mirror of https://github.com/phonopy/phonopy.git
1924 lines
86 KiB
Plaintext
1924 lines
86 KiB
Plaintext
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WELCOME TO ABACUS
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'Atomic-orbital Based Ab-initio Computation at UStc'
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Website: http://abacus.ustc.edu.cn/
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Version: Parallel, in development
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Processor Number is 8
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Start Time is Mon Jul 18 11:02:22 2022
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------------------------------------------------------------------------------------
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READING GENERAL INFORMATION
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global_out_dir = OUT.ABACUS/
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global_in_card = INPUT
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pseudo_dir =
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orbital_dir =
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pseudo_type = upf201
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DRANK = 1
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DSIZE = 8
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DCOLOR = 1
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GRANK = 1
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GSIZE = 1
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>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
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| Reading atom information in unitcell: |
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| From the input file and the structure file we know the number of |
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| different elments in this unitcell, then we list the detail |
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| information for each element, especially the zeta and polar atomic |
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| orbital number for each element. The total atom number is counted. |
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| We calculate the nearest atom distance for each atom and show the |
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| Cartesian and Direct coordinates for each atom. We list the file |
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| address for atomic orbitals. The volume and the lattice vectors |
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| in real and reciprocal space is also shown. |
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<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
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READING UNITCELL INFORMATION
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ntype = 1
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atom label for species 1 = Al
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lattice constant (Bohr) = 1
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lattice constant (Angstrom) = 0.529177
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READING ATOM TYPE 1
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atom label = Al
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L=0, number of zeta = 3
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L=1, number of zeta = 3
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L=2, number of zeta = 2
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number of atom for this type = 32
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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start magnetization = FALSE
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TOTAL ATOM NUMBER = 32
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DIRECT COORDINATES
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atom x y z mag vx vy vz
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taud_Al1 0.00130824 0 0 0 0 0 0
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taud_Al2 0.5 0 0 0 0 0 0
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taud_Al3 0 0.5 0 0 0 0 0
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taud_Al4 0.5 0.5 0 0 0 0 0
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taud_Al5 0 0 0.5 0 0 0 0
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taud_Al6 0.5 0 0.5 0 0 0 0
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taud_Al7 0 0.5 0.5 0 0 0 0
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taud_Al8 0.5 0.5 0.5 0 0 0 0
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taud_Al9 0.25 0.25 0 0 0 0 0
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taud_Al10 0.75 0.25 0 0 0 0 0
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taud_Al11 0.25 0.75 0 0 0 0 0
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taud_Al12 0.75 0.75 0 0 0 0 0
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taud_Al13 0.25 0.25 0.5 0 0 0 0
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taud_Al14 0.75 0.25 0.5 0 0 0 0
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taud_Al15 0.25 0.75 0.5 0 0 0 0
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taud_Al16 0.75 0.75 0.5 0 0 0 0
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taud_Al17 0.25 0 0.25 0 0 0 0
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taud_Al18 0.75 0 0.25 0 0 0 0
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taud_Al19 0.25 0.5 0.25 0 0 0 0
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taud_Al20 0.75 0.5 0.25 0 0 0 0
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taud_Al21 0.25 0 0.75 0 0 0 0
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taud_Al22 0.75 0 0.75 0 0 0 0
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taud_Al23 0.25 0.5 0.75 0 0 0 0
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taud_Al24 0.75 0.5 0.75 0 0 0 0
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taud_Al25 0 0.25 0.25 0 0 0 0
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taud_Al26 0.5 0.25 0.25 0 0 0 0
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taud_Al27 0 0.75 0.25 0 0 0 0
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taud_Al28 0.5 0.75 0.25 0 0 0 0
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taud_Al29 0 0.25 0.75 0 0 0 0
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taud_Al30 0.5 0.25 0.75 0 0 0 0
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taud_Al31 0 0.75 0.75 0 0 0 0
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taud_Al32 0.5 0.75 0.75 0 0 0 0
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READING ORBITAL FILE NAMES FOR LCAO
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orbital file: Al_gga_10au_100Ry_3s3p2d.orb
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Volume (Bohr^3) = 3572.94
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Volume (A^3) = 529.455
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Lattice vectors: (Cartesian coordinate: in unit of a_0)
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+15.2877 +0 +0
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+0 +15.2877 +0
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+0 +0 +15.2877
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Reciprocal vectors: (Cartesian coordinate: in unit of 2 pi/a_0)
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+0.0654121 -0 +0
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+0 +0.0654121 -0
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+0 -0 +0.0654121
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>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
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| Reading pseudopotentials files: |
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| The pseudopotential file is in UPF format. The 'NC' indicates that |
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| the type of pseudopotential is 'norm conserving'. Functional of |
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| exchange and correlation is decided by 4 given parameters in UPF |
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| file. We also read in the 'core correction' if there exists. |
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| Also we can read the valence electrons number and the maximal |
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| angular momentum used in this pseudopotential. We also read in the |
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| trail wave function, trail atomic density and local-pseudopotential|
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| on logrithmic grid. The non-local pseudopotential projector is also|
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| read in if there is any. |
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<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
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PAO radial cut off (Bohr) = 10
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Read in pseudopotential file is Al.PD04.PBE.UPF
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pseudopotential type = NC
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exchange-correlation functional = PBE
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nonlocal core correction = 1
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valence electrons = 3
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lmax = 2
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number of zeta = 2
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number of projectors = 6
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L of projector = 0
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L of projector = 0
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L of projector = 1
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L of projector = 1
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L of projector = 2
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L of projector = 2
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initial pseudo atomic orbital number = 128
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NLOCAL = 704
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>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
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| Setup plane waves of charge/potential: |
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| Use the energy cutoff and the lattice vectors to generate the |
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| dimensions of FFT grid. The number of FFT grid on each processor |
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| is 'nrxx'. The number of plane wave basis in reciprocal space is |
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| different for charege/potential and wave functions. We also set |
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| the 'sticks' for the parallel of FFT. The number of plane waves |
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| is 'npw' in each processor. |
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<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
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SETUP THE PLANE WAVE BASIS
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energy cutoff for charge/potential (unit:Ry) = 320
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[fft grid for charge/potential] = 90, 90, 90
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[fft grid division] = 2, 2, 2
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[big fft grid for charge/potential] = 45, 45, 45
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nbxx = 12150
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nrxx = 97200
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SETUP PLANE WAVES FOR CHARGE/POTENTIAL
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number of plane waves = 345843
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number of sticks = 5957
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PARALLEL PW FOR CHARGE/POTENTIAL
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PROC COLUMNS(POT) PW
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1 745 43233
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2 745 43233
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3 744 43228
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4 744 43228
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5 745 43231
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6 745 43231
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7 744 43228
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8 745 43231
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--------------- sum -------------------
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8 5957 345843
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number of |g| = 1550
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max |g| = 8.10393
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min |g| = 0.00427874
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SETUP THE ELECTRONS NUMBER
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electron number of element Al = 3
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total electron number of element Al = 96
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occupied bands = 48
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NLOCAL = 704
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NBANDS = 58
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NBANDS = 58
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DONE : SETUP UNITCELL Time : 0.0887784 (SEC)
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>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
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| Doing symmetry analysis: |
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| We calculate the norm of 3 vectors and the angles between them, |
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| the type of Bravais lattice is given. We can judge if the unticell |
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| is a primitive cell. Finally we give the point group operation for |
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| this unitcell. We we use the point group operations to do symmetry |
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| analysis on given k-point mesh and the charge density. |
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<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
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LATTICE VECTORS: (CARTESIAN COORDINATE: IN UNIT OF A0)
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+15.2877 +0 +0
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+0 +15.2877 +0
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+0 +0 +15.2877
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right hand lattice = 1
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NORM_A = 15.2877
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NORM_B = 15.2877
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NORM_C = 15.2877
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ALPHA (DEGREE) = 90
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BETA (DEGREE) = 90
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GAMMA (DEGREE) = 90
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BRAVAIS TYPE = 1
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BRAVAIS LATTICE NAME = 01. Cubic P (simple)
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IBRAV = 1
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BRAVAIS = SIMPLE CUBIC
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LATTICE CONSTANT A = 66.6375
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ibrav = 1
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ROTATION MATRICES = 48
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PURE POINT GROUP OPERATIONS = 8
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SPACE GROUP OPERATIONS = 8
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C2 = 1
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C3 = 0
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C4 = 2
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C6 = 0
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S1 = 4
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S3 = 0
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S4 = 0
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S6 = 0
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POINT GROUP = C_4v
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Warning : If the optimal symmetric configuration is not the input configuration,
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you have to manually change configurations, ABACUS would only calculate the input structure!
