<div dir="auto">Dear Anita,<div dir="auto">Play a little bit with KE cutoff and rho cut (increase it). Decrease the mixing beta even lower. First run one act. If it runs fine then go for the full fledged vcrelax calculation with same condition.</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Tue, 9 Nov, 2021, 4:30 PM , <<a href="mailto:users-request@lists.quantum-espresso.org">users-request@lists.quantum-espresso.org</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Send users mailing list submissions to<br>
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Today's Topics:<br>
<br>
1. Error in routine cdiaghg problems computing cholesky<br>
(Lucian D. Filip)<br>
2. Re: [QE-developers] Inquiry: Quantum Espresso (Nicola Marzari)<br>
3. Re: occupation in biological molecules and band gap (Jos? Xavier)<br>
4. Re: [QE-developers] Inquiry: Quantum Espresso (Otani Minoru)<br>
5. Convergence NOT achieved after 500 iterations: stopping!<br>
(Ola Starkolis)<br>
6. vc-relax : convergence not achieved after 100 iterations.<br>
(anita gemmy)<br>
<br>
<br>
----------------------------------------------------------------------<br>
<br>
Message: 1<br>
Date: Mon, 8 Nov 2021 13:15:29 +0200<br>
From: "Lucian D. Filip" <<a href="mailto:lucian.filip@infim.ro" target="_blank" rel="noreferrer">lucian.filip@infim.ro</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Error in routine cdiaghg problems computing<br>
cholesky<br>
Message-ID: <<a href="mailto:746a64fb-6faf-4dcf-5ea8-5e9053db3a77@infim.ro" target="_blank" rel="noreferrer">746a64fb-6faf-4dcf-5ea8-5e9053db3a77@infim.ro</a>><br>
Content-Type: text/plain; charset=UTF-8; format=flowed<br>
<br>
Hello all,<br>
<br>
I am trying to relax a super-cell structure of SRO/PTO/STO/SRO. There <br>
are 3 unit cells of SRO, 7 of PTO, 3 of STO and finally 3 of SRO. The <br>
supercell is therfore 1x1x(3+7+3+3=16). All starts well and after a <br>
number of scf cycles the calculation stops with the following error:<br>
<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
???? Error in routine? cdiaghg (865):<br>
????? problems computing cholesky<br>
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br>
No other message is given. The relaxation seems to be converging nicely <br>
as you can see from the following figures:<br>
<br>
Total energy ?? ??? ??? Accuracy??? Total force??? Number of <br>
iterations/scf cycle<br>
<br>
-5593.98157650???? 3.2E-09???? 2.673306????? 69<br>
-5594.50888791???? 7.5E-09???? 0.503558????? 84<br>
-5594.60517455???? 5.8E-09???? 0.219517????? 93<br>
-5594.64685855???? 6.1E-09???? 0.154606????? 83<br>
-5594.67616742???? 7.2E-09???? 0.142321????? 53<br>
-5594.70653730???? 0.00054089???? 0.127041????? 100<br>
-5594.71357176???? 3.1E-09???? 0.204797????? 73<br>
-5594.72991135???? 4.3E-09???? 0.084307????? 96<br>
-5594.73261617???? 2.8E-09???? 0.087328????? 67<br>
-5594.73882473???? 2.3E-09???? 0.065663????? 69<br>
<br>
As you can see the energy seems to be heading in the right direction, so <br>
are the forces, yet the calculation stops.<br>
<br>
I am using norm conserving pseudo potentials from Pseudo Dojo and I have <br>
checked the structure with xcrysden to see if there are any issues with it.<br>
<br>
