mirror of https://gitlab.com/QEF/q-e.git
1130 lines
46 KiB
Plaintext
1130 lines
46 KiB
Plaintext
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Program PWSCF v.7.3.1 starts on 2Oct2024 at 10:53:23
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Git branch: SAWFinDEV
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Last git commit: 876a087ca20a62c5a97287dd40a506478924b648-dirty
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Last git commit date: Tue Oct 1 17:09:07 2024 +0200
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Last git commit subject: Wrong filename missing _g when reading in g space
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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 1 processors
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MPI processes distributed on 1 nodes
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14728 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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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 295 295 91 3287 3287 609
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2631 a.u.
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unit-cell volume = 270.2564 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00 (up: 4.00, down: 4.00)
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number of Kohn-Sham states= 20
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kinetic-energy cutoff = 20.0000 Ry
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charge density cutoff = 80.0000 Ry
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scf convergence threshold = 5.0E-13
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW NOGX NOGC
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( 1 4 0 0 0 0 0)
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celldm(1)= 10.263102 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 Si read from file:
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/home/gcistaro/codes/q-e-kcw/pseudo/Si.upf
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MD5 check sum: 9e2d726316af3d4752eea8ab0afbb951
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Pseudo is Norm-conserving + core correction, Zval = 4.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1510 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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atomic species valence mass pseudopotential
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Si 4.00 28.08500 Si( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Si 0.000
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48 Sym. Ops., with inversion, found (24 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 )
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( 1 0 -1 )
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( 0 0 -1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 3 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 3) = ( -1 0 0 )
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( -1 0 1 )
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( -1 1 0 )
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cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 4 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 4) = ( 0 -1 1 )
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( 0 -1 0 )
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( 1 -1 0 )
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cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 5 180 deg rotation - cart. axis [1,1,0]
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cryst. s( 5) = ( 0 -1 0 ) f =( -0.2500000 )
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( -1 0 0 ) ( -0.2500000 )
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( 0 0 -1 ) ( -0.2500000 )
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cart. s( 5) = ( 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 ) ( -0.2500000 )
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isym = 6 180 deg rotation - cart. axis [1,-1,0]
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cryst. s( 6) = ( -1 0 1 ) f =( -0.2500000 )
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( 0 -1 1 ) ( -0.2500000 )
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( 0 0 1 ) ( -0.2500000 )
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cart. s( 6) = ( 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 ) ( -0.2500000 )
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isym = 7 90 deg rotation - cart. axis [0,0,-1]
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cryst. s( 7) = ( 0 1 0 ) f =( -0.2500000 )
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( 0 1 -1 ) ( -0.2500000 )
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( -1 1 0 ) ( -0.2500000 )
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cart. s( 7) = ( 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 ) ( -0.2500000 )
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isym = 8 90 deg rotation - cart. axis [0,0,1]
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cryst. s( 8) = ( 1 0 -1 ) f =( -0.2500000 )
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( 1 0 0 ) ( -0.2500000 )
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( 1 -1 0 ) ( -0.2500000 )
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cart. s( 8) = ( 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 ) ( -0.2500000 )
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isym = 9 180 deg rotation - cart. axis [1,0,1]
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cryst. s( 9) = ( -1 0 0 ) f =( -0.2500000 )
