[Wannier] Issue with BoltzWann to calculate thermoelectric properties of skutterudite CoSb3

Giovanni Pizzi giovanni.pizzi at epfl.ch
Tue Aug 25 11:51:42 CEST 2015


Dear Bang,

the change of band gap type with strain is normal; bands shift with 
strain, and the derivative of the energy shifts with strain is 
band-dependent (you can look for "deformation potentials" in the 
literature for more info).

For what concerns your results, many aspects may influence the result: 
pseudos, cutoffs, kpoints, ...
In particular, I see that in the SCF you are using a 1x1x1 shifted 
k-grid, too small.
The results of our paper used the following parameters:

K_POINTS automatic
  6 6 6 0 0 0

and the following pseudos from the QE website:

  Co  58.9332  Co.pz-nd-rrkjus.UPF
  Sb 121.760   Sb.pz-bhs.UPF

other relevant parameters include a m-p smearing with degauss=0.02, and 
an electron conv_thr of 1.e-12.

Best,
Giovanni




On 08/19/2015 09:01 AM, Bang C. Huynh wrote:
>
> Dear Jesse,
>
> Thank you for your comments. Previously I didn't want to try to do a 
> variable-cell relaxation because I thought if I used the lattice 
> constant that has also been used to generate the published results 
> (16.95 a.u.) things *should* work out fine. They obviously didn't. So 
> currently I am trying to do a vc-relax but it's taking a bit long to 
> converge when I start with 16.95 a.u. So in the meantime I made a few 
> more nscf runs with other lattice constants (e.g. 16.0, 16.5, 16.7) 
> and amazingly I observed a trend that when I decreased the lattice 
> constant the band gap at gamma opened up. So perhaps what I am going 
> to do now is to start a vc-relax with the initial lattice constant of 
> 16.5 maybe, and hope for faster convergence.
>
> What puzzles me though is that these lattice constants that allow for 
> the *correct* (or reasonable, at least) band gap at gamma (and 
> probably reasonable transport properties?) deviate significantly from 
> that published by Pizzi and a few other sources e.g. Hammerschmidt et 
> al., Phys. Status Solidi A 210, No. 1, 131–139 (2013). So I'm not sure 
> if this is the problem with the pseudopotentials I'm using, or with 
> something else more fundamental.
>
> Regards,
>
> ---
> *Bang C. Huynh
> */Natural Sciences Tripos (Part IB)/*
> *Peterhouse
> University of Cambridge
> CB2 1RD
> The United Kingdom
>
> On 16-08-2015 06:52, Jesse Vaitkus wrote:
>
>> Hello Bang,
>> you state that you have "calculated with lattice parameter 17.1540 
>> bohr (experimental) after the positions of the Sb atoms were 
>> relaxed". I think you might be slightly misunderstanding what was 
>> asked. While it is important to optimise the atomic co-ordinates 
>> within your box, if you do not relax the cell vectors themselves 
>> (lattice constant in this case), the relaxed ion positions will be 
>> meaningless. While it may look fine in VESTA, if your atoms positions 
>> are out by a scaling factor then they'll still look fine. Often the 
>> observed lattice constant and that obtained by DFT are vastly different.
>> You should make sure that you output the forces, typically one aims 
>> to get values lower than 0.01 eV/Ang. If you see values on the order 
>> of 1 eV/Ang then your system is not relaxed at all. I'm not very well 
>> versed in Quantum Espresso so I unfortunately cannot tell you the 
>> inputs for this.
>> My apologies if you have already tried this.
>> Cheers,
>> Jesse Vaitkus
>>
>> On 15 August 2015 at 22:44, Bang C. Huynh <cbh31 at cam.ac.uk 
>> <mailto:cbh31 at cam.ac.uk>> wrote:
>>
>>     Dear Nicki,
>>
>>     Thank you very much for your reply. I've checked and indeed there
>>     is no direct band gap at gamma. I have tried to recalculate the
>>     electronic structure with plane-wave basis sets with different
>>     pseudopotentials and different lattice constants, before and
>>     after Sb-atom relaxations. However every time the band structure
>>     was almost the same, and no band gap could be observed at gamma.
>>     An example of this is attached (just from plane waves, no Wannier
>>     interpolation), calculated with lattice parameter 17.1540 bohr
>>     (experimental) after the positions of the Sb atoms were relaxed,
>>     using PBE exchange-correlation functionals (instead of PZ-LDA
