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<div class="moz-cite-prefix">Hi Oleksandr<br>
<br>
Yes you are right, I just checked in the code, initializinfg the
tetrahedra 2D grids are just considered as 3D grids because of
the periodicity. <br>
<br>
As for results I used tetrahedra for dos and pdos ( in 3D systems)
and results are fine. Never used it for scf calculations though. <br>
Pietro <br>
<br>
On 02/14/2019 09:11 AM, Oleksandr Motornyi wrote:<br>
</div>
<blockquote type="cite"
cite="mid:20190214081100.B114D72037E@zimbra.polytechnique.fr">
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<p>Hello Pacome and Pietro,</p>
<p>I can confirm that tetrahedra_opt works for the 2D k-point
meshes, both for scf/nscf and dos.x/projwfc.x calculations, so
it should be implemented at least in some way. The other thing
is that I am not convinced with the credibility of results I
obtain, but it is a different story.</p>
<p>Regards,<br>
</p>
<p>Oleksandr<br>
</p>
<pre class="moz-signature" cols="72">Oleksandr Motornyi
PhD
Laboratoire des Solides Irradies
Ecole Polytechnique (Palaiseau, France)</pre>
<div class="moz-cite-prefix">On 02/14/2019 08:58 AM, Pietro Davide
Delugas wrote:<br>
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cite="mid:02afc3dd-94f7-094b-7f2d-d12d6d2d0dde@sissa.it">
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<div class="moz-cite-prefix">Hello Pacome <br>
<br>
using qe-6.3 you can actually run the nscf calculation
without specifying occupation=tetrahedra leave smearing or
whatever else and just take care to check that you are
computing as many bands you need, which as I read you are
already doing specifying nbnd. <br>
In the dos.x input you have just to add the option bz_sum =
'tetrahedra_opt'. <br>
<br>
if you use qe-6.3 remember that the format of xml and charge
density files are different from those of 6.2 and older
versions, so you have to rerun the scf computation as well. <br>
<br>
One thing that I notice now is that you are using a 9X9X1
mesh, I am not sure whether 2D version of the method is
actually implemented in Q.E. you could try using a 9X9X2 mesh
and see if that works. <br>
<br>
greetings - Pietro <br>
<br>
<br>
<br>
On 02/14/2019 01:03 AM, Pacome NGUIMEYA wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CAAn30EBkpTTXF2caAMAds-vyDdrVVx3KSMJE5JYVwSPEKmb3TA@mail.gmail.com">
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<div class="gmail_default">
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">Hi all,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">I have been trying to run
the calculation of the Density of State (DOS) for
TaAs using <b>QE-6.1</b> but It always crashes and
returns the following error message:</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> task # 6</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> from tetra_init :
error # 26</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> cannot remap grid on
k-point list</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">There are several forums
on this subject where many workaround have been
proposed.</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">I went through all of
them and I tried each of the proposed workaround
that I found, but none of them could solve the
problem. </font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">Neither adding bands <b>(ndnd=144)</b>
nor <b>the increase of the convergence threshold to
1.0e-11</b> worked (<a
href="http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html"
moz-do-not-send="true">http://blog.sina.com.cn/s/blog_5f15ead20100cw4d.html</a>),
not even the workaround propose by Prof Paolo
Giannozzi here <a
href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html"
moz-do-not-send="true">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg32997.html</a></font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">I even <b>changed the
version of quantum espresso</b>; I used <b>QE 5.4</b>,
<b>6.2</b> and <b>6.3</b> but I keep getting errors</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">with <b>QE-5.4</b> and <b>QE-6.2</b>
I am getting the following error</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> task # 21</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> from tetrahedra :
error # 26</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> cannot remap grid on
k-point list</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> and this one with <b>QE-6.3</b></font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> task # 0</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> from pw_readfile :
error # 1</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> error opening xml
data file</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">In the <b>particular
case</b> of <b>QE-6.3</b> the <b>problem seems
to be solved</b> but it looks like the program <b>can
not find the xml file</b>; <b>it looks like it
does not exist</b>.</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">I am using the
CHPC(centre for high performance computing)'s
cluster to run my calculations</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">I need your help to sort
this out</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">Is it possible to
calculate the DOS with <b>occupations = 'smearing',
smearing = 'M-P', degauss = 0.011</b> and with the
<b>automatically chosen k-points 9 9 1</b> 1 1 1
