[QE-users] Run error of using M06 functional with libxc 6.0.0

Jibiao Li Tue, 20 Dec 2022 21:41:26 -0800

Hi, all


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?




&nbsp; &nbsp; &nbsp;Program NEB v.7.1 starts on 21Dec2022 at 13:36:16&nbsp;


&nbsp; &nbsp; &nbsp;This program is part of the open-source Quantum ESPRESSO 
suite
&nbsp; &nbsp; &nbsp;for quantum simulation of materials; please cite
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;"P. Giannozzi et al., J. Phys.:Condens. 
Matter 21 395502 (2009);
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;"P. Giannozzi et al., J. Phys.:Condens. 
Matter 29 465901 (2017);
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;"P. Giannozzi et al., J. Chem. Phys. 152 
154105 (2020);
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; URL http://www.quantum-espresso.org",&nbsp;
&nbsp; &nbsp; &nbsp;in publications or presentations arising from this work. 
More details at
&nbsp; &nbsp; &nbsp;http://www.quantum-espresso.org/quote


&nbsp; &nbsp; &nbsp;Parallel version (MPI), running on&nbsp; &nbsp; 52 
processors


&nbsp; &nbsp; &nbsp;MPI processes distributed on&nbsp; &nbsp; &nbsp;1 nodes
&nbsp; &nbsp; &nbsp;168681 MiB available memory on the printing compute node 
when the environment starts
&nbsp;


&nbsp; &nbsp; &nbsp;Parsing file: hop.neb.inp
&nbsp; &nbsp; &nbsp;Reading input from pw_1.in


&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&nbsp; &nbsp; &nbsp;Error in routine set_dft_from_name (1):
&nbsp; &nbsp; &nbsp;XC-000I-000I-000I-000I-000I-235L: unrecognized dft
&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%