>>     exch-corr like last time). Here are the full inputs and outputs:
>>
>>     https://dl.dropboxusercontent.com/u/21657676/skut5.tar.gz
>>
>>     I'm not sure what could have gone wrong... I've checked the
>>     crystal structure with VESTA and it appeared fine.
>>
>>     Regards,
>>
>>     ---
>>
>>     *Bang C. Huynh
>>     *Peterhouse
>>     University of Cambridge
>>     CB2 1RD
>>     The United Kingdom
>>
>>     On 15-08-2015 09:54, Nicki Frank Hinsche wrote:
>>
>>         Dear Bang,
>>
>>         I think it is rather an „issue" regarding your electronic structure calculation.
>>         Your bands only qualitatively agree with published results of Pizzi or e.g. Madsen (Comput. Phys. Commun. 2006 175, 67).
>>         You have no fundamental direct bandgap at \Gamma (or at least it is one order of mag. smaller than it should be).
>>         This explains your relatively small Seebeck at Ef, too. Maybe you could volume-relax the system, try „strain"
>>         (volumes a bit off the equilibrium) or „play" with different functionals to open up the gap.
>>
>>         good luck
>>         Nicki
>>
>>         --------------------------------------------------------
>>         Nicki Frank Hinsche, Dr. rer. nat.
>>         Institute of physics - Theoretical physics,
>>         Martin-Luther-University Halle-Wittenberg,
>>         Von-Seckendorff-Platz 1, Room 1.07
>>         D-06120 Halle/Saale, Germany
>>         Tel.: ++49 345 5525460
>>         --------------------------------------------------------
>>
>>             Am 15.08.2015 um 02:27 schrieb
>>             wannier-request at quantum-espresso.org:
>>             <mailto:wannier-request at quantum-espresso.org:> Send
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>>             specific than "Re: Contents of Wannier digest..." Today's
>>             Topics: 1. numerical issues with atoms at the center of
>>             the unit cell (Aron Szabo) 2. Issue with BoltzWann to
>>             calculate thermoelectric properties of skutterudite CoSb3
>>             (Bang C. Huynh)
>>             ----------------------------------------------------------------------
>>             Message: 1 Date: Fri, 14 Aug 2015 15:09:30 +0200 From:
>>             Aron Szabo <szaboa at iis.ee.ethz.ch
>>             <mailto:szaboa at iis.ee.ethz.ch>> To:
>>             wannier at quantum-espresso.org
>>             <mailto:wannier at quantum-espresso.org> Subject: [Wannier]
>>             numerical issues with atoms at the center of the unit
>>             cell Message-ID: <55CDE88A.8080007 at iis.ee.ethz.ch
>>             <mailto:55CDE88A.8080007 at iis.ee.ethz.ch>> Content-Type:
>>             text/plain; charset=utf-8; format=flowed Dear Wannier90
>>             users and developers, I have experienced a strange
>>             behavior of Wannier90. I was using VASP to do the SCF
>>             simulation and generate the initial projections of a
>>             system, where I had scandium over MoS2. I was using
>>             Sc:sp3-1;Sc:l=2;Mo:l=2;S:l=1; as projections. And when
>>             running wannier90, most of the Wannier functions had
>>             reasonably small (2-3 A^2) spreads even at the first
>>             step, except those that were corresponding to the l=2 (d
>>             orbital) projections of the 3rd and 9th Sc atoms (>100
>>             A^2), and they remained large during the minimization. It
>>             was suspicious that those atoms had direct z coordinates
>>             very close to 0.5, and I thought this error might have
>>             been related to this fact. So I have shifted all the
>>             atoms with 0.025 in the z direction, and calculated
>>             everything again, and now the spreads were as small for
>>             those orbitals as for every other, while the system
>>             itself was in fact the same, since a shift does not
>>             change anything in a periodic system. So it seems like
>>             there is some numerical instability when atom coordinates
>>             are very close to the half of a lattice vector. I don't
>>             know if it is related to VASP or wannier90. I can
>>             circumvent it easily now that I know it. I was just