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DONE : SYMMETRY Time : 0.152352 (SEC)
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>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
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| Setup K-points |
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| We setup the k-points according to input parameters. |
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| The reduced k-points are set according to symmetry operations. |
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| We treat the spin as another set of k-points. |
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<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
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SETUP K-POINTS
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nspin = 1
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Input type of k points = Monkhorst-Pack(Gamma)
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is_mp : 1
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nkstot = 64
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nkstot_ibz = 18
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IBZ DirectX DirectY DirectZ Weight ibz2bz
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1 0 0 0 0.015625 0
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2 0.75 0 0 0.03125 1
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3 0.5 0 0 0.015625 2
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4 0 0 0.75 0.0625 4
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5 0.75 0 0.75 0.125 5
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6 0.5 0 0.75 0.0625 6
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7 0 0 0.5 0.03125 8
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8 0.75 0 0.5 0.0625 9
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9 0.5 0 0.5 0.03125 10
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10 0 0.75 0.75 0.0625 20
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11 0.75 0.75 0.75 0.125 21
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12 0.5 0.75 0.75 0.0625 22
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13 0 0.75 0.5 0.0625 24
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14 0.75 0.75 0.5 0.125 25
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15 0.5 0.75 0.5 0.0625 26
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16 0 0.5 0.5 0.015625 40
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17 0.75 0.5 0.5 0.03125 41
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18 0.5 0.5 0.5 0.015625 42
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nkstot now = 18
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KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT
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1 0 0 0 0.015625
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2 0.75 0 0 0.03125
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3 0.5 0 0 0.015625
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4 0 0 0.75 0.0625
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5 0.75 0 0.75 0.125
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6 0.5 0 0.75 0.0625
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7 0 0 0.5 0.03125
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8 0.75 0 0.5 0.0625
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9 0.5 0 0.5 0.03125
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10 0 0.75 0.75 0.0625
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11 0.75 0.75 0.75 0.125
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12 0.5 0.75 0.75 0.0625
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13 0 0.75 0.5 0.0625
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14 0.75 0.75 0.5 0.125
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15 0.5 0.75 0.5 0.0625
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16 0 0.5 0.5 0.015625
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17 0.75 0.5 0.5 0.03125
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18 0.5 0.5 0.5 0.015625
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k-point number in this process = 18
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minimum distributed K point number = 18
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KPOINTS CARTESIAN_X CARTESIAN_Y CARTESIAN_Z WEIGHT
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1 0 0 0 0.03125
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2 0.0490591 0 0 0.0625
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3 0.032706 0 0 0.03125
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4 0 0 0.0490591 0.125
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5 0.0490591 0 0.0490591 0.25
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6 0.032706 0 0.0490591 0.125
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7 0 0 0.032706 0.0625
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8 0.0490591 0 0.032706 0.125
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9 0.032706 0 0.032706 0.0625
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10 0 0.0490591 0.0490591 0.125
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11 0.0490591 0.0490591 0.0490591 0.25
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12 0.032706 0.0490591 0.0490591 0.125
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13 0 0.0490591 0.032706 0.125
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14 0.0490591 0.0490591 0.032706 0.25
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15 0.032706 0.0490591 0.032706 0.125
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16 0 0.032706 0.032706 0.03125
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17 0.0490591 0.032706 0.032706 0.0625
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18 0.032706 0.032706 0.032706 0.03125
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KPOINTS DIRECT_X DIRECT_Y DIRECT_Z WEIGHT
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1 0 0 0 0.03125
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2 0.75 0 0 0.0625
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3 0.5 0 0 0.03125
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4 0 0 0.75 0.125
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5 0.75 0 0.75 0.25
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6 0.5 0 0.75 0.125
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7 0 0 0.5 0.0625
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8 0.75 0 0.5 0.125
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9 0.5 0 0.5 0.0625
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10 0 0.75 0.75 0.125
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11 0.75 0.75 0.75 0.25
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12 0.5 0.75 0.75 0.125
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13 0 0.75 0.5 0.125
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14 0.75 0.75 0.5 0.25
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15 0.5 0.75 0.5 0.125
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16 0 0.5 0.5 0.03125
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17 0.75 0.5 0.5 0.0625
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18 0.5 0.5 0.5 0.03125
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DONE : INIT K-POINTS Time : 0.153253 (SEC)
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>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
