From sharmajncasr at gmail.com Tue Feb 3 05:58:15 2015 From: sharmajncasr at gmail.com (SRKC Sharma Yamijala) Date: Tue, 3 Feb 2015 10:28:15 +0530 Subject: [Wannier] Error reading .eig file Message-ID: baruo3.eig Dear Wannier developer, Wannier90 is complaining against reading the .eig file. I couldn't find any mistake in my calculation. Even I have added spaces between columns in the eig file but couldn't find any reason for the error. Could you please help me in this regard. Below I have given the error and I have attached input and *.eig files for your reference. If needed please let me know, I will try to upload the *.amn and *mmn files (mmn is ~ 4 GB, and hence, not attached here. I can keep it in Gdrive if needed). Wannier90: Execution started on 2Feb2015 at 21:19:39 Found a mismatch in baruo3.eig Wanted band : 1 found band : 35 Wanted kpoint: 2 found kpoint: 1 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 baruo3.eig Thanking you, Sincerely, Sharma. ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: baruo3.win Type: application/octet-stream Size: 92292 bytes Desc: not available URL: From marco.gibertini at epfl.ch Tue Feb 3 09:04:36 2015 From: marco.gibertini at epfl.ch (Gibertini Marco) Date: Tue, 03 Feb 2015 09:04:36 +0100 Subject: [Wannier] Error reading .eig file In-Reply-To: References: Message-ID: <54D08114.80305@epfl.ch> Dear Sharma, please check again your input file. You are telling Wannier to deal with 34 bands (num_bands=34) but in your .eig file there are actually 92 bands! As the warning message suggests, 'If your pseudopotentials have shallow core states remember to account for these electrons' and so you might want to exclude some low-lying bands. Kind regards, Marco Gibertini -- **** Marco Gibertini **************************************** Post-doctoral Research Scientist Theory and Simulation of Materials ?cole Polytechnique F?d?rale de Lausanne On 02/03/2015 05:58 AM, SRKC Sharma Yamijala wrote: > > baruo3.eig > > > Dear Wannier developer, > > Wannier90 is complaining against reading the .eig file. I couldn't > find any mistake in my calculation. Even I have added spaces between > columns in the eig file but couldn't find any reason for the error. > Could you please help me in this regard. > > Below I have given the error and I have attached input and *.eig files > for your reference. If needed please let me know, I will try to upload > the *.amn and *mmn files (mmn is ~ 4 GB, and hence, not attached here. > I can keep it in Gdrive if needed). > > Wannier90: Execution started on 2Feb2015 at 21:19:39 > Found a mismatch in baruo3.eig > Wanted band : 1 found band : 35 > Wanted kpoint: 2 found kpoint: 1 > 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 baruo3.eig > > Thanking you, > Sincerely, > Sharma. > > > > > > > ******************************************************** > *Chaitanya Sharma,* > *Prof. Pati'*s group, > Chemistry and Physics Materials unit, > JNCASR, BANGLORE, > Lab:: (080-2208) 2581, 2809 > 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: From yanjiaxu at gmail.com Fri Feb 6 16:08:24 2015 From: yanjiaxu at gmail.com (jiaxu yan) Date: Fri, 6 Feb 2015 23:08:24 +0800 Subject: [Wannier] Wannier Digest, Vol 85, Issue 2 In-Reply-To: References: Message-ID: Dear ALL I want to plot the Fermi-surface contours for MoS2 using kslice = true. I am so confused about the setting about below parameters: kslice_corner. kslice_b1, kslice_b2 and how to get the Fermi surface containing the whole 1st brilliouin zone in MoS2 (for everytime I got part of that)? Best Regards, Jiaxu Yan Nanyang Technological University, Singapore 2015-02-03 19:00 GMT+08:00 : > Send Wannier mailing list submissions to > wannier at quantum-espresso.org > > To subscribe or unsubscribe via the World Wide Web, visit > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > or, via email, send a message with subject or body 'help' to > wannier-request at quantum-espresso.org > > You can reach the person managing the list at > wannier-owner at quantum-espresso.org > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Wannier digest..." > > > Today's Topics: > > 1. Re: Error reading .eig file (Gibertini Marco) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 03 Feb 2015 09:04:36 +0100 > From: Gibertini Marco > To: SRKC Sharma Yamijala > Cc: "" > Subject: Re: [Wannier] Error reading .eig file > Message-ID: <54D08114.80305 at epfl.ch> > Content-Type: text/plain; charset="windows-1252"; Format="flowed" > > Dear Sharma, > > please check again your input file. You are telling Wannier to deal with > 34 bands (num_bands=34) but in your .eig file there are actually 92 bands! > As the warning message suggests, 'If your pseudopotentials have shallow > core states remember to account for these electrons' and so you might > want to exclude some low-lying bands. > > Kind regards, > Marco Gibertini > > -- > **** > Marco Gibertini > **************************************** > Post-doctoral Research Scientist > Theory and Simulation of Materials > ?cole Polytechnique F?d?rale de Lausanne > > > > On 02/03/2015 05:58 AM, SRKC Sharma Yamijala wrote: > > > > baruo3.eig > > < > https://docs.google.com/file/d/0B7l7TJgy0hzhRk81aXp2a0QyOVE/edit?usp=drive_web > > > > > > Dear Wannier developer, > > > > Wannier90 is complaining against reading the .eig file. I couldn't > > find any mistake in my calculation. Even I have added spaces between > > columns in the eig file but couldn't find any reason for the error. > > Could you please help me in this regard. > > > > Below I have given the error and I have attached input and *.eig files > > for your reference. If needed please let me know, I will try to upload > > the *.amn and *mmn files (mmn is ~ 4 GB, and hence, not attached here. > > I can keep it in Gdrive if needed). > > > > Wannier90: Execution started on 2Feb2015 at 21:19:39 > > Found a mismatch in baruo3.eig > > Wanted band : 1 found band : 35 > > Wanted kpoint: 2 found kpoint: 1 > > 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 baruo3.eig > > > > Thanking you, > > Sincerely, > > Sharma. > > > > > > > > > > > > > > ******************************************************** > > *Chaitanya Sharma,* > > *Prof. Pati'*s group, > > Chemistry and Physics Materials unit, > > JNCASR, BANGLORE, > > Lab:: (080-2208) 2581, 2809 > > 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: < > http://mailman.qe-forge.org/pipermail/wannier/attachments/20150203/9cb9a6c6/attachment-0001.html > > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > ------------------------------ > > End of Wannier Digest, Vol 85, Issue 2 > ************************************** > -------------- next part -------------- An HTML attachment was scrubbed... URL: From member at linkedin.com Fri Feb 6 23:46:54 2015 From: member at linkedin.com (Amirhossein Bayani) Date: Fri, 6 Feb 2015 22:46:54 +0000 (UTC) Subject: [Wannier] Hong-Wei, please add me to your LinkedIn network Message-ID: <1149090911.5001416.1423262814325.JavaMail.app@lva1-app5363.prod> Hi Hong-Wei, I'd like to connect with you on LinkedIn. Amirhossein Bayani Student at Kashan university Accept: https://www.linkedin.com/blink?simpleRedirect=0Me30QcPAPdj8NejsSejkVdzARfkh9rCZFt65QqnpKqioMc3lvc3oRd3ANc38NdP4UdzARejoVdkAZh4BJpnhF9z51u6Jgk68PfnBBiShBsC5EsOoUcBZOpm9JpmRvpnhFtCVFfmJB9ClQqnpKqntBryRQs6lzoS4JoyRJtCVFnSRJrScJr6RBfmtKqmJzon9Q9A51blpPpjhQk4hbhB51fmVBqSZkp6BJ9ClQqnpKinhMpmdzgmZBr3Rx9CARbngTcDwRtjlFbm9LtDgRczRBfP9SbSkLrmZzbCVFp6lHrCBIbDtTtOYLeDdMt7hE&msgID=I5969596817120194560_500&markAsRead= View Amirhossein Bayani's profile: https://www.linkedin.com/blink?simpleRedirect=d3kVdPwPejsOfkh9sClyrmlJ9B8PqzoZrClHrRhEt7lx9ClJomUZpn1Vl6xQtm4Cc30RnP0SdjgVcj0OcjsNe3oVdjASejl9nPsMdjgOdP0PcjRQs6lzoQ5KrSBQonhFtCVF9zwOnT9BoCRBrlZBt6BSrCAZqSkCpnhFtCVFtSlKbmlJomUJoyRJtCVFnSRJrScJr6RBfmtKqmJzon9Q9A51blpPpjhQk4hbhB51fmVBqSZkp6BJ9DpMrzRQ9CARbngTcDwRtjlFbm9LtDgRczRBfP9SbSkLrmZzbCVFp6lHrCBIbDtTtOYLeDdMt7hE&msgID=I5969596817120194560_500&markAsRead= You are receiving Invitation emails. 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Registered in Ireland as a private limited company, Company Number 477441 Registered Office: 70 Sir John Roberson's Quay, Dublin 2 -------------- next part -------------- An HTML attachment was scrubbed... URL: From zhyhku at gmail.com Thu Feb 12 05:16:52 2015 From: zhyhku at gmail.com (Yu Zhang) Date: Wed, 11 Feb 2015 22:16:52 -0600 Subject: [Wannier] band structure interpolation ends up with wiggly bands Message-ID: Dear wannier90 users and developers, I am using wannier90-1.2 and vasp5.3 to obtain the wannier wave function of gold with spin-orbital coupling. I used d5s orbital as target. However, it ends up with some wiggly bands as shown by the attached figure. I have tried different projection (d5), and k-mesh, but I still failed to get the smooth bands. Does anyone know what causes the wiggly bands and how to get rid of them? My wannier90 input file is: =========================================== num_wann = 12 ! set to NBANDS by VASP num_bands = 12 exclude_bands : 1-2, 15-16 spinors = .true. Begin Projections Au: l=0;l=2 End Projections begin unit_cell_cart 0.0000000 2.0340000 2.0340000 2.0340000 0.0000000 2.0340000 2.0340000 2.0340000 0.0000000 end unit_cell_cart begin atoms_cart Au 0.0000000 0.0000000 0.0000000 end atoms_cart mp_grid = 21 21 21 begin kpoints 0.000000000000 0.000000000000 0.000000000000 0.047619047619 0.000000000000 0.000000000000 0.095238095238 0.000000000000 0.000000000000 0.142857142857 0.000000000000 0.000000000000 0.190476190476 0.000000000000 0.000000000000 ....... ================================================== Thank you very much in advance! Best regards, Yu Zhang -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: gold_d5s.png Type: image/png Size: 56668 bytes Desc: not available URL: From nicola.marzari at epfl.ch Thu Feb 12 05:29:51 2015 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Wed, 11 Feb 2015 20:29:51 -0800 Subject: [Wannier] band structure interpolation ends up with wiggly bands In-Reply-To: References: Message-ID: <54DC2C3F.3090001@epfl.ch> Dear Yu, my first guess is that if you want to disentangle the 5d bands, and use 12 wannier functions, you need to include the bottom of the parabolic "s" band - i.e. bands 1-2, as in Fig. 4a of the Souza et al 2002 PRB. Why don't you try this first in gold without spin-orbit, and see if you can reproduce the results above (those where for copper, but the same considerations apply). nicola On 11/02/2015 20:16, Yu Zhang wrote: > Dear wannier90 users and developers, > > I am using wannier90-1.2 and vasp5.3 to obtain the wannier wave function > of gold with spin-orbital coupling. I used d5s orbital as target. > However, it ends up with some wiggly bands as shown by the attached > figure. I have tried different projection (d5), and k-mesh, but I still > failed to get the smooth bands. Does anyone know what causes the wiggly > bands and how to get rid of them? > > > My wannier90 input file is: > =========================================== > num_wann = 12 ! set to NBANDS by VASP > num_bands = 12 > > exclude_bands : 1-2, 15-16 > > spinors = .true. > Begin Projections > Au: l=0;l=2 > End Projections > > begin unit_cell_cart > 0.0000000 2.0340000 2.0340000 > 2.0340000 0.0000000 2.0340000 > 2.0340000 2.0340000 0.0000000 > end unit_cell_cart > > begin atoms_cart > Au 0.0000000 0.0000000 0.0000000 > end atoms_cart > > mp_grid = 21 21 21 > > begin kpoints > 0.000000000000 0.000000000000 0.000000000000 > 0.047619047619 0.000000000000 0.000000000000 > 0.095238095238 0.000000000000 0.000000000000 > 0.142857142857 0.000000000000 0.000000000000 > 0.190476190476 0.000000000000 0.000000000000 > ....... > ================================================== > > Thank you very much in advance! > > Best regards, > > Yu Zhang > > > _______________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL From yshzhang88 at yahoo.com Thu Feb 12 05:52:31 2015 From: yshzhang88 at yahoo.com (Yongsheng Zhang) Date: Thu, 12 Feb 2015 04:52:31 +0000 (UTC) Subject: [Wannier] CoSb3 BoltzWann Message-ID: <1510628811.3561404.1423716751166.JavaMail.yahoo@mail.yahoo.com> Dear Wannier90, Recently, I am trying to learn how to use wannier90 to calculate the Boltzmann transport. Using the Si example (example 16) in the tutorial,I can successfully get the Seebeck coefficient of Si. ?Then, I turn to another compound, CoSb3, the BoltzWann test compound published in Computer Physics Communications. Following the procedures and using the same parameters, the Wannier90 interpolated band structures are in good agreement with the first-principles calculations (pwscf). And my band structure plot is the same as Fig. 1 in the published paper. So far, I think I didn't do anything wrong. In the next step, I run 'postw90.x' to calculate the transport distribution function (TDF) and the thermoelectric properties. Unfortunately, it turns out that my calculated Seebeck coefficient [S(mu)] is significantly different to the one in Fig. 4 in the published paper. I am very confused. Please help me out. The following is the *.win file.? Thanks?Yongsheng Zhang !!! -- Begin of BoltzWann input -- !!!boltzwann ? ? ? ? ? ? ? ? ? ?= trueboltz_calc_also_dos ? ? ? ? ?= trueboltz_dos_energy_step ? ? ? ?= 0.01smr_type ? ? ? ? ? ? ? ? ? ? = gaussboltz_dos_adpt_smr ? ? ? ? ? = falseboltz_dos_smr_fixed_en_width = 0.03kmesh ? ? ? ? ? ? ? ? ? ? ? ?= 40boltz_mu_min ? ? ? ? ? ? ? ? = 7.5?boltz_mu_max ? ? ? ? ? ? ? ? = 9boltz_mu_step ? ? ? ? ? ? ? ?= 0.01boltz_temp_min ? ? ? ? ? ? ? = 200.boltz_temp_max ? ? ? ? ? ? ? = 1000.boltz_temp_step ? ? ? ? ? ? ?= 10boltz_relax_time ? ? ? ? ? ? = 10.!! Next variable is commented because 2 is its default value!num_elec_per_state ? ? ? ? ?= 2!!! --- End of BoltzWann input --- !!! #restart ? ? ? ? ? = plot#bands_plot ? ? ? ?