mirror of https://gitlab.com/QEF/q-e.git
2055 lines
78 KiB
Plaintext
2055 lines
78 KiB
Plaintext
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Program HP v.6.3 starts on 6Sep2018 at 15:57:29
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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_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/Ni.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 Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 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 72 36 11 1156 410 76
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Max 73 37 12 1158 412 77
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Sum 583 295 91 9257 3287 609
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Generating pointlists ...
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new r_m : 0.2917 (alat units) 1.8901 (a.u.) for type 1
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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 = 2
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lattice parameter (alat) = 6.4800 (a.u.)
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unit-cell volume = 68.0244 (a.u.)^3
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number of atoms/cell = 1
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number of atomic types = 1
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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-08
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Input Hubbard parameters (in eV):
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U ( 1) = 1.00000E-08
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celldm(1) = 6.48000 celldm(2) = 0.00000 celldm(3) = 0.00000
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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 0.0000 0.5000 )
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a(2) = ( 0.0000 0.5000 0.5000 )
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a(3) = ( -0.5000 0.5000 0.0000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.0000 -1.0000 1.0000 )
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b(2) = ( 1.0000 1.0000 1.0000 )
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b(3) = ( -1.0000 1.0000 -1.0000 )
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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 Ni 58.6930 tau( 1) = ( 0.00000 0.00000 0.00000 )
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Atom which will be perturbed:
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1 Ni 58.6930 tau( 1) = ( 0.00000 0.00000 0.00000 )
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=====================================================================
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PERTURBED ATOM # 1
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site n. atom mass positions (alat units)
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1 Ni 58.6930 tau( 1) = ( 0.00000 0.00000 0.00000 )
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=====================================================================
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The perturbed atom has a type which is unique!
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The grid of q-points ( 2, 2, 2) ( 3 q-points ) :
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N xq(1) xq(2) xq(3) wq
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1 0.000000000 0.000000000 0.000000000 0.125000000
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2 0.500000000 -0.500000000 0.500000000 0.500000000
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3 0.000000000 -1.000000000 0.000000000 0.375000000
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=-------------------------------------------------------------=
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Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 )
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=-------------------------------------------------------------=
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WRITING LINEAR-RESPONSE SUMMARY:
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Number of symmetries in the small group of q, nsymq = 48
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+ the symmetry q -> -q+G
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Symmetry matrices (and vectors of fractional translations if f/=0):
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 2) = ( 0 1 -1 )
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( 1 0 -1 )
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( 0 0 -1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( -1 0 1 )
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( -1 1 0 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 0 -1 1 )
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( 0 -1 0 )
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( 1 -1 0 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( -1 0 1 )
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( 0 -1 1 )
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( 0 0 1 )
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cart. s( 6) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 7 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 7) = ( 0 1 0 )
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( 0 1 -1 )
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( -1 1 0 )
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cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 8 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 8) = ( 1 0 -1 )
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( 1 0 0 )
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( 1 -1 0 )
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cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 180 deg rotation - cart. axis [1,0,1]
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cryst. s( 9) = ( -1 0 0 )
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( 0 0 -1 )
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( 0 -1 0 )
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cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 10 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(10) = ( 1 0 0 )
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( 1 -1 0 )
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( 1 0 -1 )
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cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 11 90 deg rotation - cart. axis [0,1,0]
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cryst. s(11) = ( 0 1 -1 )
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( -1 1 0 )
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( 0 1 0 )
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cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 12 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(12) = ( 0 -1 1 )
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( 0 0 1 )
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( -1 0 1 )
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cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 13 180 deg rotation - cart. axis [0,1,1]
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cryst. s(13) = ( -1 1 0 )
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( 0 1 0 )
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( 0 1 -1 )
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cart. s(13) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 14 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(14) = ( 0 0 -1 )
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( 0 -1 0 )
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( -1 0 0 )
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cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 15 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(15) = ( 0 0 1 )
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( -1 0 1 )
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( 0 -1 1 )
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cart. s(15) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 16 90 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( 1 -1 0 )
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( 1 0 -1 )
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( 1 0 0 )
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cart. s(16) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s(17) = ( -1 0 1 )
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( -1 1 0 )
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( -1 0 0 )
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cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 18 120 deg rotation - cart. axis [-1,1,1]
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cryst. s(18) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 19 120 deg rotation - cart. axis [1,1,-1]
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cryst. s(19) = ( 1 0 -1 )
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( 0 0 -1 )
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( 0 1 -1 )
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cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 20 120 deg rotation - cart. axis [1,-1,1]
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cryst. s(20) = ( 0 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 21 120 deg rotation - cart. axis [1,1,1]
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cryst. s(21) = ( 0 0 -1 )
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( 0 1 -1 )
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( 1 0 -1 )
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cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 22 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(22) = ( -1 1 0 )
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( -1 0 0 )
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( -1 0 1 )
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cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 23 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(23) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 24 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(24) = ( 1 -1 0 )
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( 0 -1 1 )
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( 0 -1 0 )
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cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 25 inversion
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cryst. s(25) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(25) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(26) = ( 0 -1 1 )
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( -1 0 1 )
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( 0 0 1 )
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cart. s(26) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(27) = ( 1 0 0 )
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( 1 0 -1 )
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( 1 -1 0 )
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cart. s(27) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(28) = ( 0 1 -1 )
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( 0 1 0 )
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( -1 1 0 )
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cart. s(28) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(29) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(30) = ( 1 0 -1 )
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( 0 1 -1 )
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( 0 0 -1 )
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cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(31) = ( 0 -1 0 )
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( 0 -1 1 )
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( 1 -1 0 )
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cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(32) = ( -1 0 1 )
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( -1 0 0 )
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( -1 1 0 )
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cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
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cryst. s(33) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(34) = ( -1 0 0 )
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( -1 1 0 )
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( -1 0 1 )
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cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
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cryst. s(35) = ( 0 -1 1 )
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( 1 -1 0 )
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( 0 -1 0 )
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cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(36) = ( 0 1 -1 )
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( 0 0 -1 )
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( 1 0 -1 )
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cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
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cryst. s(37) = ( 1 -1 0 )
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( 0 -1 0 )
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( 0 -1 1 )
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cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(38) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 )
|
|
( 1 -1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 )
|
|
( 0 0 1 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 )
|
|
( -1 1 0 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 )
|
|
( 0 -1 1 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 )
|
|
( 1 0 0 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 )
|
|
( -1 0 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 )
|
|
( 0 1 -1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
This transformation sends q -> -q+G
|
|
|
|
isym = 49 identity
|
|
|
|
cryst. s(49) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(49) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 425.4517 ( 1156 G-vectors) FFT grid: ( 30, 30, 30)
|
|
G cutoff = 212.7259 ( 412 G-vectors) smooth grid: ( 24, 24, 24)
|
|
|
|
Number of k (and k+q if q/=0) points = 6 mv smearing, width (Ry) = 0.0200
|
|
|
|
cart. coord. (in units 2pi/alat)
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000
|
|
k ( 3) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k ( 4) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 5) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000
|
|
k ( 6) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
|
|
cryst. coord.
