mirror of https://gitlab.com/QEF/q-e.git
722 lines
30 KiB
Plaintext
722 lines
30 KiB
Plaintext
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Program PWSCF v.7.2 starts on 15Apr2023 at 15:53: 1
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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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45718 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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./mos2.save/
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Message from routine setup:
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At least one non s.o. pseudo
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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 253 253 109 17131 17131 4855
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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= 34
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kinetic-energy cutoff = 25.0000 Ry
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charge density cutoff = 100.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Non magnetic calculation with spin-orbit
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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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double point group D_3h (-62m)
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there are 9 classes and 3 irreducible representations
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the character table:
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E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v
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-3C2' -s_h' -3s_v
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G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00
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G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00
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G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 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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-E -1
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identity E
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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-2C3 -3 -4
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120 deg rotation - cryst. axis [0,0,1] E
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3C2'-3C2' 2 -6 5 -2 -5 6
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180 deg rotation - cart. axis [0,1,0]
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s_h -s_h' 7 -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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-2S3 -9 -10
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inv. 60 deg rotation - cryst. axis [0,0,1] E
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3s_v-3s_v 8 -8 -11 -12 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= 16
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000
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k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.0625000
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k( 3) = ( 0.0000000 0.5773503 0.0000000), wk = 0.0625000
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k( 4) = ( 0.0000000 0.8660254 0.0000000), wk = 0.0625000
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k( 5) = ( 0.2500000 0.1443376 0.0000000), wk = 0.0625000
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k( 6) = ( 0.2500000 0.4330127 0.0000000), wk = 0.0625000
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k( 7) = ( 0.2500000 0.7216878 0.0000000), wk = 0.0625000
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k( 8) = ( 0.2500000 1.0103630 0.0000000), wk = 0.0625000
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k( 9) = ( 0.5000000 0.2886751 0.0000000), wk = 0.0625000
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k( 10) = ( 0.5000000 0.5773503 0.0000000), wk = 0.0625000
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k( 11) = ( 0.5000000 0.8660254 0.0000000), wk = 0.0625000
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k( 12) = ( 0.5000000 1.1547005 0.0000000), wk = 0.0625000
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k( 13) = ( 0.7500000 0.4330127 0.0000000), wk = 0.0625000
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k( 14) = ( 0.7500000 0.7216878 0.0000000), wk = 0.0625000
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k( 15) = ( 0.7500000 1.0103630 0.0000000), wk = 0.0625000
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k( 16) = ( 0.7500000 1.2990381 0.0000000), wk = 0.0625000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0625000
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k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000
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k( 3) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0625000
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k( 4) = ( 0.0000000 0.7500000 0.0000000), wk = 0.0625000
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k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000
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k( 6) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
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k( 7) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0625000
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k( 8) = ( 0.2500000 0.7500000 0.0000000), wk = 0.0625000
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k( 9) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
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k( 10) = ( 0.5000000 0.2500000 0.0000000), wk = 0.0625000
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k( 11) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0625000
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k( 12) = ( 0.5000000 0.7500000 0.0000000), wk = 0.0625000
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k( 13) = ( 0.7500000 0.0000000 0.0000000), wk = 0.0625000
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k( 14) = ( 0.7500000 0.2500000 0.0000000), wk = 0.0625000
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k( 15) = ( 0.7500000 0.5000000 0.0000000), wk = 0.0625000