>>             wondering if anyone else has experienced the same, or
>>             maybe have any guess where this error could originate
>>             from. I can provide additional details if anyone is
>>             interested. The original POSCAR file is below. Best
>>             regards, Aron Szabo POSCAR: MoS2+Sc 3.18300000000000 1.0
>>             0.0 0.0 0.0 1.73205080757 0.0 0.0 0.0 9.5617407071622829
>>             Sc Mo S 12 2 4 Direct 0.0000000000000000
>>             -0.0000000000000000 0.3265600783327190 0.0
>>             0.3333332999999996 0.4146745116137508 0.0000000000000000
>>             -0.0000000000000000 0.5006405198480147 0.0
>>             0.3333332999999996 0.5867734775290360 0.0000000000000000
>>             -0.0000000000000000 0.6736668439773074 0.0
>>             0.3333332999999996 0.7587831003021329 0.5000000000000000
>>             0.5000000000000000 0.3265600783327190 0.5
>>             0.8333332999999996 0.4146745116137508 0.5
>>             0.5000000000000000 0.5006405198480147 0.5
>>             0.8333332999999996 0.5867734775290360 0.5
>>             0.5000000000000000 0.6736668439773074 0.5
>>             0.8333332999999996 0.7587831003021329 -0.0000000000000000
>>             -0.0000000000000000 0.2132268304255010 0.5000000000000000
>>             0.5000000000000000 0.2132268304255010 0.0
>>             0.3333332999999996 0.2689120454016644 0.0
>>             0.3333332999999996 0.1626395725698760 0.5
>>             0.8333332999999996 0.2689120454016644 0.5
>>             0.8333332999999996 0.1626395725698760
>>             ------------------------------ Message: 2 Date: Sat, 15
>>             Aug 2015 02:27:36 +0200 From: "Bang C. Huynh"
>>             <cbh31 at cam.ac.uk <mailto:cbh31 at cam.ac.uk>> To:
>>             wannier at quantum-espresso.org
>>             <mailto:wannier at quantum-espresso.org> Subject: [Wannier]
>>             Issue with BoltzWann to calculate thermoelectric
>>             properties of skutterudite CoSb3 Message-ID:
>>             <ca836a00462f123174c6d3aaed3bcfee at cam.ac.uk
>>             <mailto:ca836a00462f123174c6d3aaed3bcfee at cam.ac.uk>>
>>             Content-Type: text/plain; charset="us-ascii" Dear all, I
>>             have recently tried to use Quantum ESPRESSO, Wannier90
>>             and BoltzWann to calculate the thermoelectric properties
>>             of CoSb3. However my results aren't quite as expected in
>>             the sense that they don't seem to agree well with those
>>             published in D. Volja et al., Phys. Rev. B 85, 245211
>>             (2012) and G. Pizzi et al., Comp. Phys. Comm. 185,
>>             422-429 (2014). For instance please see the attached plot
>>             for the seebeck_xx coefficient. I have checked out this
>>             thread in the mail archive
>>             (http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html
>>             [1]) and tried to use the same lattice parameters as
>>             reported in G. Pizzi (2014). I have also tried to relax
>>             the Sb atoms but to no avail. The band structure however
>>             agrees pretty well with that shown in G. Pizzi (2014).
>>             Below are my inputs. Please also see the additional
>>             output files here:
>>             https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz
>>             [2
>>             <https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz>].
>>             The Fermi energy is 8.1265 eV using the pseudopotentials
>>             as specified in the nscf input file. I'm pretty much new
>>             to using these packages so any help would be greatly
>>             appreciated. Thank you very much. My apology if this
>>             issue seems repeated. Regards, -- BANG C. HUYNH Natural
>>             Sciences (Part IB) Peterhouse University of Cambridge CB2
>>             1RD The United Kingdom ====== skut6.nscf ====== &CONTROL
>>             title = skutterudite , calculation = 'nscf' , outdir =
>>             '/home/bang/Desktop/skutterudite/skut6/' , wfcdir =
>>             '/home/bang/Desktop/skutterudite/skut6/' , pseudo_dir =
>>             '/home/bang/Desktop/skutterudite/pseudo/' , prefix =