I have run this calculation with a decreasing number of cores using the <br>
following command:<br>
<br>
mpirun -np $n pw.x -nk 6 < <a href="http://input.in" rel="noreferrer noreferrer" target="_blank">input.in</a> > input.out, where n was 156, 120 <br>
and 108. There are 6 k points for this structure and I am using a <br>
multiple of 6 for the number of cores.<br>
<br>
First I started with 4 nodes and 156 cores (ended with this error), then <br>
3 nodes with 120 cores (same error) then 3 nodes with 108 cores (current <br>
case, same error). I am submitting below the input file for inspection <br>
and my question is: what is causing this error?<br>
<br>
I am using Quantum Espresso 6.6 with intel 2020a compiler and ELPA.<br>
<br>
&control<br>
?calculation???????? = 'vc-relax'<br>
?restart_mode??????? = 'from_scratch'<br>
?prefix????????????? = 'sro-pto-sto-sro'<br>
?tstress???????????? = .true.<br>
?tprnfor???????????? = .true.<br>
?etot_conv_thr?????? = 1.e-4<br>
?forc_conv_thr?????? = 1.e-3<br>
?verbosity?????????? = 'high'<br>
?pseudo_dir????????? = '../pp/'<br>
?outdir????????????? = 'sro-pto-sto-sro'<br>
<br>
?nstep?????????????? = 500<br>
/<br>
<br>
&system<br>
?ibrav?????????????? = 6<br>
?celldm(1)?????????? = 7.379379985483<br>
?celldm(3)?????????? = 17.192530948<br>
?nat???????????????? = 80<br>
?ntyp??????????????? = 5<br>
?ecutwfc???????????? = 75.<br>
?ecutrho???????????? = 450.<br>
<br>
?occupations???????? = 'smearing'<br>
?degauss???????????? = 0.04<br>
?smearing??????????? = 'cold'<br>
/<br>
<br>
&electrons<br>
?diagonalization???? = 'david'<br>
?diago_david_ndim??? = 4<br>
?mixing_mode???????? = 'plain'<br>
?mixing_beta???????? = 0.05<br>
?conv_thr??????????? = 1.e-8<br>
<br>
?scf_must_converge?? = .false.<br>
?electron_maxstep??? = 100<br>
/<br>
<br>
&ions<br>
?ion_dynamics??????? = 'bfgs'<br>
?bfgs_ndim?????????? = 3<br>
/<br>
<br>
&cell<br>
?cell_dynamics??????? = 'bfgs'<br>
?cell_dofree????????? = 'z'<br>
/<br>
<br>
ATOMIC_SPECIES<br>
?Pb? 207.2?? Pb.upf<br>
?Ti?? 47.867 Ti.upf<br>
?Sr?? 87.62? Sr.upf<br>
?O??? 15.999? O.upf<br>
?Ru? 101.07? Ru.upf<br>
<br>
ATOMIC_POSITIONS {angstrom}<br>
Sr? 0.00000000000000??? 0.00000000000000??? 0.00000000000<br>
O?? 1.95250000000000??? 1.95250000000000??? 0.00000000000<br>
Ru? 1.95250000000000??? 1.95250000000000??? 1.95250000000<br>
O?? 0.00000000000000??? 1.95250000000000??? 1.95250000000<br>
O?? 1.95250000000000??? 0.00000000000000??? 1.95250000000<br>
Sr? 0.00000000000000??? 0.00000000000000??? 3.90500000000<br>
O?? 1.95250000000000??? 1.95250000000000??? 3.90500000000<br>
Ru? 1.95250000000000??? 1.95250000000000??? 5.85750000000<br>
O?? 0.00000000000000??? 1.95250000000000??? 5.85750000000<br>
O?? 1.95250000000000??? 0.00000000000000??? 5.85750000000<br>
Sr? 0.00000000000000??? 0.00000000000000??? 7.81000000000<br>
O?? 1.95250000000000??? 1.95250000000000??? 7.81000000000<br>
Ru? 1.95250000000000??? 1.95250000000000??? 9.76250000000<br>
O?? 0.00000000000000??? 1.95250000000000??? 9.76250000000<br>
O?? 1.95250000000000??? 0.00000000000000??? 9.76250000000<br>
Pb? 0.00000000000000??? 0.00000000000000??? 11.8821901575<br>
O?? 1.95250000000000??? 1.95250000000000??? 11.0772195980<br>
Ti? 1.95250000000000??? 1.95250000000000??? 13.9085496586<br>