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
|
|
k ( 3) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
|
|
k ( 4) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
|
|
k ( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
|
|
|
|
Atomic wfc used for the DFT+U projector are orthogonalized
|
|
|
|
Total time spent up to now is:
|
|
HP : 0.44s CPU 0.44s WALL
|
|
|
|
=--------------------------------------------=
|
|
START SOLVING THE LINEAR SYSTEM
|
|
=--------------------------------------------=
|
|
|
|
atom # 1 q point # 1 iter # 1
|
|
Fermi energy shift (Ry) = 0.1000E+01 0.1381E-12
|
|
chi: 1 -0.0343627889
|
|
Average number of iter. to solve lin. system: 13.8
|
|
Total CPU time : 0.6 s
|
|
|
|
atom # 1 q point # 1 iter # 2
|
|
Fermi energy shift (Ry) = 0.8368E+00 0.4122E-12
|
|
chi: 1 -0.0259498326 residue: 0.0084129563
|
|
Average number of iter. to solve lin. system: 5.2
|
|
Total CPU time : 0.7 s
|
|
|
|
atom # 1 q point # 1 iter # 3
|
|
Fermi energy shift (Ry) = 0.8138E+00 0.4690E-12
|
|
chi: 1 -0.0247918961 residue: 0.0011579365
|
|
Average number of iter. to solve lin. system: 5.8
|
|
Total CPU time : 0.8 s
|
|
|
|
atom # 1 q point # 1 iter # 4
|
|
Fermi energy shift (Ry) = 0.8105E+00 0.4857E-12
|
|
chi: 1 -0.0246664310 residue: 0.0001254651
|
|
Average number of iter. to solve lin. system: 6.0
|
|
Total CPU time : 1.0 s
|
|
|
|
atom # 1 q point # 1 iter # 5
|
|
Fermi energy shift (Ry) = 0.8105E+00 0.4864E-12
|
|
chi: 1 -0.0246657802 residue: 0.0000006508
|
|
Average number of iter. to solve lin. system: 5.8
|
|
Total CPU time : 1.1 s
|
|
|
|
atom # 1 q point # 1 iter # 6
|
|
Fermi energy shift (Ry) = 0.8107E+00 0.4867E-12
|
|
chi: 1 -0.0246684357 residue: 0.0000026555
|
|
Average number of iter. to solve lin. system: 6.3
|
|
Total CPU time : 1.2 s
|
|
|
|
atom # 1 q point # 1 iter # 7
|
|
Fermi energy shift (Ry) = 0.8107E+00 0.4868E-12
|
|
chi: 1 -0.0246685556 residue: 0.0000001199
|
|
Average number of iter. to solve lin. system: 6.2
|
|
Total CPU time : 1.4 s
|
|
|
|
atom # 1 q point # 1 iter # 8
|
|
Fermi energy shift (Ry) = 0.8107E+00 0.4867E-12
|
|
chi: 1 -0.0246686128 residue: 0.0000000572
|
|
Average number of iter. to solve lin. system: 6.0
|
|
Total CPU time : 1.5 s
|
|
|
|
atom # 1 q point # 1 iter # 9
|
|
Fermi energy shift (Ry) = 0.8107E+00 0.4868E-12
|
|
chi: 1 -0.0246686082 residue: 0.0000000047
|
|
Average number of iter. to solve lin. system: 5.8
|
|
Total CPU time : 1.6 s
|
|
|
|
=--------------------------------------------=
|
|
CONVERGENCE HAS BEEN REACHED
|
|
=--------------------------------------------=
|
|
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Calculation for q # 2 = ( 0.5000000 -0.5000000 0.5000000 )
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Performing NSCF calculation at all points k and k+q...
|
|
|
|
Subspace diagonalization in iterative solution of the eigenvalue problem:
|
|
a serial algorithm will be used
|
|
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 72 36 13 1156 410 92
|
|
Max 73 37 14 1158 412 95
|
|
Sum 583 295 109 9257 3287 749
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.4800 a.u.