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| Setup plane waves of wave functions: |
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| Use the energy cutoff and the lattice vectors to generate the |
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| dimensions of FFT grid. The number of FFT grid on each processor |
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| is 'nrxx'. The number of plane wave basis in reciprocal space is |
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| different for charege/potential and wave functions. We also set |
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| the 'sticks' for the parallel of FFT. The number of plane wave of |
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| each k-point is 'npwk[ik]' in each processor |
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<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
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SETUP PLANE WAVES FOR WAVE FUNCTIONS
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energy cutoff for wavefunc (unit:Ry) = 80
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[fft grid for wave functions] = 90, 90, 90
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number of plane waves = 51435
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number of sticks = 1669
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PARALLEL PW FOR WAVE FUNCTIONS
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PROC COLUMNS(POT) PW
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1 209 6431
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2 209 6431
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3 208 6428
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4 208 6428
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5 208 6430
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6 209 6429
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7 209 6429
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8 209 6429
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--------------- sum -------------------
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8 1669 51435
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DONE : INIT PLANEWAVE Time : 0.173485 (SEC)
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DONE : INIT CHARGE Time : 0.233691 (SEC)
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init_chg = atomic
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DONE : INIT POTENTIAL Time : 0.380353 (SEC)
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>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
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| Setup numerical orbitals: |
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| This part setup: numerical atomic orbitals, non-local projectors |
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| and neutral potential (1D). The atomic orbitals information |
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| including the radius, angular momentum and zeta number. |
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| The neutral potential is the sum of local part of pseudopotential |
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| and potential given by atomic charge, they will cancel out beyond |
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| a certain radius cutoff, because the Z/r character. |
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<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
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SETUP ONE DIMENSIONAL ORBITALS/POTENTIAL
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delta k (1/Bohr) = 0.01
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delta r (Bohr) = 0.01
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dr_uniform (Bohr) = 0.001
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rmax (Bohr) = 30
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kmesh = 899
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ORBITAL L N nr dr RCUT CHECK_UNIT NEW_UNIT
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1 0 0 1001 0.01 10 1 1
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2 0 1 1001 0.01 10 1 1
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3 0 2 1001 0.01 10 1 1
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4 1 0 1001 0.01 10 1 1
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5 1 1 1001 0.01 10 1 1
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6 1 2 1001 0.01 10 1 1
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7 2 0 1001 0.01 10 1 1
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8 2 1 1001 0.01 10 1 1
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SET NONLOCAL PSEUDOPOTENTIAL PROJECTORS
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max number of nonlocal projetors among all species is 6
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SETUP THE TWO-CENTER INTEGRATION TABLES
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SETUP THE DIVISION OF H/S MATRIX
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divide the H&S matrix using 2D block algorithms.
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nb2d = 32
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parameter nb2d is too large: nb2d = 32
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reset nb2d to value 1, this set would make the program keep working but maybe get slower during diagonalization.
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trace_loc_row dimension = 704
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trace_loc_col dimension = 704
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nloc = 61952
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-------------------------------------------
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SELF-CONSISTENT
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-------------------------------------------
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>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
|
|
| |
|
|
| Search adjacent atoms: |
|
|
| Set the adjacent atoms for each atom and set the periodic boundary |
|
|
| condition for the atoms on real space FFT grid. For k-dependent |
|
|
| algorithm, we also need to set the sparse H and S matrix element |
|
|
| for each atom. |
|
|
| |
|
|
<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<<
|
|
|
|
|
|
|
|
|
|
|
|
SETUP SEARCHING RADIUS FOR PROGRAM TO SEARCH ADJACENT ATOMS
|
|
longest orb rcut (Bohr) = 10
|
|
longest nonlocal projector rcut (Bohr) = 1.78
|
|
searching radius is (Bohr)) = 23.6
|
|
searching radius unit is (Bohr)) = 1
|
|
|
|
SETUP EXTENDED REAL SPACE GRID FOR GRID INTEGRATION
|
|
[real space grid] = 90, 90, 90
|
|
[big cell numbers in grid] = 45, 45, 45
|
|
[meshcell numbers in big cell] = 2, 2, 2
|
|
[extended fft grid] = 30, 30, 30
|
|
[dimension of extened grid] = 106, 106, 106
|
|
UnitCellTotal = 27
|
|
Atom number in sub-FFT-grid = 32
|
|
Local orbitals number in sub-FFT-grid = 704
|
|
ParaV.nnr = 644688
|
|
nnrg = 4971648
|
|
nnrg_last = 2065892303
|
|
nnrg_now = 4971648
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 1--------------------------------
|
|
Memory of pvpR : 37.9 MB
|
|
|
|
Density error is 0.0951919909809
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.246711841 -2016.9999908
|
|
E_Harris -148.291436731 -2017.60850414
|
|
E_Fermi +0.594327759445 +8.08624400803
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 2--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 0.0262530853272
