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<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Hello,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">are you sure Libxc was correctly linked when compiling QE?<br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">In case, details on how to link it are present in the user_guide (Doc folder).</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Cheers,</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Arial, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);">Fabrizio<br>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Jibiao Li <jibiaoli@foxmail.com><br>
<b>Sent:</b> Wednesday, December 21, 2022 6:40 AM<br>
<b>To:</b> users <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Run error of using M06 functional with libxc 6.0.0</font>
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<div>Hi, all</div>
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<div>I try to use M06 functional with libxc by specifying input_dft = 'XC-000I-000I-000I-000I-000I-235L' , but the calculation complains that "XC-000I-000I-000I-000I-000I-235L: unrecognized dft". What should I do to correctly use M06 functional in QE 7.1?</div>
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<div> Program NEB v.7.1 starts on 21Dec2022 at 13:36:16 </div>
<div><br>
</div>
<div> This program is part of the open-source Quantum ESPRESSO suite</div>
<div> for quantum simulation of materials; please cite</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div>
<div> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</div>
<div> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);</div>
<div> URL http://www.quantum-espresso.org", </div>
<div> in publications or presentations arising from this work. More details at</div>
<div> http://www.quantum-espresso.org/quote</div>
<div><br>
</div>
<div> Parallel version (MPI), running on 52 processors</div>
<div><br>
</div>
<div> MPI processes distributed on 1 nodes</div>
<div> 168681 MiB available memory on the printing compute node when the environment starts</div>
<div> </div>
<div><br>
</div>
<div> Parsing file: hop.neb.inp</div>
<div> Reading input from pw_1.in</div>
<div><br>
</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
<div> Error in routine set_dft_from_name (1):</div>
<div> XC-000I-000I-000I-000I-000I-235L: unrecognized dft</div>
<div> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>
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<div><font face="Arial" size="2">
<div>BEGIN</div>
<div>BEGIN_PATH_INPUT</div>
<div>&PATH</div>
<div> restart_mode = 'from_scratch',</div>
<div> string_method = 'neb',</div>
<div> nstep_path = 198,</div>
<div> ds = 1.D0,</div>
<div> opt_scheme = 'broyden',</div>
<div> first_last_opt = .TRUE.,</div>
<div> num_of_images = 11,</div>
<div> k_max = 0.7D0,</div>
<div> k_min = 0.5D0,</div>
<div> CI_scheme = 'auto',</div>
<div>/</div>
<div>END_PATH_INPUT</div>
<div>BEGIN_ENGINE_INPUT</div>
<div>&CONTROL</div>
<div> prefix = 'hop',</div>
<div> outdir = './',</div>
<div> pseudo_dir = '/home/jibiaoli/pseudo/PAW',</div>
<div>/</div>
<div>&SYSTEM</div>
<div> ibrav = 4,</div>
<div> celldm(1) = 16.515834966,</div>
<div> celldm(3) = 3.1,</div>
<div> nat = 39,</div>
<div> ntyp = 3,</div>
<div> ecutwfc = 49 ,</div>
<div> ecutrho = 451 ,</div>
<div> input_dft = 'XC-000I-000I-000I-000I-000I-235L' ,</div>
<div> occupations = 'smearing' ,</div>
<div> degauss = 0.02D0 ,</div>
