From pipidog at gmail.com Tue Mar 1 09:19:04 2016 From: pipidog at gmail.com (Shu-Ting Pi) Date: Tue, 1 Mar 2016 00:19:04 -0800 Subject: [Wannier] PAW / USPP pseudopotential in quantum espresso Message-ID: Dear all, Is it possible to use PAW or USPP pseudopotentials in quantum espresso to wannierse a SOC calculation? I tested it (w90 v1.2) and it doesn't work well. Any update on this issue? Thanks, Shu-Ting ---- Shu-Ting Pi Postdoctoral Researcher Dept. of Physics, University of California, Irvine. -------------- next part -------------- An HTML attachment was scrubbed... URL: From genghuiyuan at hit.edu.cn Tue Mar 1 10:02:46 2016 From: genghuiyuan at hit.edu.cn (Genghuiyuan) Date: Tue, 1 Mar 2016 17:02:46 +0800 Subject: [Wannier] PAW / USPP pseudopotential in quantum espresso In-Reply-To: References: Message-ID: <001c01d17399$1f6861a0$5e3924e0$@edu.cn> No, you cannot. Only NC pseudopotentials works for non-collinear calculations at this stage. Huiyuan Geng Assoc. Prof State Key Lab of Advanced Jonning and Welding Harbin Institute of Technology, China From: wannier-bounces at quantum-espresso.org [mailto:wannier-bounces at quantum-espresso.org] On Behalf Of Shu-Ting Pi Sent: Tuesday, March 01, 2016 4:19 PM To: wannier at quantum-espresso.org Subject: [Wannier] PAW / USPP pseudopotential in quantum espresso Dear all, Is it possible to use PAW or USPP pseudopotentials in quantum espresso to wannierse a SOC calculation? I tested it (w90 v1.2) and it doesn't work well. Any update on this issue? Thanks, Shu-Ting ---- Shu-Ting Pi Postdoctoral Researcher Dept. of Physics, University of California, Irvine. -------------- next part -------------- An HTML attachment was scrubbed... URL: From m.taibeche at yahoo.fr Tue Mar 1 12:11:00 2016 From: m.taibeche at yahoo.fr (med taibeche) Date: Tue, 1 Mar 2016 11:11:00 +0000 (UTC) Subject: [Wannier] (no subject) References: <1000609870.2314066.1456830660651.JavaMail.yahoo.ref@mail.yahoo.com> Message-ID: <1000609870.2314066.1456830660651.JavaMail.yahoo@mail.yahoo.com> hello -------------- next part -------------- An HTML attachment was scrubbed... URL: From priyank_phy at yahoo.com Tue Mar 1 13:54:53 2016 From: priyank_phy at yahoo.com (Priyank Rastogi) Date: Tue, 1 Mar 2016 12:54:53 +0000 (UTC) Subject: [Wannier] Germanium bulk band structure References: <1452232470.1614643.1456836894434.JavaMail.yahoo.ref@mail.yahoo.com> Message-ID: <1452232470.1614643.1456836894434.JavaMail.yahoo@mail.yahoo.com> Dear Wannier expertsI am facing the problem in reproduce the Germanium bulk band structure using wannier90. I am getting a good fit with quantum-espresso for conduction band at Gamma symmetry point, but no overlap at L symmetry point. PFA for more details.I am using random projection.As of my knowledge, it's only the projection which reproduces the WFs. Can someone suggest how and which projection should I select to get the exact band structure.My .win file is: num_bands ? ? ? ?= ? 12num_wann ? ? ? ? = ? 8num_iter ? ? ? ? = ?100dis_froz_max ? ? = ?6.7426dis_win_max ? ? ?= ?20 iprint ? ? ? ? ? = ? ?2num_dump_cycles ?= ? 10num_print_cycles = ? 10 !! To plot the WFswannier_plot ? ? ? ? ? = ?true wannier_plot_supercell = ?3 !! To plot the WF interpolated bandstructurebands_plot ? ? ?= ?truebegin kpoint_pathL 0.50000 ?0.50000 0.5000 G 0.00000 ?0.00000 0.0000G 0.00000 ?0.00000 0.0000 X 0.50000 ?0.00000 0.5000end kpoint_path begin projections random end projections mp_grid ?= ?4 4 4begin kpoints? 0.00000000 ?0.00000000 ?0.00000000?? 0.00000000 ?0.00000000 ?0.25000000?? 0.00000000 ?0.00000000 ?0.50000000?? 0.00000000 ?0.00000000 ?0.75000000?? 0.00000000 ?0.25000000 ?0.00000000?? 0.00000000 ?0.25000000 ?0.25000000?? 0.00000000 ?0.25000000 ?0.50000000?? 0.00000000 ?0.25000000 ?0.75000000?? 0.00000000 ?0.50000000 ?0.00000000?? 0.00000000 ?0.50000000 ?0.25000000?? 0.00000000 ?0.50000000 ?0.50000000?? 0.00000000 ?0.50000000 ?0.75000000?? 0.00000000 ?0.75000000 ?0.00000000?? 0.00000000 ?0.75000000 ?0.25000000?? 0.00000000 ?0.75000000 ?0.50000000?? 0.00000000 ?0.75000000 ?0.75000000?? 0.25000000 ?0.00000000 ?0.00000000?? 0.25000000 ?0.00000000 ?0.25000000?? 0.25000000 ?0.00000000 ?0.50000000?? 0.25000000 ?0.00000000 ?0.75000000?? 0.25000000 ?0.25000000 ?0.00000000?? 0.25000000 ?0.25000000 ?0.25000000?? 0.25000000 ?0.25000000 ?0.50000000?? 0.25000000 ?0.25000000 ?0.75000000?? 0.25000000 ?0.50000000 ?0.00000000?? 0.25000000 ?0.50000000 ?0.25000000?? 0.25000000 ?0.50000000 ?0.50000000?? 0.25000000 ?0.50000000 ?0.75000000?? 0.25000000 ?0.75000000 ?0.00000000?? 0.25000000 ?0.75000000 ?0.25000000?? 0.25000000 ?0.75000000 ?0.50000000?? 0.25000000 ?0.75000000 ?0.75000000?? 0.50000000 ?0.00000000 ?0.00000000?? 0.50000000 ?0.00000000 ?0.25000000?? 0.50000000 ?0.00000000 ?0.50000000?? 0.50000000 ?0.00000000 ?0.75000000?? 0.50000000 ?0.25000000 ?0.00000000?? 0.50000000 ?0.25000000 ?0.25000000?? 0.50000000 ?0.25000000 ?0.50000000?? 0.50000000 ?0.25000000 ?0.75000000?? 0.50000000 ?0.50000000 ?0.00000000?? 0.50000000 ?0.50000000 ?0.25000000?? 0.50000000 ?0.50000000 ?0.50000000?? 0.50000000 ?0.50000000 ?0.75000000?? 0.50000000 ?0.75000000 ?0.00000000?? 0.50000000 ?0.75000000 ?0.25000000?? 0.50000000 ?0.75000000 ?0.50000000?? 0.50000000 ?0.75000000 ?0.75000000?? 0.75000000 ?0.00000000 ?0.00000000?? 0.75000000 ?0.00000000 ?0.25000000?? 0.75000000 ?0.00000000 ?0.50000000?? 0.75000000 ?0.00000000 ?0.75000000?? 0.75000000 ?0.25000000 ?0.00000000?? 0.75000000 ?0.25000000 ?0.25000000?? 0.75000000 ?0.25000000 ?0.50000000?? 0.75000000 ?0.25000000 ?0.75000000?? 0.75000000 ?0.50000000 ?0.00000000?? 0.75000000 ?0.50000000 ?0.25000000?? 0.75000000 ?0.50000000 ?0.50000000?? 0.75000000 ?0.50000000 ?0.75000000?? 0.75000000 ?0.75000000 ?0.00000000?? 0.75000000 ?0.75000000 ?0.25000000?? 0.75000000 ?0.75000000 ?0.50000000?? 0.75000000 ?0.75000000 ?0.75000000?end kpoints begin atoms_frac?Ge ?0.0 ? 0.0 ? ? ?0.0?Ge ?0.249973 ? 0.249973 ? ?0.249973end atoms_frac begin unit_cell_cart?angstrom2.829 ? ?0.0 ? ? ?2.8290.0 ? ? ?2.829 ? ?2.8292.829 ? ?2.829 ? ?0.0end unit_cell_cart ??Priyank RastogiPhD-scholarIITK India -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Ge_bulk_random.png Type: image/png Size: 97410 bytes Desc: not available URL: From sharmajncasr at gmail.com Tue Mar 1 15:21:09 2016 From: sharmajncasr at gmail.com (Sharma SRK Chaitanya Yamijala) Date: Tue, 1 Mar 2016 09:21:09 -0500 Subject: [Wannier] Germanium bulk band structure Message-ID: On Tue, Mar 1, 2016 at 7:55 AM, wrote: > [Wannier] Germanium bulk band structure Dear Priank, In general, when I don't know which projections I need to use, I follow the below. 1) Get PDOS of the system near the Fermi-level (you should focus in the energy range which you are interested in reproducing) using Espresso. 2) Project on to those orbitals which have major contributions in the interested energy range. For example, for the case of BaRuO3 (for which I did calculations), PDOS near the Fermi-level has major contributions from the d-orbitals of Ru, so I have used them for projections to reproduce the bandstructure near Fermi-level. If you want, you may look at the first 2 figures of this article, for clarity. http://arxiv.org/abs/1511.01371 This is my experience. Maybe there are better alternate ways. HTH, Sharma. ******************************************************** Dr. Sharma S. R. K. C. Yamijala, Post doctoral fellow, Prof. Huo's Group, Department of Chemistry, University of Rochester. Phone: (585) 276-8358 http://www.chem.rochester.edu/groups/huo/people/ https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: From salazar at physics.utoronto.ca Wed Mar 2 16:05:50 2016 From: salazar at physics.utoronto.ca (Cuauhtemoc Salazar) Date: Wed, 2 Mar 2016 10:05:50 -0500 Subject: [Wannier] exclude_bands vs energy windows Message-ID: <20E26C9C-4E2D-4AB1-A147-22ECDFCC312B@physics.utoronto.ca> Dear All, I wonder if setting exclude_bands to a proper range of bands is equivalent to (i.e. can be used instead of) dis_win_min dis_win_max dis_froz_min dis_froz_max. I am interested in extracting MLWF's associated to the 4 upper valence bands and the first 4 conduction bands of a semiconductor. Those 4 conduction bands are entangled with higher energy bands. Thanks, Salazar PhD Candidate Physics Department University of Toronto From bssraju at iitk.ac.in Thu Mar 3 08:12:58 2016 From: bssraju at iitk.ac.in (bssraju at iitk.ac.in) Date: Thu, 3 Mar 2016 12:42:58 +0530 Subject: [Wannier] wannier2vides Message-ID: sir, i am raju. when i am trying to run the wannier2vides getting the problem mentioned below. can you suggest due to which parameters this kind of problems occurs. num_k, number of Unit cell considered in the NR in the z direction -2147483648 N,Nc 6 -2147483648 forrtl: severe (174): SIGSEGV, segmentation fault occurred From giovanni.pizzi at epfl.ch Thu Mar 3 09:38:33 2016 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 3 Mar 2016 08:38:33 +0000 Subject: [Wannier] wannier2vides In-Reply-To: References: Message-ID: <5F9B8125-5387-4C76-BB9B-28FE9DBD9A6A@epfl.ch> Hello, wannier2vides is not developed by the Wannier90 developers. You can ask your question to the respective delelopers: http://vides.nanotcad.com/vides/ Thanks, Giovanni Pizzi -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI PRN-MARVEL Room MED2 1326 Station 9 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 > On 3 Mar 2016, at 16:12, bssraju at iitk.ac.in wrote: > > sir, > i am raju. when i am trying to run the wannier2vides getting the > problem mentioned below. can you suggest due to which parameters this > kind of problems occurs. > > > > num_k, number of Unit cell considered in the NR in the z direction > -2147483648 > N,Nc 6 -2147483648 > forrtl: severe (174): SIGSEGV, segmentation fault occurred > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier From salazar at physics.utoronto.ca Thu Mar 3 17:25:45 2016 From: salazar at physics.utoronto.ca (Cuauhtemoc Salazar) Date: Thu, 3 Mar 2016 11:25:45 -0500 Subject: [Wannier] exclude_bands vs energy windows In-Reply-To: <8440F627-5050-4C7A-8E62-F18EBBECDC3B@imperial.ac.uk> References: <20E26C9C-4E2D-4AB1-A147-22ECDFCC312B@physics.utoronto.ca> <8440F627-5050-4C7A-8E62-F18EBBECDC3B@imperial.ac.uk> Message-ID: <2667B2E6-9C58-4590-8B4D-C206DF231ACB@physics.utoronto.ca> Dear Arash, Thanks for your kind reply. Along your explanation you make the example of focusing / excluding attention to isolated groups of bands, like valence or conduction bands of a semiconductor. But but my concern is on whether exclude_bands is an effective, equivalent way of separating entangled bands. From the definition of exclude_bands in the W90 User Guide, Sec 2.6.6, it seems implicit that I could *always* use exclude_bands (instead of defining energy windows) regardless of whether the bands are entangled or are part of an isolated group. Is this correct? (I?d like to extract four MLWFs associated with the first four conduction bands that are entangled to higher bands) Thank you, Temok > On Mar 3, 2016, at 04:51, Mostofi, Arash wrote: > > Dear Salazar, > The exclude_bands list is used to tell the electronic structure code to avoid calculating the matrix elements associated with certain bands that you know you are not going to be interested in. As such, it is a less flexible way of focussing your interest on, e.g., the valence vs conduction bands of a semiconductor than simply computing all of the overlaps (i.e., including all the bands) and using the energy window parameters. Conversely, there are cases in which exclude bands can be useful, e.g., by saving computational time in avoiding the calculation of overlaps that you know are not of interest. > Hope this helps, > Arash > > ? > Arash Mostofi ? www.mostofigroup.org > Reader in Theory and Simulation of Materials > Imperial College London > Director, Thomas Young Centre @Imperial > >> On 2 Mar 2016, at 15:05, Cuauhtemoc Salazar > wrote: >> >> Dear All, >> >> I wonder if setting >> exclude_bands >> to a proper range of bands is equivalent to (i.e. can be used instead of) >> dis_win_min >> dis_win_max >> dis_froz_min >> dis_froz_max. >> >> I am interested in extracting MLWF's associated to the 4 upper valence bands and the first 4 conduction bands of a semiconductor. >> Those 4 conduction bands are entangled with higher energy bands. >> >> Thanks, >> Salazar >> >> PhD Candidate >> Physics Department >> University of Toronto >> _______________________________________________ >> 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 a.mostofi at imperial.ac.uk Fri Mar 4 09:40:41 2016 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Fri, 4 Mar 2016 08:40:41 +0000 Subject: [Wannier] exclude_bands vs energy windows In-Reply-To: <2667B2E6-9C58-4590-8B4D-C206DF231ACB@physics.utoronto.ca> References: <20E26C9C-4E2D-4AB1-A147-22ECDFCC312B@physics.utoronto.ca> <8440F627-5050-4C7A-8E62-F18EBBECDC3B@imperial.ac.uk> <2667B2E6-9C58-4590-8B4D-C206DF231ACB@physics.utoronto.ca> Message-ID: <3A52F9FF-C50C-4648-81E2-33BC329AEDF8@ic.ac.uk> Dear Temok, The short answer to your question is no, you cannot use exclude_bands in lieu of disentanglement. Entangled bands, for example, often cross each other in the Brillouin zone, whereas the exclude_bands parameter is not k-dependent, i.e., exclude_bands = 3,4,5 excludes the 3rd, 4th and 5th lowest bands at every k-point, irrespective of crossings etc. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Reader in Theory and Simulation of Materials Imperial College London Director, Thomas Young Centre @Imperial On 3 Mar 2016, at 16:25, Cuauhtemoc Salazar > wrote: Dear Arash, Thanks for your kind reply. Along your explanation you make the example of focusing / excluding attention to isolated groups of bands, like valence or conduction bands of a semiconductor. But but my concern is on whether exclude_bands is an effective, equivalent way of separating entangled bands. From the definition of exclude_bands in the W90 User Guide, Sec 2.6.6, it seems implicit that I could *always* use exclude_bands (instead of defining energy windows) regardless of whether the bands are entangled or are part of an isolated group. Is this correct? (I?d like to extract four MLWFs associated with the first four conduction bands that are entangled to higher bands) Thank you, Temok On Mar 3, 2016, at 04:51, Mostofi, Arash > wrote: Dear Salazar, The exclude_bands list is used to tell the electronic structure code to avoid calculating the matrix elements associated with certain bands that you know you are not going to be interested in. As such, it is a less flexible way of focussing your interest on, e.g., the valence vs conduction bands of a semiconductor than simply computing all of the overlaps (i.e., including all the bands) and using the energy window parameters. Conversely, there are cases in which exclude bands can be useful, e.g., by saving computational time in avoiding the calculation of overlaps that you know are not of interest. Hope this helps, Arash ? Arash Mostofi ? www.mostofigroup.org Reader in Theory and Simulation of Materials Imperial College London Director, Thomas Young Centre @Imperial On 2 Mar 2016, at 15:05, Cuauhtemoc Salazar > wrote: Dear All, I wonder if setting exclude_bands to a proper range of bands is equivalent to (i.e. can be used instead of) dis_win_min dis_win_max dis_froz_min dis_froz_max. I am interested in extracting MLWF's associated to the 4 upper valence bands and the first 4 conduction bands of a semiconductor. Those 4 conduction bands are entangled with higher energy bands. Thanks, Salazar PhD Candidate Physics Department University of Toronto _______________________________________________ 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 n16031320 at mail.ncku.edu.tw Sat Mar 5 08:10:16 2016 From: n16031320 at mail.ncku.edu.tw (n16031320) Date: Sat, 5 Mar 2016 15:10:16 +0800 Subject: [Wannier] BoltzWann problem Message-ID: <20160305071016.M17730@mail.ncku.edu.tw> Dear Wannier90 users and developers:     I'm a newbie of QE and Wannier90, I'm studying a paper "Thermoelectric of single-layered SnSe sheet" (here is the paper's link:http://www.ncbi.nlm.nih.gov/pubmed/26367369), and I want to make the same result as the paper's, e.g. seebeck coefficient and conductivity. First I relax the structure, and I follow the step in the example 16 of wannier90 tutorial, but the result I get is quite different from it:  Could you please tell me which part I should modify ? Here is my input file below, the profile  in the attachment is the same input file,   if you want to make a test  you can just download and execute it (you have to modify something like pseudo_dir...etc). Thank you in advance. Yao-Hong Huang === here is the vc-relax input file === &CONTROL                  calculation = 'vc-relax' ,                 restart_mode = 'from_scratch' ,                   pseudo_dir = '/home/yh/??/pbesol.0.3.1/PSEUDOPOTENTIALS/' ,                etot_conv_thr = 1D-5 ,                forc_conv_thr = 3.89D-4 ,  /  &SYSTEM                        ibrav = 8,                            A = 4.46 ,                            B = 4.19 ,                            C = 20.05 ,                          nat = 4,                         ntyp = 2,                      ecutwfc = 30 ,                      ecutrho = 180 ,                  occupations = 'smearing' ,                      degauss = 0.005 ,                     smearing = 'marzari-vanderbilt' ,  /  &ELECTRONS                     conv_thr = 1D-7 ,  /  &IONS                 ion_dynamics = 'bfgs' ,  /  &CELL                cell_dynamics = 'bfgs' ,                  cell_factor = 2.4 ,  / ATOMIC_SPECIES    Se   78.96000  Se.pbesol-n-kjpaw_psl.0.2.UPF    Sn  118.69000  Sn.pbesol-dn-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS crystal    Se      0.103000000    0.250000000    0.152309000       Se      0.603000000    0.750000000    0.000000000       Sn      0.521000000    0.750000000    0.136733200       Sn      0.021000000    0.250000000    0.015577000    K_POINTS automatic   15 15 1   0 0 0 === here is the scf input file ===   &CONTROL                  calculation = 'scf' ,                 restart_mode = 'from_scratch' ,                   wf_collect = .true. ,                       outdir = './' ,                   pseudo_dir = '/home/yh/??/upf_files/' ,                       prefix = 'snse' ,  /  &SYSTEM                        ibrav = 8,                            A = 4.2355 ,                            B = 4.2444 ,                            C = 20.05 ,                          nat = 4,                         ntyp = 2,                      ecutwfc = 30 ,                      ecutrho = 240 ,                  occupations = 'smearing' ,                      degauss = 0.005 ,                     smearing = 'marzari-vanderbilt' ,  /  &ELECTRONS                     conv_thr = 1D-7 ,              diagonalization = 'cg' ,  / ATOMIC_SPECIES    Se   78.96000  Se.pbesol-n-kjpaw_psl.0.2.UPF    Sn  118.69000  Sn.pbesol-dn-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS crystal Se       0.061186276   0.250000000   0.143438857 Se       0.561459065   0.750000000   0.008874609 Sn       0.562479227   0.750000000   0.143188541 Sn       0.062875432   0.250000000   0.009117193 K_POINTS automatic   15 15 1   0 0 0 === here is the nscf input file === &CONTROL                  calculation = 'nscf' ,                 restart_mode = 'from_scratch' ,                   wf_collect = .true. ,                       outdir = './' ,                   pseudo_dir = '/home/yh/??