mirror of https://gitlab.com/QEF/q-e.git
849 lines
30 KiB
Plaintext
849 lines
30 KiB
Plaintext
TACC: Starting up job 694590
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TACC: Starting parallel tasks...
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Program PWSCF v.6.5 starts on 25Mar2020 at 1:23:50
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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Fft bands division: nmany = 1
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Reading input from nscf.in
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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) = 3
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Atomic positions and unit cell read from directory:
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./sic.save/
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file Si.pbe-nl-kjpaw_psl.1.0.0.UPF: wavefunction(s) 3S 3P renormalized
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file C.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S 2P renormalized
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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 283 283 97 3119 3119 645
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bravais-lattice index = 2
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lattice parameter (alat) = 8.2370 a.u.
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unit-cell volume = 139.7163 (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= 4
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 120.0000 Ry
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Exchange-correlation= SLA PW PBX PBC
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( 1 4 3 4 0 0 0)
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celldm(1)= 8.237000 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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../../pseudo/Si.pbe-nl-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 3686bff6734aab787fb18a3c8374d51f
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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Using radial grid of 1141 points, 4 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for C read from file:
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../../pseudo/C.pbe-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 5f16ad9a65e90284d1d834d4ab3b0f7d
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Pseudo is Projector augmented-wave + core cor, Zval = 4.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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Using radial grid of 1073 points, 4 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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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Si 4.00 28.08550 Si( 1.00)
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C 4.00 12.01078 C ( 1.00)
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24 Sym. Ops. (no 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) = ( 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 = 5 120 deg rotation - cart. axis [-1,-1,-1]
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cryst. s( 5) = ( -1 0 1 )
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( -1 1 0 )
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( -1 0 0 )
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cart. s( 5) = ( 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 = 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 )
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( 0 0 -1 )
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( 0 1 -1 )
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cart. s( 7) = ( 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 = 8 120 deg rotation - cart. axis [1,-1,1]
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cryst. s( 8) = ( 0 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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cart. s( 8) = ( 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 = 9 120 deg rotation - cart. axis [1,1,1]
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cryst. s( 9) = ( 0 0 -1 )
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( 0 1 -1 )
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( 1 0 -1 )
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cart. s( 9) = ( 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 = 10 120 deg rotation - cart. axis [-1,1,-1]
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cryst. s(10) = ( -1 1 0 )
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( -1 0 0 )
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( -1 0 1 )
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cart. s(10) = ( 0.0000000 0.0000000 1.0000000 )
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( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 )
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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 )
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( 0 -1 1 )
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( 0 -1 0 )
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cart. s(12) = ( 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 = 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 )
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( 0 1 -1 )
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( 0 0 -1 )
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cart. s(14) = ( 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 = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
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cryst. s(15) = ( 0 -1 0 )
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( 0 -1 1 )
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( 1 -1 0 )
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cart. s(15) = ( 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 = 16 inv. 90 deg rotation - cart. axis [0,0,1]
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cryst. s(16) = ( -1 0 1 )
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( -1 0 0 )
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( -1 1 0 )
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cart. s(16) = ( 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 = 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 )
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( -1 1 0 )
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( -1 0 1 )
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cart. s(18) = ( 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 = 19 inv. 90 deg rotation - cart. axis [0,1,0]
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cryst. s(19) = ( 0 -1 1 )
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( 1 -1 0 )
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( 0 -1 0 )
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cart. s(19) = ( 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 = 20 inv. 90 deg rotation - cart. axis [0,-1,0]
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cryst. s(20) = ( 0 1 -1 )
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( 0 0 -1 )
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( 1 0 -1 )
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cart. s(20) = ( 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 = 21 inv. 180 deg rotation - cart. axis [0,1,1]
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cryst. s(21) = ( 1 -1 0 )
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( 0 -1 0 )
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( 0 -1 1 )
