<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><style type="text/css" style="display:none;"> P {margin-top:0;margin-bottom:0;} </style><div><font face="Arial" style="" size="2">Hi, Fabrizio</font></div><div><font face="Arial" size="2">I am pretty sure that the QE 7.1 is correctly linked to libxc 6.0.0 </font></div><div><font face="Arial" size="2">I tried 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". </font></div><div><font face="Arial" size="2">I tried to use PBE+D3/M06 functional by specifying input_dft='XC-001I-004I-003I-004I-000I-235L', the outcome showed that "program stopped due to: functional name unknown, must stop!". It also showed the following warning</font></div><div><font face="Arial" size="2">"WARNING: an LDA/GGA functional has been found, but Libxc GGA/mGGA functionals already include the LDA/GGA terms."</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2">How should I resolve these problems?</font></div><div><font face="Arial" size="2"><br></font></div><div><div><font face="Arial" size="2"> Program NEB v.7.1 starts on 21Dec2022 at 13:24:12</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"> This program is part of the open-source Quantum ESPRESSO suite</font></div><div><font face="Arial" size="2"> for quantum simulation of materials; please cite</font></div><div><font face="Arial" size="2"> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</font></div><div><font face="Arial" size="2"> "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);</font></div><div><font face="Arial" size="2"> "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);</font></div><div><font face="Arial" size="2"> URL <a href="http://www.quantum-espresso.org/" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(44, 74, 119);">http://www.quantum-espresso.org</a>",</font></div><div><font face="Arial" size="2"> in publications or presentations arising from this work. More details at</font></div><div><font face="Arial" size="2"> <a href="http://www.quantum-espresso.org/quote" rel="noopener" target="_blank" style="outline: none; cursor: pointer; color: rgb(44, 74, 119);">http://www.quantum-espresso.org/quote</a></font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"> Parallel version (MPI), running on 52 processors</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"> MPI processes distributed on 1 nodes</font></div><div><font face="Arial" size="2"> 168664 MiB available memory on the printing compute node when the environment starts</font></div><div><font face="Arial" size="2"> </font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"> Parsing file: hop.neb.inp</font></div><div><font face="Arial" size="2"> Reading input from pw_1.in</font></div><div><font face="Arial" size="2"> file O.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized</font></div><div><font face="Arial" size="2"> file H.pbe-kjpaw_psl.1.0.0.UPF: wavefunction(s) 1S renormalized</font></div><div><font face="Arial" size="2"> file Au.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized</font></div><div><font face="Arial" size="2"> Message from routine matching_shortIDs:</font></div><div><font face="Arial" size="2"> WARNING: an LDA/GGA functional has been found, but Libxc GGA/mGGA functionals already include the LDA/GGA terms.</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"> IMPORTANT: XC functional enforced from input :</font></div><div><font face="Arial" size="2"> Exchange-correlation= XC-001I-004I-003I-004I-000I-235L</font></div><div><font face="Arial" size="2"> ( 1 4 3 4 0 0 235)</font></div><div><font face="Arial" size="2"> Any further DFT definition will be discarded</font></div><div><font face="Arial" size="2"> Please, verify this is what you really want</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"> program stopped due to: functional name unknown</font></div><div><font face="Arial" size="2">must stop!