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<span lang="EN-GB" class="ContentPasted0">Dear QE users,<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">I am Michele Bianchi, a PhD student from Politecnico of Torino.<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">I am studying the Cu (111) surface using the meta-GGA SCAN exchange-correlation functional. I am using QE 7.2 version compiled with libxc library (version 6.1.0).<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">Since I did not find a Cu pseudopotential optimized for SCAN functional, I am using a Norm-Conserving pseudopotential optimized for PBE, as retrieved in the Pseudo Dojo library.<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">I am aware of the numerical instability issues of the SCAN functional. For that reason, I am using the improved r2SCAN version as proposed by Furness et al. (J. Phys. Chem. Lett.2020, 11, 19, 8208–8215</span><span lang="EN-GB" style="font-size: 10.5pt; font-family: Helvetica, sans-serif; background: white; color: rgb(34, 34, 34);" class="ContentPasted0">).</span><span lang="EN-GB"><o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">Preliminary tests on Cu bulk phase gave me no problems and optimized lattice constant is reasonable.<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">Problems arise when I simulate a Cu (111) slab (dimension 4x4x6 with a vacuum space of about 15 A). SCF accuracy fluctuates and does not relevantly decrease (as visible below in the reported output file).<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">I tried to increase the ‘ecutrho’ parameter to get a denser FFT grid and use other Norm-Conserving pseudopotentials developed for PBE, but no visible improvements are achieved.<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">I believe that issues are associated with the use of the SCAN functional since the same simulation with PBE functional converges. From previous posts (e.g.
<a href="https://lists.quantum-espresso.org/pipermail/users/2018-November/041688.html" class="ContentPasted0">
https://lists.quantum-espresso.org/pipermail/users/2018-November/041688.html</a>), I am aware that systems with exponentially decreasing densities might be tricky to simulate with SCAN functional.<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB"><o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">Below I have reported a typical input file and an extract of the output file.<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">Any suggestion will be appreciated to solve my convergence problem.<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB"><o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">Thank you in advance.<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB"><o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">Michele Bianchi, <o:p class="ContentPasted0">
</o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">PhD student, Politecnico of Turin, Italy<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB"><o:p class="ContentPasted0"> </o:p></span></p>
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<b><span lang="EN-GB" class="ContentPasted0">TYPICAL INPUT SCRIPT: <o:p class="ContentPasted0">
</o:p></span></b></p>
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<span lang="EN-GB" class="ContentPasted0">&CONTROL<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>calculation = 'scf'<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>restart_mode='from_scratch',<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>prefix='Cu_4x4x6_r2scan',<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>pseudo_dir = '/pseudo/',<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>outdir='./tmp/'<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">/<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">&SYSTEM<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>ibrav=<span style="mso-spacerun:yes" class="ContentPasted0"> </span>4, <o:p class="ContentPasted0">
</o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>celldm(1) = 19.38,<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>celldm(3)= 2.5<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>nat=<span style="mso-spacerun:yes" class="ContentPasted0"> </span>96, <o:p class="ContentPasted0">
</o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>ntyp= 1,<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>ecutwfc = 80.0,<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>occupations='smearing',<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>degauss=0.005<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>smearing='gauss'<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>input_dft = 'r2scan'<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">/<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">&ELECTRONS<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>diagonalization='david'<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>conv_thr =<span style="mso-spacerun:yes" class="ContentPasted0"> </span>1.0d-8<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>mixing_mode = 'local-TF'<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>mixing_beta=0.2<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>diago_david_ndim=4<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>electron_maxstep=200<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">/<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">ATOMIC_SPECIES<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0"> </span>Cu<span style="mso-spacerun:yes" class="ContentPasted0">
</span>63.55 Cu.ONCV.SR.v5.upf<span style="mso-spacerun:yes" class="ContentPasted0">
</span><o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">ATOMIC_POSITIONS<span style="mso-spacerun:yes" class="ContentPasted0">
</span>{ angstrom }<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">………<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">K_POINTS { automatic }<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>3 3 1<span style="mso-spacerun:yes" class="ContentPasted0"> </span>1 1 1<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB"><o:p class="ContentPasted0"> </o:p></span></p>