|
|
unit-cell volume = 68.0244 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 50.0000 Ry
|
|
charge density cutoff = 400.0000 Ry
|
|
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
|
|
|
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: d3d36c0e5f066765d78aba9293461953
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1195 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69300 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.500
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Ni 2 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 8 mv smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k( 6) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.3750000
|
|
k( 8) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 9257 G-vectors FFT dimensions: ( 30, 30, 30)
|
|
|
|
Smooth grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 5.63 MB
|
|
|
|
Estimated total dynamical RAM > 45.02 MB
|
|
Generating pointlists ...
|
|
|
|
The potential is recalculated from file :
|
|
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/Ni.save/charge-density
|
|
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87637 3.59014 8.46652
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.066 0.934
|
|
0.176 0.515 0.309 0.000 0.000
|
|
0.302 0.082 0.616 0.000 0.000
|
|
0.000 0.000 0.000 0.934 0.066
|
|
0.522 0.403 0.075 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.056 0.944
|
|
0.135 0.293 0.573 0.000 0.000
|
|
0.264 0.314 0.422 0.000 0.000
|
|
0.000 0.000 0.000 0.944 0.056
|
|
0.601 0.393 0.005 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286229
|
|
N of occupied +U levels = 8.466518
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are orthogonalized
|
|
Starting wfcs are 9 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-11, avg # of iterations = 12.2
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1012 11.7389 11.7389 11.7389 13.0791 13.0791 43.8507 43.8507
|
|
43.8507
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
9.1851 11.7811 11.7811 13.7926 13.7926 14.2628 20.7305 38.0184
|
|
40.7416
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
9.1851 11.7811 11.7811 13.7926 13.7926 14.2628 20.7305 38.0184
|
|
40.7416
|
|
|
|
k = 1.0000-1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1012 11.7389 11.7389 11.7389 13.0791 13.0791 43.8507 43.8507
|
|
43.8507
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
9.3943 9.7846 13.8692 13.9237 13.9237 17.1346 24.4927 30.2902
|
|
30.2902
|
|
|
|
k = 0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
9.1851 11.7811 11.7811 13.7926 13.7926 14.2628 20.7305 38.0184
|
|
40.7416
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
9.1851 11.7811 11.7811 13.7926 13.7926 14.2628 20.7305 38.0184
|
|
40.7416
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
9.3943 9.7846 13.8692 13.9237 13.9237 17.1346 24.4927 30.2902
|
|
30.2902
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1957 13.0847 13.0847 13.0847 14.2863 14.2863 43.9566 43.9566
|
|
43.9566
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
10.0200 12.9723 12.9723 14.3236 15.2062 15.2062 21.5711 37.9605
|
|
41.0243
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
10.0200 12.9723 12.9723 14.3236 15.2062 15.2062 21.5711 37.9605
|
|
41.0243
|
|
|
|
k = 1.0000-1.0000 1.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1957 13.0847 13.0847 13.0847 14.2863 14.2863 43.9566 43.9566
|
|
43.9566
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
10.1427 10.9066 15.1306 15.4609 15.4609 17.2391 25.1107 30.4511
|
|
30.4511
|
|
|
|
k = 0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
10.0200 12.9723 12.9723 14.3236 15.2062 15.2062 21.5711 37.9605
|
|
41.0243
|
|
|
|
k = 0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
10.0200 12.9723 12.9723 14.3236 15.2062 15.2062 21.5711 37.9605
|
|
41.0243
|
|
|
|
k = 1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
10.1427 10.9066 15.1306 15.4609 15.4609 17.2391 25.1107 30.4511
|
|
30.4511
|
|
|
|
the Fermi energy is 15.2595 ev
|
|
|
|
Writing output data file Ni.save/
|
|
Done!
|
|
|
|
WRITING LINEAR-RESPONSE SUMMARY:
|
|
|
|
|
|
Number of symmetries in the small group of q, nsymq = 12
|
|
+ the symmetry q -> -q+G
|
|
|
|
Symmetry matrices (and vectors of fractional translations if f/=0):
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 2) = ( 0 -1 0 )
|
|
( -1 0 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 3) = ( 1 0 0 )
|
|
( 1 -1 0 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 4 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s( 4) = ( -1 1 0 )
|
|
( 0 1 0 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 5 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s( 5) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 6 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s( 6) = ( -1 1 0 )
|
|
( -1 0 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 6) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 7 inversion
|
|
|
|
cryst. s( 7) = ( -1 0 0 )
|
|
( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 8) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 9 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 9) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 10 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(10) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(10) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 11 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(11) = ( 0 1 0 )
|
|
( -1 1 0 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(11) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 12 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(12) = ( 1 -1 0 )
|
|
( 1 0 0 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
This transformation sends q -> -q+G
|
|
|
|
isym = 13 identity
|
|
|
|
cryst. s(13) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 425.4517 ( 1157 G-vectors) FFT grid: ( 30, 30, 30)
|
|
G cutoff = 212.7259 ( 412 G-vectors) smooth grid: ( 24, 24, 24)
|
|
|
|
Number of k (and k+q if q/=0) points = 16 mv smearing, width (Ry) = 0.0200
|
|
|
|
cart. coord. (in units 2pi/alat)
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 2) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k ( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k ( 4) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k ( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k ( 6) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k ( 7) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.3750000
|
|
k ( 8) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k ( 9) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 10) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.0000000
|
|
k ( 11) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k ( 12) = ( 1.0000000 -1.0000000 1.0000000), wk = 0.0000000
|
|
k ( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.3750000
|
|
k ( 14) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k ( 15) = ( 0.5000000 0.5000000 -0.5000000), wk = 0.3750000
|
|
k ( 16) = ( 1.0000000 0.0000000 0.0000000), wk = 0.0000000
|
|
|
|
cryst. coord.
