com Sun Jun 25 05:23:03 2017 From: jun.physics at gmail.com (Jun Liu) Date: Sat, 24 Jun 2017 23:23:03 -0400 Subject: [Wannier] confusion on conductivity tensor calculation In-Reply-To: References: Message-ID: Dear Prof. Giovanni, Thank you very much for your help. I do need to see how conductivity changes across the three cases I mentioned under T=2K. But I should be satisfied with the trend of change if the results look reasonable at higher T. I have submitted jobs for T=50K and see how they will work out (still not finished yet). Could you please elaborate on what you mean by numerical and convergence issues? I think I should have at least reached K-points and ENCUT convergence. Thanks, Sincerely, Jun On Thu, Jun 15, 2017 at 12:24 PM, Giovanni Pizzi wrote: > Dear Jun, > You are working in the range of temperatures 2-10 K. Is this expected? > Such low temperatures are very hard to work with in the code, because of > numerical and convergence issues. > > If you work at higher temperature, is the result better? > > Also, remember that by changing the strain you will change the energy > position of the bands (as basically all materials have non-zero deformation > potentials) and therefore you cannot really compare values at the same > exact chemical potential mu. E.g. it is possible that when you get close to > zero, it is because at that strain there?s no band close to the chemical > potential (and since you are at low T, you need bands really close). > Changing strain, bands enter in the region. > > I suggest that you start by T>50K (and without > boltz_tdf_smr_fixed_en_width) and you compare the whole plots in a chemical > potential range, and once you understand the behaviour you go down in > temperature, potentially putting back some smearing in the TDF, to check > also if you are converged enough. Note however that the TDF smearing while > probably needed at low T, might introduce some errors in the final results. > > Hope this helps, > > 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 31 May 2017, at 18:42, Jun Liu wrote: > > Dear wannier users, > > I would like to ask whether the following input for conductivity tensor > calculation looks ok. > > num_bands = 128 ! set to NBANDS by VASP > num_wann = 88 > begin projections > Mo:d ! 20 > Te:p ! 24 > end projections > > ###########BoltzWann ############ > boltzwann = true > kmesh = 400 400 400 > boltz_relax_time = 0.001 > boltz_mu_min = 7.95123782 #ef-def > boltz_mu_max = 8.35123782 > boltz_mu_step = 0.04 > boltz_temp_min = 2 > boltz_temp_max = 10 > boltz_temp_step = 2 > boltz_tdf_energy_step=0.01 > boltz_tdf_smr_fixed_en_width = 0.01 > boltz_tdf_smr_type = gauss > boltz_calc_also_dos = true > boltz_dos_energy_min = 5.0 > boltz_dos_energy_max = 15.0 > boltz_dos_energy_step = 0.01 > ################################# > > write_hr = .true. > # Bandstructure > restart = plot > bands_plot = true > begin kpoint_path > .... > end kpoint_path > bands_num_points 100 # bands_plot_format gnuplot > > > spinors = .true. > > begin unit_cell_cart > 3.4716802 0.0000000 0.0000000 /*this and the next line > changes*/ > 0.0000000 6.3666750 0.0000000 /*accordingly for different > cases*/ > 0.0000000 0.0000000 13.8452386 > end unit_cell_cart > > begin atoms_cart > ... > end atoms_cart > > mp_grid = 12 6 3 /*this line differs from each case*/ > > begin kpoints > ... > end kpoints > > This input returns reasonable result (in that the conductivity tensor is > nearly diagonal for orthorhombic structure). But if I compare results > across different cases, they differ too much under as small as 0.5% lattice > constant change. More details are given below. > > I tried to calculate the conductivity tensor with postw90.x with version > 2.1. I tried it on three cases related with slight elongation along a or b > directions defining an orthorhombic structure on the original lattice. The > resulting conductivity tensor differs by nearly 100% for a 0.5% lattice > constant change, which cannot be right. To give you some numbers, the > following shows different sigma_x,x scanned under different chemical > potentials for different lattice structures, (other components of sigma are > suppressed for brevity but the whole sigma matrix does show a diagonal > feature expected for an orthorhombic structure.) > > For the base structure (a,b,c) > mu T sigma_x,x > 7.963542580 2.000000000 0.4228380355E-05 > 7.963542580 4.000000000 0.6146815602E-01 > 7.963542580 6.000000000 1.261398051 > 7.963542580 8.000000000 5.250207712 > 7.963542580 10.00000000 11.71261179 > > For the elongated structure along a by 0.5% > mu T sigma_x,x > 7.962242580 2.000000000 0.5201871790E-03 > 7.962242580 4.000000000 0.6688530829 > 7.962242580 6.000000000 6.051666588 > 7.962242580 8.000000000 16.35207686 > 7.962242580 10.00000000 27.52636769 > > For the elongated structure along b by 0.5% > mu T sigma_x,x > 7.951237820 2.000000000 332.9039665 <%28332%29%20903-9665> > > 7.951237820 4.000000000 363.9745377 > 7.951237820 6.000000000 287.1196636 > 7.951237820 8.000000000 228.9187157 <%28228%29%20918-7157> > > 7.951237820 10.00000000 188.4869745 > > Any idea on how to check the calculation? Thanks all very much for your > insightful help! > > Sincerely, > Jun > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From elchatz at auth.gr Fri Jun 30 09:46:59 2017 From: elchatz at auth.gr (elchatz at auth.gr) Date: Fri, 30 Jun 2017 10:46:59 +0300 Subject: [Wannier] Error during quantum conductance calculation Message-ID: <20170630104659.Horde.P5iXOK0SJ3JTH2z8Psq5z6O@webmail.auth.gr> Hello, I am getting the following error during the quantum conductance calculation: -------------------------------------------------------------------------------- 0 : 1-D LATTICE VECTOR NOT DEFINED Exiting....... Error: 1-d lattice vector not defined in tran_reduce_hr --------------------------------------------------------------------------------- The band calculation for the same system gave accurate results. My .win file is the following: --------------------------------------------------------------------------------- num_bands = 1100 num_wann = 550 conv_tol = 1.0d-9 conv_window = 20 !dis_win_max = 2.0 !dis_froz_max = 0.0 dis_conv_tol = 1.0d-9 dis_conv_window = 20 num_print_cycles = 40 # Transport transport = .true. transport_mode = lcr tran_read_ht = .false. one_dim_axis = y fermi_energy = -1.9803318976567956 tran_win_min = -4 tran_win_max = 4 tran_num_cell_ll = 2 tran_num_ll = 100 tran_energy_step = 0.01 translation_centre_frac = 0.0 0.0 0.0 !dist_cutoff = 13.35 dist_cutoff_mode = one_dim mp_grid : 1 1 1 gamma_only = .true. begin kpoints 0.0000 0.0000 0.0000 end kpoints Begin Unit_Cell_Cart Angstrom [...] End Unit_Cell_Cart begin atoms_cart Angstrom [..] End atoms_cart begin projections random end projections ----------------------------------------------------------------------- Any advice?