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<b><span lang="EN-GB" class="ContentPasted0">EXTRACT OF OUTPUT:<o:p class="ContentPasted0"> </o:p></span></b></p>
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<span lang="EN-GB" class="ContentPasted0">Dense <span style="mso-spacerun:yes" class="ContentPasted0">
</span>grid:<span style="mso-spacerun:yes" class="ContentPasted0"> </span>1524959 G-vectors<span style="mso-spacerun:yes" class="ContentPasted0">
</span>FFT dimensions: ( 120, 120, 288)<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span><span style="mso-spacerun:yes" class="ContentPasted0"> </span>Initial potential from superposition of free atoms<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>starting charge<span style="mso-spacerun:yes" class="ContentPasted0"> </span>
1823.9693, renormalised to<span style="mso-spacerun:yes" class="ContentPasted0">
</span>1824.0000<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>negative rho (up,down):<span style="mso-spacerun:yes" class="ContentPasted0">
</span>3.017E-05 0.000E+00<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>Starting wfcs are<span style="mso-spacerun:yes" class="ContentPasted0"> </span>
960 randomized atomic wfcs +<span style="mso-spacerun:yes" class="ContentPasted0">
</span>134 random wfcs<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>total cpu time spent up to now is<span style="mso-spacerun:yes" class="ContentPasted0">
</span>66.6 secs<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>Self-consistent Calculation<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0">iteration #<span style="mso-spacerun:yes" class="ContentPasted0">
</span>1<span style="mso-spacerun:yes" class="ContentPasted0"> </span>ecut=<span style="mso-spacerun:yes" class="ContentPasted0">
</span>80.00 Ry<span style="mso-spacerun:yes" class="ContentPasted0"> </span>
beta= 0.20<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>Davidson diagonalization with overlap<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span><span style="mso-spacerun:yes" class="ContentPasted0"> </span>ethr =<span style="mso-spacerun:yes" class="ContentPasted0">
</span>1.00E-02,<span style="mso-spacerun:yes" class="ContentPasted0"> </span>avg # of iterations = 33.3<o:p class="ContentPasted0"> </o:p></span></p>
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<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>negative rho (up,down):<span style="mso-spacerun:yes" class="ContentPasted0">
</span>9.728E+02 0.000E+00<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>total cpu time spent up to now is<span style="mso-spacerun:yes" class="ContentPasted0">
</span>1189.7 secs<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>total energy<span style="mso-spacerun:yes" class="ContentPasted0">
</span>=<span style="mso-spacerun:yes" class="ContentPasted0"> </span>283496.48467385 Ry<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>estimated scf accuracy<span style="mso-spacerun:yes" class="ContentPasted0">
</span>< 3575348.00873053 Ry<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0">iteration #<span style="mso-spacerun:yes" class="ContentPasted0">
</span>2<span style="mso-spacerun:yes" class="ContentPasted0"> </span>ecut=<span style="mso-spacerun:yes" class="ContentPasted0">
</span>80.00 Ry<span style="mso-spacerun:yes" class="ContentPasted0"> </span>
beta= 0.20<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>Davidson diagonalization with overlap<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>ethr =<span style="mso-spacerun:yes" class="ContentPasted0"> </span>1.00E-02,<span style="mso-spacerun:yes" class="ContentPasted0">
</span>avg # of iterations = 54.0<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>negative rho (up,down):<span style="mso-spacerun:yes" class="ContentPasted0">
</span>5.521E+02 0.000E+00<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>total cpu time spent up to now is<span style="mso-spacerun:yes" class="ContentPasted0">
</span>3447.8 secs<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span><span style="mso-spacerun:yes" class="ContentPasted0"> </span>total energy<span style="mso-spacerun:yes" class="ContentPasted0">
</span>=<span style="mso-spacerun:yes" class="ContentPasted0"> </span>-56652.42746379 Ry<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>estimated scf accuracy<span style="mso-spacerun:yes" class="ContentPasted0">
</span>< 1421161.66580171 Ry<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB"><o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0">……<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB"><o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0">iteration # 22<span style="mso-spacerun:yes" class="ContentPasted0">
</span>ecut=<span style="mso-spacerun:yes" class="ContentPasted0"> </span>80.00 Ry<span style="mso-spacerun:yes" class="ContentPasted0">
</span>beta= 0.20<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>Davidson diagonalization with overlap<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>ethr =<span style="mso-spacerun:yes" class="ContentPasted0"> </span>1.00E-02,<span style="mso-spacerun:yes" class="ContentPasted0">
</span>avg # of iterations =<span style="mso-spacerun:yes" class="ContentPasted0">
</span>2.0<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>negative rho (up,down):<span style="mso-spacerun:yes" class="ContentPasted0">
</span>1.061E+01 0.000E+00<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>total cpu time spent up to now is<span style="mso-spacerun:yes" class="ContentPasted0">
</span>6239.9 secs<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>total energy<span style="mso-spacerun:yes" class="ContentPasted0">
</span>=<span style="mso-spacerun:yes" class="ContentPasted0"> </span>-35382.73785671 Ry<o:p class="ContentPasted0"> </o:p></span></p>
<p class="MsoNormal" style="margin:0cm 0cm 8pt;font-size:11pt;font-family:Calibri, sans-serif;margin-bottom:0cm">
<span lang="EN-GB" class="ContentPasted0"><span style="mso-spacerun:yes" class="ContentPasted0">
</span>estimated scf accuracy<span style="mso-spacerun:yes" class="ContentPasted0">
</span><<span style="mso-spacerun:yes" class="ContentPasted0"> </span>661.23095918 Ry<o:p class="ContentPasted0"> </o:p></span></p>
<br>
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