mirror of https://gitlab.com/QEF/q-e.git
802 lines
31 KiB
Plaintext
802 lines
31 KiB
Plaintext
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Program PWSCF v.7.3.1 starts on 26Aug2024 at 21:28:21
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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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183033 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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./MgB2.save/
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K-points division: npool = 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 379 379 121 6657 6657 1215
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Using Slab Decomposition
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bravais-lattice index = 4
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lattice parameter (alat) = 5.8260 a.u.
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unit-cell volume = 195.5871 (a.u.)^3
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number of atoms/cell = 3
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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= 8
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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)= 5.826025 celldm(2)= 0.000000 celldm(3)= 1.142069
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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) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 1.142069 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.875604 )
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PseudoPot. # 1 for Mg read from file:
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../../pseudo/Mg.pz-n-vbc.UPF
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MD5 check sum: adf9ca49345680d0fd32b5bc0752f25b
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Pseudo is Norm-conserving + core correction, Zval = 2.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 171 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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PseudoPot. # 2 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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atomic species valence mass pseudopotential
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Mg 2.00 24.30500 Mg( 1.00)
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B 3.00 10.81100 B ( 1.00)
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24 Sym. Ops., with inversion, found
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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) = ( -1 0 0 )
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( 0 -1 0 )
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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 1 0 )
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( 0 0 -1 )
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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) = ( 1 0 0 )
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( -1 -1 0 )
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( 0 0 -1 )
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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 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 5) = ( 1 1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 6 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 6) = ( 0 -1 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 7 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 7) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 8 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 8) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 9) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 10 180 deg rotation - cryst. axis [2,1,0]
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cryst. s(10) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(10) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 11 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( -1 -1 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 12 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s(12) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 13 inversion
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cryst. s(13) = ( -1 0 0 )
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( 0 -1 0 )
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( 0 0 -1 )
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cart. s(13) = ( -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 = 14 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s(14) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s(14) = ( 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 = 15 inv. 180 deg rotation - cart. axis [0,1,0]
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cryst. s(15) = ( 1 0 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s(15) = ( 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 = 16 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s(16) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s(16) = ( -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 = 17 inv. 60 deg rotation - cryst. axis [0,0,1]
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cryst. s(17) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 -1 )
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cart. s(17) = ( -0.5000000 0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s(18) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 -1 )
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cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1]
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cryst. s(19) = ( 0 -1 0 )
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( 1 1 0 )
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( 0 0 -1 )
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cart. s(19) = ( 0.5000000 0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s(20) = ( 1 1 0 )
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( -1 0 0 )
