Dear user, I compiled libxc 4.3.4 with q.e. 6.5 (develloper version) for metagga (scan) purpose. It works nice with ONCPP pseudopotentiel. Please see if you don't have compilation issues. Best wishes !
K-- Am So., 21. Juni 2020 um 04:48 Uhr schrieb Jibiao Li <[email protected]>: > Dear All, > > I am performing NEB calculations with NCPP+SCAN. I have installed libxc > v.5.0 on my computer and specified the library path in the .bashrc file > (export LD_LIBRARY_PATH=/home/yons/codes/libxc-5.0.0/lib:$LD_LIBRARY_PATH > ). However, the neb calculations still complain about libxc with the error > below: > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 26 > from SCAN meta-GGA : error # 1 > > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > task # 45 > from SCAN meta-GGA : error # 1 > need LibXC v.3.0.1 or later > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > Please help me resolve this error. Thank you so much! > > 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 = 9, > k_max = 0.6D0, > k_min = 0.6D0, > CI_scheme = 'auto', > / > END_PATH_INPUT > BEGIN_ENGINE_INPUT > &CONTROL > prefix = 'hdw', > outdir = './', > pseudo_dir = '/home/yons/pseudo/HGH', > / > &SYSTEM > ibrav = 8, > celldm(1) = 15.596671813, > celldm(2) = 1.154699881261, > celldm(3) = 2.876257, > nat = 51, > ntyp = 3, > ecutwfc = 49 , > ecutrho = 411 , > occupations = 'smearing' , > degauss = 0.05D0 , > smearing = 'methfessel-paxton' , > vdw_corr = 'DFT-D', > input_dft = 'scan', > / > &ELECTRONS > electron_maxstep = 199, > mixing_beta = 0.2D0 , > diagonalization = 'david' , > / > ATOMIC_SPECIES > O 15.999 O.pbe-hgh.UPF > H 1.0079 H.pbe-hgh.UPF > Pd 106.40 Pd.pbe-sp-hgh.UPF > BEGIN_POSITIONS > FIRST_IMAGE > ATOMIC_POSITIONS angstrom > ... > > INTERMEDIATE_IMAGE > ATOMIC_POSITIONS angstrom > ... > LAST_IMAGE > ATOMIC_POSITIONS angstrom > ... > END_POSITIONS > K_POINTS automatic > 2 2 1 0 0 0 > END_ENGINE_INPUT > END > > > ------------------------------ > *Dr. Jibiao Li, * > *Department of Material Science and Engineering* > *Yangtze Normal University* > *Juxian Dadao 16#, Fuling, Chongqing, China* > *Email: [email protected] <[email protected]>, [email protected] > <[email protected]>, [email protected] <[email protected]>* > *Homepage: https://www.researchgate.net/profile/Jibiao_Li > <https://www.researchgate.net/profile/Jibiao_Li>* > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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