mirror of https://gitlab.com/QEF/q-e.git
624 lines
26 KiB
Plaintext
624 lines
26 KiB
Plaintext
MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
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MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
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MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
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MPI startup(): Warning: I_MPI_PMI_LIBRARY will be ignored since the hydra process manager was found
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Program PWSCF v.7.2 starts on 7Dec2023 at 19: 1:43
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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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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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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 4 processors
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MPI processes distributed on 1 nodes
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38325 MiB available memory on the printing compute node when the environment starts
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Waiting for input...
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Reading input from standard input
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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Atomic positions and unit cell read from directory:
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./BAs.save/
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R & G space division: proc/nbgrp/npool/nimage = 4
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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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 112 112 34 1604 1604 266
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Max 113 113 35 1607 1607 267
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Sum 451 451 139 6423 6423 1067
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 9.1100 a.u.
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unit-cell volume = 189.0145 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 14
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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Exchange-correlation= SLA PZ NOGX NOGC
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( 1 1 0 0 0 0 0)
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celldm(1)= 9.110000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for B read from file:
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../../pseudo/B.pz-vbc.UPF
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MD5 check sum: 57e6d61f6735028425feb5bdf19679fb
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Pseudo is Norm-conserving, Zval = 3.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 157 points, 1 beta functions with:
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l(1) = 0
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PseudoPot. # 2 for As read from file:
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../../pseudo/As.pz-bhs.UPF
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MD5 check sum: 2c53d8691f3db84e0fbdf898b12bc293
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Pseudo is Norm-conserving, Zval = 5.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 525 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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B 3.00 10.81000 B ( 1.00)
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As 5.00 74.92200 As( 1.00)
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24 Sym. Ops. (no inversion) found (18 have fractional translation)
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s frac. trans.
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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 ) f =( 0.0000000 )
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( 1 0 -1 ) ( 0.0000000 )
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( 0 0 -1 ) ( 0.5000000 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 )
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( -1 0 1 ) ( 0.0000000 )
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( -1 1 0 ) ( 0.0000000 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 0 -1 1 ) f =( 0.0000000 )
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( 0 -1 0 ) ( 0.5000000 )
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( 1 -1 0 ) ( 0.0000000 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 5 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s( 5) = ( -1 0 1 ) f =( 0.5000000 )
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( -1 1 0 ) ( 0.0000000 )
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( -1 0 0 ) ( 0.0000000 )
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cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 6 120 deg rotation - cart. axis [-1,1,1]
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cryst. s( 6) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s( 6) = ( 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 = 7 120 deg rotation - cart. axis [1,1,-1]
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cryst. s( 7) = ( 1 0 -1 ) f =( 0.0000000 )
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( 0 0 -1 ) ( 0.0000000 )
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( 0 1 -1 ) ( 0.5000000 )
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cart. s( 7) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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isym = 8 120 deg rotation - cart. axis [1,-1,1]
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cryst. s( 8) = ( 0 -1 0 ) f =( 0.0000000 )
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( 1 -1 0 ) ( 0.5000000 )
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( 0 -1 1 ) ( 0.0000000 )
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cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 9 120 deg rotation - cart. axis [1,1,1]
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cryst. s( 9) = ( 0 0 -1 ) f =( 0.0000000 )
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( 0 1 -1 ) ( 0.0000000 )
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( 1 0 -1 ) ( 0.5000000 )
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cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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isym = 10 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(10) = ( -1 1 0 ) f =( 0.5000000 )
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( -1 0 0 ) ( 0.0000000 )
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( -1 0 1 ) ( 0.0000000 )
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cart. s(10) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 11 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(11) = ( 0 0 1 )
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( 1 0 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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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 12 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 )
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( 0 -1 1 ) ( 0.5000000 )
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( 0 -1 0 ) ( 0.0000000 )
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cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 13 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(13) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(13) = ( 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 = 14 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(14) = ( 1 0 -1 ) f =( 0.0000000 )
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( 0 1 -1 ) ( 0.0000000 )
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( 0 0 -1 ) ( 0.5000000 )
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cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(15) = ( 0 -1 0 ) f =( 0.0000000 )
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( 0 -1 1 ) ( 0.5000000 )