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
|
|
k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
|
|
k ( 4) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
|
|
k ( 6) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 7) = ( -0.5000000 0.0000000 0.0000000), wk = 0.3750000
|
|
k ( 8) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
|
|
k ( 9) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 10) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
|
|
k ( 11) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
|
|
k ( 12) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.3750000
|
|
k ( 14) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.3750000
|
|
k ( 16) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0000000
|
|
|
|
Atomic wfc used for the DFT+U projector are orthogonalized
|
|
|
|
Total time spent up to now is:
|
|
HP : 1.87s CPU 1.90s WALL
|
|
|
|
=--------------------------------------------=
|
|
START SOLVING THE LINEAR SYSTEM
|
|
=--------------------------------------------=
|
|
|
|
atom # 1 q point # 2 iter # 1
|
|
chi: 1 -2.4563177376
|
|
Average number of iter. to solve lin. system: 14.9
|
|
Total CPU time : 2.0 s
|
|
|
|
atom # 1 q point # 2 iter # 2
|
|
chi: 1 33.1177217040 residue: 35.5740394416
|
|
Average number of iter. to solve lin. system: 7.1
|
|
Total CPU time : 2.1 s
|
|
|
|
atom # 1 q point # 2 iter # 3
|
|
chi: 1 -0.0806187081 residue: 33.1983404120
|
|
Average number of iter. to solve lin. system: 6.8
|
|
Total CPU time : 2.2 s
|
|
|
|
atom # 1 q point # 2 iter # 4
|
|
chi: 1 -0.1761526101 residue: 0.0955339020
|
|
Average number of iter. to solve lin. system: 6.1
|
|
Total CPU time : 2.3 s
|
|
|
|
atom # 1 q point # 2 iter # 5
|
|
chi: 1 -0.2012499173 residue: 0.0250973072
|
|
Average number of iter. to solve lin. system: 6.5
|
|
Total CPU time : 2.4 s
|
|
|
|
atom # 1 q point # 2 iter # 6
|
|
chi: 1 -0.1677074593 residue: 0.0335424580
|
|
Average number of iter. to solve lin. system: 5.8
|
|
Total CPU time : 2.5 s
|
|
|
|
atom # 1 q point # 2 iter # 7
|
|
chi: 1 -0.1628287639 residue: 0.0048786954
|
|
Average number of iter. to solve lin. system: 6.2
|
|
Total CPU time : 2.6 s
|
|
|
|
atom # 1 q point # 2 iter # 8
|
|
chi: 1 -0.1624243532 residue: 0.0004044107
|
|
Average number of iter. to solve lin. system: 6.9
|
|
Total CPU time : 2.6 s
|
|
|
|
atom # 1 q point # 2 iter # 9
|
|
chi: 1 -0.1618080448 residue: 0.0006163084
|
|
Average number of iter. to solve lin. system: 7.1
|
|
Total CPU time : 2.7 s
|
|
|
|
atom # 1 q point # 2 iter # 10
|
|
chi: 1 -0.1618426104 residue: 0.0000345656
|
|
Average number of iter. to solve lin. system: 7.2
|
|
Total CPU time : 2.8 s
|
|
|
|
atom # 1 q point # 2 iter # 11
|
|
chi: 1 -0.1618762434 residue: 0.0000336331
|
|
Average number of iter. to solve lin. system: 7.8
|
|
Total CPU time : 2.9 s
|
|
|
|
atom # 1 q point # 2 iter # 12
|
|
chi: 1 -0.1618324377 residue: 0.0000438058
|
|
Average number of iter. to solve lin. system: 6.8
|
|
Total CPU time : 2.9 s
|
|
|
|
atom # 1 q point # 2 iter # 13
|
|
chi: 1 -0.1618439938 residue: 0.0000115561
|
|
Average number of iter. to solve lin. system: 7.2
|
|
Total CPU time : 3.0 s
|
|
|
|
atom # 1 q point # 2 iter # 14
|
|
chi: 1 -0.1618457944 residue: 0.0000018006
|
|
Average number of iter. to solve lin. system: 7.1
|
|
Total CPU time : 3.1 s
|
|
|
|
atom # 1 q point # 2 iter # 15
|
|
chi: 1 -0.1618466888 residue: 0.0000008944
|
|
Average number of iter. to solve lin. system: 7.1
|
|
Total CPU time : 3.1 s
|
|
|
|
atom # 1 q point # 2 iter # 16
|
|
chi: 1 -0.1618440997 residue: 0.0000025891
|
|
Average number of iter. to solve lin. system: 7.0
|
|
Total CPU time : 3.2 s
|
|
|
|
atom # 1 q point # 2 iter # 17
|
|
chi: 1 -0.1618435691 residue: 0.0000005306
|
|
Average number of iter. to solve lin. system: 6.8
|
|
Total CPU time : 3.3 s
|
|
|
|
atom # 1 q point # 2 iter # 18
|
|
chi: 1 -0.1618431286 residue: 0.0000004406
|
|
Average number of iter. to solve lin. system: 7.9
|
|
Total CPU time : 3.4 s
|
|
|
|
atom # 1 q point # 2 iter # 19
|
|
chi: 1 -0.1618434444 residue: 0.0000003158
|
|
Average number of iter. to solve lin. system: 6.8
|
|
Total CPU time : 3.4 s
|
|
|
|
atom # 1 q point # 2 iter # 20
|
|
chi: 1 -0.1618433295 residue: 0.0000001148
|
|
Average number of iter. to solve lin. system: 7.8
|
|
Total CPU time : 3.5 s
|
|
|
|
atom # 1 q point # 2 iter # 21
|
|
chi: 1 -0.1618433839 residue: 0.0000000544
|
|
Average number of iter. to solve lin. system: 6.9
|
|
Total CPU time : 3.6 s
|
|
|
|
atom # 1 q point # 2 iter # 22
|
|
chi: 1 -0.1618433639 residue: 0.0000000200
|
|
Average number of iter. to solve lin. system: 8.2
|
|
Total CPU time : 3.7 s
|
|
|
|
atom # 1 q point # 2 iter # 23
|
|
chi: 1 -0.1618433714 residue: 0.0000000074
|
|
Average number of iter. to solve lin. system: 7.1
|
|
Total CPU time : 3.8 s
|
|
|
|
=--------------------------------------------=
|
|
CONVERGENCE HAS BEEN REACHED
|
|
=--------------------------------------------=
|
|
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Calculation for q # 3 = ( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Performing NSCF calculation at all points k and k+q...