</font></div><div><font face="Arial" size="2"><br></font></div><div><div><font face="Arial" size="2">BEGIN</font></div><div><font face="Arial" size="2">BEGIN_PATH_INPUT</font></div><div><font face="Arial" size="2">&PATH</font></div><div><font face="Arial" size="2"> restart_mode = 'from_scratch',</font></div><div><font face="Arial" size="2"> string_method = 'neb',</font></div><div><font face="Arial" size="2"> nstep_path = 198,</font></div><div><font face="Arial" size="2"> ds = 1.D0,</font></div><div><font face="Arial" size="2"> opt_scheme = 'broyden',</font></div><div><font face="Arial" size="2"> first_last_opt = .TRUE.,</font></div><div><font face="Arial" size="2"> num_of_images = 11,</font></div><div><font face="Arial" size="2"> k_max = 0.7D0,</font></div><div><font face="Arial" size="2"> k_min = 0.5D0,</font></div><div><font face="Arial" size="2"> CI_scheme = 'auto',</font></div><div><font face="Arial" size="2">/</font></div><div><font face="Arial" size="2">END_PATH_INPUT</font></div><div><font face="Arial" size="2">BEGIN_ENGINE_INPUT</font></div><div><font face="Arial" size="2">&CONTROL</font></div><div><font face="Arial" size="2"> prefix = 'hop',</font></div><div><font face="Arial" size="2"> outdir = './',</font></div><div><font face="Arial" size="2"> pseudo_dir = '/home/jibiaoli/pseudo/PAW',</font></div><div><font face="Arial" size="2">/</font></div><div><font face="Arial" size="2">&SYSTEM</font></div><div><font face="Arial" size="2"> ibrav = 4,</font></div><div><font face="Arial" size="2"> celldm(1) = 16.515834966,</font></div><div><font face="Arial" size="2"> celldm(3) = 3.1,</font></div><div><font face="Arial" size="2"> nat = 39,</font></div><div><font face="Arial" size="2"> ntyp = 3,</font></div><div><font face="Arial" size="2"> ecutwfc = 49 ,</font></div><div><font face="Arial" size="2"> ecutrho = 451 ,</font></div><div><font face="Arial" size="2"> input_dft = 'XC-001I-004I-003I-004I-000I-235L' ,</font></div><div><font face="Arial" size="2"> occupations = 'smearing' ,</font></div><div><font face="Arial" size="2"> degauss = 0.02D0 ,</font></div><div><font face="Arial" size="2"> smearing = 'methfessel-paxton' ,</font></div><div><font face="Arial" size="2"><span style="white-space: pre;"> </span> vdw_corr = 'DFT-D3',</font></div><div><font face="Arial" size="2">/</font></div><div><font face="Arial" size="2">&ELECTRONS</font></div><div><font face="Arial" size="2"> electron_maxstep = 299,</font></div><div><font face="Arial" size="2"> mixing_beta = 0.2D0 ,</font></div><div><font face="Arial" size="2"> diagonalization = 'david' ,</font></div><div><font face="Arial" size="2">/</font></div><div><font face="Arial" size="2">ATOMIC_SPECIES</font></div><div><font face="Arial" size="2"> O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF</font></div><div><font face="Arial" size="2"> H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF</font></div><div><font face="Arial" size="2"> Au 196.966 Au.pbe-n-kjpaw_psl.1.0.0.UPF</font></div><div><font face="Arial" size="2">BEGIN_POSITIONS</font></div><div><font face="Arial" size="2">FIRST_IMAGE</font></div><div><font face="Arial" size="2">ATOMIC_POSITIONS angstrom</font></div><div><font face="Arial" size="2">H 0.8392869510 5.8176180293 10.1127997969</font></div><div><font face="Arial" size="2">H 0.8410254135 4.2764621573 10.1117522725</font></div><div><font face="Arial" size="2">O 0.2455566799 5.0463423524 10.0700550380</font></div><div><font face="Arial" size="2">Au -0.0128030666 -0.0001156461 7.3235708936</font></div><div><font face="Arial" size="2">Au -2.9363433954 5.0450414184 7.3080302835</font></div><div><font face="Arial" size="2">Au 5.8146017182 0.0045923969 7.3091971751</font></div><div><font face="Arial" size="2">Au 2.9034504547 5.0448810469 7.3052673999</font></div><div><font face="Arial" size="2">Au -1.4747889293 2.5162664762 7.3082492263</font></div><div><font face="Arial" size="2">Au 4.3568852276 2.5224002657 7.3248194871</font></div><div><font face="Arial" size="2">Au 1.4457670386 2.5182291315 7.3101848548</font></div><div><font face="Arial" size="2">Au 2.8958943125 0.0067184887 7.3090658553</font></div><div><font face="Arial" size="2">Au -0.0208677614 5.0455295247 7.2718789732</font></div><div><font face="Arial" size="2">Au 0.0000000000 3.3639659130 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 5.8265598770 3.3639659130 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 1.4566399690 0.8409914780 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au -1.4566399690 5.8869403480 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 7.2831998460 0.8409914780 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 4.3699199080 5.8869403480 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 4.3699199080 0.8409914780 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 1.4566399690 5.8869403480 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799380 3.3639659130 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799380 1.6819829570 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au -0.0000000000 6.7279318270 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 