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244380776 -2016.96827503
|
|
E_Harris -148.248074883 -2017.01853593
|
|
E_Fermi +0.592483112039 +8.0611462925
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 3--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 0.00269284297072
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.243913871 -2016.96192247
|
|
E_Harris -148.244904288 -2016.97539778
|
|
E_Fermi +0.59202636494 +8.05493192941
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 4--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 0.00371023998674
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244080885 -2016.96419481
|
|
E_Harris -148.245079523 -2016.97778197
|
|
E_Fermi +0.592033161272 +8.05502439825
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 5--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 0.00152505762911
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244561797 -2016.97073796
|
|
E_Harris -148.244718036 -2016.9728637
|
|
E_Fermi +0.592046137535 +8.05520094937
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 6--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 9.48912023182e-05
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244632939 -2016.97170588
|
|
E_Harris -148.244633468 -2016.97171308
|
|
E_Fermi +0.592049243578 +8.05524320925
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 7--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 1.59349069389e-05
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244633169 -2016.97170902
|
|
E_Harris -148.244633179 -2016.97170915
|
|
E_Fermi +0.592049292769 +8.05524387853
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 8--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 3.18138385e-06
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244633172 -2016.97170906
|
|
E_Harris -148.244633173 -2016.97170907
|
|
E_Fermi +0.592049264864 +8.05524349886
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 9--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 5.28486738145e-06
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244633172 -2016.97170906
|
|
E_Harris -148.244633174 -2016.97170909
|
|
E_Fermi +0.592049255637 +8.05524337333
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 10--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 9.14520631309e-07
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244633173 -2016.97170907
|
|
E_Harris -148.244633173 -2016.97170907
|
|
E_Fermi +0.592049254935 +8.05524336377
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 11--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 6.3259095887e-07
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244633173 -2016.97170907
|
|
E_Harris -148.244633173 -2016.97170907
|
|
E_Fermi +0.592049255525 +8.05524337179
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 12--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 1.27215877328e-07
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244633173 -2016.97170907
|
|
E_Harris -148.244633173 -2016.97170907
|
|
E_Fermi +0.592049255261 +8.0552433682
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 13--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 3.47661126268e-08
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244633173 -2016.97170907
|
|
E_Harris -148.244633173 -2016.97170907
|
|
E_Fermi +0.592049255287 +8.05524336856
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 14--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 8.57188285023e-08
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244633173 -2016.97170907
|
|
E_Harris -148.244633173 -2016.97170907
|
|
E_Fermi +0.592049255282 +8.0552433685
|
|
|
|
LCAO ALGORITHM --------------- ION= 1 ELEC= 15--------------------------------
|
|
Memory of pvpR : 37.9306640625 MB
|
|
|
|
Density error is 9.90885813456e-09
|
|
|
|
Energy Rydberg eV
|
|
E_KohnSham -148.244633173 -2016.97170907
|
|
E_Harris -148.244633173 -2016.97170907
|
|
E_band +24.6587723151 +335.499809171
|
|
E_one_elec +93.5662133505 +1273.03364185
|
|
E_Hartree +0.239479644128 +3.25828771515
|
|
E_xc -69.2972201122 -942.837049086
|
|
E_Ewald -172.745367335 -2350.32129886
|
|
E_demet -0.00773872060013 -0.105290695392
|
|
E_descf +0 +0
|
|
E_efield +0 +0
|
|
E_exx +0 +0
|
|
E_Fermi +0.59204925531 +8.05524336888
|
|
|
|
charge density convergence is achieved
|
|
final etot is -2016.97170907 eV
|
|
|
|
STATE ENERGY(eV) AND OCCUPATIONS NSPIN == 1
|
|
1/18 kpoint (Cartesian) = 0 0 0 (5389 pws)
|
|
1 -3.21312 0.0312500
|
|
2 -0.974057 0.0312500
|
|
3 -0.970219 0.0312500
|
|
4 -0.970219 0.0312500
|
|
5 -0.970214 0.0312500
|
|
6 -0.970213 0.0312500
|
|
7 -0.966406 0.0312500
|
|
8 1.23458 0.0312500
|
|
9 1.23920 0.0312500
|
|
10 1.23920 0.0312500
|
|
11 1.24090 0.0312500
|
|
12 1.24110 0.0312500
|
|
13 1.24110 0.0312500
|
|
14 1.24111 0.0312500
|
|
15 1.24111 0.0312500
|
|
16 1.24131 0.0312500
|
|
17 1.24300 0.0312500
|
|
18 1.24300 0.0312500
|
|
19 1.24763 0.0312500
|
|
20 3.33012 0.0312500
|
|
21 3.33014 0.0312500
|
|
22 3.33016 0.0312500
|
|
23 3.33016 0.0312500
|
|
24 3.52860 0.0312500
|
|
25 3.52860 0.0312500
|
|
26 3.52861 0.0312500
|
|
27 3.52865 0.0312500
|
|
28 5.01350 0.0312500
|
|
29 5.01350 0.0312500
|
|
30 5.01353 0.0312500
|
|
31 6.31059 0.0312500
|
|
32 6.31062 0.0312500
|
|
33 6.31062 0.0312500
|
|
34 7.08086 0.0312500
|
|
35 7.08086 0.0312500
|
|
36 7.08552 0.0312500
|
|
37 7.08552 0.0312500
|
|
38 7.08554 0.0312500
|
|
39 7.08555 0.0312500
|
|
40 7.08556 0.0312500
|
|
41 7.08558 0.0312500
|
|
42 7.08558 0.0312500
|
|
43 7.08561 0.0312500
|
|
44 7.09022 0.0312500
|
|
45 7.09022 0.0312500
|
|
46 8.10187 0.00981138
|
|
47 8.10621 0.00931705
|
|
48 8.10621 0.00931705
|
|
49 8.10621 0.00931643
|
|
50 8.10622 0.00931573
|
|
51 8.11049 0.00884084
|
|
52 9.05853 0.00000
|
|
53 9.05951 0.00000
|
|
54 9.05952 0.00000
|
|
55 9.05952 0.00000
|
|
56 9.05955 0.00000
|
|
57 9.06057 0.00000
|
|
58 9.16703 0.00000
|
|
|
|
2/18 kpoint (Cartesian) = 0.0490591 0.00000 0.00000 (5395 pws)
|
|
1 -3.07250 0.0625000
|
|
2 -1.94781 0.0625000
|
|
3 -0.831115 0.0625000
|
|
4 -0.831090 0.0625000
|
|
5 -0.831090 0.0625000
|
|
6 -0.831084 0.0625000
|
|
7 0.274415 0.0625000
|
|
8 0.277294 0.0625000
|
|
9 0.277294 0.0625000
|
|
10 0.277295 0.0625000
|
|
11 0.279846 0.0625000
|
|
12 1.37838 0.0625000
|
|
13 1.37839 0.0625000
|
|
14 1.37839 0.0625000
|
|
15 1.37839 0.0625000
|
|
16 2.46748 0.0625000
|
|
17 2.46948 0.0625000
|
|
18 2.46948 0.0625000
|
|
19 2.47076 0.0625000
|
|
20 2.47105 0.0625000
|
|
21 2.47234 0.0625000
|
|
22 2.47234 0.0625000
|
|
23 2.47438 0.0625000
|
|
24 3.52290 0.0625000
|
|
25 4.65142 0.0625000
|
|
26 4.65142 0.0625000
|
|
27 4.65143 0.0625000
|
|
28 4.65143 0.0625000
|
|
29 5.13972 0.0625000
|
|
30 5.13972 0.0625000
|
|
31 5.65735 0.0625000
|
|
32 5.65735 0.0625000
|
|
33 5.65735 0.0625000
|
|
34 5.65736 0.0625000
|
|
35 6.17322 0.0625000
|
|
36 6.17322 0.0625000
|
|
37 6.44966 0.0625000
|
|
38 6.44967 0.0625000
|
|
39 7.21227 0.0625000
|
|
40 7.21227 0.0625000
|
|
41 7.21228 0.0625000
|
|
42 7.21229 0.0625000
|
|
43 7.51705 0.0625000
|
|
44 7.51708 0.0625000
|
|
45 7.80549 0.0622052
|
|
46 7.80550 0.0622052
|
|
47 7.80550 0.0622052
|
|
48 7.80551 0.0622051
|
|
49 8.05459 0.0314198
|
|
50 8.25140 0.00129561
|
|
51 8.25140 0.00129561
|
|
52 8.25188 0.00128013
|
|
53 8.25188 0.00128004
|
|
54 8.26501 0.000913491
|
|
55 8.26501 0.000913491
|
|
56 8.65004 1.97169e-11
|
|
57 8.65005 1.97028e-11
|
|
58 8.65005 1.97022e-11
|
|
|
|
