mirror of https://gitlab.com/QEF/q-e.git
940 lines
36 KiB
Plaintext
940 lines
36 KiB
Plaintext
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Program PWSCF v.7.2 starts on 15Apr2023 at 15:30:57
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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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45563 MiB available memory on the printing compute node when the environment starts
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Reading input from scf.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) = 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 253 253 85 17131 17131 3021
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Using Slab Decomposition
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bravais-lattice index = 4
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lattice parameter (alat) = 6.0202 a.u.
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unit-cell volume = 1008.3196 (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 = 26.00
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number of Kohn-Sham states= 13
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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scf convergence threshold = 1.0E-12
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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= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 6.020190 celldm(2)= 0.000000 celldm(3)= 5.336260
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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 5.336260 )
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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 0.187397 )
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PseudoPot. # 1 for Mo read from file:
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../../pseudo/Mo-PBE.upf
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MD5 check sum: 7ca7a9feba7bf08d88d14bc7fbf60c1e
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Pseudo is Norm-conserving + core correction, Zval = 14.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1640 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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PseudoPot. # 2 for S read from file:
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../../pseudo/S-PBE.upf
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MD5 check sum: b72b6a9ca752e39de1a6cc592280dae2
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Pseudo is Norm-conserving + core correction, Zval = 6.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1148 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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Mo 14.00 95.96200 Mo( 1.00)
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S 6.00 32.06500 S ( 1.00)
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12 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 [0,1,0]
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cryst. s( 2) = ( -1 0 0 )
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( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 )
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( -1 -1 0 )
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( 0 0 1 )
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cart. s( 3) = ( -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 = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( -1 -1 0 )
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( 1 0 0 )
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( 0 0 1 )
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cart. s( 4) = ( -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 = 5 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 5) = ( 0 -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 = 6 180 deg rotation - cryst. axis [2,1,0]
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cryst. s( 6) = ( 1 1 0 )
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( 0 -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 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 7) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( 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 = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s( 8) = ( -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 = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( -1 -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 inv. 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 1 0 )
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( -1 -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 inv. 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 inv. 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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point group D_3h (-62m)
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there are 6 classes
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the character table:
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E 2C3 3C2 s_h 2S3 3s_v
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A'_1 1.00 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 -1.00
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E' 2.00 -1.00 0.00 2.00 -1.00 0.00
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A''1 1.00 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 1.00
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E'' 2.00 -1.00 0.00 -2.00 1.00 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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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2 2 6 5
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180 deg rotation - cart. axis [0,1,0]
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s_h 7
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inv. 180 deg rotation - cart. axis [0,0,1]
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2S3 9 10
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inv. 60 deg rotation - cryst. axis [0,0,1]
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3s_v 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Mo tau( 1) = ( 0.0000000 0.5773503 0.0000000 )
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2 S tau( 2) = ( 0.5000000 0.2886751 -0.4906383 )
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3 S tau( 3) = ( 0.5000000 0.2886751 0.4906383 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Mo tau( 1) = ( 0.3333333 0.6666667 0.0000000 )
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2 S tau( 2) = ( 0.6666667 0.3333333 -0.0919442 )
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3 S tau( 3) = ( 0.6666667 0.3333333 0.0919442 )
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number of k points= 2
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
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k( 2) = ( 0.0000000 -0.5773503 0.0000000), wk = 1.5000000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.5000000
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k( 2) = ( 0.0000000 -0.5000000 0.0000000), wk = 1.5000000
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Dense grid: 17131 G-vectors FFT dimensions: ( 20, 20, 108)
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Dynamical RAM for wfc: 0.42 MB
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Dynamical RAM for wfc (w. buffer): 1.27 MB
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Dynamical RAM for str. fact: 0.52 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 1.75 MB
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Dynamical RAM for qrad: 1.61 MB
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Dynamical RAM for rho,v,vnew: 1.77 MB
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Dynamical RAM for rhoin: 0.59 MB
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Dynamical RAM for rho*nmix: 4.18 MB
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Dynamical RAM for G-vectors: 1.11 MB
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Dynamical RAM for h,s,v(r/c): 0.03 MB
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Dynamical RAM for <psi|beta>: 0.01 MB
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Dynamical RAM for psi: 0.84 MB
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Dynamical RAM for hpsi: 0.84 MB
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Dynamical RAM for wfcinit/wfcrot: 1.18 MB
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Estimated static dynamical RAM per process > 11.06 MB
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Estimated max dynamical RAM per process > 16.97 MB
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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The code is running with the 2D cutoff
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Please refer to:
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Sohier, T., Calandra, M., & Mauri, F. (2017),
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Density functional perturbation theory for gated two-dimensional heterostructures:
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Theoretical developments and application to flexural phonons in graphene.
