<html><body><div style="font-family: arial, helvetica, sans-serif; font-size: style=" font-size:="" 12pt;="" color:="" #000000"="">Dear Bhamu sir,<br>I have never done convergence for U+V.<br>However I have done convergence of U and I did it in the similar fashion as you have described.<br>Only one check...when you said that you did a fresh calculation with Hubbard_parameters='file' ,<br>you meant you again performed vc-relax and then an scf, right?<br><br>Best regards,<br>Niharika<br><br><hr id="zwchr" data-marker=""><div data-marker=""><b>From: </b>kcbhamu85@gmail.com<br><b>To: </b>users@lists.quantum-espresso.org<br><b>Sent: </b>Wednesday, November 24, 2021 1:02:31 PM<br><b>Subject: </b>[QE-users] Need some comments on my U+V values obtained using self-consistently<br></div><br><div data-marker=""><div dir="ltr"><div style="font-size:large">Dear Dr. Lurii,</div><div style="font-size:large">I could manage the HP code to obtain U+V value for my system.</div><div style="font-size:large">Could you please comment on my approach and value obtained as mentioned below?</div><div style="font-size:large"><br></div><div style="font-size:large"><br></div><div style="font-size:large">1. vc-relax with PBE (with all converged parameters of the input file, like ecut, k-points...).</div><div style="font-size:large">2.(i): Using optimized geometry of step-1</div><div style="font-size:large"><br></div><div style="font-size:large">calculation = 'relax' ; nspin=2</div><div style="font-size:large"> starting_magnetization(1) = 0.8; starting_magnetization(2) = -0.8 ; starting_magnetization(3) = 0.0<br> lda_plus_u = .true., ; lda_plus_u_kind = 2, ; U_projection_type = 'ortho-atomic',<br> Hubbard_V(1,1,1) = 1.d-8; Hubbard_V(2,2,1) = 1.d-8 ; Hubbard_V(3,3,1) = 1.d-8<br>! Hubbard_parameters = 'file'<br></div><div style="font-size:large"><br></div><div style="font-size:large"><font color="#0000ff"><b><u>head pwscf.Hubbard_parameters.dat</u></b></font></div><div style="font-size:large"><font color="#0000ff">site n. type label spin new_type new_label Hubbard U (eV)<br> 1 1 Fe1 1 1 Fe1 4.6800<br> 2 1 Fe1 1 1 Fe1 4.6800<br> 3 1 Fe1 1 1 Fe1 4.6800<br> 4 1 Fe1 1 1 Fe1 4.6795</font><br></div><div style="font-size:large"><br></div><div style="font-size:large"><div><font color="#ff00ff"><b><u>grep '1 1' parameters.out</u></b><br></font></div><div><font color="#ff00ff">dir1/parameters.out: 1 1 4.6800</font></div><br></div><div style="font-size:large">2.(ii) In a fresh directory with <a href="http://parameters.in" target="_blank" rel="nofollow noopener noreferrer">parameters.in</a> of previous step.</div><div style="font-size:large">kept all the parameters as such except</div><div style="font-size:large"> ! Hubbard_V(1,1,1) = 1.d-8; ! Hubbard_V(2,2,1) = 1.d-8 ; ! Hubbard_V(3,3,1) = 1.d-8<br>Hubbard_parameters = 'file'<br></div><div style="font-size:large"><br></div><div style="font-size:large"><div><font color="#0000ff"><b><u>head pwscf.Hubbard_parameters.dat</u></b></font></div><div><font color="#0000ff">site n. type label spin new_type new_label Hubbard U (eV)<br> 1 1 Fe1 1 1 Fe1 5.0513<br> 2 1 Fe1 1 1 Fe1 5.0513<br> 3 1 Fe1 1 1 Fe1 5.0513<br> 4 1 Fe1 1 1 Fe1 5.0514</font><br></div></div><div style="font-size:large"><span style="color:rgb( 255 , 0 , 255 )"><b><u>grep '1 1' parameters.out</u></b></span><br></div><div style="font-size:large"><font color="#ff00ff">parameters.out: 1 1 5.0513</font><span style="color:rgb( 255 , 0 , 255 )"><br></span></div><div style="font-size:large"><br></div><div style="font-size:large"><div>2.(iii) In a fresh directory with <a href="http://parameters.in" target="_blank" rel="nofollow noopener noreferrer">parameters.in</a> of previous step.</div><div>kept all the parameters as such except</div><div> ! Hubbard_V(1,1,1) = 1.d-8; ! Hubbard_V(2,2,1) = 1.d-8 ; ! Hubbard_V(3,3,1) = 1.d-8<br>Hubbard_parameters = 'file'</div></div><div style="font-size:large"><div><font color="#0000ff"><b><u>head pwscf.Hubbard_parameters.dat</u></b></font></div><div><font color="#0000ff">site n. type label spin new_type new_label Hubbard U (eV)</font></div><div><font color="#0000ff"> 1 1 Fe1 1 1 Fe1 5.0651<br> 2 1 Fe1 1 1 Fe1 5.0651<br> 3 1 Fe1 1 1 Fe1 5.0651<br> 4 1 Fe1 1 1 Fe1 5.0651</font><br></div></div><div style="font-size:large"><div><br><div><span style="color:rgb( 255 , 0 , 255 )"><b><u>grep '1 1' parameters.out</u></b></span><br></div><div><font color="#ff00ff">parameters.out: 1 1 5.0651</font><span style="color:rgb( 255 , 0 , 255 )"><br></span></div><br><br><div><ol><li>Do you think, I have followed a correct approach to get the converged U+V value?</li><li>Do you think, the value I obtained for U+V is a converged value?</li></ol></div><br><div>I am looking forward to hearing from you.</div><br><div>Regards</div><div>Bhamu</div><br><br><br></div></div><div style="font-size:large"><br></div></div>
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