3/18 kpoint (Cartesian) = 0.0327060 0.00000 0.00000 (5400 pws)
|
|
1 -2.65167 0.0312500
|
|
2 -2.64832 0.0312500
|
|
3 -0.418928 0.0312500
|
|
4 -0.415586 0.0312500
|
|
5 -0.415586 0.0312500
|
|
6 -0.414769 0.0312500
|
|
7 -0.414298 0.0312500
|
|
8 -0.413488 0.0312500
|
|
9 -0.413488 0.0312500
|
|
10 -0.410172 0.0312500
|
|
11 1.78105 0.0312500
|
|
12 1.78390 0.0312500
|
|
13 1.78768 0.0312500
|
|
14 1.78780 0.0312500
|
|
15 1.78780 0.0312500
|
|
16 1.78865 0.0312500
|
|
17 1.78990 0.0312500
|
|
18 1.79077 0.0312500
|
|
19 1.79077 0.0312500
|
|
20 1.79351 0.0312500
|
|
21 3.95394 0.0312500
|
|
22 3.95394 0.0312500
|
|
23 3.95398 0.0312500
|
|
24 3.95464 0.0312500
|
|
25 3.95506 0.0312500
|
|
26 3.95575 0.0312500
|
|
27 3.95575 0.0312500
|
|
28 3.95577 0.0312500
|
|
29 5.52327 0.0312500
|
|
30 5.52327 0.0312500
|
|
31 5.52684 0.0312500
|
|
32 5.52684 0.0312500
|
|
33 6.11825 0.0312500
|
|
34 6.11825 0.0312500
|
|
35 6.11877 0.0312500
|
|
36 6.11915 0.0312500
|
|
37 6.11958 0.0312500
|
|
38 6.12001 0.0312500
|
|
39 6.12053 0.0312500
|
|
40 6.12053 0.0312500
|
|
41 6.85926 0.0312500
|
|
42 6.86041 0.0312500
|
|
43 6.86257 0.0312500
|
|
44 6.86371 0.0312500
|
|
45 7.59669 0.0312500
|
|
46 7.59669 0.0312500
|
|
47 7.59774 0.0312500
|
|
48 7.59917 0.0312500
|
|
49 7.59962 0.0312500
|
|
50 7.60106 0.0312500
|
|
51 7.60208 0.0312500
|
|
52 7.60208 0.0312500
|
|
53 9.11456 0.00000
|
|
54 9.11556 0.00000
|
|
55 9.11556 0.00000
|
|
56 9.11571 0.00000
|
|
57 9.11839 0.00000
|
|
58 9.11853 0.00000
|
|
|
|
4/18 kpoint (Cartesian) = 0.00000 0.00000 0.0490591 (5380 pws)
|
|
1 -3.07250 0.125000
|
|
2 -1.94781 0.125000
|
|
3 -0.834080 0.125000
|
|
4 -0.831089 0.125000
|
|
5 -0.831084 0.125000
|
|
6 -0.828117 0.125000
|
|
7 0.274159 0.125000
|
|
8 0.276992 0.125000
|
|
9 0.277293 0.125000
|
|
10 0.277296 0.125000
|
|
11 0.280393 0.125000
|
|
12 1.37609 0.125000
|
|
13 1.37714 0.125000
|
|
14 1.37964 0.125000
|
|
15 1.38071 0.125000
|
|
16 2.46719 0.125000
|
|
17 2.46921 0.125000
|
|
18 2.46963 0.125000
|
|
19 2.47077 0.125000
|
|
20 2.47082 0.125000
|
|
21 2.47243 0.125000
|
|
22 2.47271 0.125000
|
|
23 2.47454 0.125000
|
|
24 3.52289 0.125000
|
|
25 4.64907 0.125000
|
|
26 4.65014 0.125000
|
|
27 4.65271 0.125000
|
|
28 4.65378 0.125000
|
|
29 5.13973 0.125000
|
|
30 5.13975 0.125000
|
|
31 5.65415 0.125000
|
|
32 5.65734 0.125000
|
|
33 5.65735 0.125000
|
|
34 5.66053 0.125000
|
|
35 6.17321 0.125000
|
|
36 6.17325 0.125000
|
|
37 6.44966 0.125000
|
|
38 6.44967 0.125000
|
|
39 7.20942 0.125000
|
|
40 7.21228 0.125000
|
|
41 7.21231 0.125000
|
|
42 7.21514 0.125000
|
|
43 7.51705 0.125000
|
|
44 7.51707 0.125000
|
|
45 7.80290 0.124455
|
|
46 7.80423 0.124433
|
|
47 7.80678 0.124387
|
|
48 7.80809 0.124363
|
|
49 8.05456 0.0628556
|
|
50 8.24890 0.00275793
|
|
51 8.25188 0.00256042
|
|
52 8.25190 0.00255922
|
|
53 8.25464 0.00238794
|
|
54 8.26456 0.00184875
|
|
55 8.26476 0.00183887
|
|
56 8.64753 4.65188e-11
|
|
57 8.65005 3.94223e-11
|
|
58 8.65005 3.94135e-11
|
|
|
|
5/18 kpoint (Cartesian) = 0.0490591 0.00000 0.0490591 (5391 pws)
|
|
1 -2.93164 0.250000
|
|
2 -1.80892 0.250000
|
|
3 -1.80652 0.250000
|
|
4 -0.693511 0.250000
|
|
5 -0.692057 0.250000
|
|
6 -0.690582 0.250000
|
|
7 0.411651 0.250000
|
|
8 0.414741 0.250000
|
|
9 0.414942 0.250000
|
|
10 0.415290 0.250000
|
|
11 0.416167 0.250000
|
|
12 0.418706 0.250000
|
|
13 1.51276 0.250000
|
|
14 1.51440 0.250000
|
|
15 1.51540 0.250000
|
|
16 1.51691 0.250000
|
|
17 2.60515 0.250000
|
|
18 2.60611 0.250000
|
|
19 2.60758 0.250000
|
|
20 2.60855 0.250000
|
|
21 3.59058 0.250000
|
|
22 3.59061 0.250000
|
|
23 3.65595 0.250000
|
|
24 3.65695 0.250000
|
|
25 3.69032 0.250000
|
|
26 3.80755 0.250000
|
|
27 3.80759 0.250000
|
|
28 4.72628 0.250000
|
|
29 4.72872 0.250000
|
|
30 5.26583 0.250000
|
|
31 5.66884 0.250000
|
|
32 5.66885 0.250000
|
|
33 5.85883 0.250000
|
|
34 5.85883 0.250000
|
|
35 5.93249 0.250000
|
|
36 5.93250 0.250000
|
|
37 6.29828 0.250000
|
|
38 6.30100 0.250000
|
|
39 6.58645 0.250000
|
|
40 6.80590 0.250000
|
|
41 6.80789 0.250000
|
|
42 6.87224 0.250000
|
|
43 6.87325 0.250000
|
|
44 6.87471 0.250000
|
|
45 6.87577 0.250000
|
|
46 7.33646 0.250000
|
|
47 7.78955 0.249281
|
|
48 7.79091 0.249249
|
|
49 8.18543 0.0219986
|
|
50 8.18659 0.0215214
|
|
51 8.39064 6.12409e-05
|
|
52 8.39344 5.48960e-05
|
|
53 8.86390 0.00000
|
|
54 8.99790 0.00000
|
|
55 8.99906 0.00000
|
|
56 8.99926 0.00000
|
|
57 9.00035 0.00000
|
|
58 9.12074 0.00000
|
|
|
|
6/18 kpoint (Cartesian) = 0.0327060 0.00000 0.0490591 (5398 pws)
|
|
1 -2.51093 0.125000
|
|
2 -2.50758 0.125000
|
|
3 -1.38992 0.125000
|
|
4 -1.38657 0.125000
|
|
5 -0.278106 0.125000
|
|
6 -0.276843 0.125000
|
|
7 -0.274743 0.125000
|
|
8 -0.273492 0.125000
|
|
9 0.825606 0.125000
|
|
10 0.827078 0.125000
|
|
11 0.827843 0.125000
|
|
12 0.829232 0.125000
|
|
13 0.829955 0.125000
|
|
14 0.831447 0.125000
|
|
15 1.91941 0.125000
|
|
16 1.92088 0.125000
|
|
17 3.00762 0.125000
|
|
18 3.00899 0.125000
|
|
19 3.01109 0.125000
|
|
20 3.01214 0.125000
|
|
21 3.01420 0.125000
|
|
22 3.01565 0.125000
|
|
23 4.05654 0.125000
|
|
24 4.05998 0.125000
|
|
25 4.08645 0.125000
|
|
26 4.08690 0.125000
|
|
27 4.08793 0.125000
|
|
28 4.08830 0.125000
|
|
29 5.15769 0.125000
|
|
30 5.15913 0.125000
|
|
31 5.18128 0.125000
|
|
32 5.18142 0.125000
|
|
33 5.18282 0.125000
|
|
34 5.18294 0.125000
|
|
35 5.64947 0.125000
|
|
36 5.65305 0.125000
|
|
37 6.20824 0.125000
|
|
38 6.20946 0.125000
|
|
39 6.21170 0.125000
|
|
40 6.21290 0.125000
|
|
41 6.68436 0.125000
|
|
42 6.68796 0.125000
|
|
43 6.97598 0.125000
|
|
44 6.97921 0.125000
|
|
45 7.31924 0.125000
|
|
46 7.31944 0.125000
|
|
47 7.32083 0.125000
|
|
48 7.32106 0.125000
|
|
49 8.17601 0.0130863
|
|
50 8.17924 0.0123415
|
|
51 8.38699 3.52572e-05
|
|
52 8.38876 3.29292e-05
|
|
53 8.57142 5.05175e-09
|
|
54 8.57486 4.14170e-09
|
|
55 8.77815 3.58047e-15
|
|
56 8.78183 2.67147e-15
|
|
57 9.84117 0.00000
|
|
58 9.84364 0.00000
|
|
|
|
7/18 kpoint (Cartesian) = 0.00000 0.00000 0.0327060 (5382 pws)
|
|
1 -2.65000 0.0625000
|
|
2 -2.64999 0.0625000
|
|
3 -0.420006 0.0625000
|
|
4 -0.415065 0.0625000
|
|
5 -0.414539 0.0625000
|
|
6 -0.414536 0.0625000
|
|
7 -0.414533 0.0625000
|
|
8 -0.414532 0.0625000
|
|
9 -0.414004 0.0625000
|
|
10 -0.409093 0.0625000
|
|
11 1.78197 0.0625000
|
|
12 1.78356 0.0625000
|
|
13 1.78659 0.0625000
|
|
14 1.78703 0.0625000
|
|
15 1.78881 0.0625000
|
|
16 1.78902 0.0625000
|
|
17 1.78954 0.0625000
|
|
18 1.78998 0.0625000
|
|
19 1.79153 0.0625000
|
|
20 1.79381 0.0625000
|
|
21 3.95148 0.0625000
|
|
22 3.95203 0.0625000
|
|
23 3.95484 0.0625000
|
|
24 3.95484 0.0625000
|
|
25 3.95485 0.0625000
|
|
26 3.95485 0.0625000
|
|
27 3.95766 0.0625000
|
|
28 3.95820 0.0625000
|
|
29 5.52503 0.0625000
|
|
30 5.52506 0.0625000
|
|
31 5.52506 0.0625000
|
|
32 5.52509 0.0625000
|
|
33 6.11617 0.0625000
|
|
34 6.11773 0.0625000
|
|
35 6.11796 0.0625000
|
|
36 6.11823 0.0625000
|
|
37 6.12054 0.0625000
|
|
38 6.12082 0.0625000
|
|
39 6.12103 0.0625000
|
|
40 6.12259 0.0625000
|
|
41 6.86145 0.0625000
|
|
42 6.86148 0.0625000
|
|
43 6.86148 0.0625000
|
|
44 6.86149 0.0625000
|
|
45 7.59412 0.0624999
|
|
46 7.59892 0.0624999
|
|
47 7.59939 0.0624999
|
|
48 7.59939 0.0624999
|
|
49 7.59940 0.0624999
|
|
50 7.59945 0.0624999
|
|
51 7.59987 0.0624999
|
|
52 7.60468 0.0624999
|
|
53 9.11269 0.00000
|
|
54 9.11652 0.00000
|
|
55 9.11704 0.00000
|
|
56 9.11705 0.00000
|
|
57 9.11705 0.00000
|
|
58 9.11705 0.00000
|
|
|
|
8/18 kpoint (Cartesian) = 0.0490591 0.00000 0.0327060 (5404 pws)