/upf_files/' ,                       prefix = 'snse' ,  /  &SYSTEM                        ibrav = 8,                            A = 4.2355 ,                            B = 4.2444 ,                            C = 20.05 ,                          nat = 4,                         ntyp = 2,                      ecutwfc = 30 ,                      ecutrho = 240 ,                         nbnd = 30,                  occupations = 'smearing' ,                      degauss = 0.005 ,                     smearing = 'marzari-vanderbilt' ,  /  &ELECTRONS                     conv_thr = 1D-7 ,              diagonalization = 'cg' ,               diago_full_acc = .true. ,  / ATOMIC_SPECIES    Se   78.96000  Se.pbesol-n-kjpaw_psl.0.2.UPF    Sn  118.69000  Sn.pbesol-dn-kjpaw_psl.0.2.UPF ATOMIC_POSITIONS crystal Se       0.061186276   0.250000000   0.143438857 Se       0.561459065   0.750000000   0.008874609 Sn       0.562479227   0.750000000   0.143188541 Sn       0.062875432   0.250000000   0.009117193 K_POINTS crystal 225  0.000000000    0.000000000    0.000000000      0.004444444 ... 0.933333330    0.933333330    0.000000000      0.004444444 === here is the pw2wan input file === &inputpp    outdir = './'    prefix = 'snse'    seedname = 'snse'    spin_component = 'none'    write_mmn = .true.    write_amn = .true.    write_unk = .false. === here is the win input file === !!! -- Begin of BoltzWann input -- !!! boltzwann                    = true boltz_calc_also_dos          = true boltz_dos_energy_step        = 0.01 smr_type                     = m-v boltz_dos_adpt_smr           = false boltz_dos_smr_fixed_en_width = 0.03 kmesh                        = 40 boltz_mu_min                 = -4. boltz_mu_max                 = 4. boltz_mu_step                = 0.01 boltz_temp_min               = 300. boltz_temp_max               = 300. boltz_temp_step              = 50 boltz_relax_time             = 29. !! Next variable is commented because 2 is its default value !num_elec_per_state          = 2 boltz_2d_dir                 = z !!! --- End of BoltzWann input --- !!! #restart           = plot #bands_plot        = true #bands_plot_format = xmgr num_bands         = 30       num_wann          = 16 dis_win_max       = 20.d0 #dis_froz_max      = 10d0 #dis_num_iter      = 120 #dis_mix_ratio     = 1.d0 #num_iter          = 500 num_print_cycles  = 50 search_shells     = 30 begin unit_cell_cart ang  4.2355 0.0000 0.0000  0.0000 4.2444 0.0000  0.000  0.0000 20.050 end unit_cell_cart begin atoms_frac Se       0.061186276   0.250000000   0.143438857 Se       0.561459065   0.750000000   0.008874609 Sn       0.562479227   0.750000000   0.143188541 Sn       0.062875432   0.250000000   0.009117193 End atoms_frac     begin projections     Sn:l=0;l=1 Se:l=0;l=1 end projections           begin kpoint_path L 0.00000  0.00000 0.0000 G 0.50000  0.00000 0.0000 G 0.50000  0.00000 0.0000 X 0.50000  0.50000 0.0000 X 0.50000  0.50000 0.0000 K 0.00000  0.50000 0.0000 K 0.00000  0.50000 0.0000 L 0.00000  0.00000 0.0000 end kpoint_path mp_grid      = 15 15 1 begin kpoints  0.00000000  0.00000000  0.00000000 ... 0.93333333  0.93333333  0.00000000 end kpoints   -- Yao-Hong Huang Tainan, Taiwan National Cheng Kung University Department of Mechanical Engineering -------------- next part -------------- An HTML attachment was scrubbed... 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Name: snse.pw2wan Type: application/octet-stream Size: 163 bytes Desc: not available URL: From priyank_phy at yahoo.com Mon Mar 7 05:31:03 2016 From: priyank_phy at yahoo.com (Priyank Rastogi) Date: Mon, 7 Mar 2016 04:31:03 +0000 (UTC) Subject: [Wannier] Germanium bulk band structure In-Reply-To: References: Message-ID: <1288320273.4935663.1457325064020.JavaMail.yahoo@mail.yahoo.com> Dear Dr. Sharma,Thanks for your suggestion. I tried to calculate the pdos for Ge bulk and found that it's only the s orbitals which are contributing to the lowest conduction band. PFA the PDOS for Ge bulk.Further, I was trying to give projections for these s-orbitals, as given in the example 11 of wannier90 package, e.g.? ! taken from example-11 for siliconbegin projectionsf=-0.125,-0.125, 0.375:sf= 0.375,-0.125,-0.125:sf=-0.125, 0.375,-0.125:sf=-0.125,-0.125,-0.125:send projections? But I don't understand how and from where to calculate these fractional co-ordinates.?Any help would be appreciated. ? My .win file for Ge bulk is:?num_bands ? ? ? ?= ? 12num_wann ? ? ? ? = ? 8num_iter ? ? ? ? = ?100dis_froz_max ? ? = ?6.7426dis_win_max ? ? ?= ?20 iprint ? ? ? ? ? = ? ?2num_dump_cycles ?= ? 10num_print_cycles = ? 10 !! To plot the WFs! restart ? ? ? ? ? ? ?= ?plotwannier_plot ? ? ? ? ? = ?truewannier_plot_supercell = ?3! wannier_plot_list ? ? ?= ?1,5 !! To plot the WF interpolated bandstructurebands_plot ? ? ?= ?truebegin kpoint_pathL -0.50000 ?0.00000 0.0000 G 0.00000 ?0.00000 0.0000G 0.00000 ?0.00000 0.0000 X -0.50000 ?-0.00000 -0.0000end kpoint_path !! !! Bond-centred s-orbitalsbegin projections! Copied from silicon examplef=-0.125,-0.125, 0.375:sf= 0.375,-0.125,-0.125:sf=-0.125, 0.375,-0.125:sf=-0.125,-0.125,-0.125:send projections mp_grid ?= ?4 4 4begin kpoints? 0.00000000 ?0.00000000 ?0.00000000?.... end kpoints begin atoms_frac?Ge ?0.0 ? ?0.0 ? ? ?0.0Ge ?0.25 ? 0.25 ? ? 0.25end atoms_frac begin unit_cell_cart?angstrom? ?-2.8286988720 ? ?0.0000000000 ? ?2.8286988720? ? 0.0000000000 ? ?2.8286988720 ? ?2.8286988720? ?-2.8286988720 ? ?2.8286988720 ? ?0.0000000000end unit_cell_cart Priyank Rastogi?Ph.D. EE-IITK On Tuesday, March 1, 2016 7:52 PM, Sharma SRK Chaitanya Yamijala wrote: On Tue, Mar 1, 2016 at 7:55 AM, wrote: [Wannier] Germanium bulk band structure Dear Priank, In general, when I don't know which projections I need to use, I follow the below.?1) Get PDOS of the system near the Fermi-level (you should focus in the energy range which you are interested in reproducing) using Espresso.2) Project on to those orbitals which have major contributions in the interested energy range. For example, for the case of BaRuO3 (for which I did calculations), PDOS near the Fermi-level has major contributions from the d-orbitals of Ru, so I have used them for projections to reproduce the bandstructure near Fermi-level. If you want, you may look at the first 2 figures of this article, for clarity. http://arxiv.org/abs/1511.01371? This is my experience. Maybe there are better alternate ways. HTH,Sharma. ******************************************************** Dr. Sharma S. R. K. C. Yamijala,Post doctoral fellow, Prof. Huo's Group,Department of Chemistry,?University of Rochester.Phone: (585) 276-8358http://www.chem.rochester.edu/groups/huo/people/https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* _______________________________________________ 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: -------------- next part -------------- A non-text attachment was scrubbed... Name: Ge_1s.png Type: image/png Size: 17495 bytes Desc: not available URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: Ge_2p.png Type: image/png Size: 19629 bytes Desc: not available URL: From bssraju at iitk.ac.in Mon Mar 7 11:48:03 2016 From: bssraju at iitk.ac.in (bssraju at iitk.ac.in) Date: Mon, 7 Mar 2016 16:18:03 +0530 Subject: [Wannier] kpoints selection Message-ID: <18dda9e95aa0d5afc46b652b60e78d9f.squirrel@webmail.iitk.ac.in> sir, i have created silicane layer structure as below. can you crosscheck whether k-point selection is good or not? if not how can i take correct k-points? &control calculation='nscf' pseudo_dir = '$PSEUDO_DIR/', outdir='$TMP_DIR/' prefix='silicane' wf_collect = .true. / &system ibrav=0, nat=4, ntyp=2, ecutwfc=50.d0, ecutrho=500.d0, nbnd=16, nosym=.true., occupations='smearing', smearing='gauss', degauss=0.02 / &electrons diagonalization='david' mixing_mode = 'plain' mixing_beta = 0.3, conv_thr = 1.0e-6 / ATOMIC_SPECIES H 1.007940 H.pbe-rrkjus.UPF Si 28.085500 Si.pbe-n-rrkjus_psl.0.1.UPF ATOMIC_POSITIONS crystal Si 0.320588 0.153988 0.490355 Si 0.653942 0.820686 0.517265 H 0.723893 0.865326 0.587784 H 0.365222 0.223914 0.419835 CELL_PARAMETERS bohr 0.0 7.2966 0.0 0.0 -3.6483 6.3232 37.9328 0.0 0.0 K_POINTS crystal 100 0.00000000 0.00000000 0.00000000 1.000000e-02 0.00000000 0.10000000 0.00000000 1.000000e-02 0.00000000 0.20000000 0.00000000 1.000000e-02 0.00000000 0.30000000 0.00000000 1.000000e-02 0.00000000 0.40000000 0.00000000 1.000000e-02 0.00000000 0.50000000 0.00000000 1.000000e-02 0.00000000 0.60000000 0.00000000 1.000000e-02 0.00000000 0.70000000 0.00000000 1.000000e-02 0.00000000 0.80000000 0.00000000 1.000000e-02 0.00000000 0.90000000 0.00000000 1.000000e-02 0.10000000 0.00000000 0.00000000 1.000000e-02 0.10000000 0.10000000 0.00000000 1.000000e-02 0.10000000 0.20000000 0.00000000 1.000000e-02 0.10000000 0.30000000 0.00000000 1.000000e-02 0.10000000 0.40000000 0.00000000 1.000000e-02 0.10000000 0.50000000 0.00000000 1.000000e-02 0.10000000 0.60000000 0.00000000 1.000000e-02 0.10000000 0.70000000 0.00000000 1.000000e-02 0.10000000 0.80000000 0.00000000 1.000000e-02 0.10000000 0.90000000 0.00000000 1.000000e-02 0.20000000 0.00000000 0.00000000 1.000000e-02 0.20000000 0.10000000 0.00000000 1.000000e-02 0.20000000 0.20000000 0.00000000 1.000000e-02 0.20000000 0.30000000 0.00000000 1.000000e-02 0.20000000 0.40000000 0.00000000 1.000000e-02 0.20000000 0.50000000 0.00000000 1.000000e-02 0.20000000 0.60000000 0.00000000 1.000000e-02 0.20000000 0.70000000 0.00000000 1.000000e-02 0.20000000 0.80000000 0.00000000 1.000000e-02 0.20000000 0.90000000 0.00000000 1.000000e-02 0.30000000 0.00000000 0.00000000 1.000000e-02 0.30000000 0.10000000 0.00000000 1.000000e-02 0.30000000 0.20000000 0.00000000 1.000000e-02 0.30000000 0.30000000 0.00000000 1.000000e-02 0.30000000 0.40000000 0.00000000 1.000000e-02 0.30000000 0.50000000 0.00000000 1.000000e-02 0.30000000 0.60000000 0.00000000 1.000000e-02 0.30000000 0.70000000 0.00000000 1.000000e-02 0.30000000 0.80000000 