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<div class="moz-cite-prefix">Indeed, the pw2wannier run stopped
before reaching the end of the calculation (it probably did not
even calculate the .mmn matrices). There are no messages in the
output file, do you know why it stopped? Check the standard
output/error of your scheduler, one simple cause is that maybe the
code needed to run longer than the walltime.<br>
<br>
Giovanni<br>
<br>
<br>
On 10/23/2014 08:46 AM, SRKC Sharma Yamijala wrote:<br>
</div>
<blockquote
cite="mid:CAJkCsLmmZeaq+Z52M=QtCe0g9DdDkRi5f6JNG2t5tu_JJ1Jd-g@mail.gmail.com"
type="cite">
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<div dir="ltr">Dear Giovanni,
<div><br>
</div>
<div>Thanks for your comments.</div>
<div><br>
</div>
<div>I really don't know how to use the intrapolation option in
wannier 90. </div>
<div><br>
</div>
<div>I need to give the H(k) and H(R) in wannier basis to my
friend, who will use this information in his DMFT calculation.
With 12*12*12 grid he couldn't reproduce the results
(quasiparticle mass) for SrVO3 and he was able to reproduce
them with 25*25*25 grid. Hence, I am using this dense grid. If
you can let me know how to extrapolate it will be really
helpful to me.</div>
<div><br>
</div>
<div>I have attached the output files.</div>
<div><br>
</div>
<div>THanking you for your support,</div>
<div>Sincerely,</div>
<div>Sharma.</div>
<div><br>
</div>
<div><br>
</div>
</div>
<div class="gmail_extra"><br clear="all">
<div>
<div dir="ltr"><span style="color:rgb(204,51,204)"><font
color="#000000"><br>
<br>
<br>
<br>
<br>
<br>
<br>
</font>********************************************************</span><br>
<font><b style="color:rgb(51,51,255)">Chaitanya Sharma,</b></font><br>
<b><span style="font-family:times new roman,serif">Prof.
Pati'</span></b>s group,<br>
<span style="color:rgb(56,118,29)">Chemistry and Physics
Materials unit</span>,<br>
<span style="color:rgb(255,0,0)">JNCASR</span>, BANGLORE,<br>
Lab:: (080-2208) <span style="color:rgb(0,0,255)">2581,
2809</span><br>
<a moz-do-not-send="true"
href="https://sites.google.com/site/sharmasrkcyamijala/"
target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
<span style="color:rgb(204,51,204)">*********************************************************</span><br>
</div>
</div>
<br>
<div class="gmail_quote">On Thu, Oct 23, 2014 at 12:07 PM, <span
dir="ltr"><<a moz-do-not-send="true"
href="mailto:wannier-request@quantum-espresso.org"
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wrote:<br>
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Today's Topics:<br>
<br>
1. Job gets killed after writing *.amn file while using<br>
pw2wannier90.x (SRKC Sharma Yamijala)<br>
2. Re: Job gets killed after writing *.amn file while
using<br>
pw2wannier90.x (Giovanni Pizzi)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Thu, 23 Oct 2014 11:34:21 +0530<br>
From: SRKC Sharma Yamijala <<a moz-do-not-send="true"
href="mailto:sharmajncasr@gmail.com">sharmajncasr@gmail.com</a>><br>
To: "<<a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>>"
<<a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>><br>
Subject: [Wannier] Job gets killed after writing *.amn file
while<br>
using pw2wannier90.x<br>
Message-ID:<br>
<<a moz-do-not-send="true"
