<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 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 href="mailto:wannier-request@quantum-espresso.org" target="_blank">wannier-request@quantum-espresso.org</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send Wannier mailing list submissions to<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 href="mailto:sharmajncasr@gmail.com">sharmajncasr@gmail.com</a>><br>
To: "<<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>>" <<a 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 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 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 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 href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
*********************************************************<br>
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<br>
Message: 2<br>
Date: Thu, 23 Oct 2014 06:37:21 +0000<br>
From: Giovanni Pizzi <<a href="mailto:giovanni.pizzi@epfl.ch">giovanni.pizzi@epfl.ch</a>><br>
To: SRKC Sharma Yamijala <<a href="mailto:sharmajncasr@gmail.com">sharmajncasr@gmail.com</a>><br>
Cc: "<<a href="mailto:wannier@quantum-espresso.org">wannier@quantum-espresso.org</a>>" <<a 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 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 href="http://kmesh.pl" target="_blank">kmesh.pl</a><<a 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 href="http://kmesh.pl" target="_blank">kmesh.pl</a><<a 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 href="https://sites.google.com/site/sharmasrkcyamijala/" target="_blank">https://sites.google.com/site/sharmasrkcyamijala/</a><br>
*********************************************************<br>
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</blockquote></div><br></div>