<div> smearing = 'methfessel-paxton' ,</div>
<div><span style="white-space:pre"></span> vdw_corr = 'DFT-D3',</div>
<div>/</div>
<div>&ELECTRONS</div>
<div> electron_maxstep = 299,</div>
<div> mixing_beta = 0.2D0 ,</div>
<div> diagonalization = 'david' ,</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF </div>
<div> H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF</div>
<div> Au 196.966 Au.pbe-n-kjpaw_psl.1.0.0.UPF </div>
<div>BEGIN_POSITIONS</div>
<div>FIRST_IMAGE</div>
<div>ATOMIC_POSITIONS angstrom</div>
<div>H 0.8392869510 5.8176180293 10.1127997969</div>
<div>H 0.8410254135 4.2764621573 10.1117522725</div>
<div>O 0.2455566799 5.0463423524 10.0700550380</div>
<div>Au -0.0128030666 -0.0001156461 7.3235708936</div>
<div>Au -2.9363433954 5.0450414184 7.3080302835</div>
<div>Au 5.8146017182 0.0045923969 7.3091971751</div>
<div>Au 2.9034504547 5.0448810469 7.3052673999</div>
<div>Au -1.4747889293 2.5162664762 7.3082492263</div>
<div>Au 4.3568852276 2.5224002657 7.3248194871</div>
<div>Au 1.4457670386 2.5182291315 7.3101848548</div>
<div>Au 2.8958943125 0.0067184887 7.3090658553</div>
<div>Au -0.0208677614 5.0455295247 7.2718789732</div>
<div>Au 0.0000000000 3.3639659130 4.7573662180 0 0 0</div>
<div>Au 5.8265598770 3.3639659130 4.7573662180 0 0 0</div>
<div>Au 1.4566399690 0.8409914780 4.7573662180 0 0 0</div>
<div>Au -1.4566399690 5.8869403480 4.7573662180 0 0 0</div>
<div>Au 7.2831998460 0.8409914780 4.7573662180 0 0 0</div>
<div>Au 4.3699199080 5.8869403480 4.7573662180 0 0 0</div>
<div>Au 4.3699199080 0.8409914780 4.7573662180 0 0 0</div>
<div>Au 1.4566399690 5.8869403480 4.7573662180 0 0 0</div>
<div>Au 2.9132799380 3.3639659130 4.7573662180 0 0 0</div>
<div>Au 2.9132799380 1.6819829570 2.3786831090 0 0 0</div>
<div>Au -0.0000000000 6.7279318270 2.3786831090 0 0 0</div>
<div>Au 1.4566399690 4.2049573920 2.3786831090 0 0 0</div>
<div>Au -1.4566399690 4.2049573920 2.3786831090 0 0 0</div>
<div>Au 4.3699199080 4.2049573920 2.3786831090 0 0 0</div>
<div>Au -0.0000000000 1.6819829570 2.3786831090 0 0 0</div>
<div>Au -2.9132799380 6.7279318270 2.3786831090 0 0 0</div>
<div>Au 5.8265598770 1.6819829570 2.3786831090 0 0 0</div>
<div>Au 2.9132799380 6.7279318270 2.3786831090 0 0 0</div>
<div>Au 0.0000000000 0.0000000000 0.0000000000 0 0 0</div>
<div>Au -2.9132799380 5.0459488700 0.0000000000 0 0 0</div>
<div>Au 5.8265598770 0.0000000000 0.0000000000 0 0 0</div>
<div>Au 2.9132799380 5.0459488700 0.0000000000 0 0 0</div>
<div>Au -1.4566399690 2.5229744350 0.0000000000 0 0 0</div>
<div>Au 4.3699199080 2.5229744350 0.0000000000 0 0 0</div>
<div>Au 1.4566399690 2.5229744350 0.0000000000 0 0 0</div>
<div>Au 2.9132799400 0.0000000000 -0.0000000030 0 0 0</div>
<div>Au -0.0000000000 5.0459488700 0.0000000000 0 0 0</div>
<div>LAST_IMAGE</div>
<div>ATOMIC_POSITIONS angstrom </div>
<div>H 3.7511151963 5.8194030783 10.1326930761</div>
<div>H 3.7531415794 4.2747323706 10.1316633179</div>
<div>O 3.1616092725 5.0462496153 10.0682204223</div>
<div>Au -0.0125623733 0.0051455197 7.3036500398</div>
<div>Au -2.9225001054 5.0447991094 7.3006723129</div>
<div>Au 5.8090512304 0.0054498418 7.3032282809</div>
<div>Au 2.8936389668 5.0455066850 7.2686224592</div>
<div>Au -1.4705053334 2.5225047285 7.3132531695</div>
<div>Au 4.3584659386 2.5177028398 7.3042943687</div>
<div>Au 1.4383384478 2.5174731987 7.3026622065</div>
<div>Au 2.8995047687 -0.0003137820 7.3121232294</div>
<div>Au -0.0215896401 5.0450042854 7.3022089931</div>
<div>Au 0.0000000000 3.3639659130 4.7573662180 0 0 0</div>