href="mailto:CAJkCsLk%2Bg03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL%2BKFQ@mail.gmail.com">CAJkCsLk+g03FuDckSSF7Fx17Y44f1zC1v5Qv_EFY2D2NJL+KFQ@mail.gmail.com</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Wannier member,<br>
<br>
This is the error, I am facing while running the
calculation. I couldn't<br>
find any error in my input. I guess, pw2wannier.x only
should also execute<br>
and give the *.eig file, but, in this case it is giving the
error and<br>
exiting. Kindly, help me. I have given all the input files,
below, which I<br>
have used. I am sorry, if I am doing a silly mistake.<br>
<br>
*ERROR:*<br>
<br>
Wannier90: Execution started on 23Oct2014 at 00:11:10<br>
Exiting.......<br>
No baruo3.eig file found. Needed for interpolation<br>
<br>
*Wannier input:*<br>
<br>
hr_plot = T #Write the Hamiltonian in the WF basis<br>
bands_plot = T #Plot interpolated band structure<br>
num_wann = 5<br>
num_bands = 5<br>
num_iter = 100<br>
exclude_bands : 1-15, 21-25 !here we exclude all bands
except the V t2g<br>
bands<br>
<br>
begin kpoint_path<br>
R 0.50000000 0.50000000 0.50000000 G 0.00000000
0.00000000 0.00000000<br>
G 0.00000000 0.00000000 0.00000000 X 0.50000000
0.00000000 0.00000000<br>
X 0.50000000 0.00000000 0.00000000 M 0.50000000
0.50000000 0.00000000<br>
M 0.50000000 0.50000000 0.00000000 G 0.00000000
0.00000000 0.00000000<br>
end kpoint_path<br>
<br>
begin projections<br>
Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2<br>
#O:l=1 #O:pz;px;py<br>
end projections<br>
<br>
begin unit_cell_cart<br>
bohr<br>
7.694366515 0.0 0.0<br>
0.0 7.694366515 0.0<br>
0.0 0.0 7.694366515<br>
end unit_cell_cart<br>
<br>
begin atoms_frac<br>
Ba 0.00000000 0.00000000 0.00000000<br>
Ru 0.50000000 0.50000000 0.50000000<br>
O 0.00000000 0.50000000 0.50000000<br>
O 0.50000000 0.00000000 0.50000000<br>
O 0.50000000 0.50000000 0.00000000<br>
end atoms_frac<br>
<br>
mp_grid : 25 25 25<br>
<br>
begin kpoints<br>
.... (generated using <a moz-do-not-send="true"
href="http://kmesh.pl" target="_blank">kmesh.pl</a>)<br>
end kpoints<br>
<br>
*PW2WANNIER input:*<br>
<br>
&inputpp<br>
outdir = './tmp'<br>
prefix = 'baruo3_3c'<br>
seedname = 'baruo3'<br>
spin_component = 'none'<br>
write_mmn = .true.<br>
write_amn = .true.<br>
write_unk = .flase.<br>
wan_mode = 'standalone'<br>
/<br>
<br>
*NSCF input:*<br>
<br>
&CONTROL<br>
title = 'baruo3_3c' ,<br>
calculation = 'nscf' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = './tmp/' ,<br>
pseudo_dir =<br>
'/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',<br>
prefix = 'baruo3_3c' ,<br>
verbosity = 'high' ,<br>
/<br>
&SYSTEM<br>
ibrav = 1,<br>
celldm(1) = 7.694366515 ,<br>
nat = 5,<br>
ntyp = 3,<br>
nbnd = 25,<br>
ecutwfc = 80 ,<br>
ecutrho = 640,<br>
nosym = .true.<br>
noinv = .true.<br>
occupations = 'smearing' ,<br>
degauss = 0.01,<br>
smearing = 'marzari-vanderbilt' ,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 150,<br>
conv_thr = 1.D-6 ,<br>
mixing_beta = 0.3 ,<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Ba 137.3270 Ba.pbe-nsp-van.UPF<br>
Ru 101.0700 Ru.pbe-n-van.UPF<br>
O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF<br>
<br>
ATOMIC_POSITIONS crystal<br>
Ba 0.00000000 0.00000000 0.00000000<br>
Ru 0.50000000 0.50000000 0.50000000<br>