0.00000000 1.000000e-02 0.30000000 0.90000000 0.00000000 1.000000e-02 0.40000000 0.00000000 0.00000000 1.000000e-02 0.40000000 0.10000000 0.00000000 1.000000e-02 0.40000000 0.20000000 0.00000000 1.000000e-02 0.40000000 0.30000000 0.00000000 1.000000e-02 0.40000000 0.40000000 0.00000000 1.000000e-02 0.40000000 0.50000000 0.00000000 1.000000e-02 0.40000000 0.60000000 0.00000000 1.000000e-02 0.40000000 0.70000000 0.00000000 1.000000e-02 0.40000000 0.80000000 0.00000000 1.000000e-02 0.40000000 0.90000000 0.00000000 1.000000e-02 0.50000000 0.00000000 0.00000000 1.000000e-02 0.50000000 0.10000000 0.00000000 1.000000e-02 0.50000000 0.20000000 0.00000000 1.000000e-02 0.50000000 0.30000000 0.00000000 1.000000e-02 0.50000000 0.40000000 0.00000000 1.000000e-02 0.50000000 0.50000000 0.00000000 1.000000e-02 0.50000000 0.60000000 0.00000000 1.000000e-02 0.50000000 0.70000000 0.00000000 1.000000e-02 0.50000000 0.80000000 0.00000000 1.000000e-02 0.50000000 0.90000000 0.00000000 1.000000e-02 0.60000000 0.00000000 0.00000000 1.000000e-02 0.60000000 0.10000000 0.00000000 1.000000e-02 0.60000000 0.20000000 0.00000000 1.000000e-02 0.60000000 0.30000000 0.00000000 1.000000e-02 0.60000000 0.40000000 0.00000000 1.000000e-02 0.60000000 0.50000000 0.00000000 1.000000e-02 0.60000000 0.60000000 0.00000000 1.000000e-02 0.60000000 0.70000000 0.00000000 1.000000e-02 0.60000000 0.80000000 0.00000000 1.000000e-02 0.60000000 0.90000000 0.00000000 1.000000e-02 0.70000000 0.00000000 0.00000000 1.000000e-02 0.70000000 0.10000000 0.00000000 1.000000e-02 0.70000000 0.20000000 0.00000000 1.000000e-02 0.70000000 0.30000000 0.00000000 1.000000e-02 0.70000000 0.40000000 0.00000000 1.000000e-02 0.70000000 0.50000000 0.00000000 1.000000e-02 0.70000000 0.60000000 0.00000000 1.000000e-02 0.70000000 0.70000000 0.00000000 1.000000e-02 0.70000000 0.80000000 0.00000000 1.000000e-02 0.70000000 0.90000000 0.00000000 1.000000e-02 0.80000000 0.00000000 0.00000000 1.000000e-02 0.80000000 0.10000000 0.00000000 1.000000e-02 0.80000000 0.20000000 0.00000000 1.000000e-02 0.80000000 0.30000000 0.00000000 1.000000e-02 0.80000000 0.40000000 0.00000000 1.000000e-02 0.80000000 0.50000000 0.00000000 1.000000e-02 0.80000000 0.60000000 0.00000000 1.000000e-02 0.80000000 0.70000000 0.00000000 1.000000e-02 0.80000000 0.80000000 0.00000000 1.000000e-02 0.80000000 0.90000000 0.00000000 1.000000e-02 0.90000000 0.00000000 0.00000000 1.000000e-02 0.90000000 0.10000000 0.00000000 1.000000e-02 0.90000000 0.20000000 0.00000000 1.000000e-02 0.90000000 0.30000000 0.00000000 1.000000e-02 0.90000000 0.40000000 0.00000000 1.000000e-02 0.90000000 0.50000000 0.00000000 1.000000e-02 0.90000000 0.60000000 0.00000000 1.000000e-02 0.90000000 0.70000000 0.00000000 1.000000e-02 0.90000000 0.80000000 0.00000000 1.000000e-02 0.90000000 0.90000000 0.00000000 1.000000e-02 From pipidog at gmail.com Tue Mar 8 02:36:08 2016 From: pipidog at gmail.com (Shu-Ting Pi) Date: Mon, 7 Mar 2016 17:36:08 -0800 Subject: [Wannier] time-reversal pair in wannier? Message-ID: Deal all, I'm considering to compute Z2 related properties using WFs (so with SOC). I'm using W90 v2.0, so the spin information has been included in spn file. However, although the average spin of arbitrary states can be evaluated, it doesn't directly relate to the time-reversal pairs. In conventional calculation, each state has well-defined up and down, so a TR pair can be defined using spin and k-point. In WFs, is there any way to define a TR pair in k-space? Thanks! ----- Shu-Ting Pi Postdoctoral Researcher University of California, Irvine -------------- next part -------------- An HTML attachment was scrubbed... URL: From salazar at physics.utoronto.ca Tue Mar 8 06:14:46 2016 From: salazar at physics.utoronto.ca (Cuauhtemoc Salazar) Date: Tue, 8 Mar 2016 00:14:46 -0500 Subject: [Wannier] pw2wannier90 runtime error at file = 'sn.nnkp' Message-ID: Dear All, I am facing the following error At line 886 of file pw2wannier90.f90 (unit = 99, file = 'sn.nnkp') Fortran runtime error: Bad integer for item 1 in list input I am using PW2WANNIER v.5.3.0 (svn rev. 11974) PWSCF v.5.3.0 (svn rev. 11974) Wannier90 Release: 2.0.1 (2nd April 2015) and Wannier90 got build automatically during the build of the espresso suite. I wish to compute ? MLWF?s and ? the wannier-Interpolated bandstructure for stanene, a monolayer of Sn atoms, including spin-orbit effects. Although the band gap of this system is at K, the gap at Gamma depends significantly on whether or not the d-electrons of Sn are included as valence electrons (i.e., Z valence =14). I could not find norm-conserving pseudo potentials with these characteristics, hence I am using PAW. As an initial step, using espresso?s pwscf, I got well converged structural and plane wave parameters, and a bandstructure in agreement with the literature. The scf and nscf input files have lspinorb = true noncolin = true In regard to wannier90, besides the basic set up, the .win file includes: spinors = true guiding_centres = true wannier_plot = true bands_plot = true Begin Projections random End Projections (There are two atoms per unit cell) Similar errors were reported in the forum due to a mismatch between the homogeneous k-grid used in the nscf and the .win files, but in my case this is OK, they are the same (generated with w90/utility/kmesh.pl) The pw2wann file is simply: &inputpp prefix='sn' seedname = 'sn' write_unk = true outdir='./work/' / Could this error be because I am either adding or missing a keyword in my input files? I would appreciate your advice on this, With regards, Temok PhD Candidate University of Toronto From pipidog at gmail.com Tue Mar 8 07:00:39 2016 From: pipidog at gmail.com (Shu-Ting Pi) Date: Mon, 7 Mar 2016 22:00:39 -0800 Subject: [Wannier] pw2wannier90 runtime error at file = 'sn.nnkp' In-Reply-To: References: Message-ID: Hello Cuauhtemoc, You didn't provide enough information to figure out your problems. I just list a few suggestions. To perform a SOC wanniersation using QE, beware of the following things: 1. You MUST use norm-conserving pseudopotential (NCPP) in QE / W90 inferface. NCPP with SOC is not provided in most cases. So you have to generate by yourself. I guess you are not familiar with pseudopotential generation, so I have generated one (using the optimized norm conserving Vanderbilt pseudopotential) for you. I'm not sure if it works. You should have a benchmark calculation. If you still want to use QE as your major platform, make sure you have your own tool to generate NCPP with SOC. 2. You can also use other free ab initio software to perform wannier calculation, e.g. abinit. They usually provide PAW compatible w90 interface. However, as far as I know, only QE is always interfaced with the latest w90 (currently v2.0) which means you will not be able to get several properties, e.g. spin, in wannier calculation if you use other ab initio softwares. Therefore, I will still recommend you to learn QE, but you will need to generate NCPP by yourself. Google it. 3. For most systems, you should assign the projection instead of random projection. Random project only works for simple systems. I don't think your case work for that. 4. Reference ex.17 in the tutorial to make sure you did each step correctly. Hopefully it helps ! ---- Shu-Ting Pi Postdoctoral Researcher University of California, Irvine. On Mon, Mar 7, 2016 at 9:14 PM, Cuauhtemoc Salazar < salazar at physics.utoronto.ca> wrote: > Dear All, > > I am facing the following error > At line 886 of file pw2wannier90.f90 (unit = 99, file = 'sn.nnkp') > Fortran runtime error: Bad integer for item 1 in list input > > I am using > PW2WANNIER v.5.3.0 (svn rev. 11974) > PWSCF v.5.3.0 (svn rev. 11974) > Wannier90 Release: 2.0.1 (2nd April 2015) > > and Wannier90 got build automatically during the build of the espresso > suite. > > I wish to compute > ? MLWF?s and > ? the wannier-Interpolated bandstructure > for stanene, a monolayer of Sn atoms, including spin-orbit effects. > Although the band gap of this system is at K, the gap at Gamma depends > significantly on whether or not the d-electrons of Sn are included as > valence electrons (i.e., Z valence =14). I could not find norm-conserving > pseudo potentials with these characteristics, hence I am using PAW. > > As an initial step, using espresso?s pwscf, I got well converged > structural and plane wave parameters, and a bandstructure in agreement with > the literature. > > The scf and nscf input files have > lspinorb = true > noncolin = true > > In regard to wannier90, besides the basic set up, the .win file includes: > spinors = true > guiding_centres = true > wannier_plot = true > bands_plot = true > > Begin Projections > random > End Projections > (There are two atoms per unit cell) > > Similar errors were reported in the forum due to a mismatch between the > homogeneous k-grid used in the nscf and the .win files, but in my case this > is OK, they are the same (generated with w90/utility/kmesh.pl) > > The pw2wann file is simply: > &inputpp > prefix='sn' > seedname = 'sn' > write_unk = true > outdir='./work/' > / > > Could this error be because I am either adding or missing a keyword in my > input files? > > I would appreciate your advice on this, > With regards, > Temok > > PhD Candidate > University of Toronto > > > > _______________________________________________ > 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: -------------- next part -------------- A non-text attachment was scrubbed... Name: Sn_ONCV_PBE-1.1_r.upf Type: application/octet-stream Size: 398785 bytes Desc: not available URL: From salazar at physics.utoronto.ca Wed Mar 9 11:26:56 2016 From: salazar at physics.utoronto.ca (Cuauhtemoc Salazar) Date: Wed, 9 Mar 2016 05:26:56 -0500 Subject: [Wannier] pw2wannier90 runtime error at file = 'sn.nnkp' In-Reply-To: References: Message-ID: Dear Shu-Ting and General Audience, Shu-Ting, thank you very much for your comments and for sharing with me your NCPP file, it is very kind of you. Using your file, I have run the relaxation and plane wave convergence. In the attached figure I compare both the PAW and NCPP band structures. They have a good match at low energies around the Fermi level, which is what I am interested in, and both give band gaps similar to what is reported in the literature. However, there are differences at 2eV, and beyond. I do not expect perfect match, since they come from different pseudo potentials, but I wonder if this ??bandstructure check?? is good enough to trust your NCPP file, given that I am only interested in energies around +/- 1eV around the Fermi level. In regard to the purpose of my Wannier calculation, I wish to obtain a few MLWF?s around the band gap, and then construct a Wannier-tight-binding model for optical properties. The idea is to compare this Wannier model with another one we already have. Then as a first step I should obtain the .xsf files and this is where I am stuck. Using the NCPP scheme, I get the following error from pw2wannier90 : error # 1 write_unk not implemented with ncls From other posts in this forum, it seems that plotting the MLWFs is NOT implemented for SOC (correct?), but it is indeed possible to compute the MLWF?s, as it is done in example17 ( I ran it successfully). Following this example17, I tried to get the MLWF and their spreads (write_unk = .false., wannier_plot = false, plot_bands=false), but then I get this other error: Found a mismatch in sn.eig Wanted band : 21 found band : 1 Wanted kpoint: 1 found kpoint: 2 A common cause of this error is using the wrong number of bands. Check your input files. If your pseudopotentials have shallow core states remember to account for these electrons. Exiting....... param_read: mismatch in sn.eig I inspected the input files but can?t figure out what is causing this mismatch (nbnd in pwscf and num_bands in .win are the same). Would this be related to the fact that the NCPP includes those d-electrons? Thanks, Temok PhD Candidate University of Toronto > On Mar 8, 2016, at 01:00, Shu-Ting Pi wrote: > > Hello Cuauhtemoc, > > You didn't provide enough information to figure out your problems. I just > list a few suggestions. > > To perform a SOC wanniersation using QE, beware of the following things: > > 1. You MUST use norm-conserving pseudopotential (NCPP) in QE / W90 inferface. > NCPP with SOC is not provided in most cases. So you have to generate by yourself. > I guess you are not familiar with pseudopotential generation, so I have generated > one (using the optimized norm conserving Vanderbilt pseudopotential) for you. I'm > not sure if it works. You should have a benchmark calculation. > > If you still want to use QE as your major platform, make sure you have your own > tool to generate NCPP with SOC. > > 2. You can also use other free ab initio software to perform wannier calculation, e.g. > abinit. They usually provide PAW compatible w90 interface. However, as far as > I know, only QE is always interfaced with the latest w90 (currently v2.0) which > means you will not be able to get several properties, e.g. spin, in wannier calculation > if you use other ab initio softwares. > > Therefore, I will still recommend you to learn QE, but you will need to generate > NCPP by yourself. Google it. > > 3. For most systems, you should assign the projection instead of random projection. > Random project only works for simple systems. I don't think your case work for that. > > 4. Reference ex.17 in the tutorial to make sure you did each step correctly. > > Hopefully it helps ! > > ---- > Shu-Ting Pi > Postdoctoral Researcher > University of California, Irvine. > > > On Mon, Mar 7, 2016 at 9:14 PM, Cuauhtemoc Salazar > wrote: > Dear All, > > I am facing the following error > At line 886 of file pw2wannier90.f90 (unit = 99, file = 'sn.nnkp') > Fortran runtime error: Bad integer for item 1 in list input > > I am using > PW2WANNIER v.5.3.0 (svn rev. 11974) > PWSCF v.5.3.0 (svn rev. 11974) > Wannier90 Release: 2.0.1 (2nd April 2015) > > and Wannier90 got build automatically during the build of the espresso suite. > > I wish to compute > ? MLWF?s and > ? the wannier-Interpolated bandstructure > for stanene, a monolayer of Sn atoms, including spin-orbit effects. Although the band gap of this system is at K, the gap at Gamma depends significantly on whether or not the d-electrons of Sn are included as valence electrons (i.e., Z valence =14). I could not find norm-conserving pseudo potentials with these characteristics, hence I am using PAW. > > As an initial step, using espresso?s pwscf, I got well converged structural and plane wave parameters, and a bandstructure in agreement with the literature. > > The scf and nscf input files have > lspinorb = true > noncolin = true > > In regard to wannier90, besides the basic set up, the .win file includes: > spinors = true > guiding_centres = true > wannier_plot = true > bands_plot = true > > Begin Projections > random > End Projections > (There are two atoms per unit cell) > > Similar errors were reported in the forum due to a mismatch between the homogeneous k-grid used in the nscf and the .win files, but in my case this is OK, they are the same (generated with w90/utility/kmesh.pl ) > > The pw2wann file is simply: > &inputpp > prefix='sn' > seedname = 'sn' > write_unk = true > outdir='./work/' > / > > Could this error be because I am either adding or missing a keyword in my input files? > > I would appreciate your advice on this, > With regards, > Temok > > PhD Candidate > University of Toronto > > > > _______________________________________________ > 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: -------------- next part -------------- A non-text attachment was scrubbed... Name: bandsPAW-zoom_wide.pdf Type: application/pdf Size: 10570 bytes Desc: not available URL: -------------- next part -------------- An HTML attachment was scrubbed... URL: From salazar at physics.utoronto.ca Wed Mar 9 18:51:34 2016 From: salazar at physics.utoronto.ca (Cuauhtemoc Salazar) Date: Wed, 9 Mar 2016 12:51:34 -0500 Subject: [Wannier] pw2wannier90 runtime error at file = 'sn.nnkp' In-Reply-To: References: Message-ID: <9C9C7817-D290-48A8-BA56-C7C1AD0FCD18@physics.utoronto.ca> Dear All, I?d like to tell that the error I reported in this thread is solved. There was a problem in my .win file: num_bands was set equal to the number of bands in the abinitio nscf run, but it should be set to the actual number of bands passed to wannier90.x. Since I am using exclude_bands, the correct value for num_bands is nbnd_nscf minus the total number of excluded bands. The wannierization now runs till completion. I might keep posting more questions about this calculation, but I think I should close the topic of this thread. Dear Shu-Ting, I still wonder if you, or someone else, would have any comments on whether my simple ?bandstructure benchmark" of your NCPP would be satisfactory (attached figure in my previous post on this thread). Thanks a lot, Temok > On Mar 9, 2016, at 05:26, Cuauhtemoc Salazar wrote: > > Dear Shu-Ting and General Audience, > > Shu-Ting, thank you very much for your comments and for sharing with me your NCPP file, it is very kind of you. Using your file, I have run the relaxation and plane wave convergence. In the attached figure I compare both the PAW and NCPP band structures. They have a good match at low energies around the Fermi level, which is what I am interested in, and both give band gaps similar to what is reported in the literature. However, there are differences at 2eV, and beyond. I do not expect perfect match, since they come from different pseudo potentials, but I wonder if this ??bandstructure check?? is good enough to trust your NCPP file, given that I am only interested in energies around +/- 1eV around the Fermi level. > > In regard to the purpose of my Wannier calculation, I wish to obtain a few MLWF?s around the band gap, and then construct a Wannier-tight-binding model for optical properties. The idea is to compare this Wannier model with another one we already have. Then as a first step I should obtain the .xsf files and this is where I am stuck. Using the NCPP scheme, I get the following error > from pw2wannier90 : error # 1 > write_unk not implemented with ncls > > From other posts in this forum, it seems that plotting the MLWFs is NOT implemented for SOC (correct?), but it is indeed possible to compute the MLWF?s, as it is done in example17 ( I ran it successfully). > > Following this example17, I tried to get the MLWF and their spreads (write_unk = .false., wannier_plot = false, plot_bands=false), but then I get this other error: > > Found a mismatch in sn.eig > Wanted band : 21 found band : 1 > Wanted kpoint: 1 found kpoint: 2 > > A common cause of this error is using the wrong > number of bands. Check your input files. > If your pseudopotentials have shallow core states remember > to account for these electrons. > > Exiting....... > param_read: mismatch in sn.eig > > > I inspected the input files but can?t figure out what is causing this mismatch (nbnd in pwscf and num_bands in .win are the same). Would this be related to the fact that the NCPP includes those d-electrons? > > Thanks, > Temok > > PhD Candidate > University of Toronto > > > > > > > > > > > > >> On Mar 8, 2016, at 01:00, Shu-Ting Pi > wrote: >> >> Hello Cuauhtemoc, >> >> You didn't provide enough information to figure out your problems. I just >> list a few suggestions. >> >> To perform a SOC wanniersation using QE, beware of the following things: >> >> 1. You MUST use norm-conserving pseudopotential (NCPP) in QE / W90 inferface. >> NCPP with SOC is not