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( 0 0 -1 ) ( -0.2500000 )
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( 0 -1 0 ) ( -0.2500000 )
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cart. s( 9) = ( 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 ) ( -0.2500000 )
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isym = 10 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(10) = ( 1 0 0 ) f =( -0.2500000 )
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( 1 -1 0 ) ( -0.2500000 )
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( 1 0 -1 ) ( -0.2500000 )
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cart. s(10) = ( 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 ) ( -0.2500000 )
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isym = 11 90 deg rotation - cart. axis [0,1,0]
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cryst. s(11) = ( 0 1 -1 ) f =( -0.2500000 )
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( -1 1 0 ) ( -0.2500000 )
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( 0 1 0 ) ( -0.2500000 )
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cart. s(11) = ( 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 ) ( -0.2500000 )
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isym = 12 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(12) = ( 0 -1 1 ) f =( -0.2500000 )
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( 0 0 1 ) ( -0.2500000 )
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( -1 0 1 ) ( -0.2500000 )
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cart. s(12) = ( 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 ) ( -0.2500000 )
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isym = 13 180 deg rotation - cart. axis [0,1,1]
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cryst. s(13) = ( -1 1 0 ) f =( -0.2500000 )
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( 0 1 0 ) ( -0.2500000 )
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( 0 1 -1 ) ( -0.2500000 )
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cart. s(13) = ( -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 ) ( -0.2500000 )
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isym = 14 180 deg rotation - cart. axis [0,1,-1]
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cryst. s(14) = ( 0 0 -1 ) f =( -0.2500000 )
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( 0 -1 0 ) ( -0.2500000 )
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( -1 0 0 ) ( -0.2500000 )
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cart. s(14) = ( -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 ) ( -0.2500000 )
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isym = 15 90 deg rotation - cart. axis [-1,0,0]
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cryst. s(15) = ( 0 0 1 ) f =( -0.2500000 )
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( -1 0 1 ) ( -0.2500000 )
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( 0 -1 1 ) ( -0.2500000 )
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cart. s(15) = ( 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 ) ( -0.2500000 )
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isym = 16 90 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( 1 -1 0 ) f =( -0.2500000 )
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( 1 0 -1 ) ( -0.2500000 )
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( 1 0 0 ) ( -0.2500000 )
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cart. s(16) = ( 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 ) ( -0.2500000 )
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isym = 17 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s(17) = ( -1 0 1 )
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( -1 1 0 )
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( -1 0 0 )
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cart. s(17) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 18 120 deg rotation - cart. axis [-1,1,1]
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cryst. s(18) = ( 0 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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cart. s(18) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 19 120 deg rotation - cart. axis [1,1,-1]
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cryst. s(19) = ( 1 0 -1 )
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( 0 0 -1 )
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( 0 1 -1 )
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cart. s(19) = ( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 20 120 deg rotation - cart. axis [1,-1,1]
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cryst. s(20) = ( 0 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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cart. s(20) = ( 0.0000000 -1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 21 120 deg rotation - cart. axis [1,1,1]
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cryst. s(21) = ( 0 0 -1 )
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( 0 1 -1 )
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( 1 0 -1 )
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cart. s(21) = ( 0.0000000 0.0000000 1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 22 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(22) = ( -1 1 0 )
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( -1 0 0 )
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( -1 0 1 )
