mirror of https://gitlab.com/QEF/q-e.git
93 lines
4.4 KiB
Plaintext
93 lines
4.4 KiB
Plaintext
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Program initstate v.6.0 (svn rev. 13286) starts on 8Feb2017 at 9:58:28
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 2 processors
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R & G space division: proc/nbgrp/npool/nimage = 2
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Reading data from directory:
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/home/pietro/espresso-svn/tempdir/Rh011.save
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Info: using nr1, nr2, nr3 values from input
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Info: using nr1, nr2, nr3 values from input
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = SLA PW PBE PBE ( 1 4 3 4 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file Rh.pbe-rrkjus_lb.UPF: wavefunction(s) 4D renormalized
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file Rhs.pbe-rrkjus_lb.UPF: wavefunction(s) 4D 5S renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 150 150 36 9855 9855 1208
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Max 153 153 39 9858 9858 1219
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Sum 303 303 75 19713 19713 2427
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negative rho (up, down): 1.424E-02 0.000E+00
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INITIAL STATE CONTRIBUTION TO
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CORE LEVEL SHIFT ON ATOMS:
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atom 1 type 1 shift = -12.607893 Ry, = -171.53911 eV
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atom 2 type 1 shift = -12.598917 Ry, = -171.41699 eV
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atom 3 type 1 shift = -12.580698 Ry, = -171.16911 eV
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atom 4 type 1 shift = -12.598917 Ry, = -171.41699 eV
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atom 5 type 1 shift = -12.607893 Ry, = -171.53911 eV
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The FERMI ENERGY contribution to shift
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atom 1 type 1 shift = 0.206911 Ry, = 2.81517 eV
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atom 2 type 1 shift = 0.206911 Ry, = 2.81517 eV
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atom 3 type 1 shift = 0.206911 Ry, = 2.81517 eV
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atom 4 type 1 shift = 0.206911 Ry, = 2.81517 eV
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atom 5 type 1 shift = 0.206911 Ry, = 2.81517 eV
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The NON LOCAL contribution to shift
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atom 1 type 1 shift = -0.694715 Ry, = -9.45208 eV
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atom 2 type 1 shift = -0.687112 Ry, = -9.34864 eV
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atom 3 type 1 shift = -0.685003 Ry, = -9.31994 eV
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atom 4 type 1 shift = -0.687112 Ry, = -9.34864 eV
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atom 5 type 1 shift = -0.694715 Ry, = -9.45208 eV
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The LOCAL contribution to shift
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atom 1 type 1 shift = -19.591300 Ry, = -266.55320 eV
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atom 2 type 1 shift = -32.374281 Ry, = -440.47449 eV
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atom 3 type 1 shift = -36.985337 Ry, = -503.21110 eV
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atom 4 type 1 shift = -32.373948 Ry, = -440.46996 eV
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atom 5 type 1 shift = -19.590306 Ry, = -266.53967 eV
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The IONIC contribution to shift
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atom 1 type 1 shift = 7.470715 Ry, = 101.64424 eV
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atom 2 type 1 shift = 20.255398 Ry, = 275.58871 eV
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atom 3 type 1 shift = 24.882731 Ry, = 338.54677 eV
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atom 4 type 1 shift = 20.255398 Ry, = 275.58871 eV
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atom 5 type 1 shift = 7.470715 Ry, = 101.64424 eV
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The CC contribution to shift
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atom 1 type 1 shift = -0.000000 Ry, = -0.00000 eV
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atom 2 type 1 shift = -0.000000 Ry, = -0.00000 eV
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atom 3 type 1 shift = -0.000000 Ry, = -0.00000 eV
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atom 4 type 1 shift = -0.000000 Ry, = -0.00000 eV
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atom 5 type 1 shift = -0.000000 Ry, = -0.00000 eV
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The Hubbard contribution to shift
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atom 1 type 1 shift = -0.000000 Ry, = -0.00000 eV
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atom 2 type 1 shift = -0.000000 Ry, = -0.00000 eV
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atom 3 type 1 shift = -0.000000 Ry, = -0.00000 eV
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atom 4 type 1 shift = -0.000000 Ry, = -0.00000 eV
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atom 5 type 1 shift = -0.000000 Ry, = -0.00000 eV
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initstate : 0.90s CPU 0.91s WALL
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This run was terminated on: 9:58:29 8Feb2017
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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