provided in most cases. So you have to generate by yourself. >> I guess you are not familiar with pseudopotential generation, so I have generated >> one (using the optimized norm conserving Vanderbilt pseudopotential) for you. I'm >> not sure if it works. You should have a benchmark calculation. >> >> If you still want to use QE as your major platform, make sure you have your own >> tool to generate NCPP with SOC. >> >> 2. You can also use other free ab initio software to perform wannier calculation, e.g. >> abinit. They usually provide PAW compatible w90 interface. However, as far as >> I know, only QE is always interfaced with the latest w90 (currently v2.0) which >> means you will not be able to get several properties, e.g. spin, in wannier calculation >> if you use other ab initio softwares. >> >> Therefore, I will still recommend you to learn QE, but you will need to generate >> NCPP by yourself. Google it. >> >> 3. For most systems, you should assign the projection instead of random projection. >> Random project only works for simple systems. I don't think your case work for that. >> >> 4. Reference ex.17 in the tutorial to make sure you did each step correctly. >> >> Hopefully it helps ! >> >> ---- >> Shu-Ting Pi >> Postdoctoral Researcher >> University of California, Irvine. >> >> >> On Mon, Mar 7, 2016 at 9:14 PM, Cuauhtemoc Salazar > wrote: >> Dear All, >> >> I am facing the following error >> At line 886 of file pw2wannier90.f90 (unit = 99, file = 'sn.nnkp') >> Fortran runtime error: Bad integer for item 1 in list input >> >> I am using >> PW2WANNIER v.5.3.0 (svn rev. 11974) >> PWSCF v.5.3.0 (svn rev. 11974) >> Wannier90 Release: 2.0.1 (2nd April 2015) >> >> and Wannier90 got build automatically during the build of the espresso suite. >> >> I wish to compute >> ? MLWF?s and >> ? the wannier-Interpolated bandstructure >> for stanene, a monolayer of Sn atoms, including spin-orbit effects. Although the band gap of this system is at K, the gap at Gamma depends significantly on whether or not the d-electrons of Sn are included as valence electrons (i.e., Z valence =14). I could not find norm-conserving pseudo potentials with these characteristics, hence I am using PAW. >> >> As an initial step, using espresso?s pwscf, I got well converged structural and plane wave parameters, and a bandstructure in agreement with the literature. >> >> The scf and nscf input files have >> lspinorb = true >> noncolin = true >> >> In regard to wannier90, besides the basic set up, the .win file includes: >> spinors = true >> guiding_centres = true >> wannier_plot = true >> bands_plot = true >> >> Begin Projections >> random >> End Projections >> (There are two atoms per unit cell) >> >> Similar errors were reported in the forum due to a mismatch between the homogeneous k-grid used in the nscf and the .win files, but in my case this is OK, they are the same (generated with w90/utility/kmesh.pl ) >> >> The pw2wann file is simply: >> &inputpp >> prefix='sn' >> seedname = 'sn' >> write_unk = true >> outdir='./work/' >> / >> >> Could this error be because I am either adding or missing a keyword in my input files? >> >> I would appreciate your advice on this, >> With regards, >> Temok >> >> PhD Candidate >> University of Toronto >> >> >> >> _______________________________________________ >> 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 pipidog at gmail.com Wed Mar 9 20:09:10 2016 From: pipidog at gmail.com (Shu-Ting Pi) Date: Wed, 9 Mar 2016 11:09:10 -0800 Subject: [Wannier] pw2wannier90 runtime error at file = 'sn.nnkp' In-Reply-To: <9C9C7817-D290-48A8-BA56-C7C1AD0FCD18@physics.utoronto.ca> References: <9C9C7817-D290-48A8-BA56-C7C1AD0FCD18@physics.utoronto.ca> Message-ID: Hello CS, I checked your band structure, i think it is very good enough. NCPP is usually less accurate than PAW, but your bands fit very well. When it comes to wannierize, there will be much larger errors. So the slightly difference between your NCPP and PAW in high energy really doesn't matter. You should just focus on bands around Ef. If u really want improve your NCPP calculation, u can try to increase ecut in your NCPP calculation. Typically, PAW requires around 350-450eV. USPP around 450-550eV. NCPP around 550 - 650 eV are reasonable choices. But it is not guaranteed. Best, Shu-Ting On Mar 9, 2016 9:51 AM, "Cuauhtemoc Salazar" wrote: > Dear All, > > I?d like to tell that the error I reported in this thread is solved. > > There was a problem in my .win file: num_bands was set equal to the > number of bands in the abinitio nscf run, but it should be set to the > actual number of bands passed to wannier90.x. Since I am using > exclude_bands, the correct value for num_bands is nbnd_nscf minus the total > number of excluded bands. > > The wannierization now runs till completion. I might keep posting more > questions about this calculation, but I think I should close the topic of > this thread. > > Dear Shu-Ting, I still wonder if you, or someone else, would have any > comments on whether my simple ?bandstructure benchmark" of your NCPP would > be satisfactory (attached figure in my previous post on this thread). > > Thanks a lot, > Temok > > > > On Mar 9, 2016, at 05:26, Cuauhtemoc Salazar > wrote: > > Dear Shu-Ting and General Audience, > > Shu-Ting, thank you very much for your comments and for sharing with me > your NCPP file, it is very kind of you. Using your file, I have run the > relaxation and plane wave convergence. In the attached figure I compare > both the PAW and NCPP band structures. They have a good match at low > energies around the Fermi level, which is what I am interested in, and both > give band gaps similar to what is reported in the literature. However, > there are differences at 2eV, and beyond. I do not expect perfect match, > since they come from different pseudo potentials, but I wonder if this > ??bandstructure check?? is good enough to trust your NCPP file, given that > I am only interested in energies around +/- 1eV around the Fermi level. > > In regard to the purpose of my Wannier calculation, I wish to obtain a few > MLWF?s around the band gap, and then construct a Wannier-tight-binding > model for optical properties. The idea is to compare this Wannier model > with another one we already have. Then as a first step I should obtain the > .xsf files and this is where I am stuck. Using the NCPP scheme, I get the > following error > from pw2wannier90 : error # 1 > write_unk not implemented with ncls > > From other posts in this forum, it seems that plotting the MLWFs is NOT > implemented for SOC (correct?), but it is indeed possible to compute the > MLWF?s, as it is done in example17 ( I ran it successfully). > > Following this example17, I tried to get the MLWF and their spreads (write_unk > = .false., wannier_plot = false, plot_bands=false), but then I get this > other error: > > Found a mismatch in sn.eig > Wanted band : 21 found band : 1 > Wanted kpoint: 1 found kpoint: 2 > > A common cause of this error is using the wrong > number of bands. Check your input files. > If your pseudopotentials have shallow core states remember > to account for these electrons. > > Exiting....... > param_read: mismatch in sn.eig > > > I inspected the input files but can?t figure out what is causing this > mismatch (nbnd in pwscf and num_bands in .win are the same). Would this > be related to the fact that the NCPP includes those d-electrons? > > Thanks, > Temok > > PhD Candidate > University of Toronto > > > > > > > > > > > > > On Mar 8, 2016, at 01:00, Shu-Ting Pi wrote: > > Hello Cuauhtemoc, > > You didn't provide enough information to figure out your problems. I just > list a few suggestions. > > To perform a SOC wanniersation using QE, beware of the following things: > > 1. You MUST use norm-conserving pseudopotential (NCPP) in QE / W90 > inferface. > NCPP with SOC is not provided in most cases. So you have to generate > by yourself. > I guess you are not familiar with pseudopotential generation, so I > have generated > one (using the optimized norm conserving Vanderbilt pseudopotential) > for you. I'm > not sure if it works. You should have a benchmark calculation. > > If you still want to use QE as your major platform, make sure you have > your own > tool to generate NCPP with SOC. > > 2. You can also use other free ab initio software to perform wannier > calculation, e.g. > abinit. They usually provide PAW compatible w90 interface. However, > as far as > I know, only QE is always interfaced with the latest w90 (currently > v2.0) which > means you will not be able to get several properties, e.g. spin, in > wannier calculation > if you use other ab initio softwares. > > Therefore, I will still recommend you to learn QE, but you will need > to generate > NCPP by yourself. Google it. > > 3. For most systems, you should assign the projection instead of random > projection. > Random project only works for simple systems. I don't think your case > work for that. > > 4. Reference ex.17 in the tutorial to make sure you did each step > correctly. > > Hopefully it helps ! > > ---- > Shu-Ting Pi > Postdoctoral Researcher > University of California, Irvine. > > > On Mon, Mar 7, 2016 at 9:14 PM, Cuauhtemoc Salazar < > salazar at physics.utoronto.ca> wrote: > >> Dear All, >> >> I am facing the following error >> At line 886 of file pw2wannier90.f90 (unit = 99, file = >> 'sn.nnkp') >> Fortran runtime error: Bad integer for item 1 in list input >> >> I am using >> PW2WANNIER v.5.3.0 (svn rev. 11974) >> PWSCF v.5.3.0 (svn rev. 11974) >> Wannier90 Release: 2.0.1 (2nd April 2015) >> >> and Wannier90 got build automatically during the build of the espresso >> suite. >> >> I wish to compute >> ? MLWF?s and >> ? the wannier-Interpolated bandstructure >> for stanene, a monolayer of Sn atoms, including