= true#bands_plot_format = xmgr num_bands ? ? ? ? = 100num_wann ? ? ? ? ?= 56dis_win_max ? ? ? = 16.d0dis_win_min ? ? ? = 2.d0dis_froz_max ? ? ?= 9.5d0dis_froz_min ? ? ?= 2.0d0dis_num_iter ? ? ?= 120dis_mix_ratio ? ? = 1.d0 num_iter ? ? ? ? ?= 500num_print_cycles ?= 50 begin unit_cell_cartAng? ?4.51926500000000 ?-4.51926500000000 ?-4.51926500000000? ?4.51926500000000 ? 4.51926500000000 ? 4.51926500000000? -4.51926500000000 ?-4.51926500000000 ? 4.51926500000000end unit_cell_cart begin atoms_fracSb 0.66462600000000 0.15788400000000 0.82251000000000Sb 0.66462600000000 0.84211600000000 0.50674200000000Sb 0.33537400000000 0.15788400000000 0.49325800000000Sb 0.33537400000000 0.84211600000000 0.17749000000000Sb 0.15788400000000 0.49325800000000 0.33537400000000Sb 0.15788400000000 0.82251000000000 0.66462600000000Sb 0.82251000000000 0.66462600000000 0.15788400000000Sb 0.50674200000000 0.66462600000000 0.84211600000000Sb 0.17749000000000 0.33537400000000 0.84211600000000Sb 0.49325800000000 0.33537400000000 0.15788400000000Sb 0.84211600000000 0.50674200000000 0.66462600000000Sb 0.84211600000000 0.17749000000000 0.33537400000000Co 0.00000000000000 0.50000000000000 0.00000000000000Co 0.00000000000000 0.00000000000000 0.50000000000000Co 0.50000000000000 0.50000000000000 0.50000000000000Co 0.50000000000000 0.00000000000000 0.00000000000000End atoms_frac begin projectionsrandomend projections begin kpoint_pathG 0.00000 ?0.00000 0.0000 H 0.5 -0.5 0.5H 0.5 -0.5 0.5 ? ? ? ? ? ?P 0.25 0.25 0.25P 0.25 0.25 0.25 ? ? ? ? ?N 0.0 0.5 0.0N 0.0 0.5 0.0 ? ? ? ? ? ? G 0.0 0.0 0.0end kpoint_path mp_grid ? ? ?= 4 4 4 begin 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 ?0.75000000end kpoints -------------- next part -------------- An HTML attachment was scrubbed... URL: From giovanni.pizzi at epfl.ch Thu Feb 12 08:53:11 2015 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 12 Feb 2015 07:53:11 +0000 Subject: [Wannier] CoSb3 BoltzWann In-Reply-To: <1510628811.3561404.1423716751166.JavaMail.yahoo@mail.yahoo.com> References: <1510628811.3561404.1423716751166.JavaMail.yahoo@mail.yahoo.com> Message-ID: Dear Yongsheng Zhang, it is difficult to say what is going on without also looking at your resulting output file. I did not check the crystal structure - but I guess it is right as you say you are obtaining a good band structure. The BoltzWann section seems ok at a first glance. The only comment I can give: did you check where is the Fermi energy in your system? If you are using different pseudos or convergence parameters, it may be different from the published results. Try to check the band structure to see where the gap is and compare with the band structure of Fig. 1 of the paper you mention (G. Pizzi et al. / Computer Physics Communications 185 (2014) 422?429). You can also plot a larger range for the chemical potential (changing boltz_mu_min/max) to find the region around the gap. If this does not solve your problem, could you also post more information (ab initio and interpolated band structure + output .wout and .wpout + output Seebeck coefficient?) Thanks, Giovanni P.S.: Could you sign your posts with your affiliation? Thanks! -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 12 Feb 2015, at 05:52, Yongsheng Zhang wrote: Dear Wannier90, Recently, I am trying to learn how to use wannier90 to calculate the Boltzmann transport. Using the Si example (example 16) in the tutorial,I can successfully get the Seebeck coefficient of Si. Then, I turn to another compound, CoSb3, the BoltzWann test compound published in Computer Physics Communications. Following the procedures and using the same parameters, the Wannier90 interpolated band structures are in good agreement with the first-principles calculations (pwscf). And my band structure plot is the same as Fig. 1 in the published paper. So far, I think I didn't do anything wrong. In the next step, I run 'postw90.x' to calculate the transport distribution function (TDF) and the thermoelectric properties. Unfortunately, it turns out that my calculated Seebeck coefficient [S(mu)] is significantly different to the one in Fig. 4 in the published paper. I am very confused. Please help me out. The following is the *.win file. Thanks Yongsheng Zhang !!! -- Begin of BoltzWann input -- !!! boltzwann = true boltz_calc_also_dos = true boltz_dos_energy_step = 0.01 smr_type = gauss boltz_dos_adpt_smr = false boltz_dos_smr_fixed_en_width = 0.03 kmesh = 40 boltz_mu_min = 7.5 boltz_mu_max = 9 boltz_mu_step = 0.01 boltz_temp_min = 200. boltz_temp_max = 1000. boltz_temp_step = 10 boltz_relax_time = 10. !! Next variable is commented because 2 is its default value !num_elec_per_state = 2 !!! --- End of BoltzWann input --- !!! #restart = plot #bands_plot = true #bands_plot_format = xmgr num_bands = 100 num_wann = 56 dis_win_max = 16.d0 dis_win_min = 2.d0 dis_froz_max = 9.5d0 dis_froz_min = 2.0d0 dis_num_iter = 120 dis_mix_ratio = 1.d0 num_iter = 500 num_print_cycles = 50 begin unit_cell_cart Ang 4.51926500000000 -4.51926500000000 -4.51926500000000 4.51926500000000 4.51926500000000 4.51926500000000 -4.51926500000000 -4.51926500000000 4.51926500000000 end unit_cell_cart begin atoms_frac Sb 0.66462600000000 0.15788400000000 0.82251000000000 Sb 0.66462600000000 0.84211600000000 0.50674200000000 Sb 0.33537400000000 0.15788400000000 0.49325800000000 Sb 0.33537400000000 0.84211600000000 0.17749000000000 Sb 0.15788400000000 0.49325800000000 0.33537400000000 Sb 0.15788400000000 0.82251000000000 0.66462600000000 Sb 0.82251000000000 0.66462600000000 0.15788400000000 Sb 0.50674200000000 0.66462600000000 0.84211600000000 Sb 0.17749000000000 0.33537400000000 0.84211600000000 Sb 0.49325800000000 0.33537400000000 0.15788400000000 Sb 0.84211600000000 0.50674200000000 0.66462600000000 Sb 0.84211600000000 0.17749000000000 0.33537400000000 Co 0.00000000000000 0.50000000000000 0.00000000000000 Co 0.00000000000000 0.00000000000000 0.50000000000000 Co 0.50000000000000 0.50000000000000 0.50000000000000 Co 0.50000000000000 0.00000000000000 0.00000000000000 End atoms_frac begin projections random end projections begin kpoint_path G 0.00000 0.00000 0.0000 H 0.5 -0.5 0.5 H 0.5 -0.5 0.5 P 0.25 0.25 0.25 P 0.25 0.25 0.25 N 0.0 0.5 0.0 N 0.0 0.5 0.0 G 0.0 0.0 0.0 end kpoint_path mp_grid = 4 4 4 begin 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 _______________________________________________ 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 szaboa at iis.ee.ethz.ch Thu Feb 12 14:35:04 2015 From: szaboa at iis.ee.ethz.ch (Aron Szabo) Date: Thu, 12 Feb 2015 14:35:04 +0100 Subject: [Wannier] band structure interpolation ends up with wiggly bands In-Reply-To: References: Message-ID: <54DCAC08.4050809@iis.ee.ethz.ch> Dear Yu, I was also working on gold recently. As Nicola said, you should include the lowest two bands too. The other thing is that you should use the disentanglement method instead of just excluding the topmost bands, because they are entangled. When you exclude the n-th band it means that at every k-point the state with the n-th energy is excluded. It is not what you want when bands are crossing each other, because e.g. at the W point in your band structure you should keep the topmost blue line because that is the one "smoothly connected" to the lower energy states, although it has a higher energy at W than the other below it that you should exclude. The disentanglement method finds these optimally connected bands. The third thing is that you should try to set an sp3 hybrid as an initial projection instead of the s orbital. I found that it converges better. The center of this Wannier function should move away from the gold atom, but if you choose an s orbital centered on the atom, it will stay there due to it's symmetry. So I would recommend these settings: num_wann = 12 num_bands = 16 dis_froz_max = 2 #dis_froz_min = -2 dis_win_max = 7 spinors = .true. Begin Projections Au: sp3-1;l=2 End Projections You can also set a value for dis_froz_min, though it's not absolutely necessary. The default is just the lowest energy. States between dis_froz_min and dis_froz_max will be reproduced exactly by the Wannierization, but usually the larger interval you set, the larger the spread of the Wannier functions will be, due to the more constraint. Therefore you should set it only around those energies that you need to reproduce exactly, e.g: close to the Fermi energy if you want to calculate transport later. There is just one strange thing I've found and don't know why it happens: if I create a 4-atomic cubic cell instead of the primitive 1-atomic FCC cell, I get somewhat more compact Wannier functions with the exact same settings. Does anyone have a clue why is that? I've observed it in many cases that if I create a supercell with a different space group than the primitive cell (e.g. a rectangular cell made of two hexagonal unit cells of MoS2) the Wannierization might fail. And now it's the opposite, I get better results with a supercell. Best, Aron Szabo On 02/12/2015 05:16 AM, Yu Zhang wrote: > Dear wannier90 users and developers, > > I am using wannier90-1.2 and vasp5.3 to obtain the wannier wave > function of gold with spin-orbital coupling. I used d5s orbital as > target. However, it ends up with some wiggly bands as shown by the > attached figure. I have tried different projection (d5), and k-mesh, > but I still failed to get the smooth bands. Does anyone know what > causes the wiggly bands and how to get rid of them? > > > My wannier90 input file is: > =========================================== > num_wann = 12 ! set to NBANDS by VASP > num_bands = 12 > > exclude_bands : 1-2, 15-16 > > spinors = .true. > Begin Projections > Au: l=0;l=2 > End Projections > > begin unit_cell_cart > 0.0000000 2.0340000 2.0340000 > 2.0340000 0.0000000 2.0340000 > 2.0340000 2.0340000 0.0000000 > end unit_cell_cart > > begin atoms_cart > Au 0.0000000 0.0000000 0.0000000 > end atoms_cart > > mp_grid = 21 21 21 > > begin kpoints > 0.000000000000 0.000000000000 0.000000000000 > 0.047619047619 0.000000000000 0.000000000000 > 0.095238095238 0.000000000000 0.000000000000 > 0.142857142857 0.000000000000 0.000000000000 > 0.190476190476 0.000000000000 0.000000000000 > ....... > ================================================== > > Thank you very much in advance! > > Best regards, > > Yu Zhang > > > _______________________________________________ > 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 zhyhku at gmail.com Thu Feb 12 15:44:15 2015 From: zhyhku at gmail.com (Yu Zhang) Date: Thu, 12 Feb 2015 08:44:15 -0600 Subject: [Wannier] band structure interpolation ends up with wiggly bands In-Reply-To: <54DC2C3F.3090001@epfl.ch> References: <54DC2C3F.3090001@epfl.ch> Message-ID: Dear Nicola, Thank you for your reply, I have tried before to project the wannier function without spin-orbit, I can get smooth bands. But in that case, I used disentanglement method instead of excluding bands. Simply excluding the bands may cause the problem. Aron also suggests me to use disentanglement method and set sp3 hybrid as initial projection. Thank you for your suggestions. Best regards, Yu On Wed, Feb 11, 2015 at 10:29 PM, Nicola Marzari wrote: > > Dear Yu, > > > my first guess is that if you want to disentangle the 5d bands, > and use 12 wannier functions, you need to include the > bottom of the parabolic "s" band - i.e. bands 1-2, > as in Fig. 4a of the Souza et al 2002 PRB. > > Why don't you try this first in gold without spin-orbit, and see > if you can reproduce the results above (those where for copper, > but the same considerations apply). > > nicola > > > > On 11/02/2015 20:16, Yu Zhang wrote: > >> Dear wannier90 users and developers, >> >> I am using wannier90-1.2 and vasp5.3 to obtain the wannier wave function >> of gold with spin-orbital coupling. I used d5s orbital as target. >> However, it ends up with some wiggly bands as shown by the attached >> figure. I have tried different projection (d5), and k-mesh, but I still >> failed to get the smooth bands. Does anyone know what causes the wiggly >> bands and how to get rid of them? >> >> >> My wannier90 input file is: >> =========================================== >> num_wann = 12 ! set to NBANDS by VASP >> num_bands = 12 >> >> exclude_bands : 1-2, 15-16 >> >> spinors = .true. >> Begin Projections >> Au: l=0;l=2 >> End Projections >> >> begin unit_cell_cart >> 0.0000000 2.0340000 2.0340000 >> 2.0340000 0.0000000 2.0340000 >> 2.0340000 2.0340000 0.0000000 >> end unit_cell_cart >> >> begin atoms_cart >> Au 0.0000000 0.0000000 0.0000000 >> end atoms_cart >> >> mp_grid = 21 21 21 >> >> begin kpoints >> 0.000000000000 0.000000000000 0.000000000000 >> 0.047619047619 0.000000000000 0.000000000000 >> 0.095238095238 0.000000000000 0.000000000000 >> 0.142857142857 0.000000000000 0.000000000000 >> 0.190476190476 0.000000000000 0.000000000000 >> ....... >> ================================================== >> >> Thank you very much in advance! >> >> Best regards, >> >> Yu Zhang >> >> >> _______________________________________________ >> Wannier mailing list >> Wannier at quantum-espresso.org >> http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier >> >> > -- > > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > -------------- next part -------------- An HTML attachment was scrubbed... URL: From nicola.marzari at epfl.ch Thu Feb 12 15:48:18 2015 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Thu, 12 Feb 2015 06:48:18 -0800 Subject: [Wannier] band structure interpolation ends up with wiggly bands In-Reply-To: References: <54DC2C3F.3090001@epfl.ch> Message-ID: <54DCBD32.4040100@epfl.ch> Mostly welcome! I hadn't realized your first run was done without disentanglement - something that should always be done when bands are, well, entangled. nicola