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k( 16) = ( 0.7500000 0.7500000 0.0000000), wk = 0.0625000
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Dense grid: 17131 G-vectors FFT dimensions: ( 20, 20, 108)
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Dynamical RAM for wfc: 2.21 MB
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Dynamical RAM for wfc (w. buffer): 2.21 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: 7.09 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): 0.21 MB
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Dynamical RAM for <psi|beta>: 0.06 MB
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Dynamical RAM for psi: 4.42 MB
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Dynamical RAM for hpsi: 4.42 MB
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Dynamical RAM for wfcinit/wfcrot: 3.54 MB
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Estimated static dynamical RAM per process > 17.72 MB
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Estimated max dynamical RAM per process > 26.82 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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The potential is recalculated from file :
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./mos2.save/charge-density
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Starting wfcs are 36 randomized atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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Computing kpt #: 1 of 16
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total cpu time spent up to now is 5.0 secs
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Computing kpt #: 2 of 16
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total cpu time spent up to now is 9.8 secs
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Computing kpt #: 3 of 16
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total cpu time spent up to now is 15.2 secs
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Computing kpt #: 4 of 16
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total cpu time spent up to now is 20.1 secs
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Computing kpt #: 5 of 16
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total cpu time spent up to now is 24.9 secs
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Computing kpt #: 6 of 16
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total cpu time spent up to now is 29.8 secs
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Computing kpt #: 7 of 16
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total cpu time spent up to now is 34.9 secs
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Computing kpt #: 8 of 16
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total cpu time spent up to now is 39.7 secs
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Computing kpt #: 9 of 16
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total cpu time spent up to now is 44.9 secs
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Computing kpt #: 10 of 16
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total cpu time spent up to now is 49.7 secs
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Computing kpt #: 11 of 16
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total cpu time spent up to now is 54.9 secs
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Computing kpt #: 12 of 16
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total cpu time spent up to now is 59.8 secs
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Computing kpt #: 13 of 16
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total cpu time spent up to now is 64.6 secs
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Computing kpt #: 14 of 16
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total cpu time spent up to now is 69.4 secs
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Computing kpt #: 15 of 16
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total cpu time spent up to now is 74.2 secs
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Computing kpt #: 16 of 16
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total cpu time spent up to now is 79.0 secs
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ethr = 1.00E-13, avg # of iterations = 38.6
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total cpu time spent up to now is 79.0 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 2127 PWs) bands (ev):
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-65.4380 -65.4380 -41.6224 -41.6224 -41.4229 -41.4229 -41.4229 -41.4229
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-19.9282 -19.9282 -18.7247 -18.7247 -11.4700 -11.4700 -8.6406 -8.6406
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-8.6406 -8.6406 -7.7429 -7.7429 -7.5168 -7.5168 -7.5168 -7.5168
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-5.9536 -5.9536 -3.1959 -3.1959 -3.1959 -3.1959 -2.9596 -2.9596
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-2.9596 -2.9596
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000
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k = 0.0000 0.2887 0.0000 ( 2106 PWs) bands (ev):
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-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
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-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
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-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
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-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
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-2.1547 -2.1547
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occupation numbers
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000
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1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000
|
|
|
|
k = 0.0000 0.5774 0.0000 ( 2140 PWs) bands (ev):
|
|
|
|
-65.3961 -65.3961 -41.7859 -41.7859 -41.5530 -41.5530 -41.5064 -41.5064
|
|
-18.1664 -18.1664 -17.9970 -17.9970 -11.6500 -11.6500 -10.7565 -10.7565
|
|
-10.0480 -10.0480 -9.1714 -9.1714 -7.8357 -7.8357 -6.9730 -6.9730
|
|
-6.6204 -6.6204 -3.7247 -3.7247 -3.1989 -3.1989 -2.0243 -2.0243
|
|
-1.6137 -1.6137
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.0000 0.8660 0.0000 ( 2106 PWs) bands (ev):
|
|
|
|