spin-orbit effects. >> Although the band gap of this system is at K, the gap at Gamma depends >> significantly on whether or not the d-electrons of Sn are included as >> valence electrons (i.e., Z valence =14). I could not find norm-conserving >> pseudo potentials with these characteristics, hence I am using PAW. >> >> As an initial step, using espresso?s pwscf, I got well converged >> structural and plane wave parameters, and a bandstructure in agreement with >> the literature. >> >> The scf and nscf input files have >> lspinorb = true >> noncolin = true >> >> In regard to wannier90, besides the basic set up, the .win file includes: >> spinors = true >> guiding_centres = true >> wannier_plot = true >> bands_plot = true >> >> Begin Projections >> random >> End Projections >> (There are two atoms per unit cell) >> >> Similar errors were reported in the forum due to a mismatch between the >> homogeneous k-grid used in the nscf and the .win files, but in my case this >> is OK, they are the same (generated with w90/utility/kmesh.pl) >> >> The pw2wann file is simply: >> &inputpp >> prefix='sn' >> seedname = 'sn' >> write_unk = true >> outdir='./work/' >> / >> >> Could this error be because I am either adding or missing a keyword in my >> input files? >> >> I would appreciate your advice on this, >> With regards, >> Temok >> >> PhD Candidate >> University of Toronto >> >> >> >> _______________________________________________ >> 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 dibyendu.bkp at gmail.com Fri Mar 11 08:05:11 2016 From: dibyendu.bkp at gmail.com (Dibyendu Dey) Date: Fri, 11 Mar 2016 12:35:11 +0530 Subject: [Wannier] Error in Calculating P-DOS Message-ID: ??Dear Wannier90 users, I wanted to calculate the orbital projected density of states (PDOS) by postw90.x. I have added the following lines to the case.win file to calculate the dos. (i) dos = .true. (ii) dos_kmesh = 25 (iiI) dos_project = 1,2,3 .. Rest of the inputs are kept as it is. Whenever the number of dos_project equals to num_wann (number of wannier functions) I get the total dos. But when number of dos_project is less than num_wann the following error appears. forrtl: severe (174): SIGSEGV, segmentation fault occurred and hence I am not able to calculate the orbital projected DOS. ? I am attaching the case.win file with this email. I would be glad if anybody can help me in this regard. Thanks, Dibyendu -- Dibyendu Dey Research Scholar Department of Physics Indian Institute of Technology Kharagpur Kharagpur-721302 West Bengal India Ph: +91-8017576744 Alternate Email: *dibyendu at phy.iitkgp.ernet.in * -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: wanSr2.win Type: application/octet-stream Size: 41932 bytes Desc: not available URL: From salazar at physics.utoronto.ca Mon Mar 14 07:48:11 2016 From: salazar at physics.utoronto.ca (Cuauhtemoc Salazar) Date: Mon, 14 Mar 2016 02:48:11 -0400 Subject: [Wannier] What is a good value for final spread? Message-ID: <11AF1AE9-1A86-4B6D-9F5E-1C52D0903CB0@physics.utoronto.ca> Dear All, I wonder if someone could if tell me if having MLWF?s with spreads between 5 and 8 Angs^2 is considered insufficiently localized for further computation of physical properties. I have let run the wannierization for num_iter in the order of few thousands and the MLWF's don?t get more localized (indeed, the spreads reach convergence with a few hundred iterations). I think my initial guess for the projections is reasonable, since it is based on the orbital character of the bands I included in the Wannierization. As a check, I got the Wannier-interpolated bandstructure and it is in good agreement with the ab-initio bands. DETAILS: I have computed MLWF for stanene, a monolayer of Tin atoms (Z=50), including spin-orbit coupling and d-electrons in the valence (Z_ion=14), using NCPP -Vanderbilt pseudo potentials. The lattice and plane wave parameters were carefully relaxed / converged, using the expresso suite. The disentanglement convergence criteria is satisfied after about 500 iterations, with a Final Omega_I 45.08612336 (Ang^2) The Wannierization ends with a Final State WF centre and spread 1 ( 2.664805, -0.000003, 0.419178 ) 4.67225286 WF centre and spread 2 ( 2.664807, -0.000002, 0.419224 ) 4.67237620 WF centre and spread 3 ( 1.748739, 1.587314, -0.120711 ) 7.50851491 WF centre and spread 4 ( 1.748760, 1.587282, -0.120730 ) 7.50791412 WF centre and spread 5 ( 1.748742, 3.028131, -0.120725 ) 7.50859427 WF centre and spread 6 ( 1.748763, 3.028160, -0.120744 ) 7.50800753 WF centre and spread 7 ( 0.499489, 2.307780, -0.120057 ) 7.51866504 WF centre and spread 8 ( 0.499439, 2.307777, -0.120072 ) 7.51823175 Sum of centres and spreads ( 13.323545, 13.846439, 0.115362 ) 54.41455668 Spreads (Ang^2) Omega I = 45.086123364 ================ Omega D = 2.035781370 Omega OD = 7.292651945 Final Spread (Ang^2) Omega Total = 54.414556679 ########## The wannier90 input file includes spinors = true dis_num_iter = 900 ! needs about 500 num_iter = 5000 ! 5,000 guiding_centres = true Begin Projections Sn1: pz ! one orbital Sn2: sp2 ! three orbitals End Projections ! since we have spin, the number of projections is num_wann/2 = 4 I am using PWSCF v.5.3.0 and wannier90 2.0.1. With regards, Cuauhtemoc Salazar PhD Candidate University of Toronto From 12307110406 at fudan.edu.cn Mon Mar 14 13:18:32 2016 From: 12307110406 at fudan.edu.cn (=?UTF-8?B?5p2o5pmf56W6?=) Date: Mon, 14 Mar 2016 20:18:32 +0800 (GMT+08:00) Subject: [Wannier] How to use wannier-kslice-curv to calculate chern number Message-ID: <2dcdfbd6.a45.15375103e3f.Coremail.12307110406@fudan.edu.cn> I am computing the berry curvature and chern number of a 2D material. Below is part of my wannier.win: #berry=true #berry_task=ahc #berry_kmesh=25 25 1 fermi_energy=-2.423600000000 berry_curv_unit=ang2 kpath=false #kpath_task=bands+curv #kpath_bands_colour=spin #kpath_num_points=1000 kslice=true kslice_task=curv+fermi_lines kslice_corner=0.0 0.0 0.0 kslice_b1=1.0 0.0 0.0 kslice_b2=0.0 1.0 0.0 kslice_2dkmesh=200 200 Below is part of the wannier.wpout: ------ SYSTEM ------ Lattice Vectors (Ang) a_1 5.767388 0.000000 0.000000 a_2 -2.883694 4.994704 0.000000 a_3 0.000000 0.000000 14.349700 Unit Cell Volume: 413.36313 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.089434 0.628985 0.000000 b_2 0.000000 1.257969 0.000000 b_3 0.000000 0.000000 0.437862 After running postw90, I get wannier-kslice-curv.dat. I believe the three rows in this file is berry curvature on x,y,z direction respectively. According to the definition of Chern number, C=(SumCurv*Sbz)/(kmesh1*kmesh2*2*pi),where SunCurv is the sum of all berry curvature in certain row. Sbz is the area of the first BZ, kmesh1*kmesh2 is the multiplication of the two number in kslice_2dkmesh. However, I cannot get an integer. This material is an insulator so its chern number must be an integer. I sumed all data in each row of wannier-kslice-curv.dat and below is the result. berry = 1.0e+003 * 0.0004 0.0010 -3.9866 Chern number of this system should be -2. Does anyone know how to compute chern number with wannier90? Thank you very much for your help! -- Department of Physics, Fudan University Shengqi Yang Tel: (+86)18817873184 From a.mostofi at imperial.ac.uk Wed Mar 23 17:19:04 2016 From: a.mostofi at imperial.ac.uk (Mostofi, Arash) Date: Wed, 23 Mar 2016 16:19:04 +0000 Subject: [Wannier] Initial projection wannier centers (symmetry adapted wannier functions) In-Reply-To: References: Message-ID: <8DE9FF0A-F0F2-4BB5-AB73-9E6805D38033@ic.ac.uk> Dear Tobias, In general you would need to apply constraints, either to the symmetry of the WFs (as in the work of Sakuma that you mention below), of by explicitly constraining the centres (as proposed in a recent paper by Marianetti et al, http://journals.aps.org/prb/abstract/10.1103/PhysRevB.90.165125). Unfortunately, neither approach is implemented in the main code at present. Best wishes, Arash ? Arash Mostofi ? www.mostofigroup.org Reader in Theory and Simulation of Materials Imperial College London Director, Thomas Young Centre @Imperial On 17 Dec 2015, at 14:31, Tobias Frank > wrote: Dear wannier90 users, I currently try to wannierize MoS2, which has a disconnected band manifold of 11 bands (5 Mo d orbitals and 2*3 S p orbitals). *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | Mo 1 0.33333 0.66667 0.50000 | -0.00000 1.84059 12.50000 | | S 1 0.66667 0.33333 0.56240 | 1.59400 0.92030 14.05992 | | S 2 0.66667 0.33333 0.43760 | 1.59400 0.92030 10.94008 | *----------------------------------------------------------------------------* The goal is to get a symmetric tight-binding Hamiltonian (_hr.dat) out of the calculation. The scheme I use is to project onto atomic orbitals without any maximal localization iteration applied ("symmetry adapted wannier functions") and guiding centers are turned on. My initial (and final) state reads: projections:Mo:d, S:p Initial State WF centre and spread 1 ( -0.000000, 1.840629, 12.500000 ) 1.65212451 WF centre and spread 2 ( -0.000000, 1.797275, 12.500000 ) 1.88788741 WF centre and spread 3 ( -0.000000, 1.883825, 12.500000 ) 1.88514896 WF centre and spread 4 ( -0.000000, 1.744405, 12.500000 ) 1.79754077 WF centre and spread 5 ( -0.000000, 1.936664, 12.500000 ) 1.79758431 WF centre and spread 6 ( 1.594000, 0.920313, 14.121223 ) 1.69614206 WF centre and spread 7 ( 1.594000, 0.932663, 14.015563 ) 1.56344882 WF centre and spread 8 ( 1.594000, 0.908001, 14.015556 ) 1.56201127 WF centre and spread 9 ( 1.594000, 0.920313, 10.878777 ) 1.69614206 WF centre and spread 10 ( 1.594000, 0.932663, 10.984437 ) 1.56344882 WF centre and spread 11 ( 1.594000, 0.908001, 10.984444 ) 1.56201127 Sum of centres and spreads ( 9.564000, 14.724751,137.500000 ) 18.66349025 This yields a very good description of the band structure, but