On 12/02/2015 06:44, Yu Zhang wrote: > Dear Nicola, > > Thank you for your reply, I have tried before to project the wannier > function without spin-orbit, I can get smooth bands. But in that case, I > used disentanglement method instead of excluding bands. Simply excluding > the bands may cause the problem. Aron also suggests me to use > disentanglement method and set sp3 hybrid as initial projection. > > Thank you for your suggestions. > > Best regards, > > Yu > > On Wed, Feb 11, 2015 at 10:29 PM, Nicola Marzari > wrote: > > > Dear Yu, > > > my first guess is that if you want to disentangle the 5d bands, > and use 12 wannier functions, you need to include the > bottom of the parabolic "s" band - i.e. bands 1-2, > as in Fig. 4a of the Souza et al 2002 PRB. > > Why don't you try this first in gold without spin-orbit, and see > if you can reproduce the results above (those where for copper, > but the same considerations apply). > > nicola > > > > On 11/02/2015 20:16, Yu Zhang wrote: > > Dear wannier90 users and developers, > > I am using wannier90-1.2 and vasp5.3 to obtain the wannier wave > function > of gold with spin-orbital coupling. I used d5s orbital as target. > However, it ends up with some wiggly bands as shown by the attached > figure. I have tried different projection (d5), and k-mesh, but > I still > failed to get the smooth bands. Does anyone know what causes the > wiggly > bands and how to get rid of them? > > > My wannier90 input file is: > ==============================__============= > num_wann = 12 ! set to NBANDS by VASP > num_bands = 12 > > exclude_bands : 1-2, 15-16 > > spinors = .true. > Begin Projections > Au: l=0;l=2 > End Projections > > begin unit_cell_cart > 0.0000000 2.0340000 2.0340000 > 2.0340000 0.0000000 2.0340000 > 2.0340000 2.0340000 0.0000000 > end unit_cell_cart > > begin atoms_cart > Au 0.0000000 0.0000000 0.0000000 > end atoms_cart > > mp_grid = 21 21 21 > > begin kpoints > 0.000000000000 0.000000000000 0.000000000000 > 0.047619047619 0.000000000000 0.000000000000 > 0.095238095238 0.000000000000 0.000000000000 > 0.142857142857 0.000000000000 0.000000000000 > 0.190476190476 0.000000000000 0.000000000000 > ....... > ==============================__==================== > > Thank you very much in advance! > > Best regards, > > Yu Zhang > > > _________________________________________________ > Wannier mailing list > Wannier at quantum-espresso.org > http://mailman.qe-forge.org/__cgi-bin/mailman/listinfo/__wannier > > > > -- > > ------------------------------__------------------------------__---------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > > -- ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL From zhyhku at gmail.com Thu Feb 12 15:50:36 2015 From: zhyhku at gmail.com (Yu Zhang) Date: Thu, 12 Feb 2015 08:50:36 -0600 Subject: [Wannier] band structure interpolation ends up with wiggly bands In-Reply-To: <54DCAADF.8050801@iis.ee.ethz.ch> References: <54DCAADF.8050801@iis.ee.ethz.ch> Message-ID: Dear Aron, Thank you for your detailed explanations and suggestions. I will tried it out. I have no idea of why your wannier functions are more compact for super cell. I usually use primitive cell instead of supercell. Does anyone have clue on Aron's issue? Best Yu On Thu, Feb 12, 2015 at 7:30 AM, Aron Szabo wrote: > Dear Yu, > > I was also working on gold recently. As Nicola said, you should include > the lowest two bands too. The other thing is that you should use the > disentanglement method instead of just excluding the topmost bands, because > they are entangled. When you exclude the n-th band it means that at every > k-point the state with the n-th energy is excluded. It is not what you want > when bands are crossing each other, because e.g. at the W point in your > band structure you should keep the topmost blue line because that is the > one "smoothly connected" to the lower energy states, although it has a > higher energy at W than the other below it that you should exclude. The > disentanglement method finds these optimally connected bands. The third > thing is that you should try to set an sp3 hybrid as an initial projection > instead of the s orbital. I found that it converges better. The center of > this Wannier function should move away from the gold atom, but if you > choose an s orbital centered on the atom, it will stay in a local minimum > due to it's symmetry. So I would recommend these settings: > > num_wann = 12 > num_bands = 16 > > dis_froz_max = 2 > #dis_froz_min = -2 > dis_win_max = 7 > > spinors = .true. > Begin Projections > Au: sp3-1;l=2 > End Projections > > > You can also set a value for dis_froz_min, though it's not absolutely > necessary. The default is just the lowest energy. States between > dis_froz_min and dis_froz_max will be reproduced exactly by the > Wannierization, but usually the larger interval you set, the larger the > spread of the Wannier functions will be, due to the more constraint. > Therefore you should set it only around those energies that you need to > reproduce exactly, e.g: close to the Fermi energy if you want to calculate > transport later. > > There is just one strange thing I've found and don't know why it happens: > if I create a 4-atomic cubic cell instead of the primitive 1-atomic FCC > cell, I get somewhat more compact Wannier functions with the exact same > settings. Does anyone have a clue why is that? I've observed it in many > cases that if I create a supercell with a different space group than the > primitive cell (e.g. a rectangular cell made of two hexagonal unit cells of > MoS2) the Wannierization might fail. And now it's the opposite, I get > better results with a supercell. > > Best, > Aron Szabo > > > On 02/12/2015 05:16 AM, Yu Zhang wrote: > > Dear wannier90 users and developers, > > I am using wannier90-1.2 and vasp5.3 to obtain the wannier wave function > of gold with spin-orbital coupling. I used d5s orbital as target. However, > it ends up with some wiggly bands as shown by the attached figure. I have > tried different projection (d5), and k-mesh, but I still failed to get the > smooth bands. Does anyone know what causes the wiggly bands and how to get > rid of them? > > > My wannier90 input file is: > =========================================== > num_wann = 12 ! set to NBANDS by VASP > num_bands = 12 > > exclude_bands : 1-2, 15-16 > > spinors = .true. > Begin Projections > Au: l=0;l=2 > End Projections > > begin unit_cell_cart > 0.0000000 2.0340000 2.0340000 > 2.0340000 0.0000000 2.0340000 > 2.0340000 2.0340000 0.0000000 > end unit_cell_cart > > begin atoms_cart > Au 0.0000000 0.0000000 0.0000000 > end atoms_cart > > mp_grid = 21 21 21 > > begin kpoints > 0.000000000000 0.000000000000 0.000000000000 > 0.047619047619 0.000000000000 0.000000000000 > 0.095238095238 0.000000000000 0.000000000000 > 0.142857142857 0.000000000000 0.000000000000 > 0.190476190476 0.000000000000 0.000000000000 > ....... > ================================================== > > Thank you very much in advance! > > Best regards, > > Yu Zhang > > > _______________________________________________ > Wannier mailing listWannier at quantum-espresso.orghttp://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier > > > -------------- next part -------------- An HTML attachment was scrubbed... URL: From nicola.marzari at epfl.ch Thu Feb 12 15:54:04 2015 From: nicola.marzari at epfl.ch (Nicola Marzari) Date: Thu, 12 Feb 2015 06:54:04 -0800 Subject: [Wannier] band structure interpolation ends up with wiggly bands In-Reply-To: References: <54DCAADF.8050801@iis.ee.ethz.ch> Message-ID: <54DCBE8C.3000204@epfl.ch> On 12/02/2015 06:50, Yu Zhang wrote: > I have no idea of why your wannier functions are more compact for super > cell. I usually use primitive cell instead of supercell. Does anyone > have clue on Aron's issue? > Are they truly different? The spread of the WFs is a value that converges very slowly with respect to k-point sampling, so maybe difference in the spreads done with different unit cells/sampling only reflect this (the WFs themselves would look extremely similar, but the expectation value of the spread, that is calculated in reciprocal space with finite differences, can be different). nicola ---------------------------------------------------------------------- Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL From szaboa at iis.ee.ethz.ch Thu Feb 12 17:05:49 2015 From: szaboa at iis.ee.ethz.ch (Aron Szabo) Date: Thu, 12 Feb 2015 17:05:49 +0100 Subject: [Wannier] band structure interpolation ends up with wiggly bands In-Reply-To: <54DCBE8C.3000204@epfl.ch> References: <54DCAADF.8050801@iis.ee.ethz.ch> <54DCBE8C.3000204@epfl.ch> Message-ID: <54DCCF5D.30903@iis.ee.ethz.ch> I also suspect it might be some numerical error arising from the different k sampling. I'm going to check how it converges with respect to the number of k points. I did not plot the Wannier functions, but their centers are quite close to each other, so I guess they are indeed identical, or at least "quite similar". Thanks, Aron On 02/12/2015 03:54 PM, Nicola Marzari wrote: > On 12/02/2015 06:50, Yu Zhang wrote: > >> I have no idea of why your wannier functions are more compact for super >> cell. I usually use primitive cell instead of supercell. Does anyone >> have clue on Aron's issue? >> > > > Are they truly different? The spread of the WFs is a value that > converges very slowly with respect to k-point sampling, so maybe > difference in the spreads done with different unit cells/sampling > only reflect this (the WFs themselves would look extremely similar, but > the expectation value of the spread, that is calculated in reciprocal > space with finite differences, can be different). > > nicola > > ---------------------------------------------------------------------- > Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL > _______________________________________________ > 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 Feb 12 22:43:11 2015 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Thu, 12 Feb 2015 21:43:11 +0000 Subject: [Wannier] CoSb3 BoltzWann In-Reply-To: <1284611332.3866186.1423761514995.JavaMail.yahoo@mail.yahoo.com> References: <1284611332.3866186.1423761514995.JavaMail.yahoo@mail.yahoo.com> Message-ID: <1AD57288-3089-4E98-A220-979CA6255C67@epfl.ch> Dear Yongsheng Zhang, thank you for the data. Indeed, this looks very strange. The parameters seem correct. Your wpout file, though, seems weird to me, as there are some lines with missing characters, which makes me think of a possible miscompilation issue? I might need a couple of files more, let's continue this discussion offline. Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 12 Feb 2015, at 18:18, Yongsheng Zhang wrote: Dear Giovanni, Thanks for your quick response. I attach the band structure comparison (band.pdf) between pwscf and the wannier interpolated, and nearly all the input and output files in the pwscf and wannier90 calculations (boltz.tar.gz). The Fermi energy of CoSb3 is 8.16 eV. Thanks Yongsheng Zhang Materials Science and Engineering Department Northwestern Univeristy On Thursday, February 12, 2015 3:53 PM, Giovanni Pizzi > wrote: Dear Yongsheng Zhang, it is difficult to say what is going on without also looking at your resulting output file. I did not check the crystal structure - but I guess it is right as you say you are obtaining a good band structure. The BoltzWann section seems ok at a first glance. The only comment I can give: did you check where is the Fermi energy in your system? If you are using different pseudos or convergence parameters, it may be different from the published results. Try to check the band structure to see where the gap is and compare with the band structure of Fig. 1 of the paper you mention (G. Pizzi et al. / Computer Physics Communications 185 (2014) 422?429). You can also plot a larger range for the chemical potential (changing boltz_mu_min/max) to find the region around the gap. If this does not solve your problem, could you also post more information (ab initio and interpolated band structure + output .wout and .wpout + output Seebeck coefficient?) Thanks, Giovanni P.S.: Could you sign your posts with your affiliation? Thanks! -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 12 Feb 2015, at 05:52, Yongsheng Zhang wrote: Dear Wannier90, Recently, I am trying to learn how to use wannier90 to calculate the Boltzmann transport. Using the Si example (example 16) in the tutorial,I can successfully get the Seebeck coefficient of Si. Then, I turn to another compound, CoSb3, the BoltzWann test compound published in Computer Physics Communications. Following the procedures and using the same parameters, the Wannier90 interpolated band structures are in good agreement with the first-principles calculations (pwscf). And my band structure plot is the same as Fig. 1 in the published paper. So far, I think I didn't do anything wrong. In the next step, I run 'postw90.x' to calculate the transport distribution function (TDF) and the thermoelectric properties. Unfortunately, it turns out that my calculated Seebeck coefficient [S(mu)] is significantly different to the one in Fig. 4 in the published paper. I am very confused. Please help me out. The following is the *.win file. Thanks Yongsheng Zhang !!! -- Begin of BoltzWann input -- !!! boltzwann = true boltz_calc_also_dos = true boltz_dos_energy_step = 0.01 smr_type = gauss boltz_dos_adpt_smr = false boltz_dos_smr_fixed_en_width = 0.03 kmesh = 40 boltz_mu_min = 7.5 boltz_mu_max = 9 boltz_mu_step = 0.01 boltz_temp_min = 200. boltz_temp_max = 1000. boltz_temp_step = 10 boltz_relax_time = 10. !! Next variable is commented because 2 is its default value !num_elec_per_state = 2 !!! --- End of BoltzWann input --- !!! #restart = plot #bands_plot = true #bands_plot_format = xmgr num_bands = 100 num_wann = 56 dis_win_max = 16.d0 dis_win_min = 2.d0 dis_froz_max = 9.5d0 dis_froz_min = 2.0d0 dis_num_iter = 120 dis_mix_ratio = 1.d0 num_iter = 500 num_print_cycles = 50 begin unit_cell_cart Ang 4.51926500000000 -4.51926500000000 -4.51926500000000 4.51926500000000 4.51926500000000 4.51926500000000 -4.51926500000000 -4.51926500000000 4.51926500000000 end unit_cell_cart begin atoms_frac Sb 0.66462600000000 0.15788400000000 0.82251000000000 Sb 0.66462600000000 0.84211600000000 0.50674200000000 Sb 0.33537400000000 0.15788400000000 0.49325800000000 Sb 0.33537400000000 0.84211600000000 0.17749000000000 Sb 0.15788400000000 0.49325800000000 0.33537400000000 Sb 0.15788400000000 0.82251000000000 0.66462600000000 Sb 0.82251000000000 0.66462600000000 0.15788400000000 Sb 0.50674200000000 0.66462600000000 0.84211600000000 Sb 0.17749000000000 0.33537400000000 0.84211600000000 Sb 0.49325800000000 0.33537400000000 0.15788400000000 Sb 0.84211600000000 0.50674200000000 0.66462600000000 Sb 0.84211600000000 0.17749000000000 0.33537400000000 Co 0.00000000000000 0.50000000000000 0.00000000000000 Co 0.00000000000000 0.00000000000000 0.50000000000000 Co 0.50000000000000 0.50000000000000 0.50000000000000 Co 0.50000000000000 0.00000000000000 0.00000000000000 End atoms_frac begin projections random end projections begin kpoint_path G 0.00000 0.00000 0.0000 H 0.5 -0.5 0.5 H 0.5 -0.5 0.5 P 0.25 0.25 0.25 P 0.25 0.25 0.25 N 0.0 0.5 0.0 N 0.0 0.5 0.0 G 0.0 0.0 0.0 end kpoint_path mp_grid = 4 4 4 begin 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 _______________________________________________ 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 giovanni.pizzi at epfl.ch Fri Feb 13 18:52:56 2015 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Fri, 13 Feb 2015 18:52:56 +0100 Subject: [Wannier] CoSb3 BoltzWann In-Reply-To: <1AD57288-3089-4E98-A220-979CA6255C67@epfl.ch> References: <1284611332.3866186.1423761514995.JavaMail.yahoo@mail.yahoo.com> <1AD57288-3089-4E98-A220-979CA6255C67@epfl.ch> Message-ID: <54DE39F8.2070103@epfl.ch> Dear all, just as a follow-up on the previous email: we have investigated the issue with Yongsheng Zhang, and we realized that the discrepancy is due to the different lattice constants used in the two calculations (which in turn change significantly the bandgap). As the (DFT) bandgap is very small for this material, even small changes can significantly affect the Seebeck coefficient at room temperature due to the different concentration of intrinsic carriers at a given chemical potential, as it can be seen e.g. by a simple two-band model. Giovanni On 02/12/2015 10:43 PM, Giovanni Pizzi wrote: > Dear Yongsheng Zhang, > thank you for the data. Indeed, this looks very strange. The > parameters seem correct. > Your wpout file, though, seems weird to me, as there are some lines > with missing characters, which makes me think of a possible > miscompilation issue? > > I might need a couple of files more, let's continue this discussion > offline. > > Giovanni > > -- > Giovanni Pizzi > Post-doctoral Research Scientist > EPFL STI IMX THEOS > MXC 340 (B?timent MXC) > Station 12 > CH-1015 Lausanne (Switzerland) > Phone: +41 21 69 31124 > > > > > On 12 Feb 2015, at 18:18, Yongsheng Zhang wrote: > >> Dear Giovanni, >> >> Thanks for your quick response. I attach the band structure >> comparison (band.pdf) between pwscf and the wannier interpolated, and >> nearly all the input and output files in the pwscf and wannier90 >> calculations (boltz.tar.gz). The Fermi energy of CoSb3 is 8.16 eV. >> >> Thanks >> >> Yongsheng Zhang >> >> Materials Science and Engineering Department >> Northwestern Univeristy >> >> >> On Thursday, February 12, 2015 3:53 PM, Giovanni Pizzi >> > wrote: >> >> >> Dear Yongsheng Zhang, >> >> it is difficult to say what is going on without also looking at your >> resulting output file. >> I did not check the crystal structure - but I guess it is right as >> you say you are obtaining a good band structure. >> The BoltzWann section seems ok at a first glance. >> >> The only comment I can give: did you check where is the Fermi energy >> in your system? If you are using different pseudos or convergence >> parameters, it may be different from the published results. Try to >> check the band structure to see where the gap is and compare with the >> band structure of Fig. 1 of the paper you mention (G. Pizzi et al. / >> Computer Physics Communications 185 (2014) 422?429). >> You can also plot a larger range for the chemical potential (changing >> boltz_mu_min/max) to find the region around the gap. >> >> If this does not solve your problem, could you also post more >> information (ab initio and interpolated band structure + output .wout >> and .wpout + output Seebeck coefficient?) >> >> Thanks, >> Giovanni >> >> >> P.S.: Could you sign your posts with your affiliation? Thanks! >> >> >> -- >> Giovanni Pizzi >> Post-doctoral Research Scientist >> EPFL STI IMX THEOS >> MXC 340 (B?timent MXC) >> Station 12 >> CH-1015 Lausanne (Switzerland) >> Phone: +41 21 69 31124 >> >> >> >> >> On 12 Feb 2015, at 05:52, Yongsheng Zhang wrote: >> >>> Dear Wannier90, >>> >>> Recently, I am trying to learn how to use wannier90 to calculate the >>> Boltzmann transport. Using the Si example (example 16) in the >>> tutorial,I can successfully get the Seebeck coefficient of Si. >>> Then, I turn to another compound, CoSb3, the BoltzWann test >>> compound published in Computer Physics Communications. Following the >>> procedures and using the same parameters, the Wannier90 interpolated >>> band structures are in good agreement with the first-principles >>> calculations (pwscf). And my band structure plot is the same as Fig. >>> 1 in the published paper. So far, I think I didn't do anything >>> wrong. In the next step, I run 'postw90.x' to calculate the >>> transport distribution function (TDF) and the thermoelectric >>> properties. Unfortunately, it turns out that my calculated Seebeck >>> coefficient [S(mu)] is significantly different to the one in Fig. 4 >>> in the published paper. I am very confused. Please help me out. The >>> following is the *.win file. >>> >>> Thanks >>> Yongsheng Zhang >>> >>> !!! -- Begin of BoltzWann input -- !!! >>> boltzwann = true >>> boltz_calc_also_dos = true >>> boltz_dos_energy_step = 0.01 >>> smr_type = gauss >>> boltz_dos_adpt_smr = false >>> boltz_dos_smr_fixed_en_width = 0.03 >>> kmesh = 40 >>> boltz_mu_min = 7.5 >>> boltz_mu_max = 9 >>> boltz_mu_step = 0.01 >>> boltz_temp_min = 200. >>> boltz_temp_max = 1000. >>> boltz_temp_step = 10 >>> boltz_relax_time = 10. >>> !! Next variable is commented because 2 is its default value >>> !num_elec_per_state = 2 >>> !!! --- End of BoltzWann input --- !!! >>> >>> #restart = plot >>> #bands_plot = true >>> #bands_plot_format = xmgr >>> >>> num_bands = 100 >>> num_wann = 56 >>> dis_win_max = 16.d0 >>> dis_win_min = 2.d0 >>> dis_froz_max = 9.5d0 >>> dis_froz_min = 2.0d0 >>> dis_num_iter = 120 >>> dis_mix_ratio = 1.d0 >>> >>> num_iter = 500 >>> num_print_cycles = 50 >>> >>> begin unit_cell_cart >>> Ang >>> 4.51926500000000 -4.51926500000000 -4.51926500000000 >>> 4.51926500000000 4.51926500000000 4.51926500000000 >>> -4.51926500000000 -4.51926500000000 4.51926500000000 >>> end unit_cell_cart >>> >>> begin atoms_frac >>> Sb 0.66462600000000 0.15788400000000 0.82251000000000 >>> Sb 0.66462600000000 0.84211600000000 0.50674200000000 >>> Sb 0.33537400000000 0.15788400000000 0.49325800000000 >>> Sb 0.33537400000000 0.84211600000000 0.17749000000000 >>> Sb 0.15788400000000 0.49325800000000 0.33537400000000 >>> Sb 0.15788400000000 0.82251000000000 0.66462600000000 >>> Sb 0.82251000000000 0.66462600000000 0.15788400000000 >>> Sb 0.50674200000000 0.66462600000000 0.84211600000000 >>> Sb 0.17749000000000 0.33537400000000 0.84211600000000 >>> Sb 0.49325800000000 0.33537400000000 0.15788400000000 >>> Sb 0.84211600000000 0.50674200000000 0.66462600000000 >>> Sb 0.84211600000000 0.17749000000000 0.33537400000000 >>> Co 0.00000000000000 0.50000000000000 0.00000000000000 >>> Co 0.00000000000000 0.00000000000000 0.50000000000000 >>> Co 0.50000000000000 0.50000000000000 0.50000000000000 >>> Co 0.50000000000000 0.00000000000000 0.00000000000000 >>> End atoms_frac >>> >>> begin projections >>> random >>> end projections >>> >>> begin kpoint_path >>> G 0.00000 0.00000 0.0000 H 0.5 -0.5 0.5 >>> H 0.5 -0.5 0.5 P 0.25 0.25 0.25 >>> P 0.25 0.25 0.25 N 0.0 0.5 0.0 >>> N 0.0 0.5 0.0 G 0.0 0.0 0.0 >>> end kpoint_path >>> >>> >>> mp_grid = 4 4 4 >>> >>> begin 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 >>> >>> >>> _______________________________________________ >>> 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 -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 -------------- next part -------------- An HTML attachment was scrubbed... URL: From sharmajncasr at gmail.com Mon Feb 16 17:05:15 2015 From: sharmajncasr at gmail.com (SRKC Sharma Yamijala) Date: Mon, 16 Feb 2015 21:35:15 +0530 Subject: [Wannier] Extra bands in Frozen window Message-ID: Dear all, I am getting extra bands in the frozen window energy range, which I suppose shouldn't come according to the definition of the window. I have observed this behavior consistently in my system (BaRuO3 in 4H phase, i.e. hexagonal symmetry) when I tried to project d-orbitals on to Ru atoms. I have attached the drive-links containing the required files for wannier90 along with the original bandstructure (unscaled.agr) from espresso for reference. In the attached files I have performed the calculations with 4*4*4 mesh, but, I have observed the same behavior even with 12*12*12 mesh. Could you please let me know, where I am going wrong? Thanking you, Sincerely, Sharma. baruo3.amn baruo3.eig baruo3.mmn baruo3.nnkp baruo3.win baruo3.wout baruo3_band.agr unscaled.agr ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* -------------- next part -------------- An HTML attachment was scrubbed... URL: From yunpengwang85 at gmail.com Tue Feb 17 18:33:23 2015 From: yunpengwang85 at gmail.com (Yunpeng Wang) Date: Tue, 17 Feb 2015 12:33:23 -0500 Subject: [Wannier] Wannier orbitals optimized in one direction Message-ID: Hi all, The Wannier orbitals maximumally localized along only one direction was described in this reference Phys. Rev. Lett. 97, 107602 (2006). However I can not find any description on this feature in the current Wannier90 code. Is this feature been implemented and released? best wishes, Yun-Peng -- -------------------------------------------------------- Yun-Peng Wang Postdoctoral Associate Department of Physics and the Quantum Theory Project University of Florida ypwang at ufl.edu -------------- next part -------------- An HTML attachment was scrubbed... URL: From elias.assmann at gmail.com Thu Feb 19 18:12:52 2015 From: elias.assmann at gmail.com (Elias Assmann) Date: Thu, 19 Feb 2015 18:12:52 +0100 Subject: [Wannier] disentanglement convergence and frozen window Message-ID: <54E61994.2090609@gmail.com> Hi, I have a calculation where I find that disentanglement does not converge when I use a frozen window. Without the frozen window, disentanglement converges quickly: +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS 1 15.18420341 13.87841728 9.409E-02 1.42 <-- DIS 2 14.48064415 13.51066622 7.179E-02 1.55 <-- DIS 3 13.96026696 13.24672414 5.387E-02 1.69 <-- DIS 4 13.57678297 13.04599162 4.069E-02 1.82 <-- DIS ? 116 12.23570367 12.23570367 8.045E-11 16.87 <-- DIS 117 12.23570367 12.23570367 6.777E-11 17.01 <-- DIS 118 12.23570367 12.23570367 5.708E-11 17.14 <-- DIS 119 12.23570367 12.23570367 4.809E-11 17.27 <-- DIS (The complete ?wout? file is attached.) But when I turn the frozen window on, the procedure seems to get stuck in a loop until it runs out of iterations: +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS 1 12.67123899 12.48798995 1.467E-02 1.37 <-- DIS 2 12.54971488 12.44729442 8.228E-03 1.47 <-- DIS 3 12.49131486 12.42411347 5.409E-03 1.57 <-- DIS 4 12.45357352 12.41102843 3.428E-03 1.68 <-- DIS ? 997 12.39231118 12.39299287 -5.501E-05 106.04 <-- DIS 998 12.39231119 12.39299288 -5.501E-05 106.15 <-- DIS 999 12.39231118 12.39299287 -5.501E-05 106.26 <-- DIS 1000 12.39231119 12.39299288 -5.501E-05 106.36 <-- DIS I tried making the frozen window smaller, but the end result is the same. Also, I have a little trouble understanding the output. I would have expected ?Omega_I(i)? in one row to be equal to ?Omega_I(i-1)? in the next row. And if the spread oscillates, why is Delta always negative? I have actually posted about this calculation before: . The problem was that I cannot get a good Wannier projection on an N?N?N k-mesh with N even. I am revisiting it now because for my current application I need the even-N (specifically, power-of-2) k-mesh. I noticed that an extrinsic band touches my target bands just at the R-point of the BZ (0.5, 0.5, 0.5); and that R is included in even-N but not odd-N k-meshes. So I tried to use disentanglement with that one extra band. But disentanglement does not help. The Wannierization seems to have the same problems in all the cases. Finally, I tried including another band in the disentanglement. In this case, disentanglement does converge nicely, but the Wannierization is not satisfactory either. Elias PS: The immediate motive for this post was that I was the puzzling behavior of the disentanglement. But obviously I would also be grateful for any other hints on how to converge the even-N calculation. -- Elias Assmann Institute of Solid State Physics Vienna University of Technology -------------- next part -------------- +---------------------------------------------------+ | | | WANNIER90 | | | +---------------------------------------------------+ | | | Welcome to the Maximally-Localized | | Generalized Wannier Functions code | | http://www.wannier.org | | | | Wannier90 v2.0 Authors: | | Arash A. Mostofi (Imperial College London) | | Giovanni Pizzi (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | Jonathan R. Yates (University of Oxford) | | | | Wannier90 Contributors: | | Young-Su Lee (KIST, S. Korea) | | Matthew Shelley (Imperial College London) | | Nicolas Poilvert (Harvard) | | | | Wannier77 Authors: | | Nicola Marzari (EPFL) | | Ivo Souza (Universidad del Pais Vasco) | | David Vanderbilt (Rutgers University) | | | | Please cite | | | | [ref] "Wannier90: A Tool for Obtaining Maximally | | Localised Wannier Functions" | | A. A. Mostofi, J. R. Yates, Y.