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Physical Review B, 96(7), 75448. https://doi.org/10.1103/PhysRevB.96.075448
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----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D----2D
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Check: negative core charge= -0.000002
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Initial potential from superposition of free atoms
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starting charge 25.9985, renormalised to 26.0000
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negative rho (up, down): 1.907E-02 0.000E+00
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Starting wfcs are 18 randomized atomic wfcs
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total cpu time spent up to now is 0.3 secs
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Self-consistent Calculation
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iteration # 1 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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35 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45545 MiB available memory on the node where the printing process lives
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------------------
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ethr = 1.00E-02, avg # of iterations = 2.5
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negative rho (up, down): 4.594E-03 0.000E+00
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total cpu time spent up to now is 0.4 secs
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total energy = -183.25859861 Ry
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estimated scf accuracy < 0.91279348 Ry
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iteration # 2 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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41 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45531 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.51E-03, avg # of iterations = 10.0
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negative rho (up, down): 3.820E-03 0.000E+00
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total cpu time spent up to now is 0.6 secs
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total energy = -182.36719777 Ry
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estimated scf accuracy < 11.78999974 Ry
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iteration # 3 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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42 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45530 MiB available memory on the node where the printing process lives
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------------------
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ethr = 3.51E-03, avg # of iterations = 7.0
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negative rho (up, down): 1.147E-03 0.000E+00
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total cpu time spent up to now is 0.8 secs
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total energy = -183.80777253 Ry
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estimated scf accuracy < 0.01581379 Ry
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iteration # 4 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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43 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45530 MiB available memory on the node where the printing process lives
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------------------
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ethr = 6.08E-05, avg # of iterations = 6.0
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negative rho (up, down): 4.232E-05 0.000E+00
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total cpu time spent up to now is 1.0 secs
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total energy = -183.82875963 Ry
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estimated scf accuracy < 0.06701229 Ry
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iteration # 5 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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43 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45529 MiB available memory on the node where the printing process lives
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------------------
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ethr = 6.08E-05, avg # of iterations = 4.0
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negative rho (up, down): 4.644E-07 0.000E+00
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total cpu time spent up to now is 1.2 secs
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total energy = -183.82796056 Ry
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estimated scf accuracy < 0.01482845 Ry
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iteration # 6 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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44 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45529 MiB available memory on the node where the printing process lives
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------------------
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ethr = 5.70E-05, avg # of iterations = 3.0
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negative rho (up, down): 4.123E-06 0.000E+00
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total cpu time spent up to now is 1.3 secs
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total energy = -183.83077267 Ry
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estimated scf accuracy < 0.00025493 Ry