why are the initial projections not exactly at the atomic sites, where I specified them to be? This slight asymmetry reflects also in the tight-binding matrix elements, where I would like to have symmetric ones. Could you give me a hint how to get the wannier centers at the atomic positions? I am aware about the publication of Sakuma ("Symmetry-adapted Wannier functions in the maximal localization procedure"). I am using Quantum Espresso, where it is not implemented. Is there any work on the way? Thank you very much, Tobias Frank PhD student Universit?t Regensburg _______________________________________________ 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 varadharajan.srinivasan at gmail.com Sun Mar 27 20:08:23 2016 From: varadharajan.srinivasan at gmail.com (Varadharajan Srinivasan) Date: Sun, 27 Mar 2016 23:38:23 +0530 Subject: [Wannier] pw2wannier90.x terminates after Amn calculation Message-ID: Dear all, I am facing a very frustrating problem whose origin has been eluding me. I am trying to compute MLWF for a double perovskite system which is a ferrimagnetic insulator. I start by doing an nscf with 9x9x9 k-mesh, then a wannier90,x -pp to generate the nntp file and then a pw2wannier90,x. Here it computes the Amn matrix and then starts the computation of the M matrix but crashes without any error message. I've tried it several times on 64 to 128 processors (with upto 512 GB memory available in the nodes) and get the same problem. I even tried reducing the k-mesh to 8x8x8 but in vain. I attach the win and pw2wan input files below (for the 8x8x8 k-mesh). I would be very grateful if someone can help me figure out what is going wrong here. I am using version 2.0.0 of wannier90 along with qe-5.1 (an older version but currently the more functional one on our cluster). Thanks, Vardha. IISER Bhopal, India. input file for wannier90.x --------------------------------- num_bands = 114 num_wann = 114 #bands_plot = true #bands_num_points = 300 #bands_plot_project : 50-59 #dis_win_max = 14.0d0 #dis_froz_max = 11.0d0 #dis_num_iter = 1000 num_iter = 1000 mp_grid = 8 8 8 #dis_mix_ratio = 1.0 translate_home_cell = .true. write_xyz = .true. begin atoms_frac Ca 0.984432491 0.048477445 0.251191257 Ca -0.484432582 0.548477537 0.248808687 Zn -1.030301130 0.088960360 -0.255530584 Zn 0.530301078 0.588959551 0.755530723 Fe1 0.493555846 0.019726928 -0.001347745 Os2 -0.001156021 0.494716020 0.001621897 Os3 0.501155940 -0.005284076 0.498378116 Fe4 0.006444193 0.519726859 0.501346598 O 0.099365991 0.461218172 0.245396389 O 0.400633937 0.961218157 0.254603761 O -0.122487446 -0.515716414 -0.245277892 O 0.622487602 -0.015716357 0.745278021 O 0.710098763 0.285077220 0.055774606 O -0.210098933 0.785077075 0.444225230 O -0.693931902 -0.334335687 -0.049331190 O 0.193932221 0.165664570 0.549331614 O 0.175100402 0.178285762 0.950125464 O 0.324899469 0.678285872 -0.450124955 O -0.196387210 -0.226409454 -0.945282994 O 0.696387291 0.273590460 0.445282996 end atoms_frac begin projections random end projections begin unit_cell_cart bohr 10.19148602 0.0 0.0 0.0 10.4093715322 0.0 0.0 0.0 14.54694742342 end unit_cell_cart begin kpoints <....512 points here generated by kmesh.pl ...> end kpoints pw2wannier90 input file ------------------------------- &inputpp outdir = '/scratch/vardha/czfos/' prefix = 'CFOS' seedname = 'czfos_up' spin_component = 'up' write_mmn = .true. write_amn = .true. write_unk = .false. / pw2wannier90 output (last 20 lines) --------------------------------------- 501 502 503 504 505 506 507 508 509 510 511 512 AMN calculated --------------- *** Compute M --------------- APPLICATION TERMINATED WITH THE EXIT STRING: Killed (signal 9) -------------- next part -------------- An HTML attachment was scrubbed... URL: From zaldolam at email.uark.edu Thu Mar 31 23:00:34 2016 From: zaldolam at email.uark.edu (Zeina Salman) Date: Thu, 31 Mar 2016 16:00:34 -0500 Subject: [Wannier] quantum conductance and band structures Message-ID: Dear users and developers, I have been using wannier90. v1.2 for a while. I have run many examples in the tutorial and other papers to make sure that I have good understanding. I have focused recently on CNT, graphene, and other carbon based materials as they are related to my research. However, I realize that I still face some issues sometimes that might be related to misunderstanding some concepts. My first question is that why do I see straight bands (lines) when plotting the band structure of a system? Are these valance bands besides having the conduction bands? Is there a problem with the projections that I am choosing or the system itself? What can be the reason for having these bands as straight lines? My second question is why does the quantum conductance plot has kind of spikes at specific energy values, while it has zero values at others? I understand it depends on the system, its electronic properties, etc. I tried to run the calculations for systems in published papers as a way to confirm mine. However, I do not get continuous values for the quantum conductance as the published ones when I run the calculations for the same system as theirs. Is it because of different methods of calculations? I am totally confused although I realize it is quantum conductance not classical conductance. Here is the link to one paper: Kindly, have a look at figure (4). http://www.ncbi.nlm.nih.gov/pubmed/21406839 Last question is there any formula that I can use to calculate the current from the quantum conductance? If so, what is it? I know that conductance and current are related, but I am not sure about the quantum conductance vs energy obtained using wannier90 codes. Would you please help me with it? Any feedback and comments are greatly appreciated. My questions may seem to you viral and basics, but I need your help with them as I am working on something that I do not have the required background in it. Feel free to advice and suggest anything because I am willing to understand what I am doing. Apologies for the long email and many thanks in advance I appreciate your time Zeina Below are my scf and win input files for a system on 16 carbon atoms forming a linear chain. Also, the attached file is an image that shows the quantum conductance. *scf.in * &CONTROL calculation = 'scf', restart_mode= 'from_scratch', verbosity = 'high' pseudo_dir = '/share/apps/espresso/espresso-5.1/wannier90-1.2/pseudo', outdir = './', prefix = '16cc', tstress = .f., tprnfor = .t., / &SYSTEM ibrav = 0, cosbc = 0., cosac = 0., cosab = 0., nat = 16, ntyp = 1, ecutwfc = 30., ecutrho = 240., occupations = 'smearing', smearing = 'gauss', degauss = 0.03, nspin = 1, / &ELECTRONS mixing_beta = 0.4 electron_maxstep = 1000, conv_thr = 1.D-10, / CELL_PARAMETERS {angstrom} 20.458886621 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.000000000 25.000000000 ATOMIC_SPECIES C 12.0107 C.pbe-rrkjus.UPF ATOMIC_POSITIONS (angstrom) C -14.491185639 2.648257939 0.505011814 C -13.212548441 2.639140677 0.504993925 C -11.934057148 2.631250135 0.505001124 C -10.655273151 2.628096695 0.504983717 C -9.376861524 2.629562369 0.505014056 C -8.098078606 2.636882829 0.504994802 C -6.819628629 2.647859469 0.504997196 C -5.541017166 2.657794809 0.505001284 C -4.262199583 2.666003307 0.505000350 C -2.983358631 2.674866294 0.504996410 C -1.704642031 2.682927649 0.505005747 C -0.425711088 2.686224288 0.504970561 C 0.852918441 2.684017937 0.504994114 C 2.131876861 2.677086156 0.504990800 C 3.410495116 2.666998386 0.505016462 C 4.689291674 2.657031063 0.505027639 K_POINTS {automatic} 8 1 1 0 0 0 *win.in * num_bands = 100 num_wann = 80 num_iter = 100 dis_num_iter = 100 dis_win_max = 8.0 dis_froz_max = 3.5 dis_froz_min = -8.0 guiding_centres = .true. mp_grid = 8 1 1 iprint = 2 num_dump_cycles = 100 num_print_cycles = 10 transport = true transport_mode = bulk one_dim_axis = x dist_cutoff = 5.5 tran_win_min = -8.5 tran_win_max = 8.5 tran_energy_step = 0.01 fermi_energy = -5.0792 dist_cutoff_mode = one_dim translation_centre_frac = 0.0 0.0 0.0 bands_plot = true bands_plot_format = gnuplot !search_shells = 50 begin kpoint_path G 0.00000 0.00000 0.00000 F 0.12500 0.00000 0.00000 F 0.12500 0.00000 0.00000 Q 0.25000 0.00000 0.00000 Q 0.25000 0.00000 0.00000 Z 0.35000 0.00000 0.00000 Z 0.35000 0.00000 0.00000 W 0.50000 0.00000 0.00000 W 0.50000 0.00000 0.00000 B 0.75000 0.00000 0.00000 end kpoint_path begin projections C:sp3;pz end projections begin unit_cell_cart Ang 20.458886621 0.000000000 0.000000000 0.000000000 25.000000000 0.000000000 0.000000000 0.000000000 25.000000000 end unit_cell_cart begin atoms_cart Ang C -14.491185639 2.648257939 0.505011814 C -13.212548441 2.639140677 0.504993925 C -11.934057148 2.631250135 0.505001124 C -10.655273151 2.628096695 0.504983717 C -9.376861524 2.629562369 0.505014056 C -8.098078606 2.636882829 0.504994802 C -6.819628629 2.647859469 0.504997196 C -5.541017166 2.657794809 0.505001284 C -4.262199583 2.666003307 0.505000350 C -2.983358631 2.674866294 0.504996410 C -1.704642031 2.682927649 0.505005747 C -0.425711088 2.686224288 0.504970561 C 0.852918441 2.684017937 0.504994114 C 2.131876861 2.677086156 0.504990800 C 3.410495116 2.666998386 0.505016462 C 4.689291674 2.657031063 0.505027639 end atoms_cart Begin KPoints 0.00000000 0.00000000 0.00000000 0.12500000 0.00000000 0.00000000 0.25000000 0.00000000 0.00000000 0.37500000 0.00000000 0.000800000 0.50000000 0.00000000 0.00000000 0.62500000 0.00000000 0.00000000 0.75000000 0.00000000 0.00000000 0.87500000 0.00000000 0.00000000 End KPoints -- Zeina Salman PhD Candidate Microelectronics and Photonics Graduate Program University of Arkansas Fayetteville, AR 72701 Office: PHYS 244 Email: zaldolam at email.uark.edu -------------- next part -------------- An HTML attachment was scrubbed... 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