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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">Johannes</span></font><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">,</span></p>
<p><br>
</p>
<p><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Try simply to add a space between
</span><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">1.630110720512887 and
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">-10.412346555519138 and repeat the last step of the HP calculation.
</span><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">In order to avoid having this problem in your future calculations, you need to modify a routine "</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">hp_write_chi_full</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">.f90</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">"
in HP/src on lines 40 and 45. Namely, replace line 40 by this<br>
</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">WRITE(iunitchi,'(1x,5f20.15)') (chi0(na,nb), nb=1,nath)</span><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">and line
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">45 by this<br>
</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">WRITE(iunitchi,'(1x,5f20.15)') (chi(na,nb), nb=1,nath)</span><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Here we simply changed
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">5f19.15</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif"> to
</span><span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">5f20.15, i.e. the code will write numbers in a file in a format such that there are 15 digits after the point and 20-15=5 digits in front (including the point</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">),
i.e. 4 digits before the point. So we increased 19 to 20 in order </span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">to have an empty space occupying the very first position (i.e. before the minus sign in your case). I hope this explanation
is clear enough. To be safe, you can increase even further, e.g. to 5f22.15 (note that the number 5 in front of the letter "f" means that the format "f22.15" is applied to 5 numbers, i.e. 5 chi matrix elements are printed in a row</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">).
</span></span><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">The fact that you have this problem suggests that there can be issues with your calculation.
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Your system contains Cu, and this element is tricky because it may be that the 3d shell in Cu is completely filled - in this case, the HP code will give unphysically large values of
Hubbard U. Note that the HP code (linear response as it is implemented now) has a limitation: it should not be applied to closed-shell systems (please check this paper:
</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">J. Chem. Phys. 140, 121105 (2014)</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">)</span><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">.</span></span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Thanks for reporting this issue! Next time it would be great if you open an issue on Gitlab:</span></font></p>
<p><font size="2"><span style="font-size:10pt"><a href="https://gitlab.com/QEF/q-e/-/issues" class="x_OWAAutoLink" id="LPlnk331159">https://gitlab.com/QEF/q-e/-/issues</a><br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">HTH</span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></p>
<p><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Greetings,</span></font></p>
<p><font size="2"><span style="font-size:12pt; font-family:Arial,Helvetica,sans-serif">Iurii<br>
</span></font></p>
<p><font size="2"><span style="font-size:10pt"><br>
</span></font></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> developers <developers-bounces@lists.quantum-espresso.org> on behalf of Johannes Meusburger - STFC UKRI <Johannes.Meusburger@stfc.ac.uk><br>
<b>Sent:</b> Thursday, July 8, 2021 5:03:14 PM<br>
<b>To:</b> developers@lists.quantum-espresso.org<br>
<b>Subject:</b> [QE-developers] DFT + U / hp.x code: Problem computing Hubbard U if element in chi0 matrix has 3 digits in front of comma</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">Reports of bugs or unexpected behavior MUST include:<br>
1. QE version 6.7-foss-2019b<br>
2. Main hardware and compilation information AMD Epyc 7502 32 cores / 256 GB RAM/ OpenMPI/3.1.4-GCC-8.3.0<br>
3. input data and pseudopotential files, or (better) links to them<br>
Google drive: <a href="https://drive.google.com/drive/folders/1pIawUE7HooO1UqJT1kErZ_vff-jIpZnE?usp=sharing">
https://drive.google.com/drive/folders/1pIawUE7HooO1UqJT1kErZ_vff-jIpZnE?usp=sharing</a><br>
3.1. Optionally, output file(s), especially if execution time is long or if they contain useful information<br>
Google drive: <a href="https://drive.google.com/drive/folders/1pIawUE7HooO1UqJT1kErZ_vff-jIpZnE?usp=sharing">
https://drive.google.com/drive/folders/1pIawUE7HooO1UqJT1kErZ_vff-jIpZnE?usp=sharing</a><br>
4. ALL information needed to reproduce the problem:<br>
<br>
<br>
Dear QE developers,<br>
I have been trying to compute the Hubbard U values for two symmetrically independent copper sites in CuSO4 x 5H2O (all input+output+pseudopotential files can downloaded from this folder:https://drive.google.com/drive/folders/1pIawUE7HooO1UqJT1kErZ_vff-jIpZnE?usp=sharing).