instead of <b>occupations = 'tetrahedra'</b> with <b>k-points
9 9 1</b> 1 1 1.</font></div>
<div class="gmail_default"><br>
</div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> I look forward to
hearing from you,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> Below is my input file
(also attached to this email)</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><br>
</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">&CONTROL</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
calculation = 'nscf',</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>
prefix = 'TaAs',</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
restart_mode = 'from_scratch',</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
pseudo_dir = '/...,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
outdir = '/...,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>
etot_conv_thr = 1.0e-5,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> <span style="white-space:pre"> </span>
wf_collect = .true.,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> /</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">&SYSTEM</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
ibrav = 7,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
A = 3.4348002616,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>
B = 3.4348002616,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>
C = 11.641,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>
cosAB = 0,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>
cosAC = 0,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>
cosBC = 0,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
nat = 8,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
ntyp = 2,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>nbnd
= 72,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
ecutwfc = 70,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
ecutrho = 400,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> <span style="white-space:pre"> </span>
occupations = 'tetrahedra',</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> /</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">&ELECTRONS</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>
conv_thr = 1.0e-11,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"><span style="white-space:pre"> </span>
mixing_mode = 'plain',</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
mixing_beta = 0.7,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">
diagonalization = 'cg',</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> /</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> ATOMIC_SPECIES</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> Ta 180.94788
Ta.pbe-spn-kjpaw_psl.0.2.UPF</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> As 74.9216
As.pbe-n-kjpaw_psl.0.2.UPF</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> ATOMIC_POSITIONS
{crystal}</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">Ta 0.256888939
-0.145590417 -0.031926398</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">Ta 0.575434474
0.440904275 0.567465416</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">Ta -0.284237537
0.808259399 0.316294705</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">Ta 0.027951774
0.396761377 0.919029854</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">As 0.041545914
-0.136018486 0.451188370</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">As 0.704536879
0.274274640 0.880297072</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">As 0.172406031
0.385662500 0.492672865</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000">As 0.505473527
-0.024253289 0.072978100</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> K_POINTS {automatic}</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> 9 9 1 1 1 1</font></div>
<div class="gmail_default"><br>
</div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> Regards,</font></div>
<div class="gmail_default"><font face="monospace,
monospace" color="#000000"> Pacome</font></div>
</div>
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color="#073763"><span><span><span><b><font
color="#999999">_</font><font color="#666666">__</font></b><b
style="font-size:12.8px"><font
color="#666666">_____________<br>
</font></b></span></span></span></font><font
style="font-size:12.8px" face="georgia, serif"><font color="#073763">Pacome
NGUIMEYA</font></font>
<div
style="font-size:12.8px"><font
face="georgia,
serif"
color="#073763">Ph.D.
Candidate</font></div>
<div
style="font-size:12.8px"><font
face="georgia,
serif"
color="#073763">Computational
Condensed
Matter Physics</font></div>
<div
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face="georgia,
serif"
color="#073763">University
of Cape Town
(UCT), South
Africa</font></div>
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style="font-size:12.8px"><font
face="georgia,
serif"><span
style="font-size:12.8px"></span></font></div>
<div
style="font-size:12.8px"><b
style="font-size:small"><i><span
style="font-family:Cambria,serif;color:green"
lang="EN-US">“Be
Yourself;
everyone else
is already
taken.”</span></i><i><span
style="font-family:Cambria,serif;color:green" lang="EN-US"> </span></i></b></div>
<div
style="font-size:12.8px"><b
style="font-size:small"><i><span
style="font-family:Cambria,serif;color:green"
lang="EN-US">Oscar
Wilde</span></i></b></div>
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