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( 0 0 -1 )
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cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s(21) = ( 0 1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s(21) = ( -0.5000000 0.8660254 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0]
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cryst. s(22) = ( -1 -1 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(23) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s(23) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(24) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group D_6h(6/mmm)
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there are 12 classes
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the character table:
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E 2C6 2C3 C2 3C2' 3C2'' i 2S3 2S6 s_h 3s_d 3s_v
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A_1g 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00 1.00
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A_2g 1.00 1.00 1.00 1.00 -1.00 -1.00 1.00 1.00 1.00 1.00 -1.00 -1.00
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B_1g 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 -1.00
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B_2g 1.00 -1.00 1.00 -1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00
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E_1g 2.00 1.00 -1.00 -2.00 0.00 0.00 2.00 1.00 -1.00 -2.00 0.00 0.00
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E_2g 2.00 -1.00 -1.00 2.00 0.00 0.00 2.00 -1.00 -1.00 2.00 0.00 0.00
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A_1u 1.00 1.00 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00
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A_2u 1.00 1.00 1.00 1.00 -1.00 -1.00 -1.00 -1.00 -1.00 -1.00 1.00 1.00
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B_1u 1.00 -1.00 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00
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B_2u 1.00 -1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00
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E_1u 2.00 1.00 -1.00 -2.00 0.00 0.00 -2.00 -1.00 1.00 2.00 0.00 0.00
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E_2u 2.00 -1.00 -1.00 2.00 0.00 0.00 -2.00 1.00 1.00 -2.00 0.00 0.00
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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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2C6 5 6
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60 deg rotation - cryst. axis [0,0,1]
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2C3 7 8
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120 deg rotation - cryst. axis [0,0,1]
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C2 2
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180 deg rotation - cart. axis [0,0,1]
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3C2' 4 12 11
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180 deg rotation - cart. axis [1,0,0]
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3C2'' 3 9 10
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180 deg rotation - cart. axis [0,1,0]
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i 13
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inversion
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2S3 17 18
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inv. 60 deg rotation - cryst. axis [0,0,1]
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2S6 19 20
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inv. 120 deg rotation - cryst. axis [0,0,1]
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s_h 14
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inv. 180 deg rotation - cart. axis [0,0,1]
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3s_d 16 24 23
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inv. 180 deg rotation - cart. axis [1,0,0]
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3s_v 15 21 22
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inv. 180 deg rotation - cart. axis [0,1,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 B tau( 2) = ( -0.0000000 0.5773503 0.5710347 )
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3 B tau( 3) = ( 0.5000000 0.2886751 0.5710347 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Mg tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 B tau( 2) = ( 0.3333333 0.6666667 0.5000000 )
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3 B tau( 3) = ( 0.6666667 0.3333333 0.5000000 )
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number of k points= 28 Methfessel-Paxton smearing, width (Ry)= 0.0200
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
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k( 2) = ( 0.0000000 0.0000000 0.1459339), wk = 0.0185185
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k( 3) = ( 0.0000000 0.0000000 0.2918678), wk = 0.0185185
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k( 4) = ( 0.0000000 0.0000000 -0.4378018), wk = 0.0092593
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k( 5) = ( 0.0000000 0.1924501 0.0000000), wk = 0.0555556
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k( 6) = ( 0.0000000 0.1924501 0.1459339), wk = 0.1111111
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k( 7) = ( 0.0000000 0.1924501 0.2918678), wk = 0.1111111
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k( 8) = ( 0.0000000 0.1924501 -0.4378018), wk = 0.0555556
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k( 9) = ( 0.0000000 0.3849002 0.0000000), wk = 0.0555556
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k( 10) = ( 0.0000000 0.3849002 0.1459339), wk = 0.1111111
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k( 11) = ( 0.0000000 0.3849002 0.2918678), wk = 0.1111111
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k( 12) = ( 0.0000000 0.3849002 -0.4378018), wk = 0.0555556
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k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778