O?? 0.00000000000000??? 1.95250000000000??? 13.4450873078<br>
O?? 1.95250000000000??? 0.00000000000000??? 13.4450873078<br>
Pb? 0.00000000000000??? 0.00000000000000??? 16.4524520649<br>
O?? 1.95250000000000??? 1.95250000000000??? 15.6474815054<br>
Ti? 1.95250000000000??? 1.95250000000000??? 18.4788115660<br>
O?? 0.00000000000000??? 1.95250000000000??? 18.0153492152<br>
O?? 1.95250000000000??? 0.00000000000000??? 18.0153492152<br>
Pb? 0.00000000000000??? 0.00000000000000??? 21.0227139723<br>
O?? 1.95250000000000??? 1.95250000000000??? 20.2177434128<br>
Ti? 1.95250000000000??? 1.95250000000000??? 23.0490734734<br>
O?? 0.00000000000000??? 1.95250000000000??? 22.5856111227<br>
O?? 1.95250000000000??? 0.00000000000000??? 22.5856111227<br>
Pb? 0.00000000000000??? 0.00000000000000??? 25.5929758797<br>
O?? 1.95250000000000??? 1.95250000000000??? 24.7880053203<br>
Ti? 1.95250000000000??? 1.95250000000000??? 27.6193353808<br>
O?? 0.00000000000000??? 1.95250000000000??? 27.1558730301<br>
O?? 1.95250000000000??? 0.00000000000000??? 27.1558730301<br>
Pb? 0.00000000000000??? 0.00000000000000??? 30.1632377871<br>
O?? 1.95250000000000??? 1.95250000000000??? 29.3582672277<br>
Ti? 1.95250000000000??? 1.95250000000000??? 32.1895972882<br>
O?? 0.00000000000000??? 1.95250000000000??? 31.7261349375<br>
O?? 1.95250000000000??? 0.00000000000000??? 31.7261349375<br>
Pb? 0.00000000000000??? 0.00000000000000??? 34.7334996946<br>
O?? 1.95250000000000??? 1.95250000000000??? 33.9285291351<br>
Ti? 1.95250000000000??? 1.95250000000000??? 36.7598591957<br>
O?? 0.00000000000000??? 1.95250000000000??? 36.2963968449<br>
O?? 1.95250000000000??? 0.00000000000000??? 36.2963968449<br>
Pb? 0.00000000000000??? 0.00000000000000??? 39.3037616020<br>
O?? 1.95250000000000??? 1.95250000000000??? 38.4987910425<br>
Ti? 1.95250000000000??? 1.95250000000000??? 41.3301211031<br>
O?? 0.00000000000000??? 1.95250000000000??? 40.8666587523<br>
O?? 1.95250000000000??? 0.00000000000000??? 40.8666587523<br>
Sr? 0.00000000000000??? 0.00000000000000??? 43.7068333519<br>
O?? 1.95250000000000??? 1.95250000000000??? 43.7068333519<br>
Ti? 1.95250000000000??? 1.95250000000000??? 45.6593333519<br>
O?? 0.00000000000000??? 1.95250000000000??? 45.6593333519<br>
O?? 1.95250000000000??? 0.00000000000000??? 45.6593333519<br>
Sr? 0.00000000000000??? 0.00000000000000??? 47.6118333519<br>
O?? 1.95250000000000??? 1.95250000000000??? 47.6118333519<br>
Ti? 1.95250000000000??? 1.95250000000000??? 49.5643333519<br>
O?? 0.00000000000000??? 1.95250000000000??? 49.5643333519<br>
O?? 1.95250000000000??? 0.00000000000000??? 49.5643333519<br>
Sr? 0.00000000000000??? 0.00000000000000??? 51.5168333519<br>
O?? 1.95250000000000??? 1.95250000000000??? 51.5168333519<br>
Ti? 1.95250000000000??? 1.95250000000000??? 53.4693333519<br>
O?? 0.00000000000000??? 1.95250000000000??? 53.4693333519<br>
O?? 1.95250000000000??? 0.00000000000000??? 53.4693333519<br>
Sr? 0.00000000000000??? 0.00000000000000??? 55.4218333519<br>
O?? 1.95250000000000??? 1.95250000000000??? 55.4218333519<br>
Ru? 1.95250000000000??? 1.95250000000000??? 57.3743333519<br>
O?? 0.00000000000000??? 1.95250000000000??? 57.3743333519<br>
O?? 1.95250000000000??? 0.00000000000000??? 57.3743333519<br>