1.4566399690 4.2049573920 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au -1.4566399690 4.2049573920 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 4.3699199080 4.2049573920 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au -0.0000000000 1.6819829570 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au -2.9132799380 6.7279318270 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 5.8265598770 1.6819829570 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799380 6.7279318270 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 0.0000000000 0.0000000000 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au -2.9132799380 5.0459488700 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 5.8265598770 0.0000000000 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799380 5.0459488700 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au -1.4566399690 2.5229744350 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 4.3699199080 2.5229744350 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 1.4566399690 2.5229744350 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799400 0.0000000000 -0.0000000030 0 0 0</font></div><div><font face="Arial" size="2">Au -0.0000000000 5.0459488700 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">LAST_IMAGE</font></div><div><font face="Arial" size="2">ATOMIC_POSITIONS angstrom</font></div><div><font face="Arial" size="2">H 3.7511151963 5.8194030783 10.1326930761</font></div><div><font face="Arial" size="2">H 3.7531415794 4.2747323706 10.1316633179</font></div><div><font face="Arial" size="2">O 3.1616092725 5.0462496153 10.0682204223</font></div><div><font face="Arial" size="2">Au -0.0125623733 0.0051455197 7.3036500398</font></div><div><font face="Arial" size="2">Au -2.9225001054 5.0447991094 7.3006723129</font></div><div><font face="Arial" size="2">Au 5.8090512304 0.0054498418 7.3032282809</font></div><div><font face="Arial" size="2">Au 2.8936389668 5.0455066850 7.2686224592</font></div><div><font face="Arial" size="2">Au -1.4705053334 2.5225047285 7.3132531695</font></div><div><font face="Arial" size="2">Au 4.3584659386 2.5177028398 7.3042943687</font></div><div><font face="Arial" size="2">Au 1.4383384478 2.5174731987 7.3026622065</font></div><div><font face="Arial" size="2">Au 2.8995047687 -0.0003137820 7.3121232294</font></div><div><font face="Arial" size="2">Au -0.0215896401 5.0450042854 7.3022089931</font></div><div><font face="Arial" size="2">Au 0.0000000000 3.3639659130 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 5.8265598770 3.3639659130 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 1.4566399690 0.8409914780 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au -1.4566399690 5.8869403480 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 7.2831998460 0.8409914780 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 4.3699199080 5.8869403480 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 4.3699199080 0.8409914780 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 1.4566399690 5.8869403480 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799380 3.3639659130 4.7573662180 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799380 1.6819829570 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 0.0000000000 6.7279318270 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 1.4566399690 4.2049573920 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au -1.4566399690 4.2049573920 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 4.3699199080 4.2049573920 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au -0.0000000000 1.6819829570 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au -2.9132799380 6.7279318270 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 5.8265598770 1.6819829570 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799380 6.7279318270 2.3786831090 0 0 0</font></div><div><font face="Arial" size="2">Au 0.0000000000 0.0000000000 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au -2.9132799380 5.0459488700 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 5.8265598770 0.0000000000 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799380 5.0459488700 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au -1.4566399690 2.5229744350 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 4.3699199080 2.5229744350 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 1.4566399690 2.5229744350 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">Au 