|
|
1 -2.50926 0.125000
|
|
2 -2.50925 0.125000
|
|
3 -1.38825 0.125000
|
|
4 -1.38824 0.125000
|
|
5 -0.275816 0.125000
|
|
6 -0.275796 0.125000
|
|
7 -0.275792 0.125000
|
|
8 -0.275790 0.125000
|
|
9 0.824891 0.125000
|
|
10 0.827650 0.125000
|
|
11 0.828899 0.125000
|
|
12 0.828900 0.125000
|
|
13 0.829043 0.125000
|
|
14 0.831811 0.125000
|
|
15 1.92013 0.125000
|
|
16 1.92013 0.125000
|
|
17 3.00777 0.125000
|
|
18 3.00829 0.125000
|
|
19 3.01317 0.125000
|
|
20 3.01317 0.125000
|
|
21 3.01339 0.125000
|
|
22 3.01392 0.125000
|
|
23 4.05814 0.125000
|
|
24 4.05825 0.125000
|
|
25 4.08737 0.125000
|
|
26 4.08737 0.125000
|
|
27 4.08741 0.125000
|
|
28 4.08754 0.125000
|
|
29 5.15816 0.125000
|
|
30 5.15832 0.125000
|
|
31 5.18211 0.125000
|
|
32 5.18212 0.125000
|
|
33 5.18222 0.125000
|
|
34 5.18237 0.125000
|
|
35 5.65123 0.125000
|
|
36 5.65126 0.125000
|
|
37 6.21057 0.125000
|
|
38 6.21058 0.125000
|
|
39 6.21058 0.125000
|
|
40 6.21059 0.125000
|
|
41 6.68616 0.125000
|
|
42 6.68617 0.125000
|
|
43 6.97760 0.125000
|
|
44 6.97760 0.125000
|
|
45 7.32013 0.125000
|
|
46 7.32014 0.125000
|
|
47 7.32015 0.125000
|
|
48 7.32016 0.125000
|
|
49 8.17762 0.0127099
|
|
50 8.17763 0.0127085
|
|
51 8.38787 3.40901e-05
|
|
52 8.38788 3.40801e-05
|
|
53 8.57314 4.57481e-09
|
|
54 8.57315 4.57257e-09
|
|
55 8.77999 3.09475e-15
|
|
56 8.77999 3.09475e-15
|
|
57 9.84238 0.00000
|
|
58 9.84239 0.00000
|
|
|
|
9/18 kpoint (Cartesian) = 0.0327060 0.00000 0.0327060 (5424 pws)
|
|
1 -2.09066 0.0625000
|
|
2 -2.08825 0.0625000
|
|
3 -2.08730 0.0625000
|
|
4 -2.08491 0.0625000
|
|
5 0.135459 0.0625000
|
|
6 0.137705 0.0625000
|
|
7 0.138856 0.0625000
|
|
8 0.139130 0.0625000
|
|
9 0.139813 0.0625000
|
|
10 0.140090 0.0625000
|
|
11 0.141234 0.0625000
|
|
12 0.143456 0.0625000
|
|
13 2.32455 0.0625000
|
|
14 2.32649 0.0625000
|
|
15 2.32838 0.0625000
|
|
16 2.32871 0.0625000
|
|
17 2.32884 0.0625000
|
|
18 2.32917 0.0625000
|
|
19 2.33104 0.0625000
|
|
20 2.33301 0.0625000
|
|
21 4.36978 0.0625000
|
|
22 4.37152 0.0625000
|
|
23 4.37224 0.0625000
|
|
24 4.37275 0.0625000
|
|
25 4.37296 0.0625000
|
|
26 4.37345 0.0625000
|
|
27 4.37416 0.0625000
|
|
28 4.37588 0.0625000
|
|
29 4.62796 0.0625000
|
|
30 4.62829 0.0625000
|
|
31 4.62905 0.0625000
|
|
32 4.63004 0.0625000
|
|
33 4.63019 0.0625000
|
|
34 4.63117 0.0625000
|
|
35 4.63202 0.0625000
|
|
36 4.63225 0.0625000
|
|
37 6.03405 0.0625000
|
|
38 6.03675 0.0625000
|
|
39 6.03764 0.0625000
|
|
40 6.04034 0.0625000
|
|
41 6.56411 0.0625000
|
|
42 6.56506 0.0625000
|
|
43 6.56613 0.0625000
|
|
44 6.56710 0.0625000
|
|
45 7.54144 0.0625000
|
|
46 7.54266 0.0625000
|
|
47 7.54405 0.0625000
|
|
48 7.54529 0.0625000
|
|
49 8.77167 2.99066e-15
|
|
50 8.77266 2.76515e-15
|
|
51 8.77281 2.73392e-15
|
|
52 8.77320 2.65066e-15
|
|
53 8.77409 2.47025e-15
|
|
54 8.77452 2.38698e-15
|
|
55 8.77467 2.35922e-15
|
|
56 8.77562 2.18922e-15
|
|
57 10.2269 0.00000
|
|
58 10.2310 0.00000
|
|
|
|
10/18 kpoint (Cartesian) = 0.00000 0.0490591 0.0490591 (5357 pws)
|
|
1 -2.93164 0.125000
|
|
2 -1.80773 0.125000
|
|
3 -1.80771 0.125000
|
|
4 -0.694356 0.125000
|
|
5 -0.692035 0.125000
|
|
6 -0.689757 0.125000
|
|
7 0.411633 0.125000
|
|
8 0.414331 0.125000
|
|
9 0.415096 0.125000
|
|
10 0.415126 0.125000
|
|
11 0.416298 0.125000
|
|
12 0.419025 0.125000
|
|
13 1.51296 0.125000
|
|
14 1.51433 0.125000
|
|
15 1.51472 0.125000
|
|
16 1.51746 0.125000
|
|
17 2.60400 0.125000
|
|
18 2.60611 0.125000
|
|
19 2.60759 0.125000
|
|
20 2.60970 0.125000
|
|
21 3.59055 0.125000
|
|
22 3.59062 0.125000
|
|
23 3.65643 0.125000
|
|
24 3.65646 0.125000
|
|
25 3.69032 0.125000
|
|
26 3.80758 0.125000
|
|
27 3.80758 0.125000
|
|
28 4.72748 0.125000
|
|
29 4.72749 0.125000
|
|
30 5.26586 0.125000
|
|
31 5.66882 0.125000
|
|
32 5.66885 0.125000
|
|
33 5.85698 0.125000
|
|
34 5.86068 0.125000
|
|
35 5.93250 0.125000
|
|
36 5.93251 0.125000
|
|
37 6.29964 0.125000
|
|
38 6.29966 0.125000
|
|
39 6.58644 0.125000
|
|
40 6.80690 0.125000
|
|
41 6.80691 0.125000
|
|
42 6.87098 0.125000
|
|
43 6.87317 0.125000
|
|
44 6.87479 0.125000
|
|
45 6.87699 0.125000
|
|
46 7.33649 0.125000
|
|
47 7.79021 0.124633
|
|
48 7.79022 0.124633
|
|
49 8.18598 0.0108867
|
|
50 8.18601 0.0108802
|
|
51 8.39205 2.89880e-05
|
|
52 8.39210 2.89288e-05
|
|
53 8.86389 0.00000
|
|
54 8.99667 0.00000
|
|
55 8.99767 0.00000
|
|
56 9.00063 0.00000
|
|
57 9.00160 0.00000
|
|
58 9.12197 0.00000
|
|
|
|
11/18 kpoint (Cartesian) = 0.0490591 0.0490591 0.0490591 (5394 pws)
|
|
1 -2.79073 0.250000
|
|
2 -1.66943 0.250000
|
|
3 -1.66773 0.250000
|
|
4 -1.66604 0.250000
|
|
5 -0.554701 0.250000
|
|
6 -0.553000 0.250000
|
|
7 -0.551311 0.250000
|
|
8 0.550647 0.250000
|
|
9 0.552649 0.250000
|
|
10 0.553219 0.250000
|
|
11 0.554995 0.250000
|
|
12 1.64840 0.250000
|
|
13 1.65012 0.250000
|
|
14 1.65128 0.250000
|
|
15 1.65128 0.250000
|
|
16 1.65243 0.250000
|
|
17 1.65416 0.250000
|
|
18 2.74038 0.250000
|
|
19 2.74113 0.250000
|
|
20 2.74186 0.250000
|
|
21 3.78896 0.250000
|
|
22 3.78968 0.250000
|
|
23 3.79037 0.250000
|
|
24 3.82221 0.250000
|
|
25 3.82393 0.250000
|
|
26 3.82569 0.250000
|
|
27 4.85426 0.250000
|
|
28 4.85590 0.250000
|
|
29 4.85721 0.250000
|
|
30 4.85722 0.250000
|
|
31 4.85849 0.250000
|
|
32 4.86016 0.250000
|
|
33 4.92022 0.250000
|
|
34 4.92102 0.250000
|
|
35 4.92174 0.250000
|
|
36 5.94215 0.250000
|
|
37 5.94390 0.250000
|
|
38 5.94566 0.250000
|
|
39 6.99921 0.250000
|
|
40 6.99968 0.250000
|
|
41 7.00112 0.250000
|
|
42 7.00112 0.250000
|
|
43 7.00256 0.250000
|
|
44 7.00301 0.250000
|
|
45 7.06082 0.250000
|
|
46 8.06661 0.113244
|
|
47 8.06732 0.112510
|
|
48 8.06859 0.111206
|
|
49 8.06859 0.111204
|
|
50 8.06986 0.109908
|
|
51 8.07057 0.109174
|
|
52 8.31016 0.00100724
|
|
53 8.31104 0.000980243
|
|
54 8.31190 0.000954354
|
|
55 9.41337 0.00000
|
|
56 9.41379 0.00000
|
|
57 9.41512 0.00000
|
|
58 9.41513 0.00000
|
|
|
|
12/18 kpoint (Cartesian) = 0.0327060 0.0490591 0.0490591 (5401 pws)
|
|
1 -2.37028 0.125000
|
|
2 -2.36693 0.125000
|
|
3 -1.25133 0.125000
|
|
4 -1.24926 0.125000
|
|
5 -1.24798 0.125000
|
|
6 -1.24591 0.125000
|
|
7 -0.138691 0.125000
|
|
8 -0.135332 0.125000
|
|
9 0.962606 0.125000
|
|
10 0.964695 0.125000
|
|
11 0.965989 0.125000
|
|
12 0.968054 0.125000
|
|
13 2.05456 0.125000
|
|
14 2.05655 0.125000
|
|
15 2.05965 0.125000
|
|
16 2.06009 0.125000
|
|
17 2.06263 0.125000
|
|
18 2.06374 0.125000
|
|
19 3.14248 0.125000
|
|
20 3.14284 0.125000
|
|
21 3.14394 0.125000
|
|
22 3.14431 0.125000
|
|
23 4.11110 0.125000
|
|
24 4.11224 0.125000
|
|
25 4.18877 0.125000
|
|
26 4.18914 0.125000
|
|
27 4.19220 0.125000
|
|
28 4.19259 0.125000
|
|
29 4.35853 0.125000
|
|
30 4.35932 0.125000
|
|
31 5.14847 0.125000
|
|
32 5.14917 0.125000
|
|
33 5.15002 0.125000
|
|
34 5.15072 0.125000
|
|
35 5.42250 0.125000
|
|
36 5.42289 0.125000
|
|
37 5.42358 0.125000
|
|
38 5.42400 0.125000
|
|
39 6.38490 0.125000
|
|
40 6.38561 0.125000
|
|
41 6.38647 0.125000
|
|
42 6.38719 0.125000
|
|
43 7.40096 0.125000
|
|
44 7.40176 0.125000
|
|
45 7.40450 0.125000
|
|
46 7.40529 0.125000
|
|
47 8.35093 0.000132249
|
|
48 8.35119 0.000131076
|
|
49 8.35128 0.000130638
|
|
50 8.35158 0.000129289
|
|
51 8.51563 1.06675e-07
|
|
52 8.51729 9.78645e-08
|
|
53 8.86004 6.93889e-18
|
|
54 8.86105 0.00000
|
|
55 8.86193 0.00000
|
|
56 8.86292 0.00000
|
|
57 9.51741 0.00000
|
|
58 9.51801 0.00000
|
|
|
|
13/18 kpoint (Cartesian) = 0.00000 0.0490591 0.0327060 (5362 pws)
|
|
1 -2.50926 0.125000
|
|
2 -2.50925 0.125000
|
|
3 -1.38826 0.125000
|