-S. Lee, | | I. Souza, D. Vanderbilt and N. Marzari | | Comput. Phys. Commun. 178, 685 (2008) | | | | in any publications arising from the use of | | this code. For the method please cite | | | | [ref] "Maximally Localized Generalised Wannier | | Functions for Composite Energy Bands" | | N. Marzari and D. Vanderbilt | | Phys. Rev. B 56 12847 (1997) | | | | [ref] "Maximally Localized Wannier Functions | | for Entangled Energy Bands" | | I. Souza, N. Marzari and D. Vanderbilt | | Phys. Rev. B 65 035109 (2001) | | | | | | Copyright (c) 1996-2013 | | A. A. Mostofi, J. R. Yates, Y.-S. Lee, | | I. Souza, D. Vanderbilt and N. Marzari | | | | Release: 2.0 14th October 2013 | | | | This program is free software; you can | | redistribute it and/or modify it under the terms | | of the GNU General Public License as published by | | the Free Software Foundation; either version 2 of | | the License, or (at your option) any later version| | | | This program is distributed in the hope that it | | will be useful, but WITHOUT ANY WARRANTY; without | | even the implied warranty of MERCHANTABILITY or | | FITNESS FOR A PARTICULAR PURPOSE. See the GNU | | General Public License for more details. | | | | You should have received a copy of the GNU General| | Public License along with this program; if not, | | write to the Free Software Foundation, Inc., | | 675 Mass Ave, Cambridge, MA 02139, USA. | | | +---------------------------------------------------+ | Execution started on 19Feb2015 at 16:54:53 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** ------ SYSTEM ------ Lattice Vectors (Ang) a_1 3.842514 0.000000 0.000000 a_2 0.000000 3.842514 0.000000 a_3 0.000000 0.000000 3.842514 Unit Cell Volume: 56.73441 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.635175 0.000000 0.000000 b_2 0.000000 1.635175 0.000000 b_3 0.000000 0.000000 1.635175 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | 1 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | 2 1 0.50000 0.50000 0.50000 | 1.92126 1.92126 1.92126 | | 3 1 0.00000 0.50000 0.50000 | 0.00000 1.92126 1.92126 | | 4 1 0.50000 0.00000 0.50000 | 1.92126 0.00000 1.92126 | | 5 1 0.50000 0.50000 0.00000 | 1.92126 1.92126 0.00000 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 8 x 8 x 8 Total points = 512 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 14 | | Number of input Bloch states : 15 | | Output verbosity (1=low, 5=high) : 1 | | Timing Level (1=low, 5=high) : 1 | | Optimisation (0=memory, 3=speed) : 3 | | Length Unit : Ang | | Post-processing setup (write *.nnkp) : F | | Using Gamma-only branch of algorithms : F | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 10000 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-09 | | Convergence window : 5 | | Iterations between writing output : 100 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : T | | Write on-site energies <0n|H|0n> to file : F | | Use guiding centre to control phases : F | | Use phases for initial projections : F | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : T | | Total number of iterations : 10000 | | Mixing ratio : 0.500 | | Convergence tolerence : 1.000E-10 | | Convergence window : 5 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting interpolated bandstructure : T | | Number of K-path sections : 8 | | Divisions along first K-path section : 50 | | Output format : gnuplot | | Output mode : s-k | *----------------------------------------------------------------------------* | K-space path sections: | | From: R 0.500 0.500 0.500 To: L 0.280 0.280 0.280 | | From: L 0.280 0.280 0.280 To: G 0.000 0.000 0.000 | | From: G 0.000 0.000 0.000 To: D 0.250 0.000 0.000 | | From: D 0.250 0.000 0.000 To: X 0.500 0.000 0.000 | | From: X 0.500 0.000 0.000 To: Z 0.500 0.250 0.000 | | From: Z 0.500 0.250 0.000 To: M 0.500 0.500 0.000 | | From: M 0.500 0.500 0.000 To: S 0.250 0.250 0.000 | | From: S 0.250 0.250 0.000 To: G 0.000 0.000 0.000 | *----------------------------------------------------------------------------* | Plotting Hamiltonian in WF basis : T | *----------------------------------------------------------------------------* Time to read parameters 0.039 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.204397 6 | | 2 0.289061 12 | | 3 0.354026 8 | | 4 0.408794 6 | | 5 0.457045 24 | | 6 0.500668 24 | | 7 0.578122 12 | | 8 0.613191 30 | | 9 0.646360 24 | | 10 0.677908 24 | | 11 0.708052 8 | | 12 0.736964 24 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | The following shells are used: 1 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | +----------------------------------------------------------------------------+ | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.000000 0.204397 11.967991 | | 2 0.000000 0.204397 0.000000 11.967991 | | 3 0.204397 0.000000 0.000000 11.967991 | | 4 0.000000 0.000000 -0.204397 11.967991 | | 5 0.000000 -0.204397 0.000000 11.967991 | | 6 -0.204397 0.000000 0.000000 11.967991 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.000000 0.204397 | | 2 0.000000 0.204397 0.000000 | | 3 0.204397 0.000000 0.000000 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Disentanglement 24.89 Mb | | Wannierise: 28.02 Mb | *----------------------------------------------------------------------------* Starting a new Wannier90 calculation ... Time to get kmesh 0.321 (sec) Reading overlaps from W14_k8.mmn : SrVO3 Reading projections from W14_k8.amn : SrVO3 Time to read overlaps 0.807 (sec) *------------------------------- DISENTANGLE --------------------------------* +----------------------------------------------------------------------------+ | Energy Windows | | --------------- | | Outer: -7.25561 to 6.38241 (eV) | | No frozen states were specified | +----------------------------------------------------------------------------+ Number of target bands to extract: 14 Unitarised projection of Wannier functions ------------------------------------------ A_mn = --> S = A.A^+ --> U = S^-1/2.A In dis_project... done No inner window (linner = F) Extraction of optimally-connected subspace ------------------------------------------ +---------------------------------------------------------------------+<-- DIS | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS +---------------------------------------------------------------------+<-- DIS 1 15.18420341 13.87841728 9.409E-02 1.42 <-- DIS 2 14.48064415 13.51066622 7.179E-02 1.55 <-- DIS 3 13.96026696 13.24672414 5.387E-02 1.69 <-- DIS 4 13.57678297 13.04599162 4.069E-02 1.82 <-- DIS 5 13.29071099 12.88998820 3.109E-02 1.96 <-- DIS 6 13.07409617 12.76703047 2.405E-02 2.09 <-- DIS 7 12.90764871 12.66913932 1.883E-02 2.22 <-- DIS 8 12.77804881 12.59060540 1.489E-02 2.36 <-- DIS 9 12.67598745 12.52721874 1.188E-02 2.49 <-- DIS 10 12.59484538 12.47580334 9.542E-03 2.63 <-- DIS 11 12.52982478 12.43392375 7.713E-03 2.76 <-- DIS 12 12.47738199 12.39968898 6.266E-03 2.89 <-- DIS 13 12.43485423 12.37161623 5.112E-03 3.03 <-- DIS 14 12.40021010 12.34853336 4.185E-03 3.16 <-- DIS 15 12.37187958 12.32950741 3.437E-03 3.30 <-- DIS 16 12.34863588 12.31379149 2.830E-03 3.43 <-- DIS 17 12.32951148 12.30078468 2.335E-03 3.56 <-- DIS 18 12.31373740 12.29000133 1.931E-03 3.70 <-- DIS 19 12.30069841 12.28104742 1.600E-03 3.83 <-- DIS 20 12.28989955 12.27360215 1.328E-03 3.97 <-- DIS 21 12.28094070 12.26740351 1.104E-03 4.10 <-- DIS 22 12.27349700 12.26223688 9.183E-04 4.23 <-- DIS 23 12.26730379 12.25792603 7.650E-04 4.37 <-- DIS 24 12.26214469 12.25432588 6.380E-04 4.51 <-- DIS 25 12.25784234 12.25131675 5.326E-04 4.64 <-- DIS 26 12.25425091 12.24879973 4.450E-04 4.78 <-- DIS 27 12.25125029 12.24669291 3.721E-04 4.91 <-- DIS 28 12.24874128 12.24492837 3.114E-04 5.05 <-- DIS 29 12.24664184 12.24344969 2.607E-04 5.18 <-- DIS 30 12.24488399 12.24220994 2.184E-04 5.32 <-- DIS 31 12.24341128 12.24117006 1.831E-04 5.45 <-- DIS 32 12.24217682 12.24029747 1.535E-04 5.59 <-- DIS 33 12.24114159 12.23956500 1.288E-04 5.72 <-- DIS 34 12.24027306 12.23894994 1.081E-04 5.86 <-- DIS 35 12.23954411 12.23843333 9.076E-05 5.99 <-- DIS 36 12.23893210 12.23799928 7.622E-05 6.13 <-- DIS 37 12.23841812 12.23763453 6.403E-05 6.26 <-- DIS 38 12.23798634 12.23732794 5.380E-05 6.40 <-- DIS 39 12.23762352 12.23707019 4.522E-05 6.53 <-- DIS 40 12.23731859 12.23685345 3.801E-05 6.66 <-- DIS 41 12.23706225 12.23667119 3.196E-05 6.80 <-- DIS 42 12.23684673 12.23651788 2.687E-05 6.93 <-- DIS 43 12.23666549 12.23638892 2.260E-05 7.06 <-- DIS 44 12.23651306 12.23628042 1.901E-05 7.20 <-- DIS 45 12.23638483 12.23618913 1.599E-05 7.33 <-- DIS 46 12.23627697 12.23611232 1.346E-05 7.47 <-- DIS 47 12.23618621 12.23604767 1.132E-05 7.60 <-- DIS 48 12.23610985 12.23599327 9.528E-06 7.73 <-- DIS 49 12.23604559 12.23594748 8.018E-06 7.87 <-- DIS 50 12.23599151 12.23590893 6.748E-06 8.00 <-- DIS 51 12.23594599 12.23587649 5.680E-06 8.14 <-- DIS 52 12.23590768 12.23584918 4.781E-06 8.27 <-- DIS 53 12.23587543 12.23582619 4.025E-06 8.41 <-- DIS 54 12.23584829 12.23580683 3.388E-06 8.54 <-- DIS 55 12.23582543 12.23579053 2.852E-06 8.67 <-- DIS 56 12.23580620 12.23577681 2.401E-06 8.81 <-- DIS 57 12.23579000 12.23576526 2.022E-06 8.94 <-- DIS 58 12.23577636 12.23575553 1.702E-06 9.08 <-- DIS 59 12.23576488 12.23574734 1.433E-06 9.21 <-- DIS 60 12.23575521 12.23574045 1.207E-06 9.34 <-- DIS 61 12.23574707 12.23573464 1.016E-06 9.48 <-- DIS 62 12.23574022 12.23572975 8.556E-07 9.61 <-- DIS 63 12.23573445 12.23572563 7.205E-07 9.75 <-- DIS 64 12.23572959 12.23572217 6.067E-07 9.88 <-- DIS 65 12.23572550 12.23571925 5.109E-07 10.02 <-- DIS 66 12.23572205 12.23571679 4.302E-07 10.15 <-- DIS 67 12.23571915 12.23571472 3.623E-07 10.29 <-- DIS 68 12.23571670 12.23571297 3.051E-07 10.42 <-- DIS 69 12.23571465 12.23571150 2.569E-07 10.56 <-- DIS 70 12.23571291 12.23571027 2.164E-07 10.69 <-- DIS 71 12.23571145 12.23570922 1.822E-07 10.82 <-- DIS 72 12.23571022 12.23570835 1.535E-07 10.96 <-- DIS 73 12.23570919 12.23570761 1.292E-07 11.09 <-- DIS 74 12.23570832 12.23570699 1.088E-07 11.23 <-- DIS 75 12.23570758 12.23570646 9.167E-08 11.36 <-- DIS 76 12.23570697 12.23570602 7.720E-08 11.50 <-- DIS 77 12.23570644 12.23570565 6.502E-08 11.63 <-- DIS 78 12.23570601 12.23570534 5.476E-08 11.76 <-- DIS 79 12.23570564 12.23570507 4.612E-08 11.90 <-- DIS 80 12.23570533 12.23570485 3.884E-08 12.03 <-- DIS 81 12.23570506 12.23570466 3.271E-08 12.17 <-- DIS 82 12.23570484 12.23570451 2.755E-08 12.30 <-- DIS 83 12.23570466 12.23570437 2.320E-08 12.44 <-- DIS 84 12.23570450 12.23570426 1.954E-08 12.57 <-- DIS 85 12.23570437 12.23570417 1.646E-08 12.70 <-- DIS 86 12.23570426 12.23570409 1.386E-08 12.84 <-- DIS 87 12.23570416 12.23570402 1.168E-08 12.97 <-- DIS 88 12.23570409 12.23570396 9.834E-09 13.11 <-- DIS 89 12.23570402 12.23570392 8.283E-09 13.24 <-- DIS 90 12.23570396 12.23570388 6.976E-09 13.37 <-- DIS 91 12.23570392 12.23570384 5.876E-09 13.51 <-- DIS 92 12.23570388 12.23570382 4.949E-09 13.64 <-- DIS 93 12.23570384 12.23570379 4.168E-09 13.78 <-- DIS 94 12.23570381 12.23570377 3.511E-09 13.91 <-- DIS 95 12.23570379 12.23570376 2.957E-09 14.05 <-- DIS 96 12.23570377 12.23570374 2.491E-09 14.18 <-- DIS 97 12.23570375 12.23570373 2.098E-09 14.32 <-- DIS 98 12.23570374 12.23570372 1.767E-09 14.45 <-- DIS 99 12.23570373 12.23570371 1.488E-09 14.58 <-- DIS 100 12.23570372 12.23570370 1.253E-09 14.72 <-- DIS 101 12.23570371 12.23570370 1.056E-09 14.85 <-- DIS 102 12.23570370 12.23570369 8.892E-10 14.99 <-- DIS 103 12.23570370 12.23570369 7.490E-10 15.12 <-- DIS 104 12.23570369 12.23570368 6.309E-10 15.26 <-- DIS 105 12.23570369 12.23570368 5.314E-10 15.39 <-- DIS 106 12.23570368 12.23570368 4.476E-10 15.52 <-- DIS 107 12.23570368 12.23570368 3.770E-10 15.66 <-- DIS 108 12.23570368 12.23570367 3.175E-10 15.79 <-- DIS 109 12.23570368 12.23570367 2.675E-10 15.93 <-- DIS 110 12.23570367 12.23570367 2.253E-10 16.06 <-- DIS 111 12.23570367 12.23570367 1.897E-10 16.20 <-- DIS 112 12.23570367 12.23570367 1.598E-10 16.33 <-- DIS 113 12.23570367 12.23570367 1.346E-10 16.47 <-- DIS 114 12.23570367 12.23570367 1.134E-10 16.60 <-- DIS 115 12.23570367 12.23570367 9.551E-11 16.73 <-- DIS 116 12.23570367 12.23570367 8.045E-11 16.87 <-- DIS 117 12.23570367 12.23570367 6.777E-11 17.01 <-- DIS 118 12.23570367 12.23570367 5.708E-11 17.14 <-- DIS 119 12.23570367 12.23570367 4.809E-11 17.27 <-- DIS <<< Delta < 1.000E-10 over 5 iterations >>> <<< Disentanglement convergence criteria satisfied >>> Final Omega_I 12.23570367 (Ang^2) +----------------------------------------------------------------------------+ Time to disentangle bands 16.382 (sec) Writing checkpoint file W14_k8.chk... done *------------------------------- WANNIERISE ---------------------------------* +--------------------------------------------------------------------+<-- CONV | Iter Delta Spread RMS Gradient Spread (Ang^2) Time |<-- CONV +--------------------------------------------------------------------+<-- CONV ------------------------------------------------------------------------------ Initial State WF centre and spread 1 ( -1.921257, -1.921257, -1.921257 ) 0.74488031 WF centre and spread 2 ( -1.921257, -1.921257, -1.921257 ) 