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
|
|
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
|
|
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
|
|
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
|
|
-2.1547 -2.1547
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.2500 0.1443 0.0000 ( 2106 PWs) bands (ev):
|
|
|
|
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
|
|
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
|
|
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
|
|
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
|
|
-2.1547 -2.1547
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 2133 PWs) bands (ev):
|
|
|
|
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
|
|
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
|
|
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
|
|
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
|
|
-1.2987 -1.2987
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.2500 0.7217 0.0000 ( 2133 PWs) bands (ev):
|
|
|
|
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
|
|
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
|
|
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
|
|
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
|
|
-1.2987 -1.2987
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.2500 1.0104 0.0000 ( 2106 PWs) bands (ev):
|
|
|
|
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
|
|
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
|
|
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
|
|
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
|
|
-2.1547 -2.1547
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5000 0.2887 0.0000 ( 2140 PWs) bands (ev):
|
|
|
|
-65.3961 -65.3961 -41.7859 -41.7859 -41.5530 -41.5530 -41.5064 -41.5064
|
|
-18.1664 -18.1664 -17.9970 -17.9970 -11.6500 -11.6500 -10.7565 -10.7565
|
|
-10.0480 -10.0480 -9.1714 -9.1714 -7.8357 -7.8357 -6.9730 -6.9730
|
|
-6.6204 -6.6204 -3.7247 -3.7247 -3.1989 -3.1989 -2.0243 -2.0243
|
|
-1.6137 -1.6137
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5000 0.5774 0.0000 ( 2133 PWs) bands (ev):
|
|
|
|
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
|
|
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
|
|
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
|
|
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
|
|
-1.2987 -1.2987
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5000 0.8660 0.0000 ( 2140 PWs) bands (ev):
|
|
|
|
-65.3961 -65.3961 -41.7859 -41.7859 -41.5530 -41.5530 -41.5064 -41.5064
|
|
-18.1664 -18.1664 -17.9970 -17.9970 -11.6500 -11.6500 -10.7565 -10.7565
|
|
-10.0480 -10.0480 -9.1714 -9.1714 -7.8357 -7.8357 -6.9730 -6.9730
|
|
-6.6204 -6.6204 -3.7247 -3.7247 -3.1989 -3.1989 -2.0243 -2.0243
|
|
-1.6137 -1.6137
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.5000 1.1547 0.0000 ( 2133 PWs) bands (ev):
|
|
|
|
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
|
|
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
|
|
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
|
|
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
|
|
-1.2987 -1.2987
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.7500 0.4330 0.0000 ( 2106 PWs) bands (ev):
|
|
|
|
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
|
|
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
|
|
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
|
|
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
|
|
-2.1547 -2.1547
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.7500 0.7217 0.0000 ( 2106 PWs) bands (ev):
|
|
|
|
-65.3364 -65.3364 -41.6039 -41.6039 -41.5870 -41.5870 -41.4647 -41.4647
|
|
-19.1402 -19.1402 -18.3950 -18.3950 -10.9534 -10.9534 -9.6829 -9.6829
|
|
-9.5525 -9.5525 -8.4905 -8.4905 -7.7836 -7.7836 -7.2971 -7.2971
|
|
-6.6711 -6.6711 -3.7495 -3.7495 -3.5903 -3.5903 -3.0132 -3.0132
|
|
-2.1547 -2.1547
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.7500 1.0104 0.0000 ( 2133 PWs) bands (ev):
|
|
|
|
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
|
|
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
|
|
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
|
|
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
|
|
-1.2987 -1.2987
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
k = 0.7500 1.2990 0.0000 ( 2133 PWs) bands (ev):
|
|
|
|
-65.3738 -65.3738 -41.7179 -41.7179 -41.5770 -41.5770 -41.5527 -41.5527
|
|
-18.1920 -18.1920 -17.9740 -17.9740 -11.0387 -11.0387 -10.9068 -10.9068
|
|
-9.5085 -9.5085 -9.2075 -9.2075 -8.8857 -8.8857 -7.6051 -7.6051
|
|
-6.5094 -6.5094 -3.7731 -3.7731 -3.0978 -3.0978 -2.8210 -2.8210
|
|
-1.2987 -1.2987
|
|
|
|
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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000
|
|
|
|
highest occupied, lowest unoccupied level (ev): -5.9536 -3.7731
|
|
|
|
Writing all to output data dir ./mos2.save/
|
|
|
|
init_run : 0.11s CPU 0.11s WALL ( 1 calls)
|
|
electrons : 78.60s CPU 78.77s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.02s CPU 0.03s WALL ( 16 calls)
|
|
wfcinit:wfcr : 1.88s CPU 1.88s WALL ( 16 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 78.60s CPU 78.77s WALL ( 1 calls)
|
|
v_of_rho : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_xc : 0.01s CPU 0.02s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.01s CPU 0.01s WALL ( 16 calls)
|
|
init_us_2:cp : 0.01s CPU 0.01s WALL ( 16 calls)
|
|
cegterg : 76.50s CPU 76.64s WALL ( 36 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 1.18s CPU 1.18s WALL ( 634 calls)
|
|
cegterg:over : 11.82s CPU 11.82s WALL ( 618 calls)
|
|
cegterg:upda : 7.37s CPU 7.39s WALL ( 618 calls)
|
|
cegterg:last : 15.20s CPU 15.20s WALL ( 517 calls)
|
|
h_psi : 41.41s CPU 41.53s WALL ( 670 calls)
|
|
g_psi : 0.19s CPU 0.19s WALL ( 618 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 5.64s CPU 5.64s WALL ( 670 calls)
|
|
vloc_psi : 29.38s CPU 29.49s WALL ( 670 calls)
|
|
add_vuspsi : 6.28s CPU 6.28s WALL ( 670 calls)
|
|
|
|
General routines
|
|
calbec : 5.63s CPU 5.64s WALL ( 670 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 14 calls)
|
|
fftw : 25.51s CPU 25.61s WALL ( 66448 calls)
|
|
davcio : 0.01s CPU 0.02s WALL ( 32 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 1m18.84s CPU 1m19.04s WALL
|
|
|
|
|
|
This run was terminated on: 15:54:20 15Apr2023
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|