<div dir="ltr">Dear Raj kamal,<div><br></div><div>I do not know much about the implementation of forces with the full LDA+U. if your system could be treated well also with the simpler version LDA+U, using lda_plus_u_kind = 0 and maybe a finite Hubbard_J0, forces (and stresses) are implemented for this case.</div><div><br></div><div>Best regards,</div><div><br></div><div>Matteo</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Jan 23, 2016 at 10:38 AM, Raj kamal <span dir="ltr"><<a href="mailto:rajkamalloyola@gmail.com" target="_blank">rajkamalloyola@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div>dear QE experts </div><div> i trying to relax Limnsio4 structure with GGA + U. it shows error ,,,,,,from force_hub : error # 1</div><div> forces in full LDA+U scheme are not yet implemented. please help me to solve this problem.thanks in advance.</div><div><br></div><div><br></div><div>this is my input.</div><div><br></div><div>&CONTROL</div><div> calculation = 'relax' ,</div><div> outdir = '/home/kathirvel/espresso/tmp/' ,</div><div> pseudo_dir = '/home/kathirvel/espresso/pseudo/' ,</div><div> prefix = 'Limnsio4' ,</div><div> etot_conv_thr = 1.0D-3 ,</div><div> forc_conv_thr = 1.0D-2 ,</div><div> tprnfor=.TRUE.</div><div> /</div><div> &SYSTEM</div><div> ibrav = 8,</div><div> A = 6.31850,</div><div> B = 5.38650,</div><div> C = 4.97540,</div><div> cosBC = 0,</div><div> cosAC = 0,</div><div> cosAB = 0, </div><div> nat = 16,</div><div> ntyp = 4,</div><div> ecutwfc =30.0 ,</div><div> occupations='smearing',</div><div> smearing='mv',</div><div> degauss=0.01,</div><div>lda_plus_u = .TRUE.</div><div>lda_plus_u_kind=1</div><div>Hubbard_U(3)= 6</div><div>Hubbard_J(1,3)=1</div><div><br></div><div> /</div><div> &ELECTRONS</div><div> mixing_mode = 'local-TF' ,</div><div> mixing_beta = 0.7,</div><div> diagonalization = 'david' ,</div><div> conv_thr = 1.0e-6,</div><div> /</div><div> &IONS</div><div> /</div><div>ATOMIC_SPECIES</div><div> Li 6.941 Li.pbe-n-van.UPF</div><div> O 15.999 O.pbe-rrkjus.UPF</div><div> Mn 54.938 Mn.pbe-sp-van.UPF</div><div> Si 28.085 Si.pbe-rrkj.UPF</div><div>ATOMIC_POSITIONS angstrom </div><div>Li 1.59321 1.76467 4.84987</div><div> O 1.35450 3.71566 4.40074</div><div>Mn 3.15925 4.43040 4.87057</div><div> O 3.15925 0.82430 4.07092</div><div>Si -0.00000 4.52261 4.90236</div><div> O -0.00000 0.70752 4.35596</div><div>Li 1.56604 3.62183 2.36217</div><div>Li 4.75246 3.62183 2.36217</div><div>Li 4.72529 1.76467 4.84987</div><div> O 1.80475 1.67084 1.91304</div><div> O 4.51375 1.67084 1.91304</div><div> O 4.96400 3.71566 4.40074</div><div>Mn -0.00000 0.95610 2.38287</div><div> O -0.00000 4.56220 1.58322</div><div>Si 3.15925 0.86389 2.41466</div><div> O 3.15925 4.67898 1.86826</div><div>K_POINTS automatic</div><div> 5 5 5 0 0 0</div><span class="HOEnZb"><font color="#888888"><div><br></div><div><br></div>-- <br><div><div dir="ltr"><div><div dir="ltr"><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Best regards,</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Rajkamal.A.</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">Research Scholar,(SRM UNIV).</font></em></div></div></div></div></div>
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