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cart. s(21) = ( 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 = 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 )
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( 1 0 -1 )
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( 0 1 -1 )
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cart. s(23) = ( -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 = 24 inv. 90 deg rotation - cart. axis [1,0,0]
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cryst. s(24) = ( -1 1 0 )
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( -1 0 1 )
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( -1 0 0 )
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cart. s(24) = ( -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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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 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 C tau( 2) = ( -0.2500000 0.7500000 -0.2500000 )
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number of k points= 27
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0740741
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k( 3) = ( -0.6666667 0.6666667 -0.6666667), wk = 0.0740741
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k( 4) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 5) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
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k( 6) = ( -0.3333333 1.0000000 -0.3333333), wk = 0.0740741
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k( 7) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
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k( 8) = ( 0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 9) = ( 0.0000000 1.3333333 0.0000000), wk = 0.0740741
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k( 10) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0740741
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k( 11) = ( -0.6666667 0.0000000 0.0000000), wk = 0.0740741
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k( 12) = ( -1.0000000 0.3333333 -0.3333333), wk = 0.0740741
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k( 13) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
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k( 14) = ( -0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 15) = ( -0.6666667 0.6666667 -0.0000000), wk = 0.0740741
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k( 16) = ( 0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 17) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
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k( 18) = ( -0.3333333 1.0000000 0.3333333), wk = 0.0740741
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k( 19) = ( -0.6666667 -0.6666667 0.6666667), wk = 0.0740741
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k( 20) = ( -1.0000000 -0.3333333 0.3333333), wk = 0.0740741
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k( 21) = ( -1.3333333 0.0000000 0.0000000), wk = 0.0740741
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k( 22) = ( -0.3333333 -0.3333333 1.0000000), wk = 0.0740741
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k( 23) = ( -0.6666667 -0.0000000 0.6666667), wk = 0.0740741
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k( 24) = ( -1.0000000 0.3333333 0.3333333), wk = 0.0740741
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k( 25) = ( 0.0000000 0.0000000 1.3333333), wk = 0.0740741
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k( 26) = ( -0.3333333 0.3333333 1.0000000), wk = 0.0740741
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k( 27) = ( -0.6666667 0.6666667 0.6666667), wk = 0.0740741
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0740741
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k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741
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k( 3) = ( 0.0000000 0.0000000 0.6666667), wk = 0.0740741
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k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741
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k( 5) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741
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k( 6) = ( 0.0000000 0.3333333 0.6666667), wk = 0.0740741
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k( 7) = ( 0.0000000 0.6666667 0.0000000), wk = 0.0740741
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k( 8) = ( 0.0000000 0.6666667 0.3333333), wk = 0.0740741
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k( 9) = ( 0.0000000 0.6666667 0.6666667), wk = 0.0740741
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k( 10) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741
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k( 11) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741
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k( 12) = ( 0.3333333 0.0000000 0.6666667), wk = 0.0740741
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k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741
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k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741
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k( 15) = ( 0.3333333 0.3333333 0.6666667), wk = 0.0740741
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k( 16) = ( 0.3333333 0.6666667 0.0000000), wk = 0.0740741
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k( 17) = ( 0.3333333 0.6666667 0.3333333), wk = 0.0740741
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k( 18) = ( 0.3333333 0.6666667 0.6666667), wk = 0.0740741
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k( 19) = ( 0.6666667 0.0000000 0.0000000), wk = 0.0740741
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k( 20) = ( 0.6666667 0.0000000 0.3333333), wk = 0.0740741
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k( 21) = ( 0.6666667 0.0000000 0.6666667), wk = 0.0740741
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k( 22) = ( 0.6666667 0.3333333 0.0000000), wk = 0.0740741
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k( 23) = ( 0.6666667 0.3333333 0.3333333), wk = 0.0740741
|
|
k( 24) = ( 0.6666667 0.3333333 0.6666667), wk = 0.0740741
|
|
k( 25) = ( 0.6666667 0.6666667 0.0000000), wk = 0.0740741
|
|
k( 26) = ( 0.6666667 0.6666667 0.3333333), wk = 0.0740741
|
|
k( 27) = ( 0.6666667 0.6666667 0.6666667), wk = 0.0740741
|
|
|
|
Dense grid: 3119 G-vectors FFT dimensions: ( 24, 24, 24)
|
|
|
|
Dynamical RAM for wfc: 0.02 MB
|
|
|
|
Dynamical RAM for wfc (w. buffer): 0.02 MB
|
|
|
|
Dynamical RAM for str. fact: 0.10 MB
|
|
|
|
Dynamical RAM for local pot: 0.00 MB
|
|
|
|
Dynamical RAM for nlocal pot: 0.09 MB
|
|
|
|
Dynamical RAM for qrad: 0.50 MB
|
|
|
|
Dynamical RAM for rho,v,vnew: 0.46 MB
|
|
|
|
Dynamical RAM for G-vectors: 0.20 MB
|
|
|
|
Dynamical RAM for h,s,v(r/c): 0.01 MB
|
|
|
|
Dynamical RAM for <psi|beta>: 0.00 MB
|
|
|
|
Dynamical RAM for psi: 0.09 MB
|
|
|
|
Dynamical RAM for hpsi: 0.09 MB
|
|
|
|
Dynamical RAM for spsi: 0.09 MB
|
|
|
|
Dynamical RAM for wfcinit/wfcrot: 0.10 MB
|
|
|
|
Dynamical RAM for addusdens: 2.09 MB
|
|
|
|
Estimated static dynamical RAM per process > 2.05 MB
|
|
|
|
Estimated max dynamical RAM per process > 4.14 MB
|
|
|
|
Check: negative core charge= -0.000277
|
|
|
|
The potential is recalculated from file :
|
|
./sic.save/charge-density
|
|
|
|
Starting wfcs are 8 randomized atomic wfcs
|
|
Checking if some PAW data can be deallocated...