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cart. s(22) = ( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 23 120 deg rotation - cart. axis [1,-1,-1]
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cryst. s(23) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 0 )
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cart. s(23) = ( 0.0000000 0.0000000 -1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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isym = 24 120 deg rotation - cart. axis [-1,-1,1]
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cryst. s(24) = ( 1 -1 0 )
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( 0 -1 1 )
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( 0 -1 0 )
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cart. s(24) = ( 0.0000000 0.0000000 -1.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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isym = 25 inversion
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cryst. s(25) = ( -1 0 0 ) f =( -0.2500000 )
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( 0 -1 0 ) ( -0.2500000 )
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( 0 0 -1 ) ( -0.2500000 )
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cart. s(25) = ( -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 ) ( -0.2500000 )
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isym = 26 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(26) = ( 0 -1 1 ) f =( -0.2500000 )
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( -1 0 1 ) ( -0.2500000 )
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( 0 0 1 ) ( -0.2500000 )
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cart. s(26) = ( 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 ) ( -0.2500000 )
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isym = 27 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(27) = ( 1 0 0 ) f =( -0.2500000 )
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( 1 0 -1 ) ( -0.2500000 )
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( 1 -1 0 ) ( -0.2500000 )
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cart. s(27) = ( 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 ) ( -0.2500000 )
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isym = 28 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(28) = ( 0 1 -1 ) f =( -0.2500000 )
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( 0 1 0 ) ( -0.2500000 )
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( -1 1 0 ) ( -0.2500000 )
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cart. s(28) = ( -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 ) ( -0.2500000 )
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isym = 29 inv. 180 deg rotation - cart. axis [1,1,0]
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cryst. s(29) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(29) = ( 0.0000000 -1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0]
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cryst. s(30) = ( 1 0 -1 )
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( 0 1 -1 )
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( 0 0 -1 )
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cart. s(30) = ( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(31) = ( 0 -1 0 )
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( 0 -1 1 )
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( 1 -1 0 )
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cart. s(31) = ( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 32 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(32) = ( -1 0 1 )
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( -1 0 0 )
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( -1 1 0 )
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cart. s(32) = ( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 33 inv. 180 deg rotation - cart. axis [1,0,1]
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cryst. s(33) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 0 )
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cart. s(33) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1]
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cryst. s(34) = ( -1 0 0 )
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( -1 1 0 )
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( -1 0 1 )
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cart. s(34) = ( 0.0000000 0.0000000 1.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 35 inv. 90 deg rotation - cart. axis [0,1,0]
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cryst. s(35) = ( 0 -1 1 )
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( 1 -1 0 )
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( 0 -1 0 )
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cart. s(35) = ( 0.0000000 0.0000000 -1.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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( 1.0000000 0.0000000 0.0000000 )
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isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(36) = ( 0 1 -1 )
|
|
( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
|
|
cart. s(36) = ( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
|
|
|
|
isym = 37 inv. 180 deg rotation - cart. axis [0,1,1]
|
|
|
|
cryst. s(37) = ( 1 -1 0 )
|
|
( 0 -1 0 )
|
|
( 0 -1 1 )
|
|
|
|
cart. s(37) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1]
|
|
|
|
cryst. s(38) = ( 0 0 1 )
|
|
( 0 1 0 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(38) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0]