0.74501834 WF centre and spread 3 ( -1.921257, -1.921257, -1.921257 ) 0.74544478 WF centre and spread 4 ( -1.921257, -1.921253, -1.921253 ) 0.95244950 WF centre and spread 5 ( -1.921257, -1.921304, -1.921296 ) 0.95284461 WF centre and spread 6 ( 0.000000, -1.921270, -1.921268 ) 0.89924921 WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98344231 WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98303748 WF centre and spread 9 ( -1.921257, -0.000008, -1.921251 ) 0.89933007 WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98320425 WF centre and spread 11 ( -1.921257, 0.000000, -1.921257 ) 0.98295269 WF centre and spread 12 ( -1.921257, -1.921250, -0.000007 ) 0.89931126 WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98296311 WF centre and spread 14 ( -1.921257, -1.921257, 0.000000 ) 0.98313230 Sum of centres and spreads (-21.133830,-21.133887,-21.133876 ) 12.73726023 0 0.127E+02 0.0000000000 12.7372602333 17.59 <-- CONV O_D= 0.0000011 O_OD= 0.5015555 O_TOT= 12.7372602 <-- SPRD ------------------------------------------------------------------------------ Cycle: 1 WF centre and spread 1 ( -1.921257, -1.921257, -1.921257 ) 0.74537463 WF centre and spread 2 ( -1.921257, -1.921257, -1.921257 ) 0.74536006 WF centre and spread 3 ( -1.921257, -1.921257, -1.921257 ) 0.74577851 WF centre and spread 4 ( -1.921257, -1.891177, -1.891198 ) 1.91900142 WF centre and spread 5 ( -1.921257, -1.920933, -1.921153 ) 0.99653152 WF centre and spread 6 ( 0.000000, -1.921248, -1.921251 ) 0.84781059 WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98436142 WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98395355 WF centre and spread 9 ( -1.921257, 0.000000, -1.921255 ) 0.84799301 WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98432172 WF centre and spread 11 ( -1.921257, 0.000000, -1.921257 ) 0.98410534 WF centre and spread 12 ( -1.921257, -1.921255, 0.000000 ) 0.84812742 WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98407388 WF centre and spread 14 ( -1.921257, -1.921257, 0.000000 ) 0.98427898 Sum of centres and spreads (-21.133830,-21.103414,-21.103659 ) 13.60107204 1 0.864E+00 0.1361462515 13.6010720418 17.84 <-- CONV O_D= 0.9233694 O_OD= 0.4419989 O_TOT= 13.6010720 <-- SPRD Delta: O_D= 0.9233683E+00 O_OD= -0.5955652E-01 O_TOT= 0.8638118E+00 <-- DLTA ------------------------------------------------------------------------------ Cycle: 100 WF centre and spread 1 ( -1.921257, -1.921261, -1.921260 ) 0.74415661 WF centre and spread 2 ( -1.921257, -1.921257, -1.921258 ) 0.74428068 WF centre and spread 3 ( -1.921257, -1.921258, -1.921257 ) 0.74470415 WF centre and spread 4 ( -1.921257, -1.914650, -1.908734 ) 1.08903247 WF centre and spread 5 ( -1.921257, -1.915115, -1.918775 ) 1.01617019 WF centre and spread 6 ( 0.000000, -1.921244, -1.921281 ) 0.83778998 WF centre and spread 7 ( 0.000000, -1.921258, -1.921257 ) 0.98314757 WF centre and spread 8 ( 0.000000, -1.921257, -1.921259 ) 0.98274074 WF centre and spread 9 ( -1.921257, 0.000044, -1.921200 ) 0.84514256 WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98291540 WF centre and spread 11 ( -1.921257, 0.000002, -1.921259 ) 0.98268992 WF centre and spread 12 ( -1.921257, -1.921262, 0.000123 ) 0.84536939 WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98267460 WF centre and spread 14 ( -1.921257, -1.921257, 0.000000 ) 0.98286782 Sum of centres and spreads (-21.133829,-21.121032,-21.118675 ) 12.76368207 100 -0.960E-01 3.5136424880 12.7636820664 43.59 <-- CONV O_D= 0.1243742 O_OD= 0.4036042 O_TOT= 12.7636821 <-- SPRD Delta: O_D= -0.9849820E-01 O_OD= 0.2489687E-02 O_TOT= -0.9600851E-01 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 200 WF centre and spread 1 ( -1.921257, -1.921265, -1.921255 ) 0.74365775 WF centre and spread 2 ( -1.921257, -1.921257, -1.921239 ) 0.74367729 WF centre and spread 3 ( -1.921257, -1.921233, -1.921257 ) 0.74409676 WF centre and spread 4 ( -1.921257, -1.923629, -1.926138 ) 0.98175693 WF centre and spread 5 ( -1.921257, -1.925847, -1.924521 ) 0.98553420 WF centre and spread 6 ( 0.000000, -1.921646, -1.921457 ) 0.85753885 WF centre and spread 7 ( 0.000000, -1.921269, -1.921257 ) 0.98350351 WF centre and spread 8 ( 0.000000, -1.921257, -1.921264 ) 0.98309359 WF centre and spread 9 ( -1.921257, -0.000539, -1.920992 ) 0.87578352 WF centre and spread 10 ( -1.921257, -0.000005, -1.921257 ) 0.98330333 WF centre and spread 11 ( -1.921257, -0.000001, -1.921264 ) 0.98320162 WF centre and spread 12 ( -1.921257, -1.920731, -0.000488 ) 0.87526177 WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98305765 WF centre and spread 14 ( -1.921257, -1.921260, -0.000004 ) 0.98333902 Sum of centres and spreads (-21.133830,-21.141198,-21.142394 ) 12.70680579 200 -0.849E-02 0.1673350632 12.7068057900 70.38 <-- CONV O_D= 0.0144858 O_OD= 0.4566164 O_TOT= 12.7068058 <-- SPRD Delta: O_D= -0.4935387E-03 O_OD= -0.7997100E-02 O_TOT= -0.8490639E-02 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 300 WF centre and spread 1 ( -1.921257, -1.921264, -1.921262 ) 0.74316367 WF centre and spread 2 ( -1.921257, -1.921257, -1.921249 ) 0.74327667 WF centre and spread 3 ( -1.921257, -1.921243, -1.921257 ) 0.74369202 WF centre and spread 4 ( -1.921257, -1.920933, -1.920819 ) 0.99101542 WF centre and spread 5 ( -1.921257, -1.922891, -1.923013 ) 0.99932451 WF centre and spread 6 ( 0.000000, -1.921188, -1.921255 ) 0.83491752 WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98369330 WF centre and spread 8 ( 0.000000, -1.921257, -1.921258 ) 0.98328281 WF centre and spread 9 ( -1.921257, -0.000030, -1.921303 ) 0.84208706 WF centre and spread 10 ( -1.921257, -0.000004, -1.921257 ) 0.98346334 WF centre and spread 11 ( -1.921257, 0.000001, -1.921256 ) 0.98323951 WF centre and spread 12 ( -1.921257, -1.921238, -0.000067 ) 0.84159875 WF centre and spread 13 ( -1.921257, -1.921257, -0.000003 ) 0.98321880 WF centre and spread 14 ( -1.921257, -1.921257, -0.000001 ) 0.98342104 Sum of centres and spreads (-21.133830,-21.135075,-21.135257 ) 12.63939439 300 -0.920E-03 0.1294680116 12.6393943945 94.91 <-- CONV O_D= 0.0025249 O_OD= 0.4011658 O_TOT= 12.6393944 <-- SPRD Delta: O_D= 0.1574534E-02 O_OD= -0.2494255E-02 O_TOT= -0.9197216E-03 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 400 WF centre and spread 1 ( -1.921257, -1.921263, -1.921261 ) 0.74308089 WF centre and spread 2 ( -1.921257, -1.921257, -1.921253 ) 0.74319300 WF centre and spread 3 ( -1.921257, -1.921250, -1.921257 ) 0.74360784 WF centre and spread 4 ( -1.921257, -1.920533, -1.920234 ) 0.99050144 WF centre and spread 5 ( -1.921257, -1.921256, -1.921015 ) 0.99973887 WF centre and spread 6 ( 0.000000, -1.921266, -1.921277 ) 0.83162358 WF centre and spread 7 ( 0.000000, -1.921256, -1.921257 ) 0.98373675 WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98332598 WF centre and spread 9 ( -1.921257, -0.000032, -1.921302 ) 0.84249262 WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98350589 WF centre and spread 11 ( -1.921257, 0.000000, -1.921258 ) 0.98329874 WF centre and spread 12 ( -1.921257, -1.921280, -0.000037 ) 0.84248816 WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98326064 WF centre and spread 14 ( -1.921257, -1.921257, -0.000001 ) 0.98346116 Sum of centres and spreads (-21.133830,-21.133166,-21.132668 ) 12.63731557 400 -0.193E-03 0.4829342810 12.6373155685 119.50 <-- CONV O_D= 0.0003947 O_OD= 0.4012172 O_TOT= 12.6373156 <-- SPRD Delta: O_D= -0.1844448E-03 O_OD= -0.8234306E-05 O_TOT= -0.1926791E-03 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 500 WF centre and spread 1 ( -1.921257, -1.921264, -1.921263 ) 0.74304427 WF centre and spread 2 ( -1.921257, -1.921257, -1.921254 ) 0.74316258 WF centre and spread 3 ( -1.921257, -1.921251, -1.921257 ) 0.74357749 WF centre and spread 4 ( -1.921257, -1.920320, -1.920048 ) 0.99331450 WF centre and spread 5 ( -1.921257, -1.920621, -1.920566 ) 0.99726315 WF centre and spread 6 ( 0.000000, -1.921288, -1.921287 ) 0.83680395 WF centre and spread 7 ( 0.000000, -1.921256, -1.921257 ) 0.98375451 WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98334340 WF centre and spread 9 ( -1.921257, -0.000033, -1.921335 ) 0.83985912 WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98352584 WF centre and spread 11 ( -1.921257, -0.000001, -1.921261 ) 0.98329737 WF centre and spread 12 ( -1.921257, -1.921315, -0.000040 ) 0.83990217 WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98327974 WF centre and spread 14 ( -1.921257, -1.921261, -0.000001 ) 0.98347621 Sum of centres and spreads (-21.133830,-21.132383,-21.132085 ) 12.63760431 500 -0.693E-03 1.5229837731 12.6376043076 144.08 <-- CONV O_D= 0.0007886 O_OD= 0.4011120 O_TOT= 12.6376043 <-- SPRD Delta: O_D= -0.6831789E-03 O_OD= -0.1020180E-04 O_TOT= -0.6933807E-03 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 600 WF centre and spread 1 ( -1.921257, -1.921262, -1.921262 ) 0.74301676 WF centre and spread 2 ( -1.921257, -1.921257, -1.921255 ) 0.74313352 WF centre and spread 3 ( -1.921257, -1.921253, -1.921257 ) 0.74354813 WF centre and spread 4 ( -1.921257, -1.920264, -1.920796 ) 0.99141633 WF centre and spread 5 ( -1.921257, -1.921245, -1.921000 ) 1.00137087 WF centre and spread 6 ( 0.000000, -1.921273, -1.921297 ) 0.83004821 WF centre and spread 7 ( 0.000000, -1.921256, -1.921257 ) 0.98376852 WF centre and spread 8 ( 0.000000, -1.921257, -1.921257 ) 0.98335737 WF centre and spread 9 ( -1.921257, -0.000019, -1.921312 ) 0.84130248 WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98353805 WF centre and spread 11 ( -1.921257, 0.000000, -1.921261 ) 0.98331783 WF centre and spread 12 ( -1.921257, -1.921271, -0.000049 ) 0.84133894 WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98329191 WF centre and spread 14 ( -1.921257, -1.921259, -0.000002 ) 0.98349023 Sum of centres and spreads (-21.133830,-21.132875,-21.133264 ) 12.63593916 600 -0.460E-04 0.3053234213 12.6359391597 168.54 <-- CONV O_D= 0.0006372 O_OD= 0.3995983 O_TOT= 12.6359392 <-- SPRD Delta: O_D= -0.3959045E-04 O_OD= -0.6420781E-05 O_TOT= -0.4601124E-04 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 700 WF centre and spread 1 ( -1.921257, -1.921261, -1.921258 ) 0.74298092 WF centre and spread 2 ( -1.921257, -1.921257, -1.921255 ) 0.74309990 WF centre and spread 3 ( -1.921257, -1.921254, -1.921257 ) 0.74351448 WF centre and spread 4 ( -1.921257, -1.921050, -1.921183 ) 0.99406778 WF centre and spread 5 ( -1.921257, -1.921611, -1.921902 ) 0.99676520 WF centre and spread 6 ( 0.000000, -1.921252, -1.921252 ) 0.83767131 WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98378691 WF centre and spread 8 ( 0.000000, -1.921257, -1.921258 ) 0.98337545 WF centre and spread 9 ( -1.921257, -0.000027, -1.921233 ) 0.83880781 WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98355738 WF centre and spread 11 ( -1.921257, 0.000000, -1.921255 ) 0.98332760 WF centre and spread 12 ( -1.921257, -1.921257, -0.000028 ) 0.83844576 WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98331068 WF centre and spread 14 ( -1.921257, -1.921259, 0.000000 ) 0.98350882 Sum of centres and spreads (-21.133830,-21.133999,-21.134396 ) 12.63621999 700 -0.489E-05 0.1389541615 12.6362199941 193.11 <-- CONV O_D= 0.0001782 O_OD= 0.4003382 O_TOT= 12.6362200 <-- SPRD Delta: O_D= -0.1538829E-05 O_OD= -0.3347164E-05 O_TOT= -0.4885993E-05 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 800 WF centre and spread 1 ( -1.921257, -1.921264, -1.921263 ) 0.74304391 WF centre and spread 2 ( -1.921257, -1.921257, -1.921255 ) 0.74308313 WF centre and spread 3 ( -1.921257, -1.921254, -1.921257 ) 0.74349770 WF centre and spread 4 ( -1.921257, -1.916242, -1.916539 ) 1.01810587 WF centre and spread 5 ( -1.921257, -1.919294, -1.918593 ) 1.00459377 WF centre and spread 6 ( 0.000000, -1.921257, -1.921246 ) 0.83455118 WF centre and spread 7 ( 0.000000, -1.921257, -1.921257 ) 0.98379683 WF centre and spread 8 ( 0.000000, -1.921257, -1.921258 ) 0.98338531 WF centre and spread 9 ( -1.921257, 0.000330, -1.921043 ) 0.85230675 WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98356873 WF centre and spread 11 ( -1.921257, 0.000000, -1.921261 ) 0.98346768 WF centre and spread 12 ( -1.921257, -1.921037, 0.000328 ) 0.85197909 WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98332157 WF centre and spread 14 ( -1.921257, -1.921260, -0.000001 ) 0.98363106 Sum of centres and spreads (-21.133829,-21.126308,-21.125902 ) 12.69233257 800 -0.651E-01 0.9520563599 12.6923325690 217.76 <-- CONV O_D= 0.0382919 O_OD= 0.4183370 O_TOT= 12.6923326 <-- SPRD Delta: O_D= -0.7441768E-01 O_OD= 0.9340001E-02 O_TOT= -0.6507768E-01 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 900 WF centre and spread 1 ( -1.921257, -1.921264, -1.921262 ) 0.74295233 WF centre and spread 2 ( -1.921257, -1.921257, -1.921260 ) 0.74305848 WF centre and spread 3 ( -1.921257, -1.921258, -1.921257 ) 0.74347301 WF centre and spread 4 ( -1.921257, -1.919846, -1.919621 ) 0.99656685 WF centre and spread 5 ( -1.921257, -1.920184, -1.920323 ) 1.00244222 WF centre and spread 6 ( 0.000000, -1.921347, -1.921359 ) 0.83063245 WF centre and spread 7 ( 0.000000, -1.921258, -1.921257 ) 0.98381287 WF centre and spread 8 ( 0.000000, -1.921257, -1.921258 ) 0.98340113 WF centre and spread 9 ( -1.921257, -0.000130, -1.921398 ) 0.83799096 WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98358825 WF centre and spread 11 ( -1.921257, -0.000001, -1.921263 ) 0.98337580 WF centre and spread 12 ( -1.921257, -1.921409, -0.000118 ) 0.83781478 WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98334057 WF centre and spread 14 ( -1.921257, -1.921263, -0.000002 ) 0.98355651 Sum of centres and spreads (-21.133829,-21.131731,-21.131635 ) 12.63600621 900 -0.219E-04 0.0844560422 12.6360062136 242.27 <-- CONV O_D= 0.0027348 O_OD= 0.3975678 O_TOT= 12.6360062 <-- SPRD Delta: O_D= 0.1552736E-05 