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<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Dear </span>
<font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Börries</span></font><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">,</span></p>
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<p>Have you checked the full correspondence (see the bottom of that page) in the link you shared?
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</p>
<p><a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html" class="x_OWAAutoLink" id="LPlnk286942">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html</a><br>
</p>
<p>There, you will find many discussions about many various issues. Maybe it could be useful in your case as well.</p>
<p><br>
</p>
<p>Moreover, you can check example01 in the HP folder of Quantum ESPRESSO for LiCoO2, and change Co to Ni, and try to proceed.
<br>
</p>
<p><br>
</p>
<p>If nothing works, please share all input AND OUTPUT files via Google Drive.</p>
<p><br>
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<p>HTH</p>
<p><br>
</p>
<p>Iurii<br>
</p>
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<div id="x_divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" color="#000000" style="font-size:11pt"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of "Börries von Seggern" <boerriev00@zedat.fu-berlin.de><br>
<b>Sent:</b> Thursday, December 8, 2022 10:01:39 AM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-users] hp.x root not converged for LiNiO2</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Dear QE-Community,<br>
I am trying to calculate the Hubbard U parameter for Nickel in LiNiO2<br>
using hp.x in qe-7.1 (compiled using intel compilers). Unfortunately the<br>
calculations keep crashing, even when using input files adapted from an<br>
older forum post, in which someone managed to do the hp.x calculation for<br>
LiNiO2 using qe-6.5... (<br>
<a href="https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html">https://www.mail-archive.com/users@lists.quantum-espresso.org/msg38839.html</a><br>
).<br>
So far I have tried using different k-point meshes in the scf run, as well<br>
as using a PBE-relaxed geometry and smearing, however using very soft<br>
Pseudopotentials, the calculation keeps crashing for q-point 4, as hp.x<br>
seems to start with a somewhat faulty response function and fails at<br>
converging this giving output such as:<br>
atom # 1 q point # 4 iter # 2<br>
kpoint 146 sternheimer_kernel: root not converged, thresh < 2.256E+06<br>
chi: 1 ************** residue: **************<br>
Average number of iter. to solve lin. system: 33.5<br>
Using very soft PPs (for example excluding semicore states for Ni) from<br>
pslib, hp.x also gives the "S matrix not positive semidefinite error",<br>
which doesn`t happen for harder PPs, as to be expected. However the<br>
sternheimer_kernel: root not converged error unfortunately persists. :/<br>
Do you know, what might be the issue here? Any help would be greatly<br>
appreciated.<br>
Pls find a example input file using harder pps below, as well as the<br>
input/outputfiles in this OneDrive Folder:<br>
<a href="https://1drv.ms/u/s!An1DvoEOkGMHhCisvOFIG4uQRE2O?e=cASPwY">https://1drv.ms/u/s!An1DvoEOkGMHhCisvOFIG4uQRE2O?e=cASPwY</a><br>
<br>
Best wishes,<br>
<br>
Börries von Seggern<br>
<br>
Helmholtz Institute for Materials and Energy Berlin<br>
<br>
<br>
<br>
The SCF-input file (restarted from a less tightly converged SCF run with<br>
smearing):<br>
<br>
&control<br>
calculation = 'scf'<br>
restart_mode = 'from_scratch',<br>
prefix = 'lno'<br>
pseudo_dir = 'pseudo'<br>
outdir = 'tmp'<br>
verbosity = 'normal'<br>
tstress=.true.<br>
/<br>
<br>
&system<br>
ibrav = 5,<br>
celldm(1) = 9.5631,<br>
celldm(4) = 0.83635,<br>
nat = 4,<br>
ntyp = 3,<br>
ecutwfc = 110.0,<br>
ecutrho = 660.0,<br>
nspin = 2,<br>
occupations ='fixed',<br>
tot_magnetization = 1.00,<br>
nbnd = 17<br>
/<br>
<br>
&electrons<br>
conv_thr = 1.d-15<br>
mixing_beta = 0.2<br>
electron_maxstep=250<br>
startingpot='file'<br>
startingwfc='file'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
Ni 58.6934 Ni.pbe-spn-rrkjus_psl.1.0.0.UPF<br>
O 15.999 O.pbe-n-rrkjus_psl.1.0.0.UPF<br>
Li 6.941 Li.pbe-s-rrkjus_psl.1.0.0.UPF<br>
<br>
ATOMIC_POSITIONS {crystal}<br>
Ni 0.0000000000 0.0000000000 0.0000000000<br>
O 0.2582132811 0.2582132811 0.2582132811<br>
O 0.7417867189 0.7417867189 0.7417867189<br>
Li 0.5000000000 0.5000000000 0.5000000000<br>
<br>
K_POINTS {automatic}<br>
12 12 12 0 0 0<br>
<br>
HUBBARD {ortho-atomic}<br>
U Ni-3d 0.0001<br>
<br>
And the corresponding hp.x input file:<br>
<br>
&inputhp<br>
prefix = 'lno',<br>
outdir = 'tmp',<br>
nq1 = 2, nq2 = 2, nq3 = 2,<br>
alpha_mix=0.1 !default 0.3, try 0.1 when in trouble<br>
slightly<br>
iverbosity = 2<br>
<br>
/<br>
<br>
<br>
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