Program initstate v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:58:28 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); 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 2 processors R & G space division: proc/nbgrp/npool/nimage = 2 Reading data from directory: /home/pietro/espresso-svn/tempdir/Rh011.save Info: using nr1, nr2, nr3 values from input Info: using nr1, nr2, nr3 values from input IMPORTANT: XC functional enforced from input : Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0) Any further DFT definition will be discarded Please, verify this is what you really want file Rh.pbe-rrkjus_lb.UPF: wavefunction(s) 4D renormalized file Rhs.pbe-rrkjus_lb.UPF: wavefunction(s) 4D 5S renormalized Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 150 150 36 9855 9855 1208 Max 153 153 39 9858 9858 1219 Sum 303 303 75 19713 19713 2427 negative rho (up, down): 1.424E-02 0.000E+00 INITIAL STATE CONTRIBUTION TO CORE LEVEL SHIFT ON ATOMS: atom 1 type 1 shift = -12.607893 Ry, = -171.53911 eV atom 2 type 1 shift = -12.598917 Ry, = -171.41699 eV atom 3 type 1 shift = -12.580698 Ry, = -171.16911 eV atom 4 type 1 shift = -12.598917 Ry, = -171.41699 eV atom 5 type 1 shift = -12.607893 Ry, = -171.53911 eV The FERMI ENERGY contribution to shift atom 1 type 1 shift = 0.206911 Ry, = 2.81517 eV atom 2 type 1 shift = 0.206911 Ry, = 2.81517 eV atom 3 type 1 shift = 0.206911 Ry, = 2.81517 eV atom 4 type 1 shift = 0.206911 Ry, = 2.81517 eV atom 5 type 1 shift = 0.206911 Ry, = 2.81517 eV The NON LOCAL contribution to shift atom 1 type 1 shift = -0.694715 Ry, = -9.45208 eV atom 2 type 1 shift = -0.687112 Ry, = -9.34864 eV atom 3 type 1 shift = -0.685003 Ry, = -9.31994 eV atom 4 type 1 shift = -0.687112 Ry, = -9.34864 eV atom 5 type 1 shift = -0.694715 Ry, = -9.45208 eV The LOCAL contribution to shift atom 1 type 1 shift = -19.591300 Ry, = -266.55320 eV atom 2 type 1 shift = -32.374281 Ry, = -440.47449 eV atom 3 type 1 shift = -36.985337 Ry, = -503.21110 eV atom 4 type 1 shift = -32.373948 Ry, = -440.46996 eV atom 5 type 1 shift = -19.590306 Ry, = -266.53967 eV The IONIC contribution to shift atom 1 type 1 shift = 7.470715 Ry, = 101.64424 eV atom 2 type 1 shift = 20.255398 Ry, = 275.58871 eV atom 3 type 1 shift = 24.882731 Ry, = 338.54677 eV atom 4 type 1 shift = 20.255398 Ry, = 275.58871 eV atom 5 type 1 shift = 7.470715 Ry, = 101.64424 eV The CC contribution to shift atom 1 type 1 shift = -0.000000 Ry, = -0.00000 eV atom 2 type 1 shift = -0.000000 Ry, = -0.00000 eV atom 3 type 1 shift = -0.000000 Ry, = -0.00000 eV atom 4 type 1 shift = -0.000000 Ry, = -0.00000 eV atom 5 type 1 shift = -0.000000 Ry, = -0.00000 eV The Hubbard contribution to shift atom 1 type 1 shift = -0.000000 Ry, = -0.00000 eV atom 2 type 1 shift = -0.000000 Ry, = -0.00000 eV atom 3 type 1 shift = -0.000000 Ry, = -0.00000 eV atom 4 type 1 shift = -0.000000 Ry, = -0.00000 eV atom 5 type 1 shift = -0.000000 Ry, = -0.00000 eV initstate : 0.90s CPU 0.91s WALL This run was terminated on: 9:58:29 8Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=