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 72 36 15 1155 410 108
|
|
Max 73 37 16 1158 412 110
|
|
Sum 583 295 121 9257 3287 869
|
|
|
|
|
|
|
|
bravais-lattice index = 2
|
|
lattice parameter (alat) = 6.4800 a.u.
|
|
unit-cell volume = 68.0244 (a.u.)^3
|
|
number of atoms/cell = 1
|
|
number of atomic types = 1
|
|
number of electrons = 10.00
|
|
number of Kohn-Sham states= 9
|
|
kinetic-energy cutoff = 50.0000 Ry
|
|
charge density cutoff = 400.0000 Ry
|
|
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
|
|
|
celldm(1)= 6.480000 celldm(2)= 0.000000 celldm(3)= 0.000000
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( -0.500000 0.000000 0.500000 )
|
|
a(2) = ( 0.000000 0.500000 0.500000 )
|
|
a(3) = ( -0.500000 0.500000 0.000000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( -1.000000 -1.000000 1.000000 )
|
|
b(2) = ( 1.000000 1.000000 1.000000 )
|
|
b(3) = ( -1.000000 1.000000 -1.000000 )
|
|
|
|
|
|
PseudoPot. # 1 for Ni read from file:
|
|
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: d3d36c0e5f066765d78aba9293461953
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1195 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Ni 10.00 58.69300 Ni( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Ni 0.500
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Ni 2 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
48 Sym. Ops., with inversion, found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Ni tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
|
|
number of k points= 8 mv smearing, width (Ry)= 0.0200
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000
|
|
k( 4) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000
|
|
k( 7) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k( 8) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
|
|
Dense grid: 9257 G-vectors FFT dimensions: ( 30, 30, 30)
|
|
|
|
Smooth grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Estimated max dynamical RAM per process > 5.64 MB
|
|
|
|
Estimated total dynamical RAM > 45.12 MB
|
|
Generating pointlists ...
|
|
|
|
The potential is recalculated from file :
|
|
/scratch/timrov/WORK_Hubbard/Z_git/work2_QE_fork/q-e/tempdir/HP/Ni.save/charge-density
|
|
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.87637 3.59014 8.46652
|
|
spin 1
|
|
eigenvalues:
|
|
0.969 0.969 0.969 0.985 0.985
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.066 0.934
|
|
0.176 0.515 0.309 0.000 0.000
|
|
0.302 0.082 0.616 0.000 0.000
|
|
0.000 0.000 0.000 0.934 0.066
|
|
0.522 0.403 0.075 0.000 0.000
|
|
occupations:
|
|
0.985 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.969 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.969 0.000 0.000
|
|
0.000 0.000 0.000 0.985 -0.000
|
|
0.000 0.000 0.000 -0.000 0.969
|
|
spin 2
|
|
eigenvalues:
|
|
0.633 0.633 0.633 0.846 0.846
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.056 0.944
|
|
0.135 0.293 0.573 0.000 0.000
|
|
0.264 0.314 0.422 0.000 0.000
|
|
0.000 0.000 0.000 0.944 0.056
|
|
0.601 0.393 0.005 0.000 0.000
|
|
occupations:
|
|
0.846 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.633 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.633 0.000 0.000
|
|
0.000 0.000 0.000 0.846 -0.000
|
|
0.000 0.000 0.000 -0.000 0.633
|
|
atomic mag. moment = 1.286229
|
|
N of occupied +U levels = 8.466518
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are orthogonalized
|
|
Starting wfcs are 9 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-11, avg # of iterations = 11.8
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1012 11.7389 11.7389 11.7389 13.0791 13.0791 43.8507 43.8507
|
|
43.8507
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
9.3943 9.7846 13.8692 13.9237 13.9237 17.1346 24.4927 30.2902
|
|
30.2902
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
9.1851 11.7811 11.7811 13.7926 13.7926 14.2628 20.7305 38.0184
|
|
40.7416
|
|
|
|
k = 0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
9.1851 11.7811 11.7811 13.7926 13.7926 14.2628 20.7305 38.0184
|
|
40.7416
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
9.3943 9.7846 13.8692 13.9237 13.9237 17.1346 24.4927 30.2902
|
|
30.2902
|
|
|
|
k = 0.0000-2.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1012 11.7389 11.7389 11.7389 13.0791 13.0791 43.8507 43.8507
|
|
43.8507
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
9.3943 9.7846 13.8692 13.9237 13.9237 17.1346 24.4927 30.2902
|
|
30.2902
|
|
|
|
k =-1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
9.3943 9.7846 13.8692 13.9237 13.9237 17.1346 24.4927 30.2902
|
|
30.2902
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1957 13.0847 13.0847 13.0847 14.2863 14.2863 43.9566 43.9566
|
|
43.9566
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
10.1427 10.9066 15.1306 15.4609 15.4609 17.2391 25.1107 30.4511
|
|
30.4511
|
|
|
|
k = 0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
10.0200 12.9723 12.9723 14.3236 15.2062 15.2062 21.5711 37.9605
|
|
41.0243
|
|
|
|
k = 0.5000-1.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
10.0200 12.9723 12.9723 14.3236 15.2062 15.2062 21.5711 37.9605
|
|
41.0243
|
|
|
|
k = 0.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
10.1427 10.9066 15.1306 15.4609 15.4609 17.2391 25.1107 30.4511
|
|
30.4511
|
|
|
|
k = 0.0000-2.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
5.1957 13.0847 13.0847 13.0847 14.2863 14.2863 43.9566 43.9566
|
|
43.9566
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
10.1427 10.9066 15.1306 15.4609 15.4609 17.2391 25.1107 30.4511
|
|
30.4511
|
|
|
|
k =-1.0000-1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
10.1427 10.9066 15.1306 15.4609 15.4609 17.2391 25.1107 30.4511
|
|
30.4511
|
|
|
|
the Fermi energy is 15.2595 ev
|
|
|
|
Writing output data file Ni.save/
|
|
Done!