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k( 14) = ( 0.0000000 -0.5773503 0.1459339), wk = 0.0555556
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k( 15) = ( 0.0000000 -0.5773503 0.2918678), wk = 0.0555556
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k( 16) = ( 0.0000000 -0.5773503 -0.4378018), wk = 0.0277778
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k( 17) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0555556
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k( 18) = ( 0.1666667 0.2886751 0.1459339), wk = 0.1111111
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k( 19) = ( 0.1666667 0.2886751 0.2918678), wk = 0.1111111
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k( 20) = ( 0.1666667 0.2886751 -0.4378018), wk = 0.0555556
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k( 21) = ( 0.1666667 0.4811252 0.0000000), wk = 0.1111111
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k( 22) = ( 0.1666667 0.4811252 0.1459339), wk = 0.2222222
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k( 23) = ( 0.1666667 0.4811252 0.2918678), wk = 0.2222222
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k( 24) = ( 0.1666667 0.4811252 -0.4378018), wk = 0.1111111
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k( 25) = ( 0.3333333 0.5773503 0.0000000), wk = 0.0185185
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k( 26) = ( 0.3333333 0.5773503 0.1459339), wk = 0.0370370
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k( 27) = ( 0.3333333 0.5773503 0.2918678), wk = 0.0370370
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k( 28) = ( 0.3333333 0.5773503 -0.4378018), wk = 0.0185185
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593
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|
k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0185185
|
|
k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185
|
|
k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0092593
|
|
k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556
|
|
k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.1111111
|
|
k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111
|
|
k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0555556
|
|
k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556
|
|
k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.1111111
|
|
k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111
|
|
k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556
|
|
k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778
|
|
k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0555556
|
|
k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556
|
|
k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0277778
|
|
k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556
|
|
k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.1111111
|
|
k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111
|
|
k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0555556
|
|
k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111
|
|
k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.2222222
|
|
k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222
|
|
k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.1111111
|
|
k( 25) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185
|
|
k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370
|
|
k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370
|
|
k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185
|
|
|
|
Dense grid: 6657 G-vectors FFT dimensions: ( 24, 24, 27)
|
|
|
|
Dynamical RAM for wfc: 0.10 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.10 MB
|
|
|
|
Dynamical RAM for str. fact: 0.20 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.08 MB
|
|
|
|
Dynamical RAM for qrad: 0.17 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.66 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.43 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.01 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 0.20 MB
|
|
|
|
Dynamical RAM for hpsi: 0.20 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.21 MB
|
|
|
|
Estimated static dynamical RAM per process > 2.55 MB
|
|
|
|
Estimated max dynamical RAM per process > 2.97 MB
|
|
|
|
Estimated total dynamical RAM > 11.87 MB
|
|
|
|
The potential is recalculated from file :
|
|
./MgB2.save/charge-density
|
|
|
|
Starting wfcs are 12 randomized atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
Computing kpt #: 1 of 7 on this pool
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Computing kpt #: 2 of 7 on this pool
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Computing kpt #: 3 of 7 on this pool
|
|
total cpu time spent up to now is 0.4 secs
|
|
|
|
Computing kpt #: 4 of 7 on this pool
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Computing kpt #: 5 of 7 on this pool
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Computing kpt #: 6 of 7 on this pool
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
Computing kpt #: 7 of 7 on this pool
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
ethr = 1.25E-11, avg # of iterations = 35.4
|
|
|
|
total cpu time spent up to now is 0.6 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 823 PWs) bands (ev):
|
|
|
|
-4.8622 4.5222 7.9191 7.9191 9.1774 13.7912 13.7912 15.6719
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 -0.0294 -0.0294 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.0000 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-4.6257 3.0092 8.0049 8.0049 11.2527 13.9000 13.9000 15.6252
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 -0.0330 -0.0330 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.0000 0.2919 ( 842 PWs) bands (ev):
|
|
|
|
-4.0087 0.9521 8.1782 8.1782 14.1536 14.1536 14.9458 15.5160
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 -0.0080 -0.0080 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.0000-0.4378 ( 830 PWs) bands (ev):
|
|
|
|