Sr? 0.00000000000000??? 0.00000000000000??? 59.3268333519<br>
O?? 1.95250000000000??? 1.95250000000000??? 59.3268333519<br>
Ru? 1.95250000000000??? 1.95250000000000??? 61.2793333519<br>
O?? 0.00000000000000??? 1.95250000000000??? 61.2793333519<br>
O?? 1.95250000000000??? 0.00000000000000??? 61.2793333519<br>
Sr? 0.00000000000000??? 0.00000000000000??? 63.2318333519<br>
O?? 1.95250000000000??? 1.95250000000000??? 63.2318333519<br>
Ru? 1.95250000000000??? 1.95250000000000??? 65.1843333519<br>
O?? 0.00000000000000??? 1.95250000000000??? 65.1843333519<br>
O?? 1.95250000000000??? 0.00000000000000??? 65.1843333519<br>
<br>
K_POINTS {automatic}<br>
?4 4 1 0 0 0<br>
<br>
Regards,<br>
<br>
<br>
Lucian<br>
<br>
-- <br>
Dr. Lucian Dragos Filip<br>
National Institute of Materials Physics<br>
Atomistilor str. 405A<br>
PO Box MG. 7<br>
Magurele, 077125<br>
Bucharest, Romania<br>
E-mail: <a href="mailto:lucian.filip@infim.ro" target="_blank" rel="noreferrer">lucian.filip@infim.ro</a><br>
Website:?<a href="http://lucianfilip.wordpress.com" rel="noreferrer noreferrer" target="_blank">http://lucianfilip.wordpress.com</a><br>
<br>
<br>
<br>
------------------------------<br>
<br>
Message: 2<br>
Date: Tue, 9 Nov 2021 00:15:13 +0100<br>
From: Nicola Marzari <<a href="mailto:nicola.marzari@epfl.ch" target="_blank" rel="noreferrer">nicola.marzari@epfl.ch</a>><br>
To: <a href="mailto:developers@lists.quantum-espresso.org" target="_blank" rel="noreferrer">developers@lists.quantum-espresso.org</a>, Galina Galina<br>
<<a href="mailto:galina.durant@gmail.com" target="_blank" rel="noreferrer">galina.durant@gmail.com</a>>, Quantum Espresso users Forum<br>
<<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>><br>
Subject: Re: [QE-users] [QE-developers] Inquiry: Quantum Espresso<br>
Message-ID: <<a href="mailto:22d97ece-7bc3-8b8f-bfd0-dca02d0f15f0@epfl.ch" target="_blank" rel="noreferrer">22d97ece-7bc3-8b8f-bfd0-dca02d0f15f0@epfl.ch</a>><br>
Content-Type: text/plain; charset=UTF-8; format=flowed<br>
<br>
<br>
<br>
Dear Galina,<br>
<br>
<br>
ENVIRON (<a href="http://www.quantum-environ.org" rel="noreferrer noreferrer" target="_blank">http://www.quantum-environ.org</a>) is a fairly comprehensive <br>
approach for Quantum ESPRESSO simulations in the presence of an implicit <br>
solvent and an electrolyte.<br>
<br>
nicola<br>
<br>
<br>
On 08/11/2021 18:53, Galina Galina wrote:<br>
> Dear Quantum Espresso,<br>
> <br>
> Would you please let me know whether your package has a 3D-RISM-SCF <br>
> module (freeware) that we would use for quantum chemistry calculations <br>
> of CO2+H2 reduction reaction on nanocatalysts in dense solvent / solutions?<br>
> If not, are you planning to implement it in the near future?<br>
> <br>
> Thank you,<br>
> <br>
> Galina<br>
> <br>
> _______________________________________________<br>
> developers mailing list<br>
> <a href="mailto:developers@lists.quantum-espresso.org" target="_blank" rel="noreferrer">developers@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/developers" rel="noreferrer noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/developers</a><br>
> <br>
<br>
<br>
-- <br>
----------------------------------------------------------------------<br>
Prof Nicola Marzari, Chair of Theory and Simulation of Materials, EPFL<br>