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( 1 -1 0 ) ( 0.0000000 )
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cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(16) = ( -1 0 1 ) f =( 0.5000000 )
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( -1 0 0 ) ( 0.0000000 )
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( -1 1 0 ) ( 0.0000000 )
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cart. s(16) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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isym = 17 inv. 180 deg rotation - cart. axis [1,0,1]
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cryst. s(17) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(17) = ( 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 = 18 inv. 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(18) = ( -1 0 0 ) f =( 0.5000000 )
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( -1 1 0 ) ( 0.0000000 )
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( -1 0 1 ) ( 0.0000000 )
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cart. s(18) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 19 inv. 90 deg rotation - cart. axis [0,1,0]
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cryst. s(19) = ( 0 -1 1 ) f =( 0.0000000 )
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( 1 -1 0 ) ( 0.5000000 )
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( 0 -1 0 ) ( 0.0000000 )
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cart. s(19) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( 1.0000000 0.0000000 0.0000000 ) ( 0.2500000 )
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isym = 20 inv. 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(20) = ( 0 1 -1 ) f =( 0.0000000 )
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( 0 0 -1 ) ( 0.0000000 )
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( 1 0 -1 ) ( 0.5000000 )
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cart. s(20) = ( 0.0000000 0.0000000 1.0000000 ) f =( -0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 )
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isym = 21 inv. 180 deg rotation - cart. axis [0,1,1]
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cryst. s(21) = ( 1 -1 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( 0.5000000 )
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( 0 -1 1 ) ( 0.0000000 )
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cart. s(21) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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isym = 22 inv. 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(22) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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cart. s(22) = ( 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 = 23 inv. 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(23) = ( 0 0 -1 ) f =( 0.0000000 )
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( 1 0 -1 ) ( 0.0000000 )
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( 0 1 -1 ) ( 0.5000000 )
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cart. s(23) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.2500000 )
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( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 )
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isym = 24 inv. 90 deg rotation - cart. axis [1,0,0]
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cryst. s(24) = ( -1 1 0 ) f =( 0.5000000 )
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( -1 0 1 ) ( 0.0000000 )
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( -1 0 0 ) ( 0.0000000 )
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cart. s(24) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.2500000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( 0.2500000 )
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point group T_d (-43m)
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there are 5 classes
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the character table:
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E 8C3 3C2 6S4 6s_d
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A_1 1.00 1.00 1.00 1.00 1.00
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A_2 1.00 1.00 1.00 -1.00 -1.00
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E 2.00 -1.00 2.00 0.00 0.00
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T_1 3.00 0.00 -1.00 1.00 -1.00
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T_2 3.00 0.00 -1.00 -1.00 1.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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8C3 5 7 8 6 12 9 10 11
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120 deg rotation - cart. axis [-1,-1,-1]
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3C2 2 3 4
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180 deg rotation - cart. axis [0,0,1]
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6S4 15 16 20 19 23 24
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inv. 90 deg rotation - cart. axis [0,0,-1]
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6s_d 13 14 17 18 21 22
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inv. 180 deg rotation - cart. axis [1,1,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 B tau( 1) = ( -0.1250000 0.1250000 0.1250000 )
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2 As tau( 2) = ( 0.1250000 -0.1250000 -0.1250000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 B tau( 1) = ( 0.1250000 0.1250000 0.1250000 )
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2 As tau( 2) = ( -0.1250000 -0.1250000 -0.1250000 )
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number of k points= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.2500000
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k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
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k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.2500000
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k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.2500000
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k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.2500000
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k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.2500000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.2500000
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k( 3) = ( 0.0000000 0.5000000 0.0000000), wk = 0.2500000
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k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.2500000
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k( 5) = ( 0.5000000 0.0000000 0.0000000), wk = 0.2500000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.2500000
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k( 7) = ( 0.5000000 0.5000000 0.0000000), wk = 0.2500000
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k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
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Dense grid: 6423 G-vectors FFT dimensions: ( 30, 30, 30)
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Dynamical RAM for wfc: 0.04 MB
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Dynamical RAM for wfc (w. buffer): 0.04 MB
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Dynamical RAM for str. fact: 0.05 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.02 MB
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Dynamical RAM for qrad: 0.17 MB
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Dynamical RAM for rho,v,vnew: 0.24 MB
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Dynamical RAM for G-vectors: 0.10 MB
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Dynamical RAM for h,s,v(r/c): 0.04 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 0.09 MB
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Dynamical RAM for hpsi: 0.09 MB
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Dynamical RAM for wfcinit/wfcrot: 0.09 MB