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iteration # 7 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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44 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45528 MiB available memory on the node where the printing process lives
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------------------
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ethr = 9.80E-07, avg # of iterations = 6.5
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negative rho (up, down): 8.142E-06 0.000E+00
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total cpu time spent up to now is 1.5 secs
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total energy = -183.83121998 Ry
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estimated scf accuracy < 0.00302972 Ry
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iteration # 8 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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45 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45528 MiB available memory on the node where the printing process lives
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------------------
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ethr = 9.80E-07, avg # of iterations = 5.5
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total cpu time spent up to now is 1.7 secs
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total energy = -183.83119049 Ry
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estimated scf accuracy < 0.00069382 Ry
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iteration # 9 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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45 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45573 MiB available memory on the node where the printing process lives
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------------------
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ethr = 9.80E-07, avg # of iterations = 4.5
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total cpu time spent up to now is 1.8 secs
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total energy = -183.83126220 Ry
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estimated scf accuracy < 0.00004560 Ry
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iteration # 10 ecut= 25.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
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46 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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45572 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.75E-07, avg # of iterations = 3.5
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -183.83127080 Ry
|
|
estimated scf accuracy < 0.00000809 Ry
|
|
|
|
iteration # 11 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45572 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.11E-08, avg # of iterations = 4.5
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -183.83127305 Ry
|
|
estimated scf accuracy < 0.00000042 Ry
|
|
|
|
iteration # 12 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45572 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.63E-09, avg # of iterations = 4.5
|
|
|
|
total cpu time spent up to now is 2.2 secs
|
|
|
|
total energy = -183.83127323 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 13 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45572 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.17E-10, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -183.83127336 Ry
|
|
estimated scf accuracy < 0.00000063 Ry
|
|
|
|
iteration # 14 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45572 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.17E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.5 secs
|
|
|
|
total energy = -183.83127324 Ry
|
|
estimated scf accuracy < 0.00000061 Ry
|
|
|
|
iteration # 15 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45572 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.17E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 0.00000014 Ry
|
|
|
|
iteration # 16 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45572 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.17E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.8 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 0.00000011 Ry
|
|
|
|
iteration # 17 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45572 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.17E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 2.9 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 0.00000010 Ry
|
|
|
|
iteration # 18 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45595 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 3.73E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.0 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 19 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45595 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.82E-10, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -183.83127326 Ry
|
|
estimated scf accuracy < 0.00000007 Ry
|
|
|
|
iteration # 20 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45595 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.76E-10, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.2 secs
|
|
|
|
total energy = -183.83127326 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 21 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45595 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 6.01E-11, avg # of iterations = 6.5
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -183.83127328 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 22 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45586 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 6.01E-11, avg # of iterations = 4.0
|
|
|
|
