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<p>Dear Davide, All,</p>
<p><br>
</p>
<p><font size="2"><span style="font-size:10pt">> I recommend to use always the newer pseudos from PSLibrary.</span></font><br>
</p>
<p><br>
</p>
<p>Not always the newer pseudos of the PSlibrary are better than the older. Extensive testing done in the SSSP library proves that:
<a href="https://www.materialscloud.org/discover/sssp/table/efficiency" class="x_OWAAutoLink" id="LPlnk962341">
https://www.materialscloud.org/discover/sssp/table/efficiency</a></p>
<p><br>
</p>
<p>Best,</p>
<p>Iurii<br>
</p>
<p><br>
</p>
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<font size="3" face="'Times New Roman', Times, serif" color="808080">--<br>
<span style="font-family:Cambria,Georgia,serif">Dr. Iurii TIMROV</span><br>
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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 Davide Ceresoli <davide.ceresoli@cnr.it><br>
<b>Sent:</b> Tuesday, October 12, 2021 2:06:12 PM<br>
<b>To:</b> users@lists.quantum-espresso.org<br>
<b>Subject:</b> Re: [QE-users] GIPAW crashes with nspin=2</font>
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<font size="2"><span style="font-size:10pt;">
<div class="PlainText">I found that the problem is Ge.pbe-dn-kjpaw_psl.0.2.2.UPF. The '0.2.2' pseudos<br>
have a slightly different file formats that causes memory corruption and GIPAW<br>
crash. It's not a out-of-memeory issue.<br>
<br>
If you use Ge.pbe-dn-kjpaw_psl.1.0.0.UPF, the calculation works perfectly.<br>
I recommend to use always the newer pseudos from PSLibrary.<br>
<br>
Best wishes.<br>
Davide<br>
<br>
<br>
<br>
On 10/8/21 7:38 AM, estelina.silva@fc.up.pt wrote:<br>
> It is v6.8<br>
> Regards<br>
> Estelina<br>
> <br>
> --<br>
> Enviado da aplicação Outlook Email App para Android<br>
> <br>
> sexta-feira, 08 outubro 2021, 06:11da manhã +01:00 de Paolo Giannozzi <br>
> p.giannozzi@gmail.com <<a href="mailto:p.giannozzi@gmail.com">mailto:p.giannozzi@gmail.com</a>>:<br>
> <br>
> Please specify the QE version you are using<br>
> <br>
> Paolo<br>
> <br>
> On Thu, Oct 7, 2021 at 11:27 AM E. Lora <estelina.silva@fc.up.pt<br>
> <<a href="mailto:estelina.silva@fc.up.pt">mailto:estelina.silva@fc.up.pt</a>>> wrote:<br>
> <br>
> Dear QE developers<br>
> <br>
> By computing a spin polarized system, with the following scf input:<br>
> <br>
> &CONTROL<br>
> calculation='scf' ,<br>
> verbosity='high' ,<br>
> etot_conv_thr=1.0D-5 ,<br>
> forc_conv_thr=1.0D-3 ,<br>
> pseudo_dir = './',<br>
> outdir='./tmp'<br>
> prefix='CaMnGe2O6U4_paw_spin' ,<br>
> /<br>
> &SYSTEM<br>
> a = 10.444750<br>
> b = 9.312284<br>
> c = 5.548569<br>
> cosac = -0.2437201<br>
> ibrav = -12<br>
> nat = 40<br>
> ntyp = 5<br>
> starting_magnetization(1) = 1.d-6 ,<br>
> starting_magnetization(2)= 0.5 ,<br>
> starting_magnetization(3)= -0.5 ,<br>
> starting_magnetization(4) = 1.d-6 ,<br>
> starting_magnetization(5) = 1.d-6 ,<br>
> ecutwfc = 70 ,<br>
> ecutrho = 540.0 ,<br>
> occupations='smearing' , smearing='mv' , degauss=1d-4 ,<br>
> nspin=2 ,<br>
> ! lda_plus_u=.true. , Hubbard_U(2)=4 , Hubbard_U(3)=4 ,<br>
> ! nosym=.true.<br>
> /<br>
> &ELECTRONS<br>
> electron_maxstep=1000000,<br>
> conv_thr=1.D-8 ,<br>
> mixing_beta = 0.3 ,<br>
> /<br>
> <br>
> ATOMIC_SPECIES<br>
> Ca 40.07800 Ca.pbe-spn-kjpaw_psl.1.0.0.UPF<br>
> Mn1 54.93800 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
> Mn2 54.93800 Mn.pbe-spn-kjpaw_psl.0.3.1.UPF<br>
> Ge 72.63000 Ge.pbe-dn-kjpaw_psl.0.2.2.UPF<br>
> O 15.99900 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
> ATOMIC_POSITIONS {crystal}<br>
> Ca 0.0000000000 0.3045100000 0.2500000000<br>
> Ca 0.0000000000 0.6954900000 0.7500000000<br>
> Ca 0.5000000000 0.8045100000 0.2500000000<br>
> Ca 0.5000000000 0.1954900000 0.7500000000<br>
> Mn1 0.0000000000 0.9065930000 0.2500000000<br>
> Mn2 0.0000000000 0.0934070000 0.7500000000<br>
> Mn1 0.5000000000 0.4065930000 0.2500000000<br>
> Mn2 0.5000000000 0.5934070000 0.7500000000<br>
> Ge 0.2863390000 0.0970150000 0.2323850000<br>
> Ge 0.7136610000 0.9029850000 0.7676150000<br>