|
|
|
|
cryst. s(39) = ( 0 0 -1 )
|
|
( 1 0 -1 )
|
|
( 0 1 -1 )
|
|
|
|
cart. s(39) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 40 inv. 90 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(40) = ( -1 1 0 )
|
|
( -1 0 1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(40) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
|
|
|
|
isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
|
|
cryst. s(41) = ( 1 0 -1 ) f =( -0.2500000 )
|
|
( 1 -1 0 ) ( -0.2500000 )
|
|
( 1 0 0 ) ( -0.2500000 )
|
|
|
|
cart. s(41) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1]
|
|
|
|
cryst. s(42) = ( 0 -1 0 ) f =( -0.2500000 )
|
|
( 0 0 -1 ) ( -0.2500000 )
|
|
( -1 0 0 ) ( -0.2500000 )
|
|
|
|
cart. s(42) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1]
|
|
|
|
cryst. s(43) = ( -1 0 1 ) f =( -0.2500000 )
|
|
( 0 0 1 ) ( -0.2500000 )
|
|
( 0 -1 1 ) ( -0.2500000 )
|
|
|
|
cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1]
|
|
|
|
cryst. s(44) = ( 0 1 0 ) f =( -0.2500000 )
|
|
( -1 1 0 ) ( -0.2500000 )
|
|
( 0 1 -1 ) ( -0.2500000 )
|
|
|
|
cart. s(44) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.2500000 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( -0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 45 inv. 120 deg rotation - cart. axis [1,1,1]
|
|
|
|
cryst. s(45) = ( 0 0 1 ) f =( -0.2500000 )
|
|
( 0 -1 1 ) ( -0.2500000 )
|
|
( -1 0 1 ) ( -0.2500000 )
|
|
|
|
cart. s(45) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1]
|
|
|
|
cryst. s(46) = ( 1 -1 0 ) f =( -0.2500000 )
|
|
( 1 0 0 ) ( -0.2500000 )
|
|
( 1 0 -1 ) ( -0.2500000 )
|
|
|
|
cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1]
|
|
|
|
cryst. s(47) = ( 0 0 -1 ) f =( -0.2500000 )
|
|
( -1 0 0 ) ( -0.2500000 )
|
|
( 0 -1 0 ) ( -0.2500000 )
|
|
|
|
cart. s(47) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 )
|
|
( 1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
( 0.0000000 -1.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1]
|
|
|
|
cryst. s(48) = ( -1 1 0 ) f =( -0.2500000 )
|
|
( 0 1 -1 ) ( -0.2500000 )
|
|
( 0 1 0 ) ( -0.2500000 )
|
|
|
|
cart. s(48) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.2500000 )
|
|
( -1.0000000 0.0000000 0.0000000 ) ( -0.2500000 )
|
|
( 0.0000000 1.0000000 0.0000000 ) ( -0.2500000 )
|
|
|
|
|
|
point group O_h (m-3m)
|
|
there are 10 classes
|
|
the character table:
|
|
|
|
E 8C3 3C2 6C4 6C2' i 8S6 3s_h 6S4 6s_d
|
|
A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A_2g 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 -1.00 -1.00
|
|
E_g 2.00 -1.00 2.00 0.00 0.00 2.00 -1.00 2.00 0.00 0.00
|
|
T_1g 3.00 0.00 -1.00 1.00 -1.00 3.00 0.00 -1.00 1.00 -1.00
|
|
T_2g 3.00 0.00 -1.00 -1.00 1.00 3.00 0.00 -1.00 -1.00 1.00
|
|
A_1u 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00
|
|
A_2u 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
|
|
E_u 2.00 -1.00 2.00 0.00 0.00 -2.00 1.00 -2.00 0.00 0.00
|
|
T_1u 3.00 0.00 -1.00 1.00 -1.00 -3.00 0.00 1.00 -1.00 1.00
|
|
T_2u 3.00 0.00 -1.00 -1.00 1.00 -3.00 0.00 1.00 1.00 -1.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
8C3 17 19 20 18 24 21 22 23
|
|
120 deg rotation - cart. axis [-1,-1,-1]
|
|
3C2 2 4 3
|
|
180 deg rotation - cart. axis [0,0,1]
|
|
6C4 7 8 15 16 12 11
|
|
90 deg rotation - cart. axis [0,0,-1]
|
|
6C2' 5 6 14 13 10 9
|
|
180 deg rotation - cart. axis [1,1,0]
|
|
i 25
|
|
inversion
|
|
8S6 41 43 44 42 48 45 46 47
|
|
inv. 120 deg rotation - cart. axis [-1,-1,-1]
|
|
3s_h 26 28 27
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
6S4 31 32 39 40 36 35
|
|
inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
6s_d 29 30 38 37 34 33
|
|
inv. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( -0.2500000 0.2500000 0.2500000 )
|
|
|
|
Crystallographic axes
|
|
|
|
site n. atom positions (cryst. coord.)
|
|
1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
|
|
|
|
number of k points= 8
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( -0.5000000 0.5000000 -0.5000000), wk = 0.1250000
|
|
k( 3) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 1.0000000 0.0000000), wk = 0.1250000
|
|
k( 5) = ( -0.5000000 -0.5000000 0.5000000), wk = 0.1250000
|
|
k( 6) = ( -1.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 7) = ( 0.0000000 0.0000000 1.0000000), wk = 0.1250000
|
|
k( 8) = ( -0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.1250000
|
|
k( 3) = ( 0.0000000 0.5000000 0.0000000), wk = 0.1250000
|
|
k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.1250000
|
|
k( 5) = ( 0.5000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.1250000
|
|
k( 7) = ( 0.5000000 0.5000000 0.0000000), wk = 0.1250000
|
|
k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.1250000
|
|
|
|
Dense grid: 3287 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Dynamical RAM for wfc: 0.12 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 2.12 MB
|
|
|
|
Dynamical RAM for str. fact: 0.05 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.22 MB
|
|
|
|
Dynamical RAM for qrad: 0.72 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.93 MB
|
|
|
|
Dynamical RAM for rhoin: 0.31 MB
|
|
|
|
Dynamical RAM for rho*nmix: 1.60 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.21 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.07 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.01 MB
|
|
|
|
Dynamical RAM for psi: 0.25 MB
|
|
|
|
Dynamical RAM for hpsi: 0.25 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.26 MB
|
|
|
|
Estimated static dynamical RAM per process > 5.30 MB
|
|
|
|
Estimated max dynamical RAM per process > 7.49 MB
|
|
Generating pointlists ...