Director, National Centre for Competence in Research NCCR MARVEL, SNSF<br>
Head, Laboratory for Materials Simulations, Paul Scherrer Institut<br>
Contact info and websites at <a href="http://theossrv1.epfl.ch/Main/Contact" rel="noreferrer noreferrer" target="_blank">http://theossrv1.epfl.ch/Main/Contact</a><br>
<br>
<br>
------------------------------<br>
<br>
Message: 3<br>
Date: Tue, 9 Nov 2021 00:16:25 +0000 (UTC)<br>
From: Jos? Xavier <<a href="mailto:jxln_karate@yahoo.com.br" target="_blank" rel="noreferrer">jxln_karate@yahoo.com.br</a>><br>
To: Quantum ESPRESSO users Forum <<a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a>>,<br>
Kazume NISHIDATE <<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank" rel="noreferrer">nisidate@iwate-u.ac.jp</a>><br>
Subject: Re: [QE-users] occupation in biological molecules and band<br>
gap<br>
Message-ID: <<a href="mailto:182122866.1636316.1636416985820@mail.yahoo.com" target="_blank" rel="noreferrer">182122866.1636316.1636416985820@mail.yahoo.com</a>><br>
Content-Type: text/plain; charset=UTF-8<br>
<br>
Dear, <br>
<br>
Thank you for your advice.<br>
<br>
Yes. I followed some tutorials that I found on the internet, most of them used Silicon and Graphene. <br>
<br>
Best wishes.<br>
Jos? Xavier<br>
<br>
<br>
<br>
<br>
<br>
<br>
Em quinta-feira, 4 de novembro de 2021 22:57:55 BRT, Kazume NISHIDATE <<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank" rel="noreferrer">nisidate@iwate-u.ac.jp</a>> escreveu: <br>
<br>
<br>
<br>
<br>
<br>
<br>
<br>
> So, a new calculation of the bandgap was performed with HSE to obtain<br>
> the difference between Egap HSE and Egap PBE.<br>
<br>
Ok, they used the 'scissor' operator to correct the PBE dielectric?constant.<br>
<br>
> If I remember the explanation, this value is added in the optical<br>
> results to push all the results obtained with PBE toward the value<br>
> that could be found using the HSE functional.<br>
<br>
And they concluded that the correction was small despite the<br>
underestimation tendency of the E_g_PBE (left column, p4).<br>
<br>
> What do you suggest to me? What value should I use instead of the<br>
> 2x2x2?<br>
<br>
The 2x2x2 k-mesh must be used for the 'scf' calculation.? And then you?<br>
should try to evaluate the band structure along the specific k-point<br>
path with the 'bands' (non-scf) calculation. This is the procedure they<br>
used to evaluate the bands.<br>
<br>
Have you ever done a band structure calculation of simple<br>
semiconductor crystal??You should once try to draw a band structure?<br>
of Si (diamond?structure) so that you can understand the procedure.<br>
<br>
<br>
<br>
best regards<br>
kazume NISHIDATE<br>
???????<br>
<br>
<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank" rel="noreferrer">nisidate@iwate-u.ac.jp</a><br>
<a href="mailto:kazume.nishidate@gmail.com" target="_blank" rel="noreferrer">kazume.nishidate@gmail.com</a><br>
<br>
<br>
2021?11?5?(?) 9:23 Jos? Xavier <<a href="mailto:jxln_karate@yahoo.com.br" target="_blank" rel="noreferrer">jxln_karate@yahoo.com.br</a>>:<br>
> Dear, <br>