> Ge 0.7136610000 0.0970150000 0.2676150000<br>
> Ge 0.2863390000 0.9029850000 0.7323850000<br>
> Ge 0.7863380000 0.5970160000 0.2323840000<br>
> Ge 0.2136620000 0.4029840000 0.7676160000<br>
> Ge 0.2136620000 0.5970160000 0.2676160000<br>
> Ge 0.7863380000 0.4029840000 0.7323840000<br>
> O 0.1131650000 0.0970310000 0.1439770000<br>
> O 0.8868350000 0.9029690000 0.8560230000<br>
> O 0.8868350000 0.0970310000 0.3560230000<br>
> O 0.1131650000 0.9029690000 0.6439770000<br>
> O 0.6131640000 0.5970310000 0.1439770000<br>
> O 0.3868360000 0.4029690000 0.8560230000<br>
> O 0.3868360000 0.5970310000 0.3560230000<br>
> O 0.6131640000 0.4029690000 0.6439770000<br>
> O 0.3681360000 0.2528710000 0.3564940000<br>
> O 0.6318640000 0.7471290000 0.6435060000<br>
> O 0.6318640000 0.2528710000 0.1435060000<br>
> O 0.3681360000 0.7471290000 0.8564940000<br>
> O 0.8681360000 0.7528710000 0.3564940000<br>
> O 0.1318640000 0.2471290000 0.6435060000<br>
> O 0.1318640000 0.7528710000 0.1435060000<br>
> O 0.8681360000 0.2471290000 0.8564940000<br>
> O 0.3562090000 0.0352240000 0.9781070000<br>
> O 0.6437910000 0.9647760000 0.0218930000<br>
> O 0.6437910000 0.0352240000 0.5218930000<br>
> O 0.3562090000 0.9647760000 0.4781070000<br>
> O 0.8562080000 0.5352240000 0.9781060000<br>
> O 0.1437920000 0.4647760000 0.0218940000<br>
> O 0.1437920000 0.5352240000 0.5218940000<br>
> O 0.8562080000 0.4647760000 0.4781060000<br>
> K_POINTS {automatic}<br>
> 4 4 8 0 0 0<br>
> <br>
> we intend to obtain the electric field gradient:<br>
> <br>
> &inputgipaw<br>
> job='efg'<br>
> prefix='CaMnGe2O6U4_paw_spin'<br>
> tmp_dir='./tmp/'<br>
> verbosity='high'<br>
> spline_ps= .true.<br>
> Q_efg(1) = -6.65 !43Ca<br>
> Q_efg(2) = 33.0 !55Mn<br>
> Q_efg(3) = 33.0 !55Mn<br>
> Q_efg(4) = -19.6 !73Ge<br>
> Q_efg(5) = -2.56 !17O<br>
> q_gipaw = 0.01<br>
> /<br>
> <br>
> However, when running gipaw.x for this system we obtain an error message<br>
> related to segmentation fault problems. By increasing RAM, nodes or even<br>
> decreasing the K-point mesh, the problem persists. By performing the<br>
> gipaw calculation on another system, which is spin-unpolarized the<br>
> calculation runs smoothly without any problem. We think it might be<br>
> related to the calculation being spin polarized, since after the<br>
> 'q-space interpolation' the calculation crashes, after outputting the line:<br>
> <br>
> (RHO,ZETA) => (RHO_UP,RHO_DOWN)<br>
> <br>
> select_spin: s_maj=1 s_min=2 rho_diff= 0.000000<br>
> <br>
> Can you please advise on what the problem might be related to and if<br>
> there is a workaround this issue? We have also tried removing the LDAU<br>
> calculation, to check if the problem could be related to the inclusion<br>
> of the Hubbard paramters, but unfortunately with no luck.<br>
> <br>
> Regards<br>
> <br>
> Estelina Silva<br>
> <br>
> <br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://"></a>www.max-centre.eu<br>
> <<a href="http://www.max-centre.eu">http://www.max-centre.eu</a>>)<br>
> users mailing list users@lists.quantum-espresso.org<br>
> <<a href="mailto:users@lists.quantum-espresso.org">mailto:users@lists.quantum-espresso.org</a>><br>
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> <br>
> <br>
> <br>
> -- <br>
> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
> Univ. Udine, via delle Scienze 206, 33100 Udine, Italy<br>
> Phone +39-0432-558216, fax +39-0432-558222<br>
> <br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
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> <br>
<br>
-- <br>
+--------------------------------------------------------------+<br>
Davide Ceresoli<br>
CNR - Istituto di Scienze e Tecnologie Chimiche (SCITEC)<br>
c/o University of Milan, via Golgi 19, 20133 Milan, Italy<br>
Email: davide.ceresoli@cnr.it<br>
Phone: +39-02-50314276, +39-347-1001570 (mobile)<br>
Skype: dceresoli<br>
Website: <a href="http://sites.google.com/site/dceresoli/">http://sites.google.com/site/dceresoli/</a><br>
+--------------------------------------------------------------+<br>
_______________________________________________<br>
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