The calculations for a 2 x 1 x 2 q-grid completed without any issues. For the 3 x 2 x 3 q-grid, however, I managed to compute all q-points but the final compute_hp step always kept on crashing and I received following error message from the cluster:<br>
<br>
"At line 239 of file hp_postproc.f90 (unit = 98, file = '/home/vol06/scarf906/CS5H/Convergence_testing/SSSP/Ucalc_3_2_3_merge/HP/CS5H.chi.dat')<br>
Fortran runtime error: Bad real number in item 1 of list input<br>
Error termination. Backtrace:<br>
#0 0x2b35ceca9708 in read_real<br>
at ../../../libgfortran/io/list_read.c:2026<br>
#1 0x2b35cecabaed in list_formatted_read_scalar<br>
at ../../../libgfortran/io/list_read.c:2180<br>
#2 0x418d33 in ???<br>
#3 0x40d05c in ???<br>
#4 0x40c77c in ???<br>
#5 0x2b35cfcb7554 in ???<br>
#6 0x40c7a5 in ???<br>
#7 0xffffffffffffffff in ???"<br>
<br>
I had a look at the CS5H.chi.dat file and it contains following line (marked in bold, just first 4 lines shown for the sake of brevity)<br>
<br>
chi0 :<br>
-4.680510845057160 1.630102927497870<br>
1.630110720512887-10.412346555519138<br>
0.061548562716948 -0.569923297074040<br>
0.309390139567641 0.519384613429163<br>
<br>
As you can see in row two there is no space between the 1.630110720512887 and -10.412346555519138. I have manually deleted the minus sign in front of 10.412346555519138 (in the CS5H.chi.pert_2 file) and tried to compute the hubbard U value again and this time
the calculations finished without any problems. Having a look at the CS5H.chi.dat file there was now a space in between the rows:<br>
<br>
chi0 :<br>
-4.680510845057160 1.630102927497870<br>
1.630110720512887 10.412346555519138<br>
0.061548562716948 -0.569923297074040<br>
0.309390139567641 0.519384613429163<br>
<br>
<br>
Just to find out where this problem might stem from I have changed the -10.412346555519138 (in the CS5H.chi.pert_2 file) to 100.412346555519138 and again there is no space in between the two rows and the same error occurs.<br>
<br>
chi0 :<br>
-4.680510845057160 1.630102927497870<br>
1.630110720512887100.412346555519138<br>
0.061548562716948 -0.569923297074040<br>
0.309390139567641 0.519384613429163<br>
<br>
To sum up, I think this problem stems from there being three digits in front of the comma for an entry in the chi matrix with the third digit replacing the space in between the rows.<br>
<br>
As a possible workaround I have tried to get rid of a digit after the comma of the 1.630110720512887 entry by rounding it to --> 1.63011072051289 in the in the CS5H.chi.pert_1 file:<br>
<br>
row column chi0 matrix elements<br>
1 1 -4.680510845057160<br>
2 1 1.630110720512887<br>
3 1 0.061548562716948<br>
4 1 0.309390139567641<br>
<br>
changed to<br>
<br>
row column chi0 matrix elements<br>
1 1 -4.680510845057160<br>
2 1 1.63011072051289<br>
3 1 0.061548562716948<br>
4 1 0.309390139567641<br>
<br>
Unfortunately, this did not resolve the problem and the columns are still not separated in the CS5H.chi.dat file:<br>
<br>
chi0 :<br>
-4.680510845057160 1.630102927497870<br>
1.630110720512890-10.412346555519138<br>
0.061548562716948 -0.569923297074040<br>
0.309390139567641 0.519384613429163<br>
<br>
Many thanks for all of your work on the hp.x code and in advance for your efforts in resolving this issue.<br>
<br>
All the best,<br>
<br>
Johannes<br>
____________________________________________________________<br>
Johannes Meusburger<br>
ISIS Neutron and Muon Source/Diamond Light Source/University of Exeter<br>
johannes.meusburger@stfc.ac.uk<br>
<br>
<br>
<br>
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