> About the 'scissor', it was used because a reviewer asked to also perform the calculations with a hybrid functional. So, a new calculation of the bandgap was performed with HSE to obtain the difference between Egap HSE and Egap PBE. If I remember the explanation, this value is added in the optical results to push all the results obtained with PBE toward the value that could be found using the HSE functional. So, 3.8 eV is the bandgap with PBE, while the HSE result is 4.7 eV.<br>
> <br>
>>In other wards, you should correctly plot the band structure along typical k-points to<br>
> find the 'reasonable' band gaps.<br>
> <br>
> What do you suggest to me? What value should I use instead of the 2x2x2?<br>
> <br>
> <br>
> Best Wishes<br>
> Jos? Xavier<br>
> <br>
> Em quinta-feira, 4 de novembro de 2021 07:27:48 BRT, Kazume NISHIDATE <<a href="mailto:nisidate@iwate-u.ac.jp" target="_blank" rel="noreferrer">nisidate@iwate-u.ac.jp</a>> escreveu: <br>
> <br>
> <br>
> <br>
> <br>
> <br>
> Dear Stefano:<br>
>> For isolated molecules, smearing helps dumping the convergence<br>
>> oscillations arising from HOMO-LUMO level crossings.<br>
> <br>
> I did not know it.<br>
> Thank you for the information.<br>
> <br>
> <br>
> Dear Jos? Xavier,<br>
>> The band gap for Dopamine was 3.8 eV, and the other papers published<br>
>> ?by them showed values between 3-5 eV. That is why I have asked<br>
> <br>
> According to the paper you mentioned, they utlized the 'scissor'<br>
> correction on the band gap,<br>
> <br>
> ?E_g_scissor = E_g_HSE - E_g_PBE<br>
> <br>
> This should be the possible reason of the discrepancies.<br>
> <br>
> It is somewhat empirical way, but surprisingly, it looks me work for some<br>
> transition oxide materials, according to their paper. As far as I know,<br>
> the 'scissor' method is not well recognized in the DFT community.<br>
> #This is the first time I have ever heard of.<br>
> <br>
> And there is one other point. The valence band maximum (VBM), which<br>
> corresponds to the HOMO, is located at the Y point in the BZ (see<br>
> Fig.2 of the paper).? To estimate correctly the gap from the DOS<br>
> analysis, it must include the contribution from the Y point.? The<br>
> 2x2x2 mesh you mentioned is apparently insufficient.? In other wards,<br>
> you should correctly plot the band structure along typical k-points to<br>
> find the 'reasonable' band gaps.<br>
> <br>
> <br>
> <br>
> best regards<br>
> kazume NISHIDATE<br>
> ???????<br>
> <br>
> <a href="mailto:nisidate@iwate-u.ac.jp" target="_blank" rel="noreferrer">nisidate@iwate-u.ac.jp</a><br>
> <a href="mailto:kazume.nishidate@gmail.com" target="_blank" rel="noreferrer">kazume.nishidate@gmail.com</a><br>
> <br>
> <br>
> <br>
> <br>
<br>
<br>
------------------------------<br>
<br>
Message: 4<br>
Date: Tue, 9 Nov 2021 09:33:42 +0900<br>
From: Otani Minoru <<a href="mailto:otani@ccs.tsukuba.ac.jp" target="_blank" rel="noreferrer">otani@ccs.tsukuba.ac.jp</a>><br>
To: General discussion list for Quantum ESPRESSO developers<br>
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Cc: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
Subject: Re: [QE-users] [QE-developers] Inquiry: Quantum Espresso<br>
Message-ID: <<a href="mailto:572F8E8C-A7B5-4A2F-8181-F6B7AEB704C2@ccs.tsukuba.ac.jp" target="_blank" rel="noreferrer">572F8E8C-A7B5-4A2F-8181-F6B7AEB704C2@ccs.tsukuba.ac.jp</a>><br>
