Dear Sohail Ahmad The error message is quite clear: epsilon.x works only with norm-conserving pseudopotentials (NCPP), while you are using Vanderbilt's ultrasoft pseudopotentials (USPP). HTH Giuseppe
Giuseppe Mattioli ISM-CNR Italy Quoting Sohail Ahmad <sohailphys...@yahoo.co.in>: > Dear QE users, > > I wish to calculate dielectric constants and some other related properties. > I am getting following errors. My input file (scf and eps) are attached. > I am using QE-5.0.1 > ------------------------------------------------------------------------------------------------ > Fermi energy [eV] is: 12.49326 > The system is a metal... > > Performing eps calculation... > > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > Error in routine grid_build (1): > USPP are not implemented > > %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% > > &inputpp > prefix = 'ScN', > outdir = './OUT', > calculation = 'eps', > / > &ENERGY_GRID > smeartype = 'gaussian', > intersmear = 0.1, > wmin = 0.00 > wmax = 10.00 > nw = 5000 > / > -------------------------------- > &control > calculation = 'scf', > restart_mode = 'from_scratch', > prefix = 'ScN', > pseudo_dir = '/home/sohail/Espresso/espresso-5.0.1/pseudo', > outdir = './OUT', > / > &system > ibrav = 2, a = 4.501, > nat = 2, ntyp = 2, > ecutwfc = 250, > ecutrho = 1000, > nbnd = 20, > occupations = 'smearing', smearing = 'gaussian', degauss = 0.001, > nspin = 2, > starting_magnetization(1) = 0.1d0, > / > &electrons > mixing_beta = 0.3, > conv_thr = 1.0d-9, > / > ATOMIC_SPECIES > Sc 44.956 Sc.pw91-nsp-van.UPF > N 14.007 N.pw91-van_ak.UPF > ATOMIC_POSITIONS {angstrom} > Sc 0.000000 0.000000 0.000000 > N 2.250500 2.250500 2.250500 > K_POINTS AUTOMATIC > 12 12 12 1 1 1 > > --------------------------------------------------------------------- > SOHAIL AHMAD > KING KHALID UNIVERSITY > SAUDI ARABIA > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum -- ******************************************************** - Article premier - Les hommes naissent et demeurent libres et ègaux en droits. Les distinctions sociales ne peuvent être fondèes que sur l'utilitè commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libertè, la propriètè, la sùretè et la rèsistance à l'oppression. ******************************************************** Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail: <giuseppe.matti...@ism.cnr.it> _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum