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<p>Dear Sidra<br>
</p>
<p>If you want to optimize the lattice constant of cubic SrtiO3 it
would be better to do it for the simple 5 atom cubic cell, using a
2X2X2 supercell and constraining the system to remain cubic (<font
face="monospace">cell_dofree = 'ibrav')</font> may cause
troubles. <br>
</p>
<p>best wishes Pietro <br>
</p>
<p><br>
</p>
<p><br>
</p>
<div class="moz-cite-prefix">Il 6/18/2021 8:58 AM, Sidrah Younus
Khan ha scritto:<br>
</div>
<blockquote type="cite"
cite="mid:CA+FRv042wMKA3SSctO4DUCy=g0J8fpsEMdLa+VA5W8TrXV70ew@mail.gmail.com">
<meta http-equiv="content-type" content="text/html; charset=UTF-8">
<div dir="ltr">Dear QE users,<br>
<div><br>
</div>
<div>I have 3 questions.As i have just started the calculations
so i have a lot of questions</div>
<div>1)I am using v-c relax calculations for my system of
strontium titanate. I am using 16 processors on my personal
computer PC, but the system does not converge even after 12
hours. I am unable to detect the problem in the input &
output file as some errors are coming. I tried to change
potentials and also the mixing -beta from 0.6-0.7.</div>
<div>2) Secondly, I need a pseudopotential
-Ti.pbesol-spn-rrkjus_psl.1.0.0.upf , if somebody could lead
me to that. as i am unable to find it</div>
<div>3) Is there any way to check the band and spin orbit
coupling change with temperature , as far as I know the band
structure calculations are working on 0K, i need to check the
temperature variation effect on band structure and spin orbit
coupling.</div>
<div><br>
</div>
<div>I am attaching my input file and some errors of output. </div>
<div>&CONTROL<br>
calculation = 'vc-relax',<br>
restart_mode = 'from_scratch',<br>
wf_collect = .true.,<br>
nstep = 500<br>
pseudo_dir = " . "<br>
prefix = 'srTio3relax'<br>
outdir = './tmp'<br>
etot_conv_thr = 1.0d-6<br>
forc_conv_thr = 1.0d-3<br>
verbosity = 'high' <br>
/<br>
<br>
&SYSTEM<br>
ibrav = 1,<br>
celldm(1) = 14.78052,<br>
nat = 40,<br>
ntyp = 3,<br>
ecutwfc = 40.D0,<br>
ecutrho = 320.D0,<br>
occupations = 'smearing',<br>
smearing = 'gauss',<br>
degauss = 0.01<br>
/<br>
<br>
&ELECTRONS<br>
diagonalization = 'david',<br>
conv_thr = 1.0d-10<br>
mixing_beta = 0.6 <br>
/<br>
&ions<br>
/<br>
&cell<br>
cell_dofree='ibrav'<br>
/<br>
K_POINTS {automatic}<br>
4 4 4 0 0 0<br>
<br>
ATOMIC_SPECIES<br>
Sr 87.62000 Sr.pbe-spn-rrkjus_psl.1.0.0.UPF<br>
Ti 47.86700 Tl.pbe-dn-rrkjus_psl.1.0.0.UPF<br>
O 15.99940 O.pbe-n-rrkjus_psl.1.0.0.UPF<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
Sr 0.000000 0.000000 0.000000<br>
Sr 0.000000 0.000000 3.945130<br>
Sr 0.000000 3.945130 0.000000<br>
Sr 0.000000 3.945130 3.945130<br>
Sr 3.945130 0.000000 0.000000<br>
Sr 3.945130 0.000000 3.945130<br>
Sr 3.945130 3.945130 0.000000<br>
Sr 3.945130 3.945130 3.945130<br>
Ti 1.972565 1.972565 1.972565<br>
Ti 1.972565 1.972565 5.917695<br>
Ti 1.972565 5.917695 1.972565<br>
Ti 1.972565 5.917695 5.917695<br>
Ti 5.917695 1.972565 1.972565<br>
Ti 5.917695 1.972565 5.917695<br>
Ti 5.917695 5.917695 1.972565<br>
Ti 5.917695 5.917695 5.917695<br>
O 1.972565 0.000000 1.972565<br>
O 1.972565 0.000000 5.917695<br>
O 1.972565 3.945130 1.972565<br>
O 1.972565 3.945130 5.917695<br>
O 5.917695 0.000000 1.972565<br>
O 5.917695 0.000000 5.917695<br>
O 5.917695 3.945130 1.972565<br>
O 5.917695 3.945130 5.917695<br>
O 1.972565 1.972565 0.000000<br>
O 1.972565 1.972565 3.945130<br>
O 1.972565 5.917695 0.000000<br>
O 1.972565 5.917695 3.945130<br>
O 5.917695 1.972565 0.000000<br>
O 5.917695 1.972565 3.945130<br>
O 5.917695 5.917695 0.000000<br>
O 5.917695 5.917695 3.945130<br>
O 0.000000 1.972565 1.972565<br>
O 0.000000 1.972565 5.917695<br>
O 0.000000 5.917695 1.972565<br>
O 0.000000 5.917695 5.917695<br>
O 3.945130 1.972565 1.972565<br>
O 3.945130 1.972565 5.917695<br>
O 3.945130 5.917695 1.972565<br>
O 3.945130 5.917695 5.917695<br>
<br>
</div>
<div><br>
</div>
<div><u>Output errors:</u></div>
<div><u><br>
</u></div>
<div><u>1)</u>CASE: enthalpy_new < enthalpy_old</div>
<div>2) Check: negative core charge= -0.000006</div>
<div><u>3)</u>WARNING: bfgs curvature condition failed, Theta=
0.977</div>
<div>4) Total force = 0.364085 Total SCF correction =
0.000016</div>
<div>5)</div>
<div> Parallelization info<br>
--------------------<br>
sticks: dense smooth PW G-vecs: dense
smooth PW<br>
Min 395 197 54 23717
8376 1222<br>
Max 397 199 55 23719
8381 1227<br>
Sum 6333 3157 877 379485
134059 19597</div>
<div><br>
</div>
<div> <a href="http://www.quantum-espresso.org/quote"
moz-do-not-send="true">http://www.quantum-espresso.org/quote</a><br>
<br>
Parallel version (MPI), running on 16 processors<br>
<br>
MPI processes distributed on 1 nodes<br>
R & G space division: proc/nbgrp/npool/nimage =
16<br>
Reading input from <a href="http://sr.vc_relax.in"
moz-do-not-send="true">sr.vc_relax.in</a><br>
<br>
Current dimensions of program PWSCF are:<br>
Max number of different atomic species (ntypx) = 10<br>
Max number of k-points (npk) = 40000<br>
Max angular momentum in pseudopotentials (lmaxx) = 3<br>
file Tl.pbe-dn-rrkjus_psl.1.0.0.UPF:
wavefunction(s) 6S 5D renormalized<br>
<br>
Subspace diagonalization in iterative solution of the
eigenvalue problem:<br>
one sub-group per band group will be used<br>
ELPA distributed-memory algorithm (size of sub-group: 2*
2 procs)<br>
<br>
</div>
<div><u><br>
</u></div>
<div><u><br>
</u></div>
<div><u>Thanks</u></div>
<div><u>Best Regards</u></div>
<div><u>Sidra Younus</u></div>
<div><u>American university of Sharjah-UAE</u></div>
<div><u><br>
</u></div>
<div><u><br>
</u></div>
<div><u><br>
</u></div>
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</div>
<div><br>
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<br>
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