|
4 -1.38824 0.125000
|
|
5 -0.278924 0.125000
|
|
6 -0.276209 0.125000
|
|
7 -0.275372 0.125000
|
|
8 -0.272670 0.125000
|
|
9 0.825251 0.125000
|
|
10 0.827753 0.125000
|
|
11 0.828025 0.125000
|
|
12 0.828504 0.125000
|
|
13 0.829337 0.125000
|
|
14 0.832320 0.125000
|
|
15 1.92013 0.125000
|
|
16 1.92013 0.125000
|
|
17 3.00815 0.125000
|
|
18 3.00846 0.125000
|
|
19 3.01030 0.125000
|
|
20 3.01277 0.125000
|
|
21 3.01362 0.125000
|
|
22 3.01640 0.125000
|
|
23 4.05824 0.125000
|
|
24 4.05828 0.125000
|
|
25 4.08527 0.125000
|
|
26 4.08589 0.125000
|
|
27 4.08890 0.125000
|
|
28 4.08948 0.125000
|
|
29 5.15834 0.125000
|
|
30 5.15839 0.125000
|
|
31 5.18000 0.125000
|
|
32 5.18062 0.125000
|
|
33 5.18363 0.125000
|
|
34 5.18431 0.125000
|
|
35 5.65126 0.125000
|
|
36 5.65130 0.125000
|
|
37 6.20722 0.125000
|
|
38 6.21017 0.125000
|
|
39 6.21098 0.125000
|
|
40 6.21391 0.125000
|
|
41 6.68616 0.125000
|
|
42 6.68619 0.125000
|
|
43 6.97759 0.125000
|
|
44 6.97760 0.125000
|
|
45 7.31794 0.125000
|
|
46 7.31856 0.125000
|
|
47 7.32172 0.125000
|
|
48 7.32234 0.125000
|
|
49 8.17760 0.0127156
|
|
50 8.17762 0.0127095
|
|
51 8.38787 3.40925e-05
|
|
52 8.38787 3.40917e-05
|
|
53 8.57308 4.59116e-09
|
|
54 8.57314 4.57543e-09
|
|
55 8.77999 3.09475e-15
|
|
56 8.78008 3.07393e-15
|
|
57 9.84239 0.00000
|
|
58 9.84241 0.00000
|
|
|
|
14/18 kpoint (Cartesian) = 0.0490591 0.0490591 0.0327060 (5400 pws)
|
|
1 -2.36861 0.250000
|
|
2 -2.36860 0.250000
|
|
3 -1.25086 0.250000
|
|
4 -1.24878 0.250000
|
|
5 -1.24845 0.250000
|
|
6 -1.24639 0.250000
|
|
7 -0.137015 0.250000
|
|
8 -0.137009 0.250000
|
|
9 0.963093 0.250000
|
|
10 0.965177 0.250000
|
|
11 0.965508 0.250000
|
|
12 0.967582 0.250000
|
|
13 2.05549 0.250000
|
|
14 2.05620 0.250000
|
|
15 2.06064 0.250000
|
|
16 2.06103 0.250000
|
|
17 2.06138 0.250000
|
|
18 2.06248 0.250000
|
|
19 3.14210 0.250000
|
|
20 3.14220 0.250000
|
|
21 3.14457 0.250000
|
|
22 3.14467 0.250000
|
|
23 4.11169 0.250000
|
|
24 4.11170 0.250000
|
|
25 4.18983 0.250000
|
|
26 4.19051 0.250000
|
|
27 4.19084 0.250000
|
|
28 4.19150 0.250000
|
|
29 4.35891 0.250000
|
|
30 4.35894 0.250000
|
|
31 5.14802 0.250000
|
|
32 5.14876 0.250000
|
|
33 5.15043 0.250000
|
|
34 5.15119 0.250000
|
|
35 5.42132 0.250000
|
|
36 5.42259 0.250000
|
|
37 5.42387 0.250000
|
|
38 5.42516 0.250000
|
|
39 6.38501 0.250000
|
|
40 6.38593 0.250000
|
|
41 6.38616 0.250000
|
|
42 6.38708 0.250000
|
|
43 7.40193 0.250000
|
|
44 7.40303 0.250000
|
|
45 7.40323 0.250000
|
|
46 7.40433 0.250000
|
|
47 8.35028 0.000270578
|
|
48 8.35038 0.000269598
|
|
49 8.35211 0.000253788
|
|
50 8.35221 0.000252930
|
|
51 8.51644 2.04573e-07
|
|
52 8.51646 2.04352e-07
|
|
53 8.86110 0.00000
|
|
54 8.86139 0.00000
|
|
55 8.86158 0.00000
|
|
56 8.86185 0.00000
|
|
57 9.51727 0.00000
|
|
58 9.51739 0.00000
|
|
|
|
15/18 kpoint (Cartesian) = 0.0327060 0.0490591 0.0327060 (5386 pws)
|
|
1 -1.95039 0.125000
|
|
2 -1.94798 0.125000
|
|
3 -1.94702 0.125000
|
|
4 -1.94464 0.125000
|
|
5 -0.833575 0.125000
|
|
6 -0.831175 0.125000
|
|
7 -0.830217 0.125000
|
|
8 -0.827827 0.125000
|
|
9 1.37420 0.125000
|
|
10 1.37664 0.125000
|
|
11 1.37760 0.125000
|
|
12 1.38000 0.125000
|
|
13 2.46029 0.125000
|
|
14 2.46222 0.125000
|
|
15 2.46411 0.125000
|
|
16 2.46444 0.125000
|
|
17 2.46457 0.125000
|
|
18 2.46490 0.125000
|
|
19 2.46678 0.125000
|
|
20 2.46874 0.125000
|
|
21 3.54211 0.125000
|
|
22 3.54408 0.125000
|
|
23 3.54596 0.125000
|
|
24 3.54629 0.125000
|
|
25 3.54644 0.125000
|
|
26 3.54677 0.125000
|
|
27 3.54864 0.125000
|
|
28 3.55062 0.125000
|
|
29 4.58525 0.125000
|
|
30 4.58781 0.125000
|
|
31 4.58869 0.125000
|
|
32 4.59126 0.125000
|
|
33 5.71549 0.125000
|
|
34 5.71734 0.125000
|
|
35 5.71946 0.125000
|
|
36 5.71973 0.125000
|
|
37 5.71986 0.125000
|
|
38 5.72012 0.125000
|
|
39 5.72222 0.125000
|
|
40 5.72410 0.125000
|
|
41 6.77002 0.125000
|
|
42 6.77135 0.125000
|
|
43 6.77155 0.125000
|
|
44 6.77287 0.125000
|
|
45 7.84174 0.123345
|
|
46 7.84302 0.123288
|
|
47 7.84339 0.123271
|
|
48 7.84467 0.123212
|
|
49 8.84462 1.38778e-17
|
|
50 8.84721 1.38778e-17
|
|
51 8.84929 6.93889e-18
|
|
52 8.84953 6.93889e-18
|
|
53 8.84965 6.93889e-18
|
|
54 8.84989 6.93889e-18
|
|
55 8.85196 6.93889e-18
|
|
56 8.85455 6.93889e-18
|
|
57 9.17495 0.00000
|
|
58 9.17705 0.00000
|
|
|
|
16/18 kpoint (Cartesian) = 0.00000 0.0327060 0.0327060 (5378 pws)
|
|
1 -2.08781 0.0312500
|
|
2 -2.08778 0.0312500
|
|
3 -2.08778 0.0312500
|
|
4 -2.08777 0.0312500
|
|
5 0.133929 0.0312500
|
|
6 0.138757 0.0312500
|
|
7 0.138757 0.0312500
|
|
8 0.139346 0.0312500
|
|
9 0.139600 0.0312500
|
|
10 0.140186 0.0312500
|
|
11 0.140186 0.0312500
|
|
12 0.145011 0.0312500
|
|
13 2.32875 0.0312500
|
|
14 2.32876 0.0312500
|
|
15 2.32876 0.0312500
|
|
16 2.32877 0.0312500
|
|
17 2.32877 0.0312500
|
|
18 2.32877 0.0312500
|
|
19 2.32878 0.0312500
|
|
20 2.32878 0.0312500
|
|
21 4.37124 0.0312500
|
|
22 4.37124 0.0312500
|
|
23 4.37277 0.0312500
|
|
24 4.37285 0.0312500
|
|
25 4.37286 0.0312500
|
|
26 4.37287 0.0312500
|
|
27 4.37445 0.0312500
|
|
28 4.37445 0.0312500
|
|
29 4.62831 0.0312500
|
|
30 4.62831 0.0312500
|
|
31 4.63011 0.0312500
|
|
32 4.63011 0.0312500
|
|
33 4.63011 0.0312500
|
|
34 4.63020 0.0312500
|
|
35 4.63193 0.0312500
|
|
36 4.63193 0.0312500
|
|
37 6.03719 0.0312500
|
|
38 6.03719 0.0312500
|
|
39 6.03719 0.0312500
|
|
40 6.03725 0.0312500
|
|
41 6.56560 0.0312500
|
|
42 6.56561 0.0312500
|
|
43 6.56561 0.0312500
|
|
44 6.56561 0.0312500
|
|
45 7.54332 0.0312500
|
|
46 7.54335 0.0312500
|
|
47 7.54335 0.0312500
|
|
48 7.54336 0.0312500
|
|
49 8.77117 1.55605e-15
|
|
50 8.77117 1.55605e-15
|
|
51 8.77171 1.49013e-15
|
|
52 8.77283 1.36523e-15
|
|
53 8.77450 1.19522e-15
|
|
54 8.77561 1.09635e-15
|
|
55 8.77614 1.05124e-15
|
|
56 8.77614 1.05124e-15
|
|
57 10.2330 0.00000
|
|
58 10.2330 0.00000
|
|
|
|
17/18 kpoint (Cartesian) = 0.0490591 0.0327060 0.0327060 (5408 pws)
|
|
1 -1.94754 0.0625000
|
|
2 -1.94750 0.0625000
|
|
3 -1.94750 0.0625000
|
|
4 -1.94750 0.0625000
|
|
5 -0.830697 0.0625000
|
|
6 -0.830697 0.0625000
|
|
7 -0.830696 0.0625000
|
|
8 -0.830695 0.0625000
|
|
9 1.37711 0.0625000
|
|
10 1.37711 0.0625000
|
|
11 1.37711 0.0625000
|
|
12 1.37712 0.0625000
|
|
13 2.46448 0.0625000
|
|
14 2.46448 0.0625000
|
|
15 2.46448 0.0625000
|
|
16 2.46450 0.0625000
|
|
17 2.46451 0.0625000
|
|
18 2.46451 0.0625000
|
|
19 2.46451 0.0625000
|
|
20 2.46451 0.0625000
|
|
21 3.54624 0.0625000
|
|
22 3.54624 0.0625000
|
|
23 3.54636 0.0625000
|
|
24 3.54636 0.0625000
|
|
25 3.54637 0.0625000
|
|
26 3.54637 0.0625000
|
|
27 3.54648 0.0625000
|
|
28 3.54648 0.0625000
|
|
29 4.58825 0.0625000
|
|
30 4.58825 0.0625000
|
|
31 4.58825 0.0625000
|
|
32 4.58830 0.0625000
|
|
33 5.71945 0.0625000
|
|
34 5.71945 0.0625000
|
|
35 5.71979 0.0625000
|
|
36 5.71980 0.0625000
|
|
37 5.71980 0.0625000
|
|
38 5.71980 0.0625000
|
|
39 5.72013 0.0625000
|
|
40 5.72013 0.0625000
|
|
41 6.77144 0.0625000
|
|
42 6.77144 0.0625000
|
|
43 6.77144 0.0625000
|
|
44 6.77145 0.0625000
|
|
45 7.84320 0.0616399
|
|
46 7.84320 0.0616399
|
|
47 7.84321 0.0616398
|
|
48 7.84321 0.0616398
|
|
49 8.84917 3.46945e-18
|
|
50 8.84917 3.46945e-18
|
|
51 8.84954 3.46945e-18
|
|
52 8.84958 3.46945e-18
|
|
53 8.84959 3.46945e-18
|
|
54 8.84959 3.46945e-18
|
|
55 8.85001 3.46945e-18
|
|
56 8.85001 3.46945e-18
|
|
57 9.17767 0.00000
|
|
58 9.17767 0.00000
|
|
|
|
18/18 kpoint (Cartesian) = 0.0327060 0.0327060 0.0327060 (5414 pws)
|
|
1 -1.53273 0.0312500
|
|
2 -1.52825 0.0312500
|
|
3 -1.52825 0.0312500
|
|
4 -1.52792 0.0312500
|
|
5 -1.52729 0.0312500
|
|
6 -1.52697 0.0312500
|
|
7 -1.52697 0.0312500
|
|
8 -1.52252 0.0312500
|
|
9 2.86036 0.0312500
|
|
10 2.86681 0.0312500
|
|
11 2.86681 0.0312500
|
|
12 2.87035 0.0312500
|
|
13 2.87044 0.0312500
|
|
14 2.87056 0.0312500
|
|
15 2.87093 0.0312500
|
|
16 2.87093 0.0312500
|
|
17 2.87103 0.0312500
|
|
18 2.87109 0.0312500
|
|
19 2.87109 0.0312500
|
|
20 2.87116 0.0312500
|
|
21 2.87123 0.0312500
|
|
22 2.87131 0.0312500
|
|
23 2.87131 0.0312500
|
|
24 2.87137 0.0312500
|
|
25 2.87146 0.0312500
|
|
26 2.87146 0.0312500
|
|
27 2.87184 0.0312500
|
|
28 2.87195 0.0312500
|
|
29 2.87204 0.0312500
|
|
30 2.87557 0.0312500
|
|
31 2.87557 0.0312500
|
|
32 2.88205 0.0312500
|
|
33 7.17086 0.0312500
|
|
34 7.17086 0.0312500
|
|
35 7.17306 0.0312500
|
|
36 7.17488 0.0312500
|
|
37 7.17650 0.0312500
|
|
38 7.17701 0.0312500
|
|
39 7.17701 0.0312500
|
|
40 7.17705 0.0312500
|
|
41 7.17723 0.0312500
|
|
42 7.17725 0.0312500
|
|
43 7.17725 0.0312500
|
|
44 7.17727 0.0312500
|
|
45 7.17739 0.0312500
|
|
46 7.17741 0.0312500
|
|
47 7.17741 0.0312500
|
|
48 7.17742 0.0312500
|
|
49 7.17759 0.0312500
|
|
50 7.17764 0.0312500
|
|
51 7.17764 0.0312500
|
|
52 7.17816 0.0312500
|
|
53 7.17976 0.0312500
|
|
54 7.18161 0.0312500
|
|
55 7.18378 0.0312500
|
|
56 7.18378 0.0312500
|
|
57 11.4195 0.00000
|
|
58 11.4197 0.00000
|
|
|
|
EFERMI = 8.055243368875701 eV
|
|
OUT.ABACUS/ final etot is -2016.971709072315 eV
|
|
correction force for each atom along direction 1 is -4.81608e-07
|
|
correction force for each atom along direction 2 is 9.76300e-09
|
|
correction force for each atom along direction 3 is 4.35275e-09
|
|
|
|
><><><><><><><><><><><><><><><><><><><><><><
|
|
|
|
TOTAL-FORCE (eV/Angstrom)
|
|
|
|
><><><><><><><><><><><><><><><><><><><><><><
|
|
|
|
atom x y z
|
|
Al1 -0.049352590 0 0
|
|
Al2 +0.0021020094 0 0
|
|
Al3 -0.0012176302 0 0
|
|
Al4 +0.00071563422 0 0
|
|
Al5 -0.0012176302 0 0
|
|
Al6 +0.00071563422 0 0
|
|
Al7 -0.0020298652 0 0
|
|
Al8 +0.0015348267 0 0
|
|
Al9 +0.0071358330 +0.0067554795 0
|
|
Al10 +0.0069649910 -0.0065265932 0
|
|
Al11 +0.0071358330 -0.0067554795 0
|
|
Al12 +0.0069649910 +0.0065265932 0
|
|
Al13 +0.00028142598 -0.00093719849 0
|
|
Al14 +0.00027929553 +0.00094984149 0
|
|
Al15 +0.00028142598 +0.00093719849 0
|
|
Al16 +0.00027929553 -0.00094984149 0
|
|
Al17 +0.0071358330 0 +0.0067554795
|
|
Al18 +0.0069649910 0 -0.0065265932
|
|
Al19 +0.00028142598 0 -0.00093719849
|
|
Al20 +0.00027929553 0 +0.00094984149
|
|
Al21 +0.0071358330 0 -0.0067554795
|
|
Al22 +0.0069649910 0 +0.0065265932
|
|
Al23 +0.00028142598 0 +0.00093719849
|
|
Al24 +0.00027929553 0 -0.00094984149
|
|
Al25 -0.0024694104 -2.2375021e-05 -2.2375021e-05
|
|
Al26 -4.7323164e-06 -8.4123946e-07 -8.4123946e-07
|
|
Al27 -0.0024694104 +2.2375021e-05 -2.2375021e-05
|
|
Al28 -4.7323164e-06 +8.4123946e-07 -8.4123946e-07
|
|
Al29 -0.0024694104 -2.2375021e-05 +2.2375021e-05
|
|
Al30 -4.7323164e-06 -8.4123946e-07 +8.4123946e-07
|
|
Al31 -0.0024694104 +2.2375021e-05 +2.2375021e-05
|
|
Al32 -4.7323164e-06 +8.4123946e-07 +8.4123946e-07
|
|
|
|
|
|
><><><><><><><><><><><><><><><><><><><><><><
|
|
|
|
TOTAL-STRESS (KBAR)
|
|
|
|
><><><><><><><><><><><><><><><><><><><><><><
|
|
|
|
-0.525681 +0.000000 +0.000000
|
|
+0.000000 -0.526094 +0.000000
|
|
+0.000000 +0.000000 -0.526094
|
|
TOTAL-PRESSURE: -0.525957 KBAR
|
|
|
|
|
|
--------------------------------------------
|
|
!FINAL_ETOT_IS -2016.9717090723152069 eV
|
|
--------------------------------------------
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|CLASS_NAME---------|NAME---------------|TIME(Sec)-----|CALLS----|AVG------|PER%-------
|
|
total +478.91245 13 +36.84 +100.00%
|
|
Run_lcao lcao_line +478.89047 1 +478.89 +100.00%
|
|
Potential init_pot +0.20930 2 +0.10 +0.04%
|
|
PW_Basis recip2real +0.22177 101 +0.00 +0.05%
|
|
PW_Basis gathers_scatterp +0.10299 101 +0.00 +0.02%
|
|
Potential v_of_rho +0.96207 17 +0.06 +0.20%
|
|
XC_Functional v_xc +0.96289 19 +0.05 +0.20%
|
|
PW_Basis real2recip +0.27633 150 +0.00 +0.06%
|
|
PW_Basis gatherp_scatters +0.11840 150 +0.00 +0.02%
|
|
ORB_control read_orb_first +0.21339 1 +0.21 +0.04%
|
|
LCAO_Orbitals Read_Orbitals +0.21339 1 +0.21 +0.04%
|
|
NOrbital_Lm extra_uniform +0.15193 8 +0.02 +0.03%
|
|
Mathzone_Add1 Uni_Deriv_Phi +0.14416 8 +0.02 +0.03%
|
|
ORB_control set_orb_tables +2.36564 1 +2.37 +0.49%
|
|
ORB_gen_tables gen_tables +2.36564 1 +2.37 +0.49%
|
|
ORB_table_phi init_Table +1.50608 1 +1.51 +0.31%
|
|
ORB_table_phi cal_ST_Phi12_R +1.49307 186 +0.01 +0.31%
|
|
ORB_table_beta init_Table_Beta +0.49308 1 +0.49 +0.10%
|
|
ORB_table_beta VNL_PhiBeta_R +0.49051 72 +0.01 +0.10%
|
|
LOOP_ions opt_ions +475.89186 1 +475.89 +99.37%
|
|
ESolver_KS_LCAO Run +407.94169 1 +407.94 +85.18%
|
|
ESolver_KS_LCAO beforescf +2.19436 1 +2.19 +0.46%
|
|
ESolver_KS_LCAO set_matrix_grid +0.23403 1 +0.23 +0.05%
|
|
Grid_Technique init +0.17127 1 +0.17 +0.04%
|
|
Grid_Driver Find_atom +0.29418 19712 +0.00 +0.06%
|
|
LCAO_Hamilt set_lcao_matrices +1.67194 1 +1.67 +0.35%
|
|
LCAO_gen_fixedH calculate_S_no +0.23734 1 +0.24 +0.05%
|
|
LCAO_gen_fixedHbuild_Nonlocal_mu_new +4.16352 2 +2.08 +0.87%
|
|
ORB_gen_tables snap_psibeta_half +0.32988 58080 +0.00 +0.07%
|
|
H_Ewald_pw compute_ewald +0.11569 1 +0.12 +0.02%
|
|
Symmetry rho_symmetry +0.41390 16 +0.03 +0.09%
|
|
HSolverLCAO solve +404.14297 15 +26.94 +84.39%
|
|
HamiltLCAO each_k +173.48652 270 +0.64 +36.23%
|
|
Gint_interface cal_gint +350.59448 31 +11.31 +73.21%
|
|
HamiltLCAO H_k +27.68803 135 +0.21 +5.78%
|
|
LCAO_Hamilt calculate_Hk +20.96849 270 +0.08 +4.38%
|
|
Gint_k folding_vl_k +13.01888 270 +0.05 +2.72%
|
|
Gint_k Distri +9.62143 270 +0.04 +2.01%
|
|
LCAO_nnr folding_fixedH +7.77572 270 +0.03 +1.62%
|
|
Efficience H_k +24.59827 135 +0.18 +5.14%
|
|
DiagoElpa elpa_solve +31.03684 270 +0.11 +6.48%
|
|
ElecStateLCAO psiToRho +178.04542 15 +11.87 +37.18%
|
|
Local_Orbital_wfc wfc_2d_to_grid +0.14392 270 +0.00 +0.03%
|
|
LCAO_Charge cal_dk_k +26.97633 15 +1.80 +5.63%
|
|
Charge mix_rho +0.17432 14 +0.01 +0.04%
|
|
LOOP_ions force_stress +67.94721 1 +67.95 +14.19%
|
|
Force_Stress_LCAO getForceStress +67.94692 1 +67.95 +14.19%
|
|
Force_LCAO_k ftable_k +67.54899 1 +67.55 +14.10%
|
|
Force_LCAO_k allocate_k +4.92566 1 +4.93 +1.03%
|
|
Force_LCAO_k cal_foverlap_k +0.49157 1 +0.49 +0.10%
|
|
Force_LCAO_k cal_edm_2d +0.46163 1 +0.46 +0.10%
|
|
Local_Orbital_Charge cal_dm_R +0.10869 1 +0.11 +0.02%
|
|
Force_LCAO_k cal_fvl_dphi_k +29.30986 1 +29.31 +6.12%
|
|
Force_LCAO_kcal_fvnl_dbeta_k_new +32.50637 1 +32.51 +6.79%
|
|
----------------------------------------------------------------------------------------
|
|
|
|
CLASS_NAME---------|NAME---------------|MEMORY(MB)--------
|
|
+2311.0377
|
|
ORB_table_phi Jl(x) +123.6646
|
|
LocalOrbital_Charge Density_Matrix +37.9307
|
|
allocate_pvpR pvpR_reduced +37.9307
|
|
stress_lo dSR +29.5115
|
|
force_lo dS +14.7557
|
|
force_lo dTVNL +14.7557
|
|
Charge_Pulay Rrho +5.9326
|
|
Charge_Pulay dRrho +5.1910
|
|
Charge_Pulay drho +5.1910
|
|
Force_LCAO_k dm2d +4.9186
|
|
Grid_Meshcell index2normal +4.5434
|
|
Grid_Meshcell index2ucell +4.5434
|
|
ORB_table_phi Table_SR&TR +3.9160
|
|
init_meshball meshball_pos +2.8398
|
|
atoms_on_grid which_atom +2.0194
|
|
atoms_on_grid which_bigcell +2.0194
|
|
atoms_on_grid which_unitcell +2.0194
|
|
----------------------------------------------------------
|
|
|
|
Start Time : Mon Jul 18 11:02:22 2022
|
|
Finish Time : Mon Jul 18 11:10:21 2022
|
|
Total Time : 0 h 7 mins 59 secs
|