O_OD= -0.2347281E-04 O_TOT= -0.2192007E-04 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 1000 WF centre and spread 1 ( -1.921257, -1.921263, -1.921262 ) 0.74289746 WF centre and spread 2 ( -1.921257, -1.921257, -1.921258 ) 0.74301800 WF centre and spread 3 ( -1.921257, -1.921257, -1.921257 ) 0.74343231 WF centre and spread 4 ( -1.921257, -1.920186, -1.920396 ) 0.99409489 WF centre and spread 5 ( -1.921257, -1.921106, -1.920683 ) 1.00157466 WF centre and spread 6 ( 0.000000, -1.921265, -1.921266 ) 0.83027199 WF centre and spread 7 ( 0.000000, -1.921260, -1.921257 ) 0.98383164 WF centre and spread 8 ( 0.000000, -1.921257, -1.921260 ) 0.98341958 WF centre and spread 9 ( -1.921257, -0.000078, -1.921323 ) 0.83877077 WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98360334 WF centre and spread 11 ( -1.921257, -0.000001, -1.921262 ) 0.98337089 WF centre and spread 12 ( -1.921257, -1.921331, -0.000069 ) 0.83859007 WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98335547 WF centre and spread 14 ( -1.921257, -1.921263, -0.000001 ) 0.98355165 Sum of centres and spreads (-21.133830,-21.132783,-21.132553 ) 12.63378272 1000 -0.105E-03 0.1061981124 12.6337827231 266.93 <-- CONV O_D= 0.0010956 O_OD= 0.3969835 O_TOT= 12.6337827 <-- SPRD Delta: O_D= 0.9396274E-04 O_OD= -0.1989288E-03 O_TOT= -0.1049660E-03 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 1100 WF centre and spread 1 ( -1.921257, -1.921263, -1.921262 ) 0.74291693 WF centre and spread 2 ( -1.921257, -1.921257, -1.921259 ) 0.74301056 WF centre and spread 3 ( -1.921257, -1.921258, -1.921257 ) 0.74342496 WF centre and spread 4 ( -1.921257, -1.917001, -1.917963 ) 1.00059317 WF centre and spread 5 ( -1.921257, -1.913699, -1.911814 ) 1.10243478 WF centre and spread 6 ( 0.000000, -1.921181, -1.921168 ) 0.83088709 WF centre and spread 7 ( 0.000000, -1.921259, -1.921257 ) 0.98383926 WF centre and spread 8 ( 0.000000, -1.921257, -1.921259 ) 0.98342701 WF centre and spread 9 ( -1.921257, 0.000069, -1.921313 ) 0.84379915 WF centre and spread 10 ( -1.921257, 0.000000, -1.921257 ) 0.98361560 WF centre and spread 11 ( -1.921257, -0.000003, -1.921265 ) 0.98342856 WF centre and spread 12 ( -1.921257, -1.921307, 0.000066 ) 0.84365746 WF centre and spread 13 ( -1.921257, -1.921257, 0.000000 ) 0.98336733 WF centre and spread 14 ( -1.921257, -1.921265, -0.000003 ) 0.98360762 Sum of centres and spreads (-21.133829,-21.121938,-21.121011 ) 12.75200949 1100 -0.428E+00 22.5078370862 12.7520094948 291.57 <-- CONV O_D= 0.1106563 O_OD= 0.4056495 O_TOT= 12.7520095 <-- SPRD Delta: O_D= -0.4304381E+00 O_OD= 0.2564998E-02 O_TOT= -0.4278731E+00 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 1200 WF centre and spread 1 ( -1.921257, -1.921262, -1.921261 ) 0.74288897 WF centre and spread 2 ( -1.921257, -1.921257, -1.921259 ) 0.74300240 WF centre and spread 3 ( -1.921257, -1.921259, -1.921257 ) 0.74341663 WF centre and spread 4 ( -1.921257, -1.911980, -1.914059 ) 1.05204221 WF centre and spread 5 ( -1.921257, -1.920325, -1.921809 ) 1.00238347 WF centre and spread 6 ( 0.000000, -1.921263, -1.921277 ) 0.83103944 WF centre and spread 7 ( 0.000000, -1.921260, -1.921257 ) 0.98383895 WF centre and spread 8 ( 0.000000, -1.921257, -1.921260 ) 0.98342676 WF centre and spread 9 ( -1.921257, -0.000060, -1.921314 ) 0.83746262 WF centre and spread 10 ( -1.921257, -0.000001, -1.921257 ) 0.98360945 WF centre and spread 11 ( -1.921257, -0.000001, -1.921262 ) 0.98338652 WF centre and spread 12 ( -1.921257, -1.921320, -0.000065 ) 0.83712546 WF centre and spread 13 ( -1.921257, -1.921257, -0.000001 ) 0.98336151 WF centre and spread 14 ( -1.921257, -1.921262, -0.000001 ) 0.98356873 Sum of centres and spreads (-21.133830,-21.123764,-21.127340 ) 12.69055313 1200 0.489E-01 6.4928296904 12.6905531286 316.08 <-- CONV O_D= 0.0578442 O_OD= 0.3970053 O_TOT= 12.6905531 <-- SPRD Delta: O_D= 0.4889312E-01 O_OD= 0.5564310E-04 O_TOT= 0.4894876E-01 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 1300 WF centre and spread 1 ( -1.921257, -1.921267, -1.921266 ) 0.74288879 WF centre and spread 2 ( -1.921256, -1.921257, -1.921268 ) 0.74297659 WF centre and spread 3 ( -1.921256, -1.921268, -1.921257 ) 0.74338808 WF centre and spread 4 ( -1.921257, -1.917580, -1.915218 ) 1.00205728 WF centre and spread 5 ( -1.921217, -1.920680, -1.917795 ) 1.00803022 WF centre and spread 6 ( -0.000050, -1.921341, -1.921301 ) 0.82983463 WF centre and spread 7 ( 0.000000, -1.921267, -1.921257 ) 0.98385922 WF centre and spread 8 ( 0.000000, -1.921257, -1.921268 ) 0.98344867 WF centre and spread 9 ( -1.921259, -0.000003, -1.921299 ) 0.84756414 WF centre and spread 10 ( -1.921258, 0.000000, -1.921257 ) 0.98363511 WF centre and spread 11 ( -1.921257, 0.000001, -1.921263 ) 0.98346053 WF centre and spread 12 ( -1.921260, -1.921307, 0.000144 ) 0.84763613 WF centre and spread 13 ( -1.921258, -1.921257, -0.000002 ) 0.98339277 WF centre and spread 14 ( -1.921257, -1.921268, 0.000000 ) 0.98362519 Sum of centres and spreads (-21.133844,-21.129752,-21.124307 ) 12.66579735 1300 -0.137E-02 0.0833867283 12.6657973452 340.41 <-- CONV O_D= 0.0148652 O_OD= 0.4152285 O_TOT= 12.6657973 <-- SPRD Delta: O_D= 0.1682063E-02 O_OD= -0.3051271E-02 O_TOT= -0.1369209E-02 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 1400 WF centre and spread 1 ( -1.921257, -1.921262, -1.921260 ) 0.74285554 WF centre and spread 2 ( -1.921256, -1.921257, -1.921264 ) 0.74297282 WF centre and spread 3 ( -1.921256, -1.921265, -1.921257 ) 0.74338568 WF centre and spread 4 ( -1.921257, -1.920644, -1.919174 ) 0.99729906 WF centre and spread 5 ( -1.921228, -1.920734, -1.920408 ) 1.00500890 WF centre and spread 6 ( -0.000032, -1.921301, -1.921284 ) 0.82835369 WF centre and spread 7 ( 0.000000, -1.921267, -1.921257 ) 0.98385592 WF centre and spread 8 ( 0.000000, -1.921257, -1.921268 ) 0.98344445 WF centre and spread 9 ( -1.921258, -0.000104, -1.921345 ) 0.83696177 WF centre and spread 10 ( -1.921258, 0.000000, -1.921257 ) 0.98362573 WF centre and spread 11 ( -1.921257, 0.000000, -1.921260 ) 0.98340298 WF centre and spread 12 ( -1.921258, -1.921339, -0.000104 ) 0.83670136 WF centre and spread 13 ( -1.921258, -1.921257, -0.000001 ) 0.98338047 WF centre and spread 14 ( -1.921257, -1.921266, 0.000000 ) 0.98358213 Sum of centres and spreads (-21.133834,-21.132954,-21.131140 ) 12.63483049 1400 -0.198E-03 0.0859981670 12.6348304873 364.45 <-- CONV O_D= 0.0015519 O_OD= 0.3975749 O_TOT= 12.6348305 <-- SPRD Delta: O_D= 0.6904552E-03 O_OD= -0.8887935E-03 O_TOT= -0.1983382E-03 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 1500 WF centre and spread 1 ( -1.921257, -1.921260, -1.921258 ) 0.74285430 WF centre and spread 2 ( -1.921256, -1.921257, -1.921262 ) 0.74297265 WF centre and spread 3 ( -1.921256, -1.921263, -1.921257 ) 0.74338557 WF centre and spread 4 ( -1.921257, -1.921416, -1.921743 ) 0.99463356 WF centre and spread 5 ( -1.921231, -1.920948, -1.921295 ) 1.00520053 WF centre and spread 6 ( -0.000028, -1.921299, -1.921258 ) 0.82728710 WF centre and spread 7 ( 0.000000, -1.921266, -1.921257 ) 0.98385523 WF centre and spread 8 ( 0.000000, -1.921257, -1.921266 ) 0.98344367 WF centre and spread 9 ( -1.921258, -0.000052, -1.921247 ) 0.83768202 WF centre and spread 10 ( -1.921258, 0.000000, -1.921257 ) 0.98362415 WF centre and spread 11 ( -1.921257, 0.000001, -1.921258 ) 0.98340056 WF centre and spread 12 ( -1.921258, -1.921280, -0.000032 ) 0.83812503 WF centre and spread 13 ( -1.921258, -1.921257, 0.000000 ) 0.98337865 WF centre and spread 14 ( -1.921257, -1.921262, 0.000001 ) 0.98357293 Sum of centres and spreads (-21.133832,-21.133818,-21.134390 ) 12.63341595 1500 -0.547E-04 0.2955254271 12.6334159513 388.90 <-- CONV O_D= 0.0001876 O_OD= 0.3975246 O_TOT= 12.6334160 <-- SPRD Delta: O_D= -0.3265040E-04 O_OD= -0.2209536E-04 O_TOT= -0.5474576E-04 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 1600 WF centre and spread 1 ( -1.921257, -1.921260, -1.921259 ) 0.74285441 WF centre and spread 2 ( -1.921256, -1.921257, -1.921262 ) 0.74297340 WF centre and spread 3 ( -1.921256, -1.921263, -1.921257 ) 0.74338654 WF centre and spread 4 ( -1.921257, -1.920544, -1.919287 ) 0.99623647 WF centre and spread 5 ( -1.921236, -1.921071, -1.920368 ) 1.00473628 WF centre and spread 6 ( -0.000023, -1.921281, -1.921286 ) 0.82832768 WF centre and spread 7 ( 0.000000, -1.921265, -1.921257 ) 0.98385508 WF centre and spread 8 ( 0.000000, -1.921257, -1.921264 ) 0.98344336 WF centre and spread 9 ( -1.921258, -0.000050, -1.921295 ) 0.83706596 WF centre and spread 10 ( -1.921258, 0.000001, -1.921257 ) 0.98362453 WF centre and spread 11 ( -1.921257, -0.000001, -1.921263 ) 0.98339542 WF centre and spread 12 ( -1.921258, -1.921281, -0.000047 ) 0.83725630 WF centre and spread 13 ( -1.921258, -1.921257, 0.000000 ) 0.98337849 WF centre and spread 14 ( -1.921257, -1.921263, -0.000002 ) 0.98357376 Sum of centres and spreads (-21.133832,-21.133048,-21.131103 ) 12.63410770 1600 -0.719E-04 0.0814358282 12.6341077037 413.32 <-- CONV O_D= 0.0015016 O_OD= 0.3969024 O_TOT= 12.6341077 <-- SPRD Delta: O_D= 0.1243968E-02 O_OD= -0.1315893E-02 O_TOT= -0.7192470E-04 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done Cycle: 1700 WF centre and spread 1 ( -1.921257, -1.921260, -1.921259 ) 0.74285292 WF centre and spread 2 ( -1.921256, -1.921257, -1.921261 ) 0.74297274 WF centre and spread 3 ( -1.921256, -1.921262, -1.921257 ) 0.74338604 WF centre and spread 4 ( -1.921257, -1.920972, -1.920844 ) 0.99632250 WF centre and spread 5 ( -1.921236, -1.921050, -1.921031 ) 1.00523960 WF centre and spread 6 ( -0.000022, -1.921273, -1.921286 ) 0.82720889 WF centre and spread 7 ( 0.000000, -1.921264, -1.921257 ) 0.98385452 WF centre and spread 8 ( 0.000000, -1.921257, -1.921264 ) 0.98344271 WF centre and spread 9 ( -1.921258, -0.000052, -1.921293 ) 0.83531194 WF centre and spread 10 ( -1.921258, 0.000000, -1.921257 ) 0.98362301 WF centre and spread 11 ( -1.921257, 0.000000, -1.921262 ) 0.98339460 WF centre and spread 12 ( -1.921258, -1.921279, -0.000057 ) 0.83538549 WF centre and spread 13 ( -1.921258, -1.921257, 0.000000 ) 0.98337661 WF centre and spread 14 ( -1.921257, -1.921262, -0.000001 ) 0.98356982 Sum of centres and spreads (-21.133831,-21.133446,-21.133329 ) 12.62994139 1700 -0.497E-05 0.2441202832 12.6299413945 437.68 <-- CONV O_D= 0.0001115 O_OD= 0.3941262 O_TOT= 12.6299414 <-- SPRD Delta: O_D= -0.4175676E-05 O_OD= -0.7899815E-06 O_TOT= -0.4965657E-05 <-- DLTA ------------------------------------------------------------------------------ Writing checkpoint file W14_k8.chk... done | +---------------------------------------------------+ | Execution started on 19Feb2015 at 17:01:26 | +---------------------------------------------------+ ****************************************************************************** * -> Using CODATA 2006 constant values * * (http://physics.nist.gov/cuu/Constants/index.html) * * -> Using Bohr value from CODATA * ****************************************************************************** ------ SYSTEM ------ Lattice Vectors (Ang) a_1 3.842514 0.000000 0.000000 a_2 0.000000 3.842514 0.000000 a_3 0.000000 0.000000 3.842514 Unit Cell Volume: 56.73441 (Ang^3) Reciprocal-Space Vectors (Ang^-1) b_1 1.635175 0.000000 0.000000 b_2 0.000000 1.635175 0.000000 b_3 0.000000 0.000000 1.635175 *----------------------------------------------------------------------------* | Site Fractional Coordinate Cartesian Coordinate (Ang) | +----------------------------------------------------------------------------+ | 1 1 0.00000 0.00000 0.00000 | 0.00000 0.00000 0.00000 | | 2 1 0.50000 0.50000 0.50000 | 1.92126 1.92126 1.92126 | | 3 1 0.00000 0.50000 0.50000 | 0.00000 1.92126 1.92126 | | 4 1 0.50000 0.00000 0.50000 | 1.92126 0.00000 1.92126 | | 5 1 0.50000 0.50000 0.00000 | 1.92126 1.92126 0.00000 | *----------------------------------------------------------------------------* ------------ K-POINT GRID ------------ Grid size = 8 x 8 x 8 Total points = 512 *---------------------------------- MAIN ------------------------------------* | Number of Wannier Functions : 14 | | Number of input Bloch states : 15 | | Output verbosity (1=low, 5=high) : 1 | | Timing Level (1=low, 5=high) : 1 | | Optimisation (0=memory, 3=speed) : 3 | | Length Unit : Ang | | Post-processing setup (write *.nnkp) : F | | Using Gamma-only branch of algorithms : F | *----------------------------------------------------------------------------* *------------------------------- WANNIERISE ---------------------------------* | Total number of iterations : 10000 | | Number of CG steps before reset : 5 | | Trial step length for line search : 2.000 | | Convergence tolerence : 0.100E-09 | | Convergence window : 5 | | Iterations between writing output : 100 | | Iterations between backing up to disk : 100 | | Write r^2_nm to file : F | | Write xyz WF centres to file : T | | Write on-site energies <0n|H|0n> to file : F | | Use guiding centre to control phases : T | | Use phases for initial projections : F | | Iterations before starting guiding centres: 0 | | Iterations between using guiding centres : 1 | *----------------------------------------------------------------------------* *------------------------------- DISENTANGLE --------------------------------* | Using band disentanglement : T | | Total number of iterations : 10000 | | Mixing ratio : 0.500 | | Convergence tolerence : 1.000E-10 | | Convergence window : 5 | *----------------------------------------------------------------------------* *-------------------------------- PLOTTING ----------------------------------* | Plotting interpolated bandstructure : T | | Number of K-path sections : 8 | | Divisions along first K-path section : 50 | | Output format : gnuplot | | Output mode : s-k | *----------------------------------------------------------------------------* | K-space