Hello, are you sure Libxc was correctly linked when compiling QE? In case, details on how to link it are present in the user_guide (Doc folder).
Cheers, Fabrizio ________________________________ From: users <[email protected]> on behalf of Jibiao Li <[email protected]> Sent: Wednesday, December 21, 2022 6:40 AM To: users <[email protected]> Subject: [QE-users] Run error of using M06 functional with libxc 6.0.0 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? Program NEB v.7.1 starts on 21Dec2022 at 13:36:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); "P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017); "P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020); URL http://www.quantum-espresso.org";, in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 52 processors MPI processes distributed on 1 nodes 168681 MiB available memory on the printing compute node when the environment starts Parsing file: hop.neb.inp Reading input from pw_1.in %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine set_dft_from_name (1): XC-000I-000I-000I-000I-000I-235L: unrecognized dft %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% BEGIN BEGIN_PATH_INPUT &PATH restart_mode = 'from_scratch', string_method = 'neb', nstep_path = 198, ds = 1.D0, opt_scheme = 'broyden', first_last_opt = .TRUE., num_of_images = 11, k_max = 0.7D0, k_min = 0.5D0, CI_scheme = 'auto', / END_PATH_INPUT BEGIN_ENGINE_INPUT &CONTROL prefix = 'hop', outdir = './', pseudo_dir = '/home/jibiaoli/pseudo/PAW', / &SYSTEM ibrav = 4, celldm(1) = 16.515834966, celldm(3) = 3.1, nat = 39, ntyp = 3, ecutwfc = 49 , ecutrho = 451 , input_dft = 'XC-000I-000I-000I-000I-000I-235L' , occupations = 'smearing' , degauss = 0.02D0 , smearing = 'methfessel-paxton' , vdw_corr = 'DFT-D3', / &ELECTRONS electron_maxstep = 299, mixing_beta = 0.2D0 , diagonalization = 'david' , / ATOMIC_SPECIES O 15.999 O.pbe-n-kjpaw_psl.1.0.0.UPF H 1.0079 H.pbe-kjpaw_psl.1.0.0.UPF Au 196.966 Au.pbe-n-kjpaw_psl.1.0.0.UPF BEGIN_POSITIONS FIRST_IMAGE ATOMIC_POSITIONS angstrom H 0.8392869510 5.8176180293 10.1127997969 H 0.8410254135 4.2764621573 10.1117522725 O 0.2455566799 5.0463423524 10.0700550380 Au -0.0128030666 -0.0001156461 7.3235708936 Au -2.9363433954 5.0450414184 7.3080302835 Au 5.8146017182 0.0045923969 7.3091971751 Au 2.9034504547 5.0448810469 7.3052673999 Au -1.4747889293 2.5162664762 7.3082492263 Au 4.3568852276 2.5224002657 7.3248194871 Au 1.4457670386 2.5182291315 7.3101848548 Au 2.8958943125 0.0067184887 7.3090658553 Au -0.0208677614 5.0455295247 7.2718789732 Au 0.0000000000 3.3639659130 4.7573662180 0 0 0 Au 5.8265598770 3.3639659130 4.7573662180 0 0 0 Au 1.4566399690 0.8409914780 4.7573662180 0 0 0 Au -1.4566399690 5.8869403480 4.7573662180 0 0 0 Au 7.2831998460 0.8409914780 4.7573662180 0 0 0 Au 4.3699199080 5.8869403480 4.7573662180 0 0 0 Au 4.3699199080 0.8409914780 4.7573662180 0 0 0 Au 1.4566399690 5.8869403480 4.7573662180 0 0 0 Au 2.9132799380 3.3639659130 4.7573662180 0 0 0 Au 2.9132799380 1.6819829570 2.3786831090 0 