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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.
=------------------------------------------------------------------------------=
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