|
|
new r_m : 0.1786 (alat units) 1.8332 (a.u.) for type 1
|
|
|
|
Initial potential from superposition of free atoms
|
|
|
|
starting charge 7.9989, renormalised to 8.0000
|
|
Starting wfcs are 8 randomized atomic wfcs + 12 random wfcs
|
|
|
|
total cpu time spent up to now is 0.1 secs
|
|
|
|
per-process dynamical memory: 33.1 Mb
|
|
|
|
Self-consistent Calculation
|
|
|
|
iteration # 1 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
86 MiB given to the printing process from OS
|
|
32 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
14711 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-02, avg # of iterations = 7.0
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -16.84898909 Ry
|
|
estimated scf accuracy < 0.11354192 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 2 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
89 MiB given to the printing process from OS
|
|
38 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
14710 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.42E-03, avg # of iterations = 1.1
|
|
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
total energy = -16.85534568 Ry
|
|
estimated scf accuracy < 0.00306626 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 3 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
90 MiB given to the printing process from OS
|
|
39 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
14711 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.83E-05, avg # of iterations = 4.2
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
total energy = -16.85543513 Ry
|
|
estimated scf accuracy < 0.00007218 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 4 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
90 MiB given to the printing process from OS
|
|
39 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
14711 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 9.02E-07, avg # of iterations = 4.4
|
|
|
|
total cpu time spent up to now is 0.7 secs
|
|
|
|
total energy = -16.85543831 Ry
|
|
estimated scf accuracy < 0.00000012 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 5 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
90 MiB given to the printing process from OS
|
|
39 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
14711 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.48E-09, avg # of iterations = 2.2
|
|
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
total energy = -16.85543839 Ry
|
|
estimated scf accuracy < 3.4E-09 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 6 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
90 MiB given to the printing process from OS
|
|
39 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
14711 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.24E-11, avg # of iterations = 1.9
|
|
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
total energy = -16.85543839 Ry
|
|
estimated scf accuracy < 3.9E-11 Ry
|
|
|
|
total magnetization = -0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
iteration # 7 ecut= 20.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
90 MiB given to the printing process from OS
|
|
39 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
14710 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.93E-13, avg # of iterations = 2.7
|
|
|
|
Magnetic moment per site (integrated on atomic sphere of radius R)
|
|
atom 1 (R=0.179) charge= 1.8748 magn= 0.0000
|
|
atom 2 (R=0.179) charge= 1.8748 magn= 0.0000
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374 9.4921
|
|
13.7955 13.9922 13.9922 17.2316 17.2316 17.2316 21.1239 29.3732
|
|
29.3732 29.3732 30.5347 30.5347
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
|
|
16.8413 16.8413 17.4047 17.5078 17.5078 19.0376 25.5733 26.0298
|
|
27.7389 27.7389 28.0391 28.0391
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
|
|
16.8413 16.8413 17.4047 17.5078 17.5078 19.0376 25.5733 26.0298
|
|
27.7389 27.7389 28.0391 28.0391
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
|
|
17.3217 17.3217 18.8315 18.8315 19.0992 19.0992 24.9582 24.9582
|
|
25.6595 25.6595 26.3237 26.3238
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
|
|
16.8413 16.8413 17.4047 17.5078 17.5078 19.0376 25.5733 26.0298
|
|
27.7389 27.7389 28.0391 28.0391
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
|
|
17.3217 17.3217 18.8315 18.8315 19.0992 19.0992 24.9582 24.9582
|
|
25.6595 25.6595 26.3237 26.3238
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
|
|
17.3217 17.3217 18.8315 18.8315 19.0992 19.0992 24.9582 24.9582