-3.5510 -0.0240 8.2764 8.2764 14.2994 14.2994 15.4625 17.4368
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 -0.0021 -0.0021 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.1925 0.0000 ( 828 PWs) bands (ev):
|
|
|
|
-4.3827 5.0061 5.8805 6.9897 9.6091 13.3410 15.6868 15.9207
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0020 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.1925 0.1459 ( 824 PWs) bands (ev):
|
|
|
|
-4.1502 3.5068 6.0098 7.0739 11.6179 13.5234 14.7028 15.8001
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0066 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.1925 0.2919 ( 832 PWs) bands (ev):
|
|
|
|
-3.5492 1.4764 6.2796 7.2499 13.2484 13.8645 15.4465 16.0530
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0313 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.1925-0.4378 ( 836 PWs) bands (ev):
|
|
|
|
-3.1102 0.5214 6.4336 7.3457 12.7853 14.0874 16.2079 17.7486
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0303 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849 0.0000 ( 838 PWs) bands (ev):
|
|
|
|
-2.9652 2.4586 5.7844 6.4011 10.8021 12.5241 12.7481 16.1060
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849 0.1459 ( 834 PWs) bands (ev):
|
|
|
|
-2.7465 2.6185 4.9623 5.8676 11.1206 12.4037 13.3957 17.5358
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-2.1908 2.8817 3.1270 6.0436 9.4977 13.1187 16.4554 17.3926
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000 0.3849-0.4378 ( 840 PWs) bands (ev):
|
|
|
|
-1.8005 2.0961 3.2464 6.1402 8.7968 13.4934 16.7112 16.7553
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 848 PWs) bands (ev):
|
|
|
|
-0.9635 -0.2987 5.3295 7.8314 10.5568 11.5586 12.7339 14.4659
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 0.0317 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000-0.5774 0.1459 ( 848 PWs) bands (ev):
|
|
|
|
-0.7602 -0.1131 5.4117 6.5195 8.8507 12.1713 14.5868 16.0570
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000-0.5774 0.2919 ( 820 PWs) bands (ev):
|
|
|
|
-0.2424 0.3326 4.6856 5.5905 6.9622 12.8181 16.7488 16.9053
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0013 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.0000-0.5774-0.4378 ( 820 PWs) bands (ev):
|
|
|
|
0.1206 0.6075 3.8390 5.6875 6.1759 13.2397 16.1484 16.2536
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.2887 0.0000 ( 846 PWs) bands (ev):
|
|
|
|
-3.4340 3.9963 4.9735 5.9548 10.5604 13.7799 14.5204 15.1151
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.2887 0.1459 ( 829 PWs) bands (ev):
|
|
|
|
-3.2105 4.1461 4.4491 5.1419 12.3804 12.5262 14.6401 15.9197
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.2887 0.2919 ( 834 PWs) bands (ev):
|
|
|
|
-2.6402 2.4984 4.4885 5.3531 10.7950 14.6835 15.3062 16.5204
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.2887-0.4378 ( 842 PWs) bands (ev):
|
|
|
|
-2.2351 1.5870 4.6944 5.4794 10.1414 14.5093 15.2556 16.7656
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.4811 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
-1.5957 1.1404 3.7499 7.6591 11.1110 12.2105 13.8043 15.3144
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 0.4226 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.4811 0.1459 ( 839 PWs) bands (ev):
|
|
|
|
-1.3901 1.3164 3.8737 6.2805 9.6344 13.9530 14.3448 15.5712
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.4811 0.2919 ( 835 PWs) bands (ev):
|
|
|
|
-0.8746 1.7382 4.1282 4.4267 7.8398 13.2539 15.1764 17.7599
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 0.0221 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.1667 0.4811-0.4378 ( 832 PWs) bands (ev):
|
|
|
|
-0.5220 2.0090 3.5309 4.3303 7.0767 12.6458 15.3575 19.7001
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0068 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774 0.0000 ( 840 PWs) bands (ev):
|
|
|
|
0.3110 0.3110 1.6239 9.4091 9.4091 13.6712 13.6712 16.1305
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774 0.1459 ( 840 PWs) bands (ev):
|
|
|
|
0.5014 0.5014 1.7705 8.0510 8.0510 13.5819 15.4736 15.4736
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 -0.0262 -0.0262 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774 0.2919 ( 843 PWs) bands (ev):
|
|
|
|
0.9735 0.9735 2.0973 6.2420 6.2420 11.5948 18.2935 18.2935
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
k = 0.3333 0.5774-0.4378 ( 834 PWs) bands (ev):
|
|
|
|
1.2905 1.2905 2.2826 5.4415 5.4415 10.8397 19.0415 19.4491
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 -0.0000 -0.0000 -0.0000
|
|
|
|
the Fermi energy is 7.6341 ev
|
|
(compare with: 7.6341 eV, computed in scf)
|
|
|
|
Writing all to output data dir ./MgB2.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
init_run : 0.02s CPU 0.10s WALL ( 1 calls)
|
|
electrons : 0.26s CPU 0.30s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
wfcinit:wfcr : 0.01s CPU 0.04s WALL ( 7 calls)
|
|
potinit : 0.00s CPU 0.03s WALL ( 1 calls)
|
|
hinit0 : 0.01s CPU 0.07s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.25s CPU 0.29s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 7 calls)
|
|
cegterg : 0.20s CPU 0.20s WALL ( 15 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.02s CPU 0.05s WALL ( 245 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 238 calls)
|
|
cegterg:upda : 0.01s CPU 0.01s WALL ( 238 calls)
|
|
cegterg:last : 0.01s CPU 0.01s WALL ( 153 calls)
|
|
h_psi : 0.15s CPU 0.16s WALL ( 260 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 238 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.00s WALL ( 260 calls)
|
|
vloc_psi : 0.14s CPU 0.15s WALL ( 260 calls)
|
|
add_vuspsi : 0.00s CPU 0.00s WALL ( 260 calls)
|
|
|
|
General routines
|
|
calbec : 0.00s CPU 0.00s WALL ( 260 calls)
|
|
fft : 0.00s CPU 0.06s WALL ( 4 calls)
|
|
fftw : 0.11s CPU 0.11s WALL ( 2624 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 14 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 0.31s CPU 0.74s WALL
|
|
|
|
|
|
This run was terminated on: 21:28:22 26Aug2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|