2.9132799400 0.0000000000 -0.0000000030 0 0 0</font></div><div><font face="Arial" size="2">Au 0.0000000000 5.0459488700 0.0000000000 0 0 0</font></div><div><font face="Arial" size="2">END_POSITIONS</font></div><div><font face="Arial" size="2">K_POINTS automatic</font></div><div><font face="Arial" size="2"> 4 4 1 0 0 0</font></div><div><font face="Arial" size="2">END_ENGINE_INPUT</font></div><div><font face="Arial" size="2">END</font></div></div><div><font face="Arial" size="2"><br style=""></font></div></div><div><hr align="left" style="margin: 0px 0px 10px; border-width: 0px 0px 1px; border-top-style: initial; border-right-style: initial; border-left-style: initial; border-top-color: initial; border-right-color: initial; border-left-color: initial; border-image: initial; border-bottom-style: solid; border-bottom-color: rgb(228, 229, 230); height: 0px; line-height: 0; padding: 20px 0px 0px; width: 50px;"><div style="color: rgb(0, 0, 0);"><p><font face="Arial" size="2">Jibiao Li</font></p><p><font face="Arial" size="2">Department of Materials Science and Engineering</font></p><p><font face="Arial" size="2">Yangtze Normal University</font></p><p><font face="Arial" size="2">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p><p><font face="Arial" size="2"></font></p><p><font face="Arial" size="2">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></div></div><div style="position: relative;"><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2"><br></font></div><div style="padding: 2px 0px;"><font face="Arial" size="2">------------------ Original ------------------</font></div><div style="background: rgb(239, 239, 239); padding: 8px;"><div><font face="Arial" size="2"><b>From:</b> "Quantum ESPRESSO users Forum" <faferrar@sissa.it>;</font></div><div><font face="Arial" size="2"><b>Date:</b> Thu, Dec 22, 2022 10:00 PM</font></div><div><font face="Arial" size="2"><b>To:</b> "Quantum ESPRESSO users Forum"<users@lists.quantum-espresso.org>;<wbr></font></div><div></div><div><font face="Arial" size="2"><b>Subject:</b> Re: [QE-users] Run error of using M06 functional with libxc 6.0.0</font></div></div><div><font face="Arial" size="2"><br></font></div>
<div class="elementToProof"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><font face="Arial" size="2">Hello,</font></span></div>
<div class="elementToProof"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><font face="Arial" size="2">are you sure Libxc was correctly linked when compiling QE?<br>
</font></span></div>
<div class="elementToProof"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><font face="Arial" size="2">In case, details on how to link it are present in the user_guide (Doc folder).</font></span></div>
<div class="elementToProof"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><font face="Arial" size="2"><br>
</font></span></div>
<div class="elementToProof"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><font face="Arial" size="2">Cheers,</font></span></div>
<div class="elementToProof"><span style="color: rgb(0, 0, 0); background-color: rgb(255, 255, 255);"><font face="Arial" size="2">Fabrizio<br>
</font></span></div>
<div id="appendonsend"></div>
<font face="Arial" size="2"><hr style="display:inline-block;width:98%" tabindex="-1">
</font><div id="divRplyFwdMsg" dir="ltr"><font face="Arial" size="2"><font style="" 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>
</font><div><font face="Arial" size="2"> </font></div>
</div>
<div>
<div><font face="Arial" size="2">
<div>Hi, all</div>
<div><br>
</div>
<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>
</font><font face="Arial" size="2">
<div><br>
</div>
</font><font face="Arial" size="2">
<div><br>
</div>
<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>
<div><br>
</div>
</font></div>
<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>
</div>
</font></div>
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<div style="color: rgb(0, 0, 0);">
<p><font face="Arial" size="2">Jibiao Li</font></p>
<p><font face="Arial" size="2">Department of Materials Science and Engineering</font></p>
<p><font face="Arial" size="2">Yangtze Normal University</font></p>
<p><font face="Arial" size="2">Juxian Avenue 16, Fuling, Chongqing, China 408100</font></p>
<p><font face="Arial" size="2"></font></p>
<p><font face="Arial" size="2">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="2">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>
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