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<p class="elementToProof" style="margin-top: 0px; margin-bottom: 0px;"><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Hello, </span></p>
<p class="elementToProof" style="margin-top: 0px; margin-bottom: 0px;"><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I have a difficulty
in lattice relaxing of the EuTiO3 material with Quantum Espresso 7.1 version. EuTiO3 material is antiferromagnetic. Eu atom of this material have 4f-shell electrons and spin-polarization. Hence, Hubbard potential U & Hund exchange J values are needed to do
"vc-relax". Other papers also use U&J potentials for optimization of this material, and I will give an example of application in one of them.</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">"Density functional calculations. Our first-principles calculations were carried out using
the Vienna ab-initio simulation package (VASP)47 with the Perdew</span><span style="letter-spacing: 0pt; font-family: 한컴바탕; font-size: 12pt; color: rgb(0, 0, 0);">–</span><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Burke</span><span style="letter-spacing: 0pt; font-family: 한컴바탕; font-size: 12pt; color: rgb(0, 0, 0);">–</span><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Ernzerhof
approximation to the exchange correlation functional48. Eu 4f electrons were treated with the GGA+U method, using Dudarev’s approach49, with U=6.0 eV and J=1.0 eV. Default projector augmented wave pseudopotentials were employed. A plane wave cutoff of 500
eV was used and the Brillouin zone was sampled using an 8×8×6 k-point grid."</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">- Multiferroic quantum criticality, 2019, Multiferroic quantum criticality</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">I intend to follow the method of the above paper almost similarly. But instead of VASP program,
I use Quantum Espresso. I couldn't search paper following the above method with Quantum Espresso.</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">My input data is as follows:</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">&control</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">calculation = 'vc-relax'</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">restart_mode='from_scratch',</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">prefix='ETO',</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">pseudo_dir ='/home/dydtlr5506/pseudo',</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">outdir='./wavefunc'</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">tstress = .true.</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">forc_conv_thr = 1.0d-7</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">dt = 20</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">disk_io = 'none'</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">nstep =9910</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">/</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">&system</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">ibrav= 0,</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">nat=20, ntyp= 4,</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">ecutwfc = 80.0, ecutrho = 640.0,</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">occupations = 'smearing',</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">smearing = 'gaussian'</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">degauss = 0.0010</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">nspin = 2</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">starting_magnetization(1)=0.5</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">starting_magnetization(2)=-0.5</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">/ &electrons</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">mixing_mode = 'plain'</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">electron_maxstep = 100</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">conv_thr = 1.0d-13</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">/</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">&ions</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">ion_dynamics = 'bfgs'</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">/ &cell</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">cell_dofree='xyz'</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">cell_dynamics = 'bfgs'</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">/</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">ATOMIC_SPECIES</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Eu1 151.964 Eu.pbe-spn-kjpaw_psl.1.0.0.UPF</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Eu2 151.964 Eu.pbe-spn-kjpaw_psl.1.0.0.UPF</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Ti 47.86 Ti.pbe-spn-kjpaw_psl.1.0.0.UPF</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">K_POINTS {automatic}</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">6 6 4 0 0 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">CELL_PARAMETERS (angstrom)</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">5.4810958704672510 0.0000000000000000 0.0000000000000003</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">0.0000000000000009 5.4810958704672510 0.0000000000000003</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">0.0000000000000000 0.0000000000000000 7.8763673700122299</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">ATOMIC_POSITIONS (crystal)</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Eu1 0.0000000000000000 0.5000000000000000 0.2500000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Eu2 0.5000000000000000 0.0000000000000000 0.2500000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Eu1 0.5000000000000000 0.0000000000000000 0.7500000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Eu2 0.0000000000000000 0.5000000000000000 0.7500000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Ti 0.5000000000000000 0.5000000000000000 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Ti 0.0000000000000000 0.0000000000000000 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Ti 0.0000000000000000 0.0000000000000000 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Ti 0.5000000000000000 0.5000000000000000 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.5000000000000000 0.5000000000000000 0.2500000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.0000000000000000 0.0000000000000000 0.2500000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.7079342699999996 0.2079342699999996 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.7920657300000004 0.2920657300000004 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.2920657300000004 0.2079342699999996 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.2079342699999996 0.2920657300000004 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.0000000000000000 0.0000000000000000 0.7500000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.5000000000000000 0.5000000000000000 0.7500000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.2079342699999995 0.7079342699999996 0.5000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.2920657300000005 0.7920657300000004 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.7920657300000004 0.7079342699999996 0.0000000000000000 1 1 0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">O 0.7079342699999996 0.7920657300000004 0.5000000000000000 1 1 0</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">HUBBARD (ortho-atomic)</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">U Eu1-4f 6.0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">J0 Eu1-4f 1.0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">U Eu2-4f 6.0</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Jo Eu2-4f 1.0</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">But, I checked the following error:</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Error in routine card_hubbard (3):</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Not allowed to specify two Hubbard channels that are the same for the same atom</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><b><u>Q1) Please let me know how to solve this problem.</u></b></span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Morever, The orbital shell of Eu atom used to Hubbard energy is 4f(since Eu orbital valency
configuration: 5s2 5p6 4f7 6s2). My pseudopotential of Eu only has 5s, 5p & 6s. So. following error occurs:</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Error in routine offset_atom_wfc (1):</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Mismatch between the requested and available manifolds</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Eu pseudopotential contains the orbitals: 5S 6S 5P 6P 5D</span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Requested Hubbard manifold from the input: 4F</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">-------------------------------------------------------------------------------------------------------------------------------------</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><b><u>Q2) Can I know the psudopotential library or source including 4f-orbital of Eu atom?
I couldn't find that.</u></b></span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Because I beginner at Quantum Espressso, so I would appreciate it if you could explain it
in as much detail as possible!!</span></p>
<p><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
<p><span style="letter-spacing: 0pt; font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Thank you.</span></p>
<p class="elementToProof"><span style="font-family: Aptos, Aptos_EmbeddedFont, Aptos_MSFontService, Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"> </span></p>
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