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
Computing kpt #: 1 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 2 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 3 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 4 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 5 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 6 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 7 of 27
|
|
total cpu time spent up to now is 0.8 secs
|
|
|
|
Computing kpt #: 8 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 9 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 10 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 11 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 12 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 13 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 14 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 15 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 16 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 17 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 18 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 19 of 27
|
|
total cpu time spent up to now is 0.9 secs
|
|
|
|
Computing kpt #: 20 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 21 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 22 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 23 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 24 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 25 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 26 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
Computing kpt #: 27 of 27
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
ethr = 1.25E-12, avg # of iterations = 14.4
|
|
|
|
total cpu time spent up to now is 1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-5.9130 9.5521 9.5521 9.5521
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 0.3333-0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-3.8461 3.3283 8.6945 8.6945
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.6667-0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-3.8461 3.3283 8.6945 8.6945
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-3.8461 3.3283 8.6945 8.6945
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.6667 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-3.1365 4.4517 6.9129 6.9129
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 1.0000-0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.6667 0.6667 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-3.8461 3.3283 8.6945 8.6945
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 1.0000 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 1.3333 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-3.1365 4.4517 6.9129 6.9129
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333-0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-3.8461 3.3283 8.6945 8.6945
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.0000 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-3.1365 4.4517 6.9129 6.9129
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.0000 0.3333-0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.0000 0.6667 ( 387 PWs) bands (ev):
|
|
|
|
-3.1365 4.4517 6.9129 6.9129
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-3.8461 3.3283 8.6945 8.6945
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.6667-0.0000 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.3333 0.3333 1.0000 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.6667 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 1.0000 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667-0.6667 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-3.8461 3.3283 8.6945 8.6945
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.0000-0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.3333 0.0000 0.0000 ( 387 PWs) bands (ev):
|
|
|
|
-3.1365 4.4517 6.9129 6.9129
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333-0.3333 1.0000 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667-0.0000 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-1.0000 0.3333 0.3333 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.0000 1.3333 ( 387 PWs) bands (ev):
|
|
|
|
-3.1365 4.4517 6.9129 6.9129
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.3333 0.3333 1.0000 ( 389 PWs) bands (ev):
|
|
|
|
-1.2743 2.4565 3.8751 7.3519
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k =-0.6667 0.6667 0.6667 ( 389 PWs) bands (ev):
|
|
|
|
-3.8461 3.3283 8.6945 8.6945
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
highest occupied level (ev): 9.5521
|
|
|
|
Writing output data file ./sic.save/
|
|
|
|
init_run : 0.18s CPU 0.18s WALL ( 1 calls)
|
|
electrons : 0.22s CPU 0.23s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 27 calls)
|
|
potinit : 0.05s CPU 0.06s WALL ( 1 calls)
|
|
hinit0 : 0.12s CPU 0.12s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.22s CPU 0.23s 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)
|
|
newd : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
PAW_pot : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.00s WALL ( 27 calls)
|
|
cegterg : 0.18s CPU 0.19s WALL ( 27 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.02s CPU 0.02s WALL ( 417 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 390 calls)
|
|
cegterg:upda : 0.01s CPU 0.01s WALL ( 390 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 125 calls)
|
|
h_psi : 0.15s CPU 0.16s WALL ( 444 calls)
|
|
s_psi : 0.00s CPU 0.00s WALL ( 444 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 390 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.01s CPU 0.01s WALL ( 444 calls)
|
|
vloc_psi : 0.14s CPU 0.15s WALL ( 444 calls)
|
|
add_vuspsi : 0.00s CPU 0.01s WALL ( 444 calls)
|
|
|
|
General routines
|
|
calbec : 0.01s CPU 0.01s WALL ( 444 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 12 calls)
|
|
fftw : 0.11s CPU 0.11s WALL ( 3350 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 54 calls)
|
|
|
|
Parallel routines
|
|
|
|
PAW routines
|
|
PAW_pot : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
|
|
PWSCF : 1.00s CPU 1.06s WALL
|
|
|
|
|
|
This run was terminated on: 1:23:51 25Mar2020
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|
|
TACC: Shutdown complete. Exiting.
|