total cpu time spent up to now is 3.6 secs
|
|
|
|
total energy = -183.83127326 Ry
|
|
estimated scf accuracy < 0.00000008 Ry
|
|
|
|
iteration # 23 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45576 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 6.01E-11, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 1.5E-09 Ry
|
|
|
|
iteration # 24 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45576 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 5.66E-12, avg # of iterations = 3.0
|
|
|
|
total cpu time spent up to now is 3.9 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 1.2E-09 Ry
|
|
|
|
iteration # 25 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45574 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.68E-12, avg # of iterations = 9.0
|
|
|
|
total cpu time spent up to now is 4.1 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 0.00000003 Ry
|
|
|
|
iteration # 26 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45574 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.68E-12, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 4.3 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 3.3E-09 Ry
|
|
|
|
iteration # 27 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45574 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.68E-12, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 4.4 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 2.2E-09 Ry
|
|
|
|
iteration # 28 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45574 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.68E-12, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 4.5 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 2.0E-09 Ry
|
|
|
|
iteration # 29 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45574 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.68E-12, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 4.6 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 1.4E-09 Ry
|
|
|
|
iteration # 30 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45574 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.68E-12, avg # of iterations = 5.0
|
|
|
|
total cpu time spent up to now is 4.8 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 4.8E-11 Ry
|
|
|
|
iteration # 31 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45574 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.83E-13, avg # of iterations = 6.0
|
|
|
|
total cpu time spent up to now is 4.9 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 6.7E-12 Ry
|
|
|
|
iteration # 32 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45574 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
|
|
total cpu time spent up to now is 5.0 secs
|
|
|
|
total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 5.2E-12 Ry
|
|
|
|
iteration # 33 ecut= 25.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
46 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
45574 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.00E-13, avg # of iterations = 1.5
|
|
|
|
total cpu time spent up to now is 5.2 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev):
|
|
|
|
-65.8773 -41.9579 -41.9579 -41.8806 -20.3171 -19.0894 -11.8671 -9.1524
|
|
-9.1524 -8.0429 -7.9058 -7.9058 -6.2749
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 2140 PWs) bands (ev):
|
|
|
|
-65.8346 -42.3221 -42.0417 -41.8096 -18.5488 -18.3667 -12.0846 -11.1477
|
|
-10.4489 -9.5691 -8.1591 -7.3856 -7.0492
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
|
|
1.0000 1.0000 1.0000 1.0000 1.0000
|
|
|
|
highest occupied level (ev): -6.2749
|
|
|
|
! total energy = -183.83127327 Ry
|
|
estimated scf accuracy < 2.2E-13 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -1513.83779828 Ry
|
|
hartree contribution = 752.01530035 Ry
|
|
xc contribution = -33.07982984 Ry
|
|
ewald contribution = 611.07105451 Ry
|
|
|
|
convergence has been achieved in 33 iterations
|
|
|
|
Writing all to output data dir ./mos2.save/
|
|
|
|
init_run : 0.18s CPU 0.19s WALL ( 1 calls)
|
|
electrons : 4.88s CPU 4.89s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
wfcinit:wfcr : 0.05s CPU 0.05s WALL ( 2 calls)
|
|
potinit : 0.04s CPU 0.04s WALL ( 1 calls)
|
|
hinit0 : 0.08s CPU 0.09s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 3.87s CPU 3.88s WALL ( 33 calls)
|
|
sum_band : 0.43s CPU 0.43s WALL ( 33 calls)
|
|
v_of_rho : 0.49s CPU 0.49s WALL ( 34 calls)
|
|
v_h : 0.03s CPU 0.03s WALL ( 34 calls)
|
|
v_xc : 0.46s CPU 0.47s WALL ( 34 calls)
|
|
mix_rho : 0.09s CPU 0.10s WALL ( 33 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.08s CPU 0.08s WALL ( 134 calls)
|
|
init_us_2:cp : 0.08s CPU 0.08s WALL ( 134 calls)
|
|
cegterg : 3.65s CPU 3.66s WALL ( 66 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 33 calls)
|
|
sum_band:loo : 0.37s CPU 0.37s WALL ( 33 calls)
|
|
sum_band:buf : 0.00s CPU 0.00s WALL ( 66 calls)
|
|
sum_band:ini : 0.04s CPU 0.04s WALL ( 66 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.05s CPU 0.05s WALL ( 327 calls)
|
|
cegterg:over : 0.25s CPU 0.25s WALL ( 261 calls)
|
|
cegterg:upda : 0.17s CPU 0.17s WALL ( 261 calls)
|
|
cegterg:last : 0.27s CPU 0.27s WALL ( 154 calls)
|
|
h_psi : 2.85s CPU 2.86s WALL ( 329 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 261 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.43s CPU 0.43s WALL ( 329 calls)
|
|
vloc_psi : 1.93s CPU 1.93s WALL ( 329 calls)
|
|
add_vuspsi : 0.48s CPU 0.49s WALL ( 329 calls)
|
|
|
|
General routines
|
|
calbec : 0.43s CPU 0.43s WALL ( 329 calls)
|
|
fft : 0.20s CPU 0.20s WALL ( 340 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 33 calls)
|
|
fftw : 2.04s CPU 2.04s WALL ( 5930 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 5.14s CPU 5.17s WALL
|
|
|
|
|
|
This run was terminated on: 15:31: 3 15Apr2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|