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<div class="moz-cite-prefix">Dear Bang,<br>
<br>
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).<br>
<br>
For what concerns your results, many aspects may influence the
result: pseudos, cutoffs, kpoints, ...<br>
In particular, I see that in the SCF you are using a 1x1x1 shifted
k-grid, too small. <br>
The results of our paper used the following parameters:<br>
<br>
K_POINTS automatic<br>
6 6 6 0 0 0<br>
<br>
and the following pseudos from the QE website:<br>
<br>
Co 58.9332 Co.pz-nd-rrkjus.UPF<br>
Sb 121.760 Sb.pz-bhs.UPF<br>
<br>
other relevant parameters include a m-p smearing with
degauss=0.02, and an electron conv_thr of 1.e-12.<br>
<br>
Best,<br>
Giovanni<br>
<br>
<br>
<br>
<br>
On 08/19/2015 09:01 AM, Bang C. Huynh wrote:<br>
</div>
<blockquote cite="mid:7d5e6f16d095fda5f5fc1616ea7e58ed@cam.ac.uk"
type="cite">
<meta http-equiv="Content-Type" content="text/html;
charset=windows-1252">
<p>Dear Jesse,</p>
<p>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.</p>
<p>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.</p>
<p> </p>
<p>Regards,</p>
<div>---<br>
<pre><strong>Bang C. Huynh
</strong><em>Natural Sciences Tripos (Part IB)</em><strong>
</strong>Peterhouse
University of Cambridge
CB2 1RD
The United Kingdom</pre>
</div>
<p>On 16-08-2015 06:52, Jesse Vaitkus wrote:</p>
<blockquote type="cite" style="padding-left:5px;
border-left:#1010ff 2px solid; margin-left:5px"><!-- html ignored --><!-- head ignored --><!-- meta ignored -->
<div dir="ltr">
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;">Hello Bang,</div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;"> </div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;">you state that you have "<span
style="font-size: 13.3333330154419px; font-family:
arial,sans-serif;">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 </span><span
style="font-size: 13.3333330154419px; font-family:
arial,sans-serif;">(lattice constant in this case),</span><span
style="font-family: arial,sans-serif; font-size:
13.3333330154419px;"> the relaxed ion positions will be
meaningless. </span>While it may look fine in VESTA, if
your atoms positions are out by a scaling factor then
they'll still look fine.<span style="font-family:
arial,sans-serif; font-size: 13.3333330154419px;"> Often
the observed lattice constant and that obtained by DFT are
vastly different. </span></div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;"> </div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;"><span style="font-size:
13.3333330154419px; font-family: arial,sans-serif;">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.</span></div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;"><span style="font-size:
13.3333330154419px; font-family: arial,sans-serif;"> </span></div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;"><span style="font-size:
13.3333330154419px; font-family: arial,sans-serif;">My
apologies if you have already tried this.</span></div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;"><span style="font-size:
13.3333330154419px; font-family: arial,sans-serif;"> </span></div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;"><span style="font-size:
13.3333330154419px; font-family: arial,sans-serif;">Cheers,</span></div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;"><span style="font-size:
13.3333330154419px; font-family: arial,sans-serif;">Jesse
Vaitkus</span></div>
<div class="gmail_default" style="font-family:
arial,helvetica,sans-serif;"> </div>
<div class="gmail_extra"><br>
<div class="gmail_quote">On 15 August 2015 at 22:44, Bang C.
Huynh <span><<a moz-do-not-send="true"
href="mailto:cbh31@cam.ac.uk">cbh31@cam.ac.uk</a>></span>
wrote:<br>
<blockquote class="gmail_quote" style="margin: 0 0 0 .8ex;
border-left: 1px #ccc solid; padding-left: 1ex;"><span
style="text-decoration: underline;"></span>
<div style="font-size: 10pt;">
<p>Dear Nicki,</p>
<p>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:</p>
<p><a moz-do-not-send="true"
href="https://dl.dropboxusercontent.com/u/21657676/skut5.tar.gz">https://dl.dropboxusercontent.com/u/21657676/skut5.tar.gz</a></p>
<p>I'm not sure what could have gone wrong... I've
checked the crystal structure with VESTA and it
appeared fine.</p>
<p> </p>
<p>Regards,</p>
<div>---<br>
<pre><strong>Bang C. Huynh
</strong>Peterhouse
University of Cambridge
CB2 1RD
The United Kingdom</pre>
</div>
<p>On 15-08-2015 09:54, Nicki Frank Hinsche wrote:</p>
<blockquote style="padding-left: 5px; border-left:
#1010ff 2px solid; margin-left: 5px;">
<pre>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
--------------------------------------------------------</pre>
<blockquote style="padding-left: 5px; border-left:
#1010ff 2px solid; margin-left: 5px;">Am
15.08.2015 um 02:27 schrieb <a
moz-do-not-send="true"
href="mailto:wannier-request@quantum-espresso.org:">wannier-request@quantum-espresso.org:</a>
Send Wannier mailing list submissions to <a
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To subscribe or unsubscribe via the World Wide
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or, via email, send a message with subject or body
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When replying, please edit your Subject line so it
is more 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 <<a moz-do-not-send="true"
href="mailto:szaboa@iis.ee.ethz.ch">szaboa@iis.ee.ethz.ch</a>>
To: <a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>
Subject: [Wannier] numerical issues with atoms at
the center of the unit cell Message-ID: <<a
moz-do-not-send="true"
href="mailto:55CDE88A.8080007@iis.ee.ethz.ch">55CDE88A.8080007@iis.ee.ethz.ch</a>>
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" <<a moz-do-not-send="true"
href="mailto:cbh31@cam.ac.uk">cbh31@cam.ac.uk</a>>
To: <a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>
Subject: [Wannier] Issue with BoltzWann to
calculate thermoelectric properties of
skutterudite CoSb3 Message-ID: <<a
moz-do-not-send="true"
href="mailto:ca836a00462f123174c6d3aaed3bcfee@cam.ac.uk">ca836a00462f123174c6d3aaed3bcfee@cam.ac.uk</a>>
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 (<a
moz-do-not-send="true"
href="http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html">http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html</a>
[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:
<a moz-do-not-send="true"
href="https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz">https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz</a>
[<a moz-do-not-send="true"
href="https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz">2</a>].
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] <a
moz-do-not-send="true"
href="http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html">http://mailman.qe-forge.org/pipermail/wannier/2015-February/000972.html</a>
[2] <a moz-do-not-send="true"
href="https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz">https://dl.dropboxusercontent.com/u/21657676/skut6_outputs.tar.gz</a>
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Giovanni Pizzi
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EPFL STI IMX THEOS
MXC 340 (Bâtiment MXC)
Station 12
CH-1015 Lausanne (Switzerland)
Phone: +41 21 69 31124</pre>
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