|
|
|
|
WRITING LINEAR-RESPONSE SUMMARY:
|
|
|
|
|
|
Number of symmetries in the small group of q, nsymq = 16
|
|
+ the symmetry q -> -q+G
|
|
|
|
Symmetry matrices (and vectors of fractional translations if f/=0):
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 2) = ( 1 0 0 )
|
|
( 1 -1 0 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s( 2) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 3 inversion
|
|
|
|
cryst. s( 3) = ( -1 0 0 )
|
|
( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 4 inv. 180 deg rotation - cart. axis [-1,0,1]
|
|
|
|
cryst. s( 4) = ( -1 0 0 )
|
|
( -1 1 0 )
|
|
( -1 0 1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 5 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 5) = ( 0 -1 1 )
|
|
( 0 -1 0 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 6) = ( 0 1 -1 )
|
|
( 1 0 -1 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 0 -1 1 )
|
|
( -1 0 1 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 8) = ( 1 0 0 )
|
|
( 1 0 -1 )
|
|
( 1 -1 0 )
|
|
|
|
cart. s( 8) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 9 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 9) = ( 0 1 -1 )
|
|
( 0 1 0 )
|
|
( -1 1 0 )
|
|
|
|
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 10 inv. 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(10) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(10) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 11 180 deg rotation - cart. axis [1,0,1]
|
|
|
|
cryst. s(11) = ( -1 0 0 )
|
|
( 0 0 -1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(11) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 12 inv. 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(12) = ( 0 -1 1 )
|
|
( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 13 inv. 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(13) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(13) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 14 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(14) = ( -1 0 0 )
|
|
( -1 0 1 )
|
|
( -1 1 0 )
|
|
|
|
cart. s(14) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 15 90 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(15) = ( 0 1 -1 )
|
|
( -1 1 0 )
|
|
( 0 1 0 )
|
|
|
|
cart. s(15) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 16 90 deg rotation - cart. axis [0,-1,0]
|
|
|
|
cryst. s(16) = ( 0 -1 1 )
|
|
( 0 0 1 )
|
|
( -1 0 1 )
|
|
|
|
cart. s(16) = ( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
This transformation sends q -> -q+G
|
|
|
|
isym = 17 identity
|
|
|
|
cryst. s(17) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(17) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 425.4517 ( 1158 G-vectors) FFT grid: ( 30, 30, 30)
|
|
G cutoff = 212.7259 ( 412 G-vectors) smooth grid: ( 24, 24, 24)
|
|
|
|
Number of k (and k+q if q/=0) points = 16 mv smearing, width (Ry) = 0.0200
|
|
|
|
cart. coord. (in units 2pi/alat)
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 2) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k ( 3) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000
|
|
k ( 4) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k ( 5) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k ( 6) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000
|
|
k ( 7) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k ( 8) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k ( 9) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 10) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k ( 11) = ( 0.5000000 -0.5000000 0.5000000), wk = 0.5000000
|
|
k ( 12) = ( 0.5000000 -1.5000000 0.5000000), wk = 0.0000000
|
|
k ( 13) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.1250000
|
|
k ( 14) = ( 0.0000000 -2.0000000 0.0000000), wk = 0.0000000
|
|
k ( 15) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
|
|
k ( 16) = ( -1.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
|
|
cryst. coord.