O 0.00000000 0.50000000 0.50000000<br>
O 0.50000000 0.00000000 0.50000000<br>
O 0.50000000 0.50000000 0.00000000<br>
<br>
K_POINTS crystal<br>
15625<br>
(generated using <a moz-do-not-send="true"
href="http://kmesh.pl" target="_blank">kmesh.pl</a>)<br>
<br>
<br>
Thanking you a lot for your support,<br>
Sincerely,<br>
Sharma.<br>
<br>
<br>
<br>
********************************************************<br>
*Chaitanya Sharma,*<br>
*Prof. Pati'*s group,<br>
Chemistry and Physics Materials unit,<br>
JNCASR, BANGLORE,<br>
Lab:: (080-2208) 2581, 2809<br>
<a moz-do-not-send="true"
href="https://sites.google.com/site/sharmasrkcyamijala/"
target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
*********************************************************<br>
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------------------------------<br>
<br>
Message: 2<br>
Date: Thu, 23 Oct 2014 06:37:21 +0000<br>
From: Giovanni Pizzi <<a moz-do-not-send="true"
href="mailto:giovanni.pizzi@epfl.ch">giovanni.pizzi@epfl.ch</a>><br>
To: SRKC Sharma Yamijala <<a moz-do-not-send="true"
href="mailto:sharmajncasr@gmail.com">sharmajncasr@gmail.com</a>><br>
Cc: "<<a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>>"
<<a moz-do-not-send="true"
href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>><br>
Subject: Re: [Wannier] Job gets killed after writing *.amn
file while<br>
using pw2wannier90.x<br>
Message-ID: <<a moz-do-not-send="true"
href="mailto:A5622D38-C897-4567-BF84-00726B0BC141@epfl.ch">A5622D38-C897-4567-BF84-00726B0BC141@epfl.ch</a>><br>
Content-Type: text/plain; charset="iso-8859-1"<br>
<br>
Dear Chaitanya Sharma,<br>
<br>
Did pw2wannier finish correctly? Could you also post its
output?<br>
Also, a couple of comments:<br>
- you wrote "write_unk = .flase." instead of .false.<br>
- you don't need to specify " wan_mode = 'standalone' " as
it is the default<br>
- 25x25x25 is a really dense mesh for the WF interpolation;
do you really need such a dense mesh? Probably you can use a
much coarser grid and then interpolate the results using the
WF.<br>
<br>
Best,<br>
Giovanni Pizzi<br>
<br>
--<br>
Giovanni Pizzi<br>
Post-doctoral Research Scientist<br>
EPFL STI IMX THEOS<br>
MXC 340 (B?timent MXC)<br>
Station 12<br>
CH-1015 Lausanne (Switzerland)<br>
Phone: +41 21 69 31124<br>
<br>
<br>
<br>
<br>
On 23 Oct 2014, at 08:04, SRKC Sharma Yamijala wrote:<br>
<br>
Dear Wannier member,<br>
<br>
This is the error, I am facing while running the
calculation. I couldn't find any error in my input. I guess,
pw2wannier.x only should also execute and give the *.eig
file, but, in this case it is giving the error and exiting.
Kindly, help me. I have given all the input files, below,
which I have used. I am sorry, if I am doing a silly
mistake.<br>
<br>
ERROR:<br>
<br>
Wannier90: Execution started on 23Oct2014 at 00:11:10<br>
Exiting.......<br>
No baruo3.eig file found. Needed for interpolation<br>
<br>
Wannier input:<br>
<br>
hr_plot = T #Write the Hamiltonian in the WF basis<br>
bands_plot = T #Plot interpolated band structure<br>
num_wann = 5<br>
num_bands = 5<br>
num_iter = 100<br>
exclude_bands : 1-15, 21-25 !here we exclude all bands
except the V t2g bands<br>
<br>
begin kpoint_path<br>
R 0.50000000 0.50000000 0.50000000 G 0.00000000
0.00000000 0.00000000<br>
