[Wannier] Issue with BoltzWann to calculate thermoelectric properties of skutterudite CoSb3 (Bang C. Huynh)
Nicki Frank Hinsche
nicki.hinsche at physik.uni-halle.de
Sat Aug 15 09:54:50 CEST 2015
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:
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> Today's Topics:
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> 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>
> To: 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>
> 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>
> To: wannier at quantum-espresso.org
> Subject: [Wannier] Issue with BoltzWann to calculate thermoelectric
> properties of skutterudite CoSb3
> Message-ID: <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].
> 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
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