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 2) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
|
|
k ( 4) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 5) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k ( 6) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 7) = ( 0.5000000 0.0000000 0.5000000), wk = 0.2500000
|
|
k ( 8) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000
|
|
k ( 9) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k ( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 11) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.5000000
|
|
k ( 12) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.1250000
|
|
k ( 14) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 15) = ( 0.5000000 0.0000000 0.5000000), wk = 0.2500000
|
|
k ( 16) = ( 0.5000000 -0.5000000 0.0000000), wk = 0.0000000
|
|
|
|
Atomic wfc used for the DFT+U projector are orthogonalized
|
|
|
|
Total time spent up to now is:
|
|
HP : 4.01s CPU 4.12s WALL
|
|
|
|
=--------------------------------------------=
|
|
START SOLVING THE LINEAR SYSTEM
|
|
=--------------------------------------------=
|
|
|
|
atom # 1 q point # 3 iter # 1
|
|
chi: 1 -1.6039099143
|
|
Average number of iter. to solve lin. system: 13.6
|
|
Total CPU time : 4.2 s
|
|
|
|
atom # 1 q point # 3 iter # 2
|
|
chi: 1 11.4704789611 residue: 13.0743888753
|
|
Average number of iter. to solve lin. system: 6.5
|
|
Total CPU time : 4.3 s
|
|
|
|
atom # 1 q point # 3 iter # 3
|
|
chi: 1 -0.2501380524 residue: 11.7206170134
|
|
Average number of iter. to solve lin. system: 5.8
|
|
Total CPU time : 4.4 s
|
|
|
|
atom # 1 q point # 3 iter # 4
|
|
chi: 1 -0.1976049135 residue: 0.0525331389
|
|
Average number of iter. to solve lin. system: 5.6
|
|
Total CPU time : 4.5 s
|
|
|
|
atom # 1 q point # 3 iter # 5
|
|
chi: 1 -0.1567707634 residue: 0.0408341501
|
|
Average number of iter. to solve lin. system: 5.0
|
|
Total CPU time : 4.6 s
|
|
|
|
atom # 1 q point # 3 iter # 6
|
|
chi: 1 -0.1431368480 residue: 0.0136339154
|
|
Average number of iter. to solve lin. system: 5.9
|
|
Total CPU time : 4.6 s
|
|
|
|
atom # 1 q point # 3 iter # 7
|
|
chi: 1 -0.1441708012 residue: 0.0010339532
|
|
Average number of iter. to solve lin. system: 7.1
|
|
Total CPU time : 4.7 s
|
|
|
|
atom # 1 q point # 3 iter # 8
|
|
chi: 1 -0.1445560946 residue: 0.0003852934
|
|
Average number of iter. to solve lin. system: 6.6
|
|
Total CPU time : 4.8 s
|
|
|
|
atom # 1 q point # 3 iter # 9
|
|
chi: 1 -0.1441371745 residue: 0.0004189201
|
|
Average number of iter. to solve lin. system: 6.5
|
|
Total CPU time : 4.9 s
|
|
|
|
atom # 1 q point # 3 iter # 10
|
|
chi: 1 -0.1442763592 residue: 0.0001391847
|
|
Average number of iter. to solve lin. system: 6.0
|
|
Total CPU time : 5.0 s
|
|
|
|
atom # 1 q point # 3 iter # 11
|
|
chi: 1 -0.1442908993 residue: 0.0000145401
|
|
Average number of iter. to solve lin. system: 6.6
|
|
Total CPU time : 5.0 s
|
|
|
|
atom # 1 q point # 3 iter # 12
|
|
chi: 1 -0.1442097571 residue: 0.0000811422
|
|
Average number of iter. to solve lin. system: 5.9
|
|
Total CPU time : 5.1 s
|
|
|
|
atom # 1 q point # 3 iter # 13
|
|
chi: 1 -0.1442156633 residue: 0.0000059062
|
|
Average number of iter. to solve lin. system: 6.5
|
|
Total CPU time : 5.2 s
|
|
|
|
atom # 1 q point # 3 iter # 14
|
|
chi: 1 -0.1442164682 residue: 0.0000008049
|
|
Average number of iter. to solve lin. system: 7.1
|
|
Total CPU time : 5.3 s
|
|
|
|
atom # 1 q point # 3 iter # 15
|
|
chi: 1 -0.1442164453 residue: 0.0000000229
|
|
Average number of iter. to solve lin. system: 6.8
|
|
Total CPU time : 5.4 s
|
|
|
|
atom # 1 q point # 3 iter # 16
|
|
chi: 1 -0.1442158881 residue: 0.0000005573
|
|
Average number of iter. to solve lin. system: 6.6
|
|
Total CPU time : 5.5 s
|
|
|
|
atom # 1 q point # 3 iter # 17
|
|
chi: 1 -0.1442161493 residue: 0.0000002613
|
|
Average number of iter. to solve lin. system: 6.6
|
|
Total CPU time : 5.6 s
|
|
|
|
atom # 1 q point # 3 iter # 18
|
|
chi: 1 -0.1442161685 residue: 0.0000000192
|
|
Average number of iter. to solve lin. system: 6.4
|
|
Total CPU time : 5.6 s
|
|
|
|
atom # 1 q point # 3 iter # 19
|
|
chi: 1 -0.1442162322 residue: 0.0000000637
|
|
Average number of iter. to solve lin. system: 6.8
|
|
Total CPU time : 5.7 s
|
|
|
|
atom # 1 q point # 3 iter # 20
|
|
chi: 1 -0.1442161929 residue: 0.0000000394
|
|
Average number of iter. to solve lin. system: 6.2
|
|
Total CPU time : 5.8 s
|
|
|
|
atom # 1 q point # 3 iter # 21
|
|
chi: 1 -0.1442161995 residue: 0.0000000067
|
|
Average number of iter. to solve lin. system: 6.2
|
|
Total CPU time : 5.9 s
|
|
|
|
=--------------------------------------------=
|
|
CONVERGENCE HAS BEEN REACHED
|
|
=--------------------------------------------=
|
|
|
|
Computing the sum over q of the response occupation matrices...