|
|
25.6595 25.6595 26.3237 26.3238
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
|
|
16.8413 16.8413 17.4047 17.5078 17.5078 19.0376 25.5733 26.0298
|
|
27.7389 27.7389 28.0391 28.0391
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 411 PWs) bands (ev):
|
|
|
|
-5.7058 6.3432 6.3432 6.3432 8.7374 8.7374 8.7374 9.4921
|
|
13.7955 13.9922 13.9922 17.2316 17.2316 17.2316 21.1239 29.3732
|
|
29.3732 29.3732 30.5347 30.5348
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000-0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
|
|
16.8413 16.8413 17.4047 17.5078 17.5078 19.0376 25.5733 26.0298
|
|
27.7389 27.7389 28.0391 28.0391
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
|
|
16.8413 16.8413 17.4047 17.5078 17.5078 19.0376 25.5733 26.0298
|
|
27.7389 27.7389 28.0391 28.0391
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 1.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
|
|
17.3217 17.3217 18.8315 18.8315 19.0992 19.0992 24.9582 24.9582
|
|
25.6595 25.6595 26.3237 26.3237
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000-0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
|
|
16.8413 16.8413 17.4047 17.5078 17.5078 19.0376 25.5733 26.0298
|
|
27.7389 27.7389 28.0391 28.0391
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-1.0000 0.0000 0.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
|
|
17.3217 17.3217 18.8315 18.8315 19.0992 19.0992 24.9582 24.9582
|
|
25.6595 25.6595 26.3237 26.3238
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.0000 1.0000 ( 412 PWs) bands (ev):
|
|
|
|
-1.5321 -1.5321 3.4046 3.4046 6.7657 6.7657 16.2469 16.2469
|
|
17.3217 17.3217 18.8315 18.8315 19.0992 19.0992 24.9582 24.9583
|
|
25.6595 25.6595 26.3237 26.3238
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k =-0.5000 0.5000 0.5000 ( 410 PWs) bands (ev):
|
|
|
|
-3.3376 -0.7612 5.1093 5.1093 7.6771 9.4935 9.4935 13.6075
|
|
16.8413 16.8413 17.4047 17.5078 17.5078 19.0376 25.5733 26.0298
|
|
27.7389 27.7389 28.0391 28.0391
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
highest occupied, lowest unoccupied level (ev): 6.3432 6.7657
|
|
|
|
! total energy = -16.85543839 Ry
|
|
estimated scf accuracy < 3.7E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = 4.94823811 Ry
|
|
hartree contribution = 1.25628548 Ry
|
|
xc contribution = -6.26411018 Ry
|
|
ewald contribution = -16.79585180 Ry
|
|
|
|
total magnetization = 0.00 Bohr mag/cell
|
|
absolute magnetization = 0.00 Bohr mag/cell
|
|
|
|
convergence has been achieved in 7 iterations
|
|
|
|
Writing all to output data dir /home/gcistaro/codes/q-e-kcw/tempdir/Si.save/ :
|
|
XML data file, charge density, pseudopotentials, collected wavefunctions
|
|
|
|
init_run : 0.08s CPU 0.13s WALL ( 1 calls)
|
|
electrons : 0.83s CPU 0.84s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.09s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
wfcinit:wfcr : 0.04s CPU 0.09s WALL ( 16 calls)
|
|
potinit : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
hinit0 : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.70s CPU 0.71s WALL ( 7 calls)
|
|
sum_band : 0.11s CPU 0.11s WALL ( 7 calls)
|
|
v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
v_xc : 0.02s CPU 0.02s WALL ( 8 calls)
|
|
mix_rho : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.02s CPU 0.02s WALL ( 240 calls)
|
|
cegterg : 0.65s CPU 0.66s WALL ( 112 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
sum_band:loo : 0.11s CPU 0.11s WALL ( 7 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 112 calls)
|
|
sum_band:ini : 0.01s CPU 0.01s WALL ( 112 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.13s CPU 0.18s WALL ( 491 calls)
|
|
cegterg:over : 0.02s CPU 0.02s WALL ( 379 calls)
|
|
cegterg:upda : 0.01s CPU 0.01s WALL ( 379 calls)
|
|
cegterg:last : 0.01s CPU 0.01s WALL ( 250 calls)
|
|
h_psi : 0.49s CPU 0.50s WALL ( 507 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 379 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.02s CPU 0.02s WALL ( 507 calls)
|
|
vloc_psi : 0.45s CPU 0.46s WALL ( 507 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 507 calls)
|
|
|
|
General routines
|
|
calbec : 0.02s CPU 0.02s WALL ( 507 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 38 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 14 calls)
|
|
fftw : 0.37s CPU 0.38s WALL ( 14552 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.93s CPU 1.00s WALL
|
|
|
|
|
|
This run was terminated on: 10:53:24 2Oct2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|