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<br>
Dear Galina,<br>
<br>
3D-RISM-SCF has already implemented into the Quantum ESPRESSO package. You can find the code in the following site:<br>
<a href="https://www2.ccs.tsukuba.ac.jp/public/otani/en/programs.html" rel="noreferrer noreferrer" target="_blank">https://www2.ccs.tsukuba.ac.jp/public/otani/en/programs.html</a><br>
<br>
You can also find the detail description of the method in "<a href="https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.115429" rel="noreferrer noreferrer" target="_blank">https://journals.aps.org/prb/abstract/10.1103/PhysRevB.96.115429</a>?<br>
<br>
Best regards,<br>
Minoru<br>
<br>
--------------------------------------------------------------------------------------------------------<br>
Minoru Otani, Ph.D., Professor<br>
Center for Computational Sciences and Faculty of Pure and Applied Sciences, <br>
University of Tsukuba, 1-1-1 Tennodai, Tsukuba, Ibaraki 305-8577, Japan<br>
TEL: +81-29-853-4273<br>
FAX: +81-29-853-6406<br>
E-mail: <a href="mailto:otani@ccs.tsukuba.ac.jp" target="_blank" rel="noreferrer">otani@ccs.tsukuba.ac.jp</a><br>
Web: <a href="https://www2.ccs.tsukuba.ac.jp/public/otani/" rel="noreferrer noreferrer" target="_blank">https://www2.ccs.tsukuba.ac.jp/public/otani/</a><br>
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<br>
<br>
> On Nov 9, 2021, at 2:53, Galina Galina <<a href="mailto:galina.durant@gmail.com" target="_blank" rel="noreferrer">galina.durant@gmail.com</a>> wrote:<br>
> <br>
> Dear Quantum Espresso,<br>
> <br>
> Would you please let me know whether your package has a 3D-RISM-SCF module (freeware) that we would use for quantum chemistry calculations of CO2+H2 reduction reaction on nanocatalysts in dense solvent / solutions? <br>
> If not, are you planning to implement it in the near future?<br>
> <br>
> Thank you,<br>
> <br>
> Galina<br>
> _______________________________________________<br>
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Message: 5<br>
Date: Tue, 9 Nov 2021 11:12:24 +0500<br>
From: Ola Starkolis <<a href="mailto:qmpotential@gmail.com" target="_blank" rel="noreferrer">qmpotential@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] Convergence NOT achieved after 500 iterations:<br>
stopping!<br>
Message-ID:<br>
<<a href="mailto:CAGWOR1FMBjXD4kkNs0aV5M%2BFPgYce3HpBP-4marY1igdyeA_yg@mail.gmail.com" target="_blank" rel="noreferrer">CAGWOR1FMBjXD4kkNs0aV5M+FPgYce3HpBP-4marY1igdyeA_yg@mail.gmail.com</a>><br>
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<br>
Thank you so much for your previous help!<br>
Unfortunately, I can not understand why my calculations are<br>
not converged after 500 iterations. I would appreciate any suggestions.<br>
<br>
Here is the input file:<br>
&SYSTEM<br>
a = 1.71960e+01<br>
c = 2.86600e+00<br>
degauss = 1.00000e-02<br>
ecutrho = 2.25000e+02<br>
ecutwfc = 2.50000e+01<br>
ibrav = 6<br>
nat = 72<br>
nspin = 2<br>
ntyp = 1<br>
occupations = "smearing"<br>
smearing = "gaussian"<br>
starting_magnetization(1) = 2.00000e-01<br>
/<br>
<br>
&ELECTRONS<br>
conv_thr = 1.00000e-06<br>
mixing_beta = 4.00000e-01<br>
startingpot = "atomic"<br>
startingwfc = "atomic+random"<br>