|
|
|
|
q # 1 = 0.000000000 0.000000000 0.000000000
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
q # 2 = 0.500000000 -0.500000000 0.500000000
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 0.500000000
|
|
2 0.500000000 0.500000000 -0.500000000
|
|
3 -0.500000000 -0.500000000 -0.500000000
|
|
4 0.500000000 -0.500000000 -0.500000000
|
|
|
|
q # 3 = 0.000000000 -1.000000000 0.000000000
|
|
|
|
Number of q in the star = 3
|
|
List of q in the star:
|
|
1 0.000000000 -1.000000000 0.000000000
|
|
2 -1.000000000 0.000000000 0.000000000
|
|
3 0.000000000 0.000000000 1.000000000
|
|
|
|
Post-processing calculation of Hubbard parameters ...
|
|
|
|
|
|
PRINTING TIMING FROM PWSCF ROUTINES:
|
|
|
|
init_run : 0.16s CPU 0.16s WALL ( 2 calls)
|
|
electrons : 0.37s CPU 0.38s WALL ( 2 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 32 calls)
|
|
wfcinit:wfcr : 0.03s CPU 0.03s WALL ( 32 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 2 calls)
|
|
hinit0 : 0.13s CPU 0.13s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.37s CPU 0.38s WALL ( 2 calls)
|
|
v_of_rho : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
v_xc : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 536 calls)
|
|
cegterg : 0.33s CPU 0.34s WALL ( 32 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.33s CPU 1.40s WALL ( 4145 calls)
|
|
s_psi : 0.03s CPU 0.04s WALL ( 8318 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 384 calls)
|
|
cdiaghg : 0.07s CPU 0.07s WALL ( 416 calls)
|
|
cegterg:over : 0.02s CPU 0.02s WALL ( 384 calls)
|
|
cegterg:upda : 0.00s CPU 0.00s WALL ( 384 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 96 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 1.27s CPU 1.34s WALL ( 4145 calls)
|
|
h_psi:calbec : 0.06s CPU 0.07s WALL ( 4145 calls)
|
|
vloc_psi : 1.18s CPU 1.24s WALL ( 4145 calls)
|
|
add_vuspsi : 0.02s CPU 0.02s WALL ( 4145 calls)
|
|
vhpsi : 0.05s CPU 0.05s WALL ( 4145 calls)
|
|
|
|
General routines
|
|
calbec : 0.14s CPU 0.15s WALL ( 12897 calls)
|
|
fft : 0.31s CPU 0.32s WALL ( 1670 calls)
|
|
ffts : 0.01s CPU 0.01s WALL ( 258 calls)
|
|
fftw : 1.35s CPU 1.40s WALL ( 48808 calls)
|
|
interpolate : 0.03s CPU 0.03s WALL ( 224 calls)
|
|
davcio : 0.04s CPU 0.05s WALL ( 7997 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 0.11s CPU 0.13s WALL ( 50736 calls)
|
|
fft_scatt_yz : 0.90s CPU 0.88s WALL ( 50736 calls)
|
|
|
|
Hubbard U routines
|
|
vhpsi : 0.05s CPU 0.05s WALL ( 4145 calls)
|
|
|
|
init_vloc : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
init_us_1 : 0.15s CPU 0.15s WALL ( 3 calls)
|
|
newd : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
add_vuspsi : 0.02s CPU 0.02s WALL ( 4145 calls)
|
|
|
|
PRINTING TIMING FROM HP ROUTINES:
|
|
|
|
hp_setup_q : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
hp_init_q : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
hp_solve_lin : 4.72s CPU 4.86s WALL ( 3 calls)
|
|
hp_dvpsi_per : 0.00s CPU 0.00s WALL ( 406 calls)
|
|
hp_dnsq : 0.02s CPU 0.02s WALL ( 53 calls)
|
|
hp_symdnsq : 0.01s CPU 0.01s WALL ( 53 calls)
|
|
hp_dnstot_su : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hp_rotate_dn : 0.00s CPU 0.00s WALL ( 10 calls)
|
|
hp_calc_chi : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hp_vpsifft : 0.13s CPU 0.14s WALL ( 384 calls)
|
|
hp_sphi : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
hp_ef_shift : 0.00s CPU 0.00s WALL ( 9 calls)
|
|
hp_run_nscf : 0.54s CPU 0.56s WALL ( 2 calls)
|
|
hp_psymdvscf : 2.19s CPU 2.20s WALL ( 53 calls)
|
|
|
|
PRINTING TIMING FROM LR MODULE:
|
|
|
|
ortho : 0.02s CPU 0.02s WALL ( 406 calls)
|
|
cgsolve : 1.26s CPU 1.34s WALL ( 406 calls)
|
|
ch_psi : 1.20s CPU 1.29s WALL ( 3697 calls)
|
|
incdrhoscf : 0.14s CPU 0.15s WALL ( 406 calls)
|
|
localdos : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
dv_of_drho : 0.30s CPU 0.30s WALL ( 53 calls)
|
|
mix_pot : 0.05s CPU 0.05s WALL ( 53 calls)
|
|
setup_dgc : 0.05s CPU 0.05s WALL ( 3 calls)
|
|
setup_dmuxc : 0.01s CPU 0.01s WALL ( 3 calls)
|
|
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
cft_wave : 0.12s CPU 0.13s WALL ( 4328 calls)
|
|
|
|
USPP ROUTINES:
|
|
|
|
newdq : 0.24s CPU 0.25s WALL ( 53 calls)
|
|
adddvscf : 0.01s CPU 0.01s WALL ( 384 calls)
|
|
addusdbec : 0.01s CPU 0.01s WALL ( 406 calls)
|
|
addusldos : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
HP : 5.76s CPU 5.92s WALL
|
|
|
|
|
|
This run was terminated on: 15:57:35 6Sep2018
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|