0 0 Au -0.0000000000 6.7279318270 2.3786831090 0 0 0 Au 1.4566399690 4.2049573920 2.3786831090 0 0 0 Au -1.4566399690 4.2049573920 2.3786831090 0 0 0 Au 4.3699199080 4.2049573920 2.3786831090 0 0 0 Au -0.0000000000 1.6819829570 2.3786831090 0 0 0 Au -2.9132799380 6.7279318270 2.3786831090 0 0 0 Au 5.8265598770 1.6819829570 2.3786831090 0 0 0 Au 2.9132799380 6.7279318270 2.3786831090 0 0 0 Au 0.0000000000 0.0000000000 0.0000000000 0 0 0 Au -2.9132799380 5.0459488700 0.0000000000 0 0 0 Au 5.8265598770 0.0000000000 0.0000000000 0 0 0 Au 2.9132799380 5.0459488700 0.0000000000 0 0 0 Au -1.4566399690 2.5229744350 0.0000000000 0 0 0 Au 4.3699199080 2.5229744350 0.0000000000 0 0 0 Au 1.4566399690 2.5229744350 0.0000000000 0 0 0 Au 2.9132799400 0.0000000000 -0.0000000030 0 0 0 Au -0.0000000000 5.0459488700 0.0000000000 0 0 0 LAST_IMAGE ATOMIC_POSITIONS angstrom H 3.7511151963 5.8194030783 10.1326930761 H 3.7531415794 4.2747323706 10.1316633179 O 3.1616092725 5.0462496153 10.0682204223 Au -0.0125623733 0.0051455197 7.3036500398 Au -2.9225001054 5.0447991094 7.3006723129 Au 5.8090512304 0.0054498418 7.3032282809 Au 2.8936389668 5.0455066850 7.2686224592 Au -1.4705053334 2.5225047285 7.3132531695 Au 4.3584659386 2.5177028398 7.3042943687 Au 1.4383384478 2.5174731987 7.3026622065 Au 2.8995047687 -0.0003137820 7.3121232294 Au -0.0215896401 5.0450042854 7.3022089931 Au 0.0000000000 3.3639659130 4.7573662180 0 0 0 Au 5.8265598770 3.3639659130 4.7573662180 0 0 0 Au 1.4566399690 0.8409914780 4.7573662180 0 0 0 Au -1.4566399690 5.8869403480 4.7573662180 0 0 0 Au 7.2831998460 0.8409914780 4.7573662180 0 0 0 Au 4.3699199080 5.8869403480 4.7573662180 0 0 0 Au 4.3699199080 0.8409914780 4.7573662180 0 0 0 Au 1.4566399690 5.8869403480 4.7573662180 0 0 0 Au 2.9132799380 3.3639659130 4.7573662180 0 0 0 Au 2.9132799380 1.6819829570 2.3786831090 0 0 0 Au 0.0000000000 6.7279318270 2.3786831090 0 0 0 Au 1.4566399690 4.2049573920 2.3786831090 0 0 0 Au -1.4566399690 4.2049573920 2.3786831090 0 0 0 Au 4.3699199080 4.2049573920 2.3786831090 0 0 0 Au -0.0000000000 1.6819829570 2.3786831090 0 0 0 Au -2.9132799380 6.7279318270 2.3786831090 0 0 0 Au 5.8265598770 1.6819829570 2.3786831090 0 0 0 Au 2.9132799380 6.7279318270 2.3786831090 0 0 0 Au 0.0000000000 0.0000000000 0.0000000000 0 0 0 Au -2.9132799380 5.0459488700 0.0000000000 0 0 0 Au 5.8265598770 0.0000000000 0.0000000000 0 0 0 Au 2.9132799380 5.0459488700 0.0000000000 0 0 0 Au -1.4566399690 2.5229744350 0.0000000000 0 0 0 Au 4.3699199080 2.5229744350 0.0000000000 0 0 0 Au 1.4566399690 2.5229744350 0.0000000000 0 0 0 Au 2.9132799400 0.0000000000 -0.0000000030 0 0 0 Au 0.0000000000 5.0459488700 0.0000000000 0 0 0 END_POSITIONS K_POINTS automatic 4 4 1 0 0 0 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<https://www.scopus.com/authid/detail.uri?authorId=54944118000> Web of Science Research ID: F-1905-2016<https://publons.com/researcher/2283103/jibiao-li/> <https://publons.com/researcher/2283103/jibiao-li/>
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