G 0.00000000 0.00000000 0.00000000 X 0.50000000
0.00000000 0.00000000<br>
X 0.50000000 0.00000000 0.00000000 M 0.50000000
0.50000000 0.00000000<br>
M 0.50000000 0.50000000 0.00000000 G 0.00000000
0.00000000 0.00000000<br>
end kpoint_path<br>
<br>
begin projections<br>
Ru:l=2 #Ru:dxy;dxz;dyz;dz2,dx2-y2<br>
#O:l=1 #O:pz;px;py<br>
end projections<br>
<br>
begin unit_cell_cart<br>
bohr<br>
7.694366515 0.0 0.0<br>
0.0 7.694366515 0.0<br>
0.0 0.0 7.694366515<br>
end unit_cell_cart<br>
<br>
begin atoms_frac<br>
Ba 0.00000000 0.00000000 0.00000000<br>
Ru 0.50000000 0.50000000 0.50000000<br>
O 0.00000000 0.50000000 0.50000000<br>
O 0.50000000 0.00000000 0.50000000<br>
O 0.50000000 0.50000000 0.00000000<br>
end atoms_frac<br>
<br>
mp_grid : 25 25 25<br>
<br>
begin kpoints<br>
.... (generated using <a moz-do-not-send="true"
href="http://kmesh.pl" target="_blank">kmesh.pl</a><<a
moz-do-not-send="true" href="http://kmesh.pl/"
target="_blank">http://kmesh.pl/</a>>)<br>
end kpoints<br>
<br>
PW2WANNIER input:<br>
<br>
&inputpp<br>
outdir = './tmp'<br>
prefix = 'baruo3_3c'<br>
seedname = 'baruo3'<br>
spin_component = 'none'<br>
write_mmn = .true.<br>
write_amn = .true.<br>
write_unk = .flase.<br>
wan_mode = 'standalone'<br>
/<br>
<br>
NSCF input:<br>
<br>
&CONTROL<br>
title = 'baruo3_3c' ,<br>
calculation = 'nscf' ,<br>
restart_mode = 'from_scratch' ,<br>
outdir = './tmp/' ,<br>
pseudo_dir =
'/sfs3/home/raja/dasari/BaRuO3/with_pbe_ultrasoft/',<br>
prefix = 'baruo3_3c' ,<br>
verbosity = 'high' ,<br>
/<br>
&SYSTEM<br>
ibrav = 1,<br>
celldm(1) = 7.694366515 ,<br>
nat = 5,<br>
ntyp = 3,<br>
nbnd = 25,<br>
ecutwfc = 80 ,<br>
ecutrho = 640,<br>
nosym = .true.<br>
noinv = .true.<br>
occupations = 'smearing' ,<br>
degauss = 0.01,<br>
smearing = 'marzari-vanderbilt' ,<br>
/<br>
&ELECTRONS<br>
electron_maxstep = 150,<br>
conv_thr = 1.D-6 ,<br>
mixing_beta = 0.3 ,<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Ba 137.3270 Ba.pbe-nsp-van.UPF<br>
Ru 101.0700 Ru.pbe-n-van.UPF<br>
O 15.99940 O.pbe-n-rrkjus_psl.0.1.UPF<br>
<br>
ATOMIC_POSITIONS crystal<br>
Ba 0.00000000 0.00000000 0.00000000<br>
Ru 0.50000000 0.50000000 0.50000000<br>
O 0.00000000 0.50000000 0.50000000<br>
O 0.50000000 0.00000000 0.50000000<br>
O 0.50000000 0.50000000 0.00000000<br>
<br>
K_POINTS crystal<br>
15625<br>
(generated using <a moz-do-not-send="true"
href="http://kmesh.pl" target="_blank">kmesh.pl</a><<a
moz-do-not-send="true" href="http://kmesh.pl/"
target="_blank">http://kmesh.pl/</a>>)<br>
<br>
<br>
Thanking you a lot for your support,<br>
Sincerely,<br>
Sharma.<br>
<br>
<br>
<br>
********************************************************<br>
Chaitanya Sharma,<br>
Prof. Pati's group,<br>
Chemistry and Physics Materials unit,<br>
JNCASR, BANGLORE,<br>
Lab:: (080-2208) 2581, 2809<br>
<a moz-do-not-send="true"
href="https://sites.google.com/site/sharmasrkcyamijala/"
target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
*********************************************************<br>
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</blockquote>
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<br>
<br>
<pre class="moz-signature" cols="72">--
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</pre>
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