>>             'skut6' , / &SYSTEM ibrav = 3, celldm(1) = 16.95, nat =
>>             16, ntyp = 2, ecutwfc = 30 , ecutrho = 240 , nbnd = 100,
>>             occupations = 'smearing' , starting_spin_angle = .false.
>>             , degauss = 0.06 , smearing = 'gaussian' , / &ELECTRONS /
>>             &IONS / ATOMIC_SPECIES Co 58.93000 Co.pz-nd-rrkjus.UPF Sb
>>             121.76000 Sb.pz-bhs.UPF ATOMIC_POSITIONS (alat) Co
>>             0.250000000 0.250000000 0.250000000 0 0 0 Co 0.250000000
>>             0.750000000 0.750000000 0 0 0 Co 0.750000000 0.250000000
>>             0.750000000 0 0 0 Co 0.750000000 0.750000000 0.250000000
>>             0 0 0 Sb 0.000000000 0.336000000 0.159000000 Sb
>>             -0.159000000 0.000000000 0.336000000 Sb 0.000000000
>>             -0.336000000 -0.159000000 Sb 0.159000000 0.000000000
>>             -0.336000000 Sb -0.000000000 0.336000000 -0.159000000 Sb
>>             0.336000000 0.159000000 0.000000000 Sb 0.000000000
>>             -0.336000000 0.159000000 Sb -0.336000000 -0.159000000
>>             0.000000000 Sb 0.159000000 -0.000000000 0.336000000 Sb
>>             0.336000000 -0.159000000 0.000000000 Sb -0.159000000
>>             0.000000000 -0.336000000 Sb -0.336000000 0.159000000
>>             0.000000000 K_POINTS crystal 64 0.00000000 0.00000000
>>             0.00000000 1.562500e-02 0.00000000 0.00000000 0.25000000
>>             1.562500e-02 0.00000000 0.00000000 0.50000000
>>             1.562500e-02 0.00000000 0.00000000 0.75000000
>>             1.562500e-02 0.00000000 0.25000000 0.00000000
>>             1.562500e-02 0.00000000 0.25000000 0.25000000
>>             1.562500e-02 0.00000000 0.25000000 0.50000000
>>             1.562500e-02 0.00000000 0.25000000 0.75000000
>>             1.562500e-02 0.00000000 0.50000000 0.00000000
>>             1.562500e-02 0.00000000 0.50000000 0.25000000
>>             1.562500e-02 0.00000000 0.50000000 0.50000000
>>             1.562500e-02 0.00000000 0.50000000 0.75000000
>>             1.562500e-02 0.00000000 0.75000000 0.00000000
>>             1.562500e-02 0.00000000 0.75000000 0.25000000
>>             1.562500e-02 0.00000000 0.75000000 0.50000000
>>             1.562500e-02 0.00000000 0.75000000 0.75000000
>>             1.562500e-02 0.25000000 0.00000000 0.00000000
>>             1.562500e-02 0.25000000 0.00000000 0.25000000
>>             1.562500e-02 0.25000000 0.00000000 0.50000000
>>             1.562500e-02 0.25000000 0.00000000 0.75000000
>>             1.562500e-02 0.25000000 0.25000000 0.00000000
>>             1.562500e-02 0.25000000 0.25000000 0.25000000
>>             1.562500e-02 0.25000000 0.25000000 0.50000000
>>             1.562500e-02 0.25000000 0.25000000 0.75000000
>>             1.562500e-02 0.25000000 0.50000000 0.00000000
>>             1.562500e-02 0.25000000 0.50000000 0.25000000
>>             1.562500e-02 0.25000000 0.50000000 0.50000000
>>             1.562500e-02 0.25000000 0.50000000 0.75000000
>>             1.562500e-02 0.25000000 0.75000000 0.00000000
>>             1.562500e-02 0.25000000 0.75000000 0.25000000
>>             1.562500e-02 0.25000000 0.75000000 0.50000000
>>             1.562500e-02 0.25000000 0.75000000 0.75000000
>>             1.562500e-02 0.50000000 0.00000000 0.00000000
>>             1.562500e-02 0.50000000 0.00000000 0.25000000
>>             1.562500e-02 0.50000000 0.00000000 0.50000000
>>             1.562500e-02 0.50000000 0.00000000 0.75000000
>>             1.562500e-02 0.50000000 0.25000000 0.00000000
>>             1.562500e-02 0.50000000 0.25000000 0.25000000
>>             1.562500e-02 0.50000000 0.25000000 0.50000000
>>             1.562500e-02 0.50000000 0.25000000 0.75000000
>>             1.562500e-02 0.50000000 0.50000000 0.00000000
>>             1.562500e-02 0.50000000 0.50000000 0.25000000
>>             1.562500e-02 0.50000000 0.50000000 0.50000000
>>             1.562500e-02 0.50000000 0.50000000 0.75000000
>>             1.562500e-02 0.50000000 0.75000000 0.00000000
>>             1.562500e-02 0.50000000 0.75000000 0.25000000
>>             1.562500e-02 0.50000000 0.75000000 0.50000000
>>             1.562500e-02 0.50000000 0.75000000 0.75000000
>>             1.562500e-02 0.75000000 0.00000000 0.00000000