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Estimated static dynamical RAM per process > 0.97 MB
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Estimated max dynamical RAM per process > 1.18 MB
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Estimated total dynamical RAM > 4.72 MB
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The potential is recalculated from file :
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./BAs.save/charge-density
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Starting wfcs are 8 randomized atomic wfcs + 6 random wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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Computing kpt #: 1 of 8
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total cpu time spent up to now is 0.2 secs
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Computing kpt #: 2 of 8
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total cpu time spent up to now is 0.2 secs
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Computing kpt #: 3 of 8
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total cpu time spent up to now is 0.2 secs
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Computing kpt #: 4 of 8
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total cpu time spent up to now is 0.3 secs
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Computing kpt #: 5 of 8
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total cpu time spent up to now is 0.3 secs
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Computing kpt #: 6 of 8
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total cpu time spent up to now is 0.4 secs
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Computing kpt #: 7 of 8
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total cpu time spent up to now is 0.5 secs
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Computing kpt #: 8 of 8
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total cpu time spent up to now is 0.5 secs
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ethr = 1.25E-08, avg # of iterations = 20.5
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total cpu time spent up to now is 0.5 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 869 PWs) bands (ev):
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-7.0116 8.0718 8.0718 8.0718 11.2812 11.2812 11.2812 12.8583
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17.6635 21.0031 21.0031 22.4610 22.4610 22.4610
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k =-0.5000 0.5000-0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
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20.7487 22.4033 22.4033 23.0660 25.2555 25.2555
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k = 0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
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20.7487 22.4033 22.4033 23.0660 25.2555 25.2555
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k = 0.0000 1.0000 0.0000 ( 790 PWs) bands (ev):
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-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
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20.9720 23.8233 25.5661 25.5661 26.5656 28.2832
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k =-0.5000-0.5000 0.5000 ( 796 PWs) bands (ev):
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-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
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20.7487 22.4033 22.4033 23.0660 25.2555 25.2555
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occupation numbers
|
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k =-1.0000 0.0000 0.0000 ( 790 PWs) bands (ev):
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-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
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20.9720 23.8233 25.5661 25.5661 26.5656 28.2832
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occupation numbers
|
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k = 0.0000 0.0000 1.0000 ( 790 PWs) bands (ev):
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|
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-3.0689 -0.2352 4.1228 4.1228 9.4420 9.4719 18.9920 18.9920
|
|
20.9720 23.8233 25.5661 25.5661 26.5656 28.2832
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|
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occupation numbers
|
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1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k =-0.5000 0.5000 0.5000 ( 796 PWs) bands (ev):
|
|
|
|
-4.2921 -0.5321 6.3302 6.3302 10.7519 12.7414 12.7414 16.8964
|
|
20.7487 22.4033 22.4033 23.0660 25.2555 25.2555
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|
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occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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highest occupied, lowest unoccupied level (ev): 8.0718 9.4420
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Writing all to output data dir ./BAs.save/ :
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XML data file, pseudopotentials, collected wavefunctions
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init_run : 0.02s CPU 0.03s WALL ( 1 calls)
|
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electrons : 0.40s CPU 0.41s WALL ( 1 calls)
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Called by init_run:
|
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wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
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wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
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wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 8 calls)
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potinit : 0.00s CPU 0.00s WALL ( 1 calls)
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hinit0 : 0.01s CPU 0.02s WALL ( 1 calls)
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Called by electrons:
|
|
c_bands : 0.40s CPU 0.41s WALL ( 1 calls)
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|
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
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|
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
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|
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
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Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
init_us_2:cp : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
cegterg : 0.37s CPU 0.38s WALL ( 11 calls)
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Called by sum_band:
|
|
|
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Called by *egterg:
|
|
cdiaghg : 0.06s CPU 0.06s WALL ( 172 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 164 calls)
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|
cegterg:upda : 0.00s CPU 0.01s WALL ( 164 calls)
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|
cegterg:last : 0.01s CPU 0.01s WALL ( 132 calls)
|
|
h_psi : 0.30s CPU 0.31s WALL ( 183 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 164 calls)
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|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 183 calls)
|
|
vloc_psi : 0.30s CPU 0.30s WALL ( 183 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 183 calls)
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|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 183 calls)
|
|
fft : 0.00s CPU 0.01s WALL ( 3 calls)
|
|
fftw : 0.26s CPU 0.27s WALL ( 3644 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
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|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.48s CPU 0.51s WALL
|
|
|
|
|
|
This run was terminated on: 19: 1:44 7Dec2023
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|
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=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
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