mirror of https://gitlab.com/QEF/q-e.git
104 lines
4.3 KiB
Plaintext
104 lines
4.3 KiB
Plaintext
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Program HP v.6.3 starts on 4Feb2019 at 15:27:48
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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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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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=--------------------------------------------------------------------------=
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Calculation of Hubbard parameters from DFPT; please cite this program as
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I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
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=--------------------------------------------------------------------------=
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Reading data from directory:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/Ni2MnGa.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBESOL ( 1 4 10 8 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 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3D renormalized
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file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
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file Ga.pbesol-dn-rrkjus_psl.0.2.UPF: wavefunction(s) 4S 3D 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 207 105 33 5652 2016 371
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Max 208 106 35 5656 2019 372
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Sum 1663 847 271 45239 16145 2975
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Generating pointlists ...
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new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 1
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new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 2
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new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 3
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Check: negative core charge= -0.000006
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--- in v_hubbard ---
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Hubbard energy 0.0000
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-------
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bravais-lattice index = 7
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lattice parameter (alat) = 7.8000 (a.u.)
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unit-cell volume = 335.5589 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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kinetic-energy cut-off = 50.00 (Ry)
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charge density cut-off = 400.00 (Ry)
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conv. thresh. for NSCF = 1.0E-11
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conv. thresh. for chi = 1.0E-05
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Input Hubbard parameters (in eV):
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U ( 1) = 1.00000E-08
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U ( 2) = 1.00000E-08
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celldm(1) = 7.80000 celldm(2) = 0.00000 celldm(3) = 1.41421
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celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.5000 -0.5000 0.7071 )
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a(2) = ( 0.5000 0.5000 0.7071 )
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a(3) = ( -0.5000 -0.5000 0.7071 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 -1.0000 0.0000 )
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b(2) = ( 0.0000 1.0000 0.7071 )
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b(3) = ( -1.0000 0.0000 0.7071 )
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Atoms inside the unit cell (Cartesian axes):
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site n. atom mass positions (alat units)
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1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Ni 58.6930 tau( 2) = ( 0.50000 0.00000 1.06066 )
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3 Ni 58.6930 tau( 3) = ( 0.00000 -0.50000 1.06066 )
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4 Ga 69.7230 tau( 4) = ( 0.00000 0.00000 0.70711 )
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List of 2 atoms which will be perturbed (one at a time):
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1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Ni 58.6930 tau( 2) = ( 0.50000 0.00000 1.06066 )
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Post-processing calculation of Hubbard parameters ...
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HP : 1.81s CPU 1.90s WALL
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This run was terminated on: 15:27:50 4Feb2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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