>>             1.562500e-02 0.75000000 0.00000000 0.25000000
>>             1.562500e-02 0.75000000 0.00000000 0.50000000
>>             1.562500e-02 0.75000000 0.00000000 0.75000000
>>             1.562500e-02 0.75000000 0.25000000 0.00000000
>>             1.562500e-02 0.75000000 0.25000000 0.25000000
>>             1.562500e-02 0.75000000 0.25000000 0.50000000
>>             1.562500e-02 0.75000000 0.25000000 0.75000000
>>             1.562500e-02 0.75000000 0.50000000 0.00000000
>>             1.562500e-02 0.75000000 0.50000000 0.25000000
>>             1.562500e-02 0.75000000 0.50000000 0.50000000
>>             1.562500e-02 0.75000000 0.50000000 0.75000000
>>             1.562500e-02 0.75000000 0.75000000 0.00000000
>>             1.562500e-02 0.75000000 0.75000000 0.25000000
>>             1.562500e-02 0.75000000 0.75000000 0.50000000
>>             1.562500e-02 0.75000000 0.75000000 0.75000000
>>             1.562500e-02 ====== skut6.win ====== #restart = plot
>>             #wannier_plot = true #bands_plot = true
>>             #bands_plot_format = xmgr num_bands = 100 num_wann = 56
>>             dis_win_max = 20.d0 dis_win_min = 2.d0 dis_froz_max =
>>             8.1265 !Fermi energy dis_num_iter = 1200 dis_mix_ratio =
>>             1.d0 num_iter = 300 #num_print_cycles = 50 begin
>>             unit_cell_cart !body-centered cubic bohr 8.475 8.475
>>             8.475 -8.475 8.475 8.475 -8.475 -8.475 8.475 end
>>             unit_cell_cart begin atoms_cart bohr Co 4.237500000
>>             4.237500000 4.237500000 Co 4.237500000 12.712500000
>>             12.712500000 Co 12.712500000 4.237500000 12.712500000 Co
>>             12.712500000 12.712500000 4.237500000 Sb 0.000000000
>>             5.695200000 2.695050000 Sb -2.695050000 0.000000000
>>             5.695200000 Sb 0.000000000 -5.695200000 -2.695050000 Sb
>>             2.695050000 0.000000000 -5.695200000 Sb 0.000000000
>>             5.695200000 -2.695050000 Sb 5.695200000 2.695050000
>>             0.000000000 Sb 0.000000000 -5.695200000 2.695050000 Sb
>>             -5.695200000 -2.695050000 0.000000000 Sb 2.695050000
>>             0.000000000 5.695200000 Sb 5.695200000 -2.695050000
>>             0.000000000 Sb -2.695050000 0.000000000 -5.695200000 Sb
>>             -5.695200000 2.695050000 0.000000000 End atoms_cart begin
>>             projections Co:l=2:r=5 Sb:l=1:r=3 end projections begin
>>             kpoint_path G 0.00000 0.00000 0.00000 H 0.50000 -0.50000
>>             -0.50000 H 0.50000 -0.50000 -0.50000 P 0.75000 0.25000
>>             -0.25000 P 0.75000 0.25000 -0.25000 N 0.50000 0.00000
>>             0.00000 N 0.50000 0.00000 0.00000 G 0.00000 0.00000
>>             0.00000 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 !!! -- 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 = 60
>>             boltz_mu_min = 6. boltz_mu_max = 10. boltz_mu_step = 0.01
>>             boltz_temp_min = 300. boltz_temp_max = 300.
>>             boltz_temp_step = 50 boltz_relax_time = 10. !! Next
>>             variable is commented because 2 is its default value
>>             !num_elec_per_state = 2 !!! --- End of BoltzWann input
>>             --- !!! Links: ------ [1]
>>             http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html
>>             [2]
>>             https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz
>>             -------------- next part -------------- An HTML
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>>     http://mailman.qe-forge.org/cgi-bin/mailman/listinfo/wannier
>>
>>
>>
>> -- 
>>
>> ————————————————————————————————
>> Mr. Jesse Vaitkus MAIP
>> BAppSc(Phys) Hons, BAppSc(Nano)
>>
>> PhD candidate
>> Room 14.6.02
>>
>> Chemical and Quantum Physics
>> School of Applied Sciences
>> RMIT University
>> Victoria 3001
>> Australia
>>
>> jesse.vaitkus at rmit.edu.au <mailto:jesse.vaitkus at rmit.edu.au>
>> ————————————————————————————————
>
>
> _______________________________________________
> Wannier mailing list
> Wannier at quantum-espresso.org
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-- 
Giovanni Pizzi
Post-doctoral Research Scientist
EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124

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