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<p>hello <br>
</p>
<p>in the bands.in you are specifying startingwfc = 'file', which
means taht you are telling the program to get the starting wave
functions from a file generate in a previous calculation. But your
previous calculation was, if I have understood correctly, the
nscf.in where the kpoint were different in number and coordinates.
The program is not able to read a wavefunction file for each of
the kpoint and your current calculation crashes. <br>
</p>
<p>If you delete the startingwfc ='file' line from the input the
program will most likely work. <br>
</p>
<p>regards - pietro<br>
</p>
<p> <br>
</p>
<br>
<div class="moz-cite-prefix">On 08/09/2018 14:59, venkatesh
chandragiri wrote:<br>
</div>
<blockquote type="cite"
cite="mid:CACS+pXOsx6PRau_MjG5E5qBsznCFXnduqH7nXRCC_q8pVrY74A@mail.gmail.com">
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<div>Dear espresso users,</div>
<div>I am very new to this code. Recently, I
have done scf calculation for Mn2VGa and
successfully completed it. Before doing
scf, I have thoroughly checked the
ecut_rho, ecut_wfc, k_mesh for the PAW
potentials that have been used. I have
used 9x9x9 k-mesh for 16 atom unit cell
which give number of k-points 125.
Everything works fine up to scf. Now, I
try to calculate the band structure for a
given k-path, by creating the input files
such as <a href="http://nscf.in"
moz-do-not-send="true">nscf.in</a> (with
pw.x), <a href="http://band.in"
moz-do-not-send="true">band.in</a> <span
style="font:400 13.33px/19.99px
Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent">(with
pw.x)</span> and <a
href="http://bandx.in"
moz-do-not-send="true">bandx.in</a> <span
style="font:400 13.33px/19.99px
Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent">(with
bands.x)</span>. For simplicity, I have
used same k_mesh (9x9x9) in the nscf
calculation. Now I have some error in my
<a href="http://band.in"
moz-do-not-send="true">band.in</a> <span
style="font:400 13.33px/19.99px
Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent">(with
pw.x)</span><span style="font:400
13.33px/19.99px
Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent"> </span>
calculation. </div>
<div><br>
</div>
<div>================= error is =====</div>
<div> The potential is recalculated from
file :<br>
/home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/MVG.save/charge-density.dat</div>
<div><br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
Error in routine read_wfc (29):<br>
cannot open restart file
/home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/MVG.save/wfcup126
for reading<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> stopping …</div>
<div><br>
</div>
<div>================================</div>
<div><br>
</div>
<div>My <a href="http://band.in"
moz-do-not-send="true">band.in</a> file
is</div>
<div><br>
</div>
<div>=================</div>
<div><br>
</div>
<div> &control<br>
calculation = 'bands'<br>
restart_mode='from_scratch'<br>
prefix='MVG'<br>
tprnfor = .true.<br>
tstress = .true.<br>
verbosity='high'<br>
outdir =
'/home2/phd/ph13d050/scratch/qe_sim/qe_temp/out/'<br>
pseudo_dir =
'/home2/phd/ph13d050/soft/qe-6.3/pseudo/upf_files'<br>
/</div>
<div> &system<br>
ibrav= 0,<br>
celldm(1) = 10.96954,<br>
!celldm(3) = 0.6842,<br>
nat = 16,<br>
ntyp= 4,<br>
ecutwfc = 80,<br>
ecutrho = 400,<br>
starting_magnetization(2) = 0.7<br>
starting_magnetization(3) = 0.7<br>
starting_magnetization(4) = 0.4<br>
occupations = 'tetrahedra'<br>
degauss = 0.003,<br>
smearing = 'marzari-vanderbilt'<br>
nspin = 2<br>
/</div>
<div> &electrons<br>
mixing_beta = 0.2,<br>
conv_thr = 1.0d-8,<br>
mixing_mode='local-TF'<br>
electron_maxstep=200<br>
diagonalization='cg'<br>
<b> startingwfc='file'</b><br>
/<br>
&ions<br>
ion_dynamics = 'bfgs'<br>
/</div>
<div>&cell<br>
cell_dynamics = 'bfgs'<br>
/<br>
<br>
CELL_PARAMETERS {alat}<br>
1.003862527 0.000000000 0.000000000<br>
0.000000000 1.003862363 -0.000000044<br>
0.000000000 -0.000000044 1.003862363<br>
ATOMIC_SPECIES<br>
Ga 69.72300
Ga.pbe-dn-kjpaw_psl.0.2.UPF<br>
Mn1 54.938000
Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
Mn2 54.938000
Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
V 50.94150
V.pbe-spnl-kjpaw_psl.1.0.0.UPF</div>
<div> ATOMIC_POSITIONS (crystal)<br>
Ga 0.500000000 0.000000000
0.500000000<br>
Ga 0.500000000 0.500000000
0.000000000<br>
Ga 0.000000000 0.000000000
0.000000000<br>
Ga 0.000000000 0.500000000
0.500000000<br>
Mn1 0.749988367 0.249989736
0.750010264<br>
Mn1 0.250011633 0.249989736
0.750010264<br>
Mn1 0.749988367 0.750010264
0.249989736<br>
Mn1 0.250011633 0.750010264
0.249989736<br>
Mn2 0.250011523 0.249989721
0.249989721<br>
Mn2 0.749988477 0.249989721
0.249989721<br>
Mn2 0.250011523 0.750010279
0.750010279<br>
Mn2 0.749988477 0.750010279
0.750010279<br>
V 0.000000000 0.000000000
0.500000000<br>
V -0.000000000 0.500000000
0.000000000<br>
V 0.500000000 0.000000000
0.000000000<br>
V 0.500000000 0.500000000
0.500000000</div>
<div>K_POINTS crystal_b<br>
7<br>
0.5000000000 0.2500000000
0.7500000000 100<br>
0.5000000000 0.5000000000
0.5000000000 100<br>
0.0000000000 0.0000000000
0.0000000000 100<br>
0.5000000000 0.0000000000
0.5000000000 100<br>
0.5000000000 0.2500000000
0.7500000000 100<br>
0.3750000000 0.3750000000
0.7500000000 100<br>
0.0000000000 0.0000000000
0.0000000000 100<br>
=======================</div>
<div><br>
</div>
<div>
Is there any error that is connected to
the input parameter <b>startingwfc='file'</b>
in <a href="http://band.in"
moz-do-not-send="true">band.in</a> ..?</div>
<div><br>
</div>
<div>FYI: the <a href="http://nscf.in"
moz-do-not-send="true">nscf.in</a> file
almost similar with <a
href="http://band.in"
moz-do-not-send="true">band.in</a>
expect the K_POINTS {automatic} and <span
style="font:400 13.33px/19.99px
Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent">calculation
= 'nscf'</span></div>
<div><span style="font:400 13.33px/19.99px
Arial,Helvetica,sans-serif;text-align:left;color:rgb(34,34,34);text-transform:none;text-indent:0px;letter-spacing:normal;text-decoration:none;word-spacing:0px;display:inline;white-space:normal;font-size-adjust:none;font-stretch:100%;float:none;background-color:transparent"><br>
</span></div>
<div>thanks in advance for your replies.</div>
<div><br>
</div>
<div>best wishes,</div>
<div>venkatesh</div>
</div>
</div>
</div>
</div>
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