<div>Au 5.8265598770 3.3639659130 4.7573662180 0 0 0</div>
<div>Au 1.4566399690 0.8409914780 4.7573662180 0 0 0</div>
<div>Au -1.4566399690 5.8869403480 4.7573662180 0 0 0</div>
<div>Au 7.2831998460 0.8409914780 4.7573662180 0 0 0</div>
<div>Au 4.3699199080 5.8869403480 4.7573662180 0 0 0</div>
<div>Au 4.3699199080 0.8409914780 4.7573662180 0 0 0</div>
<div>Au 1.4566399690 5.8869403480 4.7573662180 0 0 0</div>
<div>Au 2.9132799380 3.3639659130 4.7573662180 0 0 0</div>
<div>Au 2.9132799380 1.6819829570 2.3786831090 0 0 0</div>
<div>Au 0.0000000000 6.7279318270 2.3786831090 0 0 0</div>
<div>Au 1.4566399690 4.2049573920 2.3786831090 0 0 0</div>
<div>Au -1.4566399690 4.2049573920 2.3786831090 0 0 0</div>
<div>Au 4.3699199080 4.2049573920 2.3786831090 0 0 0</div>
<div>Au -0.0000000000 1.6819829570 2.3786831090 0 0 0</div>
<div>Au -2.9132799380 6.7279318270 2.3786831090 0 0 0</div>
<div>Au 5.8265598770 1.6819829570 2.3786831090 0 0 0</div>
<div>Au 2.9132799380 6.7279318270 2.3786831090 0 0 0</div>
<div>Au 0.0000000000 0.0000000000 0.0000000000 0 0 0</div>
<div>Au -2.9132799380 5.0459488700 0.0000000000 0 0 0</div>
<div>Au 5.8265598770 0.0000000000 0.0000000000 0 0 0</div>
<div>Au 2.9132799380 5.0459488700 0.0000000000 0 0 0</div>
<div>Au -1.4566399690 2.5229744350 0.0000000000 0 0 0</div>
<div>Au 4.3699199080 2.5229744350 0.0000000000 0 0 0</div>
<div>Au 1.4566399690 2.5229744350 0.0000000000 0 0 0</div>
<div>Au 2.9132799400 0.0000000000 -0.0000000030 0 0 0</div>
<div>Au 0.0000000000 5.0459488700 0.0000000000 0 0 0</div>
<div>END_POSITIONS</div>
<div>K_POINTS automatic </div>
<div> 4 4 1 0 0 0 </div>
<div>END_ENGINE_INPUT</div>
<div>END</div>
<div><br>
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<div style="font-size:14px; font-family:Verdana; color:#000">
<p><font face="Arial" size="1">Jibiao Li</font></p>
<p><font face="Arial" size="1">Department of Materials Science and Engineering</font></p>
<p><font face="Arial" size="1">Yangtze Normal University</font></p>
<p><font face="Arial" size="1">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p>
<p><font face="Arial" size="1"></font></p>
<p><font face="Arial" size="1">Scopus Research ID: <a href="https://www.scopus.com/authid/detail.uri?authorId=54944118000">
<font face="Arial"><font face="Arial"><font face="Arial"><font face="Arial">54944118000</font></font></font></font></a></font></p>
<p><font face="Arial" size="1">Web of Science Research ID: <span style="border:1px none windowtext; padding:0px">
<a href="https://publons.com/researcher/2283103/jibiao-li/" target="_blank" title="https://publons.com/researcher/2283103/jibiao-li/" style="">F-1905-2016</a></span></font></p>
<p><font face="Arial" size="2" style="font-family:Arial; font-size:small; margin:0px; padding:0px; border:0px; outline-style:initial; outline-width:0px; font-variant-numeric:inherit; font-variant-east-asian:inherit; font-stretch:inherit; line-height:inherit; vertical-align:top; white-space:normal; color:rgb(0,0,0)!important"><font face="Arial"><font face="Arial"><span style="font-style:inherit; font-variant:inherit; font-weight:inherit; font-stretch:inherit; line-height:inherit; margin:0px; padding:0px; border:0px; outline:0px; vertical-align:top"><a href="https://publons.com/researcher/2283103/jibiao-li/" title="https://publons.com/researcher/2283103/jibiao-li/" target="_blank"></a></span></font></font></font><br>
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