electron_maxstep = 500<br>
/<br>
<br>
K_POINTS {automatic}<br>
1 1 4 0 0 0<br>
<br>
ATOMIC_SPECIES<br>
Fe 55.84500 Fe.pbe-nd-rrkjus.UPF<br>
<br>
Here is the output file:<br>
<br>
total cpu time spent up to now is 25320.4 secs<br>
<br>
total energy = -4014.43273438 Ry<br>
Harris-Foulkes estimate = -4019.03976660 Ry<br>
estimated scf accuracy < 107.80953677 Ry<br>
<br>
total magnetization = 116.00 Bohr mag/cell<br>
absolute magnetization = 126.27 Bohr mag/cell<br>
<br>
End of self-consistent calculation<br>
<br>
convergence NOT achieved after 500 iterations: stopping<br>
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Message: 6<br>
Date: Tue, 9 Nov 2021 12:08:20 +0530<br>
From: anita gemmy <<a href="mailto:anitagemmy1000@gmail.com" target="_blank" rel="noreferrer">anitagemmy1000@gmail.com</a>><br>
To: <a href="mailto:users@lists.quantum-espresso.org" target="_blank" rel="noreferrer">users@lists.quantum-espresso.org</a><br>
Subject: [QE-users] vc-relax : convergence not achieved after 100<br>
iterations.<br>
Message-ID:<br>
<<a href="mailto:CAH_Xegd-eA0xJtMPfYfD-dn0s37Z_KhNpDB2P6QYBFnYB_jYaw@mail.gmail.com" target="_blank" rel="noreferrer">CAH_Xegd-eA0xJtMPfYfD-dn0s37Z_KhNpDB2P6QYBFnYB_jYaw@mail.gmail.com</a>><br>
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<br>
Dear QE users,<br>
I was doing a vc-relax calculation for monolayer VI3 supercell. Given<br>
below is my input script. The output file says convergence NOT achieved<br>
after 100 iterations. The mixing_mode = 'loacal-TF', since the system is<br>
monolayer and mixing_beta = 0.2. Still the output file says not converged.<br>
What could be the problem ?<br>
<br>
&CONTROL<br>
calculation = 'vc-relax'<br>
restart_mode ='from_scratch'<br>
prefix = 'vi3'<br>
disk_io = 'none'<br>
outdir = './outdir'<br>
pseudo_dir = '/pfs/home/pati/Anita/VX3/PP/'<br>
!nstep = 2000<br>
/<br>
<br>
&SYSTEM<br>
ibrav=0<br>
nat =16<br>
ntyp =2<br>
ecutwfc = 60<br>
!ecutrho = 200<br>
!nbnd=30<br>
occupations='smearing'<br>
smearing= 'gaussian'<br>
degauss = 0.05<br>
/<br>
<br>
&ELECTRONS<br>
electron_maxstep= 200<br>
conv_thr = 1e-8<br>
mixing_beta = 0.2<br>
mixing_mode= 'local-TF'<br>
/<br>
<br>
&IONS<br>
/<br>
<br>
&CELL<br>
!press = 0.0<br>
/<br>
<br>
ATOMIC_SPECIES<br>
V 50.9415 V.pbe-spnl-kjpaw_psl.1.0.0.UPF<br>
I 126.90447 I.pbe-n-kjpaw_psl.1.0.0.UPF<br>
<br>
CELL_PARAMETERS {angstrom}<br>
12.1847667694 0.0000000000 0.0000000000<br>
-3.0461916924 5.2761587807 0.0000000000<br>
0.0000000000 0.0000000000 19.6466827393<br>
<br>
ATOMIC_POSITIONS (angstrom)<br>
V 0.000000 3.517439 6.548881<br>
V 6.092383 3.517439 6.548881<br>
V 0.000000 0.000000 6.548907<br>
V 6.092383 0.000000 6.548907<br>
I -1.953830 3.650973 5.189292<br>
I 4.138553 3.650973 5.189292<br>
I 0.861271 1.758605 5.189292<br>
I 6.953654 1.758605 5.189292<br>
I 1.953632 3.650859 7.908497<br>
I 8.046015 3.650859 7.908497<br>
I -0.861271 1.758834 7.908497<br>
I 5.231112 1.758834 7.908497<br>
I 1.953831 -0.133535 7.908497<br>
I 10.231134 -0.133420 5.189292<br>
I 4.138751 -0.133420 5.189292<br>
I 8.046214 -0.133535 7.908497<br>
<br>
K_POINTS (automatic)<br>
8 4 1 0 0 0<br>
<br>
<br>
Thanking you<br>
Sincereley<br>
Anita Gemmy<br>
TSU, JNCASR<br>
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