BEGIN
BEGIN_PATH_INPUT
&amp;PATH
&nbsp; restart_mode&nbsp; &nbsp; &nbsp; = 'from_scratch',
&nbsp; string_method&nbsp; &nbsp; &nbsp;= 'neb',
&nbsp; nstep_path&nbsp; &nbsp; &nbsp; &nbsp; = 198,
&nbsp; ds&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; = 1.D0,
&nbsp; opt_scheme&nbsp; &nbsp; &nbsp; &nbsp; = 'broyden',
&nbsp; first_last_opt&nbsp; &nbsp; = .TRUE.,
&nbsp; num_of_images&nbsp; &nbsp; &nbsp;= 11,
&nbsp; k_max&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0.7D0,
&nbsp; k_min&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 0.5D0,
&nbsp; CI_scheme&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 'auto',
/
END_PATH_INPUT
BEGIN_ENGINE_INPUT
&amp;CONTROL
&nbsp; prefix&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= 'hop',
&nbsp; outdir&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;= './',
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; pseudo_dir = 
'/home/jibiaoli/pseudo/PAW',
/
&amp;SYSTEM
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;ibrav = 4,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;celldm(1) 
= 16.515834966,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;celldm(3) 
= 3.1,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; &nbsp;nat = 39,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp; ntyp = 3,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;ecutwfc = 49 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;ecutrho = 451 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;input_dft 
= 'XC-000I-000I-000I-000I-000I-235L' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;occupations = 
'smearing' ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 
&nbsp;degauss = 0.02D0 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; smearing 
= 'methfessel-paxton' ,
                &nbsp; &nbsp; vdw_corr = 'DFT-D3',
/
&amp;ELECTRONS
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;electron_maxstep = 299,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;mixing_beta = 
0.2D0 ,
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;diagonalization = 'david' ,
/
ATOMIC_SPECIES
&nbsp; &nbsp; O&nbsp; &nbsp;15.999&nbsp; &nbsp;O.pbe-n-kjpaw_psl.1.0.0.UPF&nbsp;
&nbsp; &nbsp; H&nbsp; &nbsp;1.0079&nbsp; &nbsp;H.pbe-kjpaw_psl.1.0.0.UPF
&nbsp; &nbsp;Au&nbsp; 196.966&nbsp; &nbsp;Au.pbe-n-kjpaw_psl.1.0.0.UPF&nbsp;
BEGIN_POSITIONS
FIRST_IMAGE
ATOMIC_POSITIONS angstrom
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8392869510&nbsp; &nbsp; 
&nbsp; &nbsp; 5.8176180293&nbsp; &nbsp; &nbsp; &nbsp;10.1127997969
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.8410254135&nbsp; &nbsp; 
&nbsp; &nbsp; 4.2764621573&nbsp; &nbsp; &nbsp; &nbsp;10.1117522725
O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.2455566799&nbsp; &nbsp; 
&nbsp; &nbsp; 5.0463423524&nbsp; &nbsp; &nbsp; &nbsp;10.0700550380
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0128030666&nbsp; &nbsp; &nbsp; 
&nbsp;-0.0001156461&nbsp; &nbsp; &nbsp; &nbsp; 7.3235708936
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-2.9363433954&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0450414184&nbsp; &nbsp; &nbsp; &nbsp; 7.3080302835
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 5.8146017182&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0045923969&nbsp; &nbsp; &nbsp; &nbsp; 7.3091971751
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9034504547&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0448810469&nbsp; &nbsp; &nbsp; &nbsp; 7.3052673999
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-1.4747889293&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5162664762&nbsp; &nbsp; &nbsp; &nbsp; 7.3082492263
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3568852276&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5224002657&nbsp; &nbsp; &nbsp; &nbsp; 7.3248194871
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4457670386&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5182291315&nbsp; &nbsp; &nbsp; &nbsp; 7.3101848548
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.8958943125&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0067184887&nbsp; &nbsp; &nbsp; &nbsp; 7.3090658553
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0208677614&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0455295247&nbsp; &nbsp; &nbsp; &nbsp; 7.2718789732
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 3.3639659130&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 5.8265598770&nbsp; &nbsp; &nbsp; 
&nbsp; 3.3639659130&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 0.8409914780&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 5.8869403480&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 7.2831998460&nbsp; &nbsp; &nbsp; 
&nbsp; 0.8409914780&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3699199080&nbsp; &nbsp; &nbsp; 
&nbsp; 5.8869403480&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3699199080&nbsp; &nbsp; &nbsp; 
&nbsp; 0.8409914780&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 5.8869403480&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 3.3639659130&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 1.6819829570&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 6.7279318270&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 4.2049573920&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 4.2049573920&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3699199080&nbsp; &nbsp; &nbsp; 
&nbsp; 4.2049573920&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 1.6819829570&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 6.7279318270&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 5.8265598770&nbsp; &nbsp; &nbsp; 
&nbsp; 1.6819829570&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 6.7279318270&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0459488700&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 5.8265598770&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0459488700&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5229744350&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3699199080&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5229744350&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5229744350&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799400&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; &nbsp;-0.0000000030&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0459488700&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
LAST_IMAGE
ATOMIC_POSITIONS angstrom&nbsp;
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.7511151963&nbsp; &nbsp; 
&nbsp; &nbsp; 5.8194030783&nbsp; &nbsp; &nbsp; &nbsp;10.1326930761
H&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.7531415794&nbsp; &nbsp; 
&nbsp; &nbsp; 4.2747323706&nbsp; &nbsp; &nbsp; &nbsp;10.1316633179
O&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;3.1616092725&nbsp; &nbsp; 
&nbsp; &nbsp; 5.0462496153&nbsp; &nbsp; &nbsp; &nbsp;10.0682204223
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0125623733&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0051455197&nbsp; &nbsp; &nbsp; &nbsp; 7.3036500398
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-2.9225001054&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0447991094&nbsp; &nbsp; &nbsp; &nbsp; 7.3006723129
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 5.8090512304&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0054498418&nbsp; &nbsp; &nbsp; &nbsp; 7.3032282809
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.8936389668&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0455066850&nbsp; &nbsp; &nbsp; &nbsp; 7.2686224592
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-1.4705053334&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5225047285&nbsp; &nbsp; &nbsp; &nbsp; 7.3132531695
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3584659386&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5177028398&nbsp; &nbsp; &nbsp; &nbsp; 7.3042943687
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4383384478&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5174731987&nbsp; &nbsp; &nbsp; &nbsp; 7.3026622065
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.8995047687&nbsp; &nbsp; &nbsp; 
&nbsp;-0.0003137820&nbsp; &nbsp; &nbsp; &nbsp; 7.3121232294
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0215896401&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0450042854&nbsp; &nbsp; &nbsp; &nbsp; 7.3022089931
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 3.3639659130&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 5.8265598770&nbsp; &nbsp; &nbsp; 
&nbsp; 3.3639659130&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 0.8409914780&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 5.8869403480&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 7.2831998460&nbsp; &nbsp; &nbsp; 
&nbsp; 0.8409914780&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3699199080&nbsp; &nbsp; &nbsp; 
&nbsp; 5.8869403480&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3699199080&nbsp; &nbsp; &nbsp; 
&nbsp; 0.8409914780&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 5.8869403480&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 3.3639659130&nbsp; &nbsp; &nbsp; &nbsp; 4.7573662180&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 1.6819829570&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 6.7279318270&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 4.2049573920&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 4.2049573920&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3699199080&nbsp; &nbsp; &nbsp; 
&nbsp; 4.2049573920&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 1.6819829570&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 6.7279318270&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 5.8265598770&nbsp; &nbsp; &nbsp; 
&nbsp; 1.6819829570&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 6.7279318270&nbsp; &nbsp; &nbsp; &nbsp; 2.3786831090&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0459488700&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 5.8265598770&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799380&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0459488700&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;-1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5229744350&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 4.3699199080&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5229744350&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 1.4566399690&nbsp; &nbsp; &nbsp; 
&nbsp; 2.5229744350&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 2.9132799400&nbsp; &nbsp; &nbsp; 
&nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; &nbsp;-0.0000000030&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
Au&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; &nbsp; 
&nbsp; 5.0459488700&nbsp; &nbsp; &nbsp; &nbsp; 0.0000000000&nbsp; &nbsp; 
0&nbsp; &nbsp;0&nbsp; &nbsp;0
END_POSITIONS
K_POINTS automatic&nbsp;
&nbsp; 4 4 1&nbsp; &nbsp;0 0 0&nbsp;
END_ENGINE_INPUT
END





Jibiao Li

Department of Materials Science and Engineering

Yangtze Normal University

Juxian Avenue 16, Fuling, Chongqing, China 408100



Scopus Research ID: 54944118000

Web of Science Research ID: F-1905-2016





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