path sections: | | From: R 0.500 0.500 0.500 To: L 0.280 0.280 0.280 | | From: L 0.280 0.280 0.280 To: G 0.000 0.000 0.000 | | From: G 0.000 0.000 0.000 To: D 0.250 0.000 0.000 | | From: D 0.250 0.000 0.000 To: X 0.500 0.000 0.000 | | From: X 0.500 0.000 0.000 To: Z 0.500 0.250 0.000 | | From: Z 0.500 0.250 0.000 To: M 0.500 0.500 0.000 | | From: M 0.500 0.500 0.000 To: S 0.250 0.250 0.000 | | From: S 0.250 0.250 0.000 To: G 0.000 0.000 0.000 | *----------------------------------------------------------------------------* | Plotting Hamiltonian in WF basis : T | *----------------------------------------------------------------------------* Time to read parameters 0.041 (sec) *---------------------------------- K-MESH ----------------------------------* +----------------------------------------------------------------------------+ | Distance to Nearest-Neighbour Shells | | ------------------------------------ | | Shell Distance (Ang^-1) Multiplicity | | ----- ----------------- ------------ | | 1 0.204397 6 | | 2 0.289061 12 | | 3 0.354026 8 | | 4 0.408794 6 | | 5 0.457045 24 | | 6 0.500668 24 | | 7 0.578122 12 | | 8 0.613191 30 | | 9 0.646360 24 | | 10 0.677908 24 | | 11 0.708052 8 | | 12 0.736964 24 | +----------------------------------------------------------------------------+ | The b-vectors are chosen automatically | | The following shells are used: 1 | +----------------------------------------------------------------------------+ | Shell # Nearest-Neighbours | | ----- -------------------- | | 1 6 | +----------------------------------------------------------------------------+ | Completeness relation is fully satisfied [Eq. (B1), PRB 56, 12847 (1997)] | +----------------------------------------------------------------------------+ | b_k Vectors (Ang^-1) and Weights (Ang^2) | | ---------------------------------------- | | No. b_k(x) b_k(y) b_k(z) w_b | | --- -------------------------------- -------- | | 1 0.000000 0.000000 0.204397 11.967991 | | 2 0.000000 0.204397 0.000000 11.967991 | | 3 0.204397 0.000000 0.000000 11.967991 | | 4 0.000000 0.000000 -0.204397 11.967991 | | 5 0.000000 -0.204397 0.000000 11.967991 | | 6 -0.204397 0.000000 0.000000 11.967991 | +----------------------------------------------------------------------------+ | b_k Directions (Ang^-1) | | ----------------------- | | No. x y z | | --- -------------------------------- | | 1 0.000000 0.000000 0.204397 | | 2 0.000000 0.204397 0.000000 | | 3 0.204397 0.000000 0.000000 | +----------------------------------------------------------------------------+ *============================================================================* | MEMORY ESTIMATE | | Maximum RAM allocated during each phase of the calculation | *============================================================================* | Disentanglement 24.89 Mb | | Wannierise: 28.02 Mb | *----------------------------------------------------------------------------* Reading restart information from file W14_k8.chk : written on 19Feb2015 at 17:01:24 ... done Restarting Wannier90 from plotting routines ... *---------------------------------------------------------------------------* | PLOTTING | *---------------------------------------------------------------------------* Calculating interpolated band-structure Time to calculate interpolated band structure 0.248 (sec) Time for plotting 0.908 (sec) Total Execution Time 1.334 (sec) *===========================================================================* | TIMING INFORMATION | *===========================================================================* | Tag Ncalls Time (s)| |---------------------------------------------------------------------------| |kmesh: get : 1 0.317| |plot: main : 1 0.908| *---------------------------------------------------------------------------* All done: wannier90 exiting From giovanni.pizzi at epfl.ch Fri Feb 20 15:26:37 2015 From: giovanni.pizzi at epfl.ch (Giovanni Pizzi) Date: Fri, 20 Feb 2015 14:26:37 +0000 Subject: [Wannier] disentanglement convergence and frozen window In-Reply-To: <54E61994.2090609@gmail.com> References: <54E61994.2090609@gmail.com> Message-ID: <12CB916B-5402-439C-AC2E-411F10F0D13B@epfl.ch> Dear Elias, I don't know it is useful in your case, one should probably look deeper into the band structure, but you may want to give a look to the attached file: it is a new feature (contributed by Gabriele Sclauzero, ETH Zurich) for disentangling only within spherical regions of k space (typically, near specific k-points). The attached PDF is the documentation of the new feature, that is still only in the private development branch and not yet released. If you think it could be useful for you, we can send you the source code. Best, Giovanni -- Giovanni Pizzi Post-doctoral Research Scientist EPFL STI IMX THEOS MXC 340 (B?timent MXC) Station 12 CH-1015 Lausanne (Switzerland) Phone: +41 21 69 31124 On 19 Feb 2015, at 18:12, Elias Assmann wrote: > Hi, > > I have a calculation where I find that disentanglement does not > converge when I use a frozen window. Without the frozen window, > disentanglement converges quickly: > > +---------------------------------------------------------------------+<-- DIS > | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS > +---------------------------------------------------------------------+<-- DIS > 1 15.18420341 13.87841728 9.409E-02 1.42 <-- DIS > 2 14.48064415 13.51066622 7.179E-02 1.55 <-- DIS > 3 13.96026696 13.24672414 5.387E-02 1.69 <-- DIS > 4 13.57678297 13.04599162 4.069E-02 1.82 <-- DIS > ? > 116 12.23570367 12.23570367 8.045E-11 16.87 <-- DIS > 117 12.23570367 12.23570367 6.777E-11 17.01 <-- DIS > 118 12.23570367 12.23570367 5.708E-11 17.14 <-- DIS > 119 12.23570367 12.23570367 4.809E-11 17.27 <-- DIS > > (The complete ?wout? file is attached.) But when I turn the frozen > window on, the procedure seems to get stuck in a loop until it runs > out of iterations: > > +---------------------------------------------------------------------+<-- DIS > | Iter Omega_I(i-1) Omega_I(i) Delta (frac.) Time |<-- DIS > +---------------------------------------------------------------------+<-- DIS > 1 12.67123899 12.48798995 1.467E-02 1.37 <-- DIS > 2 12.54971488 12.44729442 8.228E-03 1.47 <-- DIS > 3 12.49131486 12.42411347 5.409E-03 1.57 <-- DIS > 4 12.45357352 12.41102843 3.428E-03 1.68 <-- DIS > ? > 997 12.39231118 12.39299287 -5.501E-05 106.04 <-- DIS > 998 12.39231119 12.39299288 -5.501E-05 106.15 <-- DIS > 999 12.39231118 12.39299287 -5.501E-05 106.26 <-- DIS > 1000 12.39231119 12.39299288 -5.501E-05 106.36 <-- DIS > > I tried making the frozen window smaller, but the end result is the > same. > > Also, I have a little trouble understanding the output. I would have > expected ?Omega_I(i)? in one row to be equal to ?Omega_I(i-1)? in the > next row. And if the spread oscillates, why is Delta always negative? > > I have actually posted about this calculation before: > . > The problem was that I cannot get a good Wannier projection on an > N?N?N k-mesh with N even. > > I am revisiting it now because for my current application I need the > even-N (specifically, power-of-2) k-mesh. I noticed that an extrinsic > band touches my target bands just at the R-point of the BZ (0.5, 0.5, > 0.5); and that R is included in even-N but not odd-N k-meshes. So I > tried to use disentanglement with that one extra band. > > But disentanglement does not help. The Wannierization seems to have > the same problems in all the cases. > > Finally, I tried including another band in the disentanglement. In > this case, disentanglement does converge nicely, but the > Wannierization is not satisfactory either. > > > Elias > > > PS: The immediate motive for this post was that I was the puzzling > behavior of the disentanglement. But obviously I would also be > grateful for any other hints on how to converge the even-N > calculation. > > -- > Elias Assmann > Institute of Solid State Physics > Vienna University of Technology > > _______________________________________________ > 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: tutorial_20.pdf Type: application/pdf Size: 393303 bytes Desc: tutorial_20.pdf URL: From sharmajncasr at gmail.com Fri Feb 20 15:34:14 2015 From: sharmajncasr at gmail.com (SRKC Sharma Yamijala) Date: Fri, 20 Feb 2015 20:04:14 +0530 Subject: [Wannier] Extra bands in Frozen window Message-ID: Dear all, Can some body comment on this unusual observation? It will be really helpful to me to proceed further. Sincerely, Sharma. ******************************************************** *Chaitanya Sharma,* *Prof. Pati'*s group, Chemistry and Physics Materials unit, JNCASR, BANGLORE, Lab:: (080-2208) 2581, 2809 https://sites.google.com/site/sharmasrkcyamijala/ ********************************************************* On Mon, Feb 16, 2015 at 9:35 PM, SRKC Sharma Yamijala < sharmajncasr at gmail.com> wrote: > Dear all, > > I am getting extra bands in the frozen window energy range, which I > suppose shouldn't come according to the definition of the window. I have > observed this behavior consistently in my system (BaRuO3 in 4H phase, i.e. > hexagonal symmetry) when I tried to project d-orbitals on to Ru atoms. > > I have attached the drive-links containing the required files for > wannier90 along with the original bandstructure (unscaled.agr) from > espresso for reference. In the attached files I have performed the > calculations with 4*4*4 mesh, but, I have observed the same behavior even > with 12*12*12 mesh. > > Could you please let me know, where I am going wrong? > > Thanking you, > Sincerely, > Sharma. > > baruo3.amn > > > baruo3.eig > > > baruo3.mmn > > > baruo3.nnkp > > > baruo3.win > > > baruo3.wout > > > baruo3_band.agr > > > unscaled.agr > > > > > > > > > > ******************************************************** > *Chaitanya Sharma,* > *Prof. Pati'*s group, > Chemistry and Physics Materials unit, > JNCASR, BANGLORE, > Lab:: (080-2208) 2581, 2809 > https://sites.google.com/site/sharmasrkcyamijala/ > ********************************************************* > -------------- next part -------------- An HTML attachment was scrubbed... URL: From elias.assmann at gmail.com Tue Feb 24 18:59:02 2015 From: elias.assmann at gmail.com (Elias Assmann) Date: Tue, 24 Feb 2015 18:59:02 +0100 Subject: [Wannier] disentanglement convergence and frozen window In-Reply-To: <12CB916B-5402-439C-AC2E-411F10F0D13B@epfl.ch> References: <54E61994.2090609@gmail.com> <12CB916B-5402-439C-AC2E-411F10F0D13B@epfl.ch> Message-ID: <54ECBBE6.7080008@gmail.com> Hi List, I have figured out what the problem was with my calculation, and have only myself to blame. I closer look at the bandstructure revealed that I should have included two more bands in the disentanglement. Using this (i.e., num_wann = 14, num_bands = 17) and a frozen window, Wannier90 works like a charm. Elias From krzysztof.dymkowski at mat.ethz.ch Sat Feb 28 12:36:43 2015 From: krzysztof.dymkowski at mat.ethz.ch (Dymkowski Krzysztof Pawel) Date: Sat, 28 Feb 2015 11:36:43 +0000 Subject: [Wannier] problem with num_exclude_bands while using w90chk2chk.x Message-ID: Dear All, I was recently trying to convert my seedname.chk to seedname.chk.fmt using utility tool: w90chk2chk.x. I was able to run tests provided without any errors. I also was able to produce seedname.chk.fmt for both test1 and test2. Now I am trying to do NiO benchmark (paramagnetic calculations) and do later on to use of this for DMFT calculations. When runnig w90chk2chk.x I got segmentation fault. I have added two lines to w90chk2chk.f90: allocate(exclude_bands(num_exclude_bands),stat=ierr) ! ****KD***** if (ierr/=0) call io_error('Error allocating exclude_bands in param_read') !*****KD***** And it seems to work for my benchmark. In the attachment FILES I am sending you the main inptu/output files from the run with modified w90chk2chk.f90. Without modification I get the following error while runnig w90chk2chk.x: forrtl: severe (174): SIGSEGV, segmentation fault occurred Image PC Routine Line Source w90chk2chk.x 00000000005C3FE1 Unknown Unknown Unknown w90chk2chk.x 00000000005C2737 Unknown Unknown Unknown w90chk2chk.x 000000000056FE64 Unknown Unknown Unknown w90chk2chk.x 000000000056FC76 Unknown Unknown Unknown w90chk2chk.x 000000000052892F Unknown Unknown Unknown w90chk2chk.x 000000000052C92D Unknown Unknown Unknown libpthread.so.0 00007FABA32A40A0 Unknown Unknown Unknown w90chk2chk.x 00000000005D2D26 Unknown Unknown Unknown w90chk2chk.x 0000000000548D2D Unknown Unknown Unknown w90chk2chk.x 0000000000546026 Unknown Unknown Unknown w90chk2chk.x 0000000000405A57 w90_conv_mp_conv_ 115 w90chk2chk.F90 w90chk2chk.x 00000000004040B8 MAIN__ 593 w90chk2chk.F90 w90chk2chk.x 0000000000403AFE Unknown Unknown Unknown libc.so.6 00007FABA2AA2EAD Unknown Unknown Unknown w90chk2chk.x 00000000004039E9 Unknown Unknown Unknown I have attached log file from w90chk2chk (w90chk2chk_vannila.log?) from run without any modifications. It stops at work after reading bands. I have compiled wannier90 using the following settings: F90 = /opt/intel/bin/ifort #COMMS= MPIF90=/opt/intel/impi/5.0.3.048/bin64/mpif90 FCOPTS=-O2 -heap-arrays -g -traceback LDOPTS=-O2 -g -traceback LIBDIR = /opt/intel/mkl/lib/intel64 LIBS = -L$(LIBDIR) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential -lpthread Is there a problem with my compilation or have I found a bug? Regards, Krzysztof Dymkowski -------------- next part -------------- An HTML attachment was scrubbed... URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: FILES.tar.bz2 Type: application/x-bzip2 Size: 78453 bytes Desc: FILES.tar.bz2 URL: -------------- next part -------------- A non-text attachment was scrubbed... Name: w90chk2chk_vannila.log Type: text/x-log Size: 94 bytes Desc: w90chk2chk_vannila.log URL: