mirror of https://gitlab.com/QEF/q-e.git
845 lines
33 KiB
Plaintext
845 lines
33 KiB
Plaintext
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Program PWSCF v.7.3.1 starts on 25Jul2024 at 12:39:58
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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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193364 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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Message from routine setup:
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using ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead
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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 955 955 283 19195 19195 3119
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Using Slab Decomposition
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bravais-lattice index = 0
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lattice parameter (alat) = 7.5524 a.u.
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unit-cell volume = 304.6092 (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 = 28.00
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number of Kohn-Sham states= 16
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kinetic-energy cutoff = 60.0000 Ry
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charge density cutoff = 240.0000 Ry
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scf convergence threshold = 4.0E-10
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mixing beta = 0.4000
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number of iterations used = 8 plain mixing
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Exchange-correlation= SLA PW NOGX NOGC
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( 1 4 0 0 0 0 0)
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celldm(1)= 7.552418 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) = ( 0.000000 0.707107 0.707107 )
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a(2) = ( 0.707107 0.000000 0.707107 )
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a(3) = ( 0.707107 0.707107 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -0.707107 0.707107 0.707107 )
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b(2) = ( 0.707107 -0.707107 0.707107 )
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b(3) = ( 0.707107 0.707107 -0.707107 )
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PseudoPot. # 1 for As read from file:
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/home/colonna_n/CODES/q-e-kcw-soc/pseudo/As.upf
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MD5 check sum: 33c531620a5edaf59d417d4ab58437b1
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Pseudo is Norm-conserving + core correction, Zval = 15.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1326 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 Ga read from file:
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/home/colonna_n/CODES/q-e-kcw-soc/pseudo/Ga.upf
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MD5 check sum: 1297264db1911d3fa8c63c42f023f390
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Pseudo is Norm-conserving + core correction, Zval = 13.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1858 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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As 15.00 74.92160 As( 1.00)
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Ga 13.00 69.72300 Ga( 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) = ( 0 -1 1 )
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( 0 -1 0 )
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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) = ( -1 0 0 )
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( -1 0 1 )
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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) = ( 0 0 1 )
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( 1 0 0 )
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( 0 1 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) = ( 1 -1 0 )
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( 0 -1 1 )
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( 0 -1 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 1 0 )
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( -1 0 0 )
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( -1 0 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 0 -1 )
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( 0 1 -1 )
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( 1 0 -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 1 0 )
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( 0 0 1 )
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( 1 0 0 )
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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 0 1 )
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( -1 1 0 )
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( -1 0 0 )
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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) = ( 1 0 -1 )
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( 0 0 -1 )
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( 0 1 -1 )
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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) = ( 0 -1 0 )
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( 1 -1 0 )
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( 0 -1 1 )
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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) = ( 1 0 -1 )
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( 0 1 -1 )
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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) = ( 0 1 0 )
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( 1 0 0 )
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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 -1 0 )
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( 0 -1 0 )
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( 0 -1 1 )
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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) = ( 0 0 1 )
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( 0 1 0 )
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( 1 0 0 )
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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 0 -1 )
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( 1 0 -1 )
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( 0 1 -1 )
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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) = ( -1 1 0 )
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( -1 0 1 )
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( -1 0 0 )
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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 0 0 )
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( -1 1 0 )
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( -1 0 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) = ( 1 0 0 )
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( 0 0 1 )
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( 0 1 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 1 -1 )
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( 0 0 -1 )
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( 1 0 -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) = ( 0 -1 1 )
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( 1 -1 0 )
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( 0 -1 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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Cartesian axes
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site n. atom positions (alat units)
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1 As tau( 1) = ( 0.3535534 1.0606602 1.0606602 )
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2 Ga tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 As tau( 1) = ( 1.2500000 0.2500000 0.2500000 )
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2 Ga tau( 2) = ( 0.0000000 0.0000000 0.0000000 )
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number of k points= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( 0.1767767 0.1767767 -0.1767767), wk = 0.2500000
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k( 3) = ( -0.3535534 -0.3535534 0.3535534), wk = 0.1250000
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k( 4) = ( 0.3535534 0.0000000 0.0000000), wk = 0.1875000
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k( 5) = ( -0.1767767 -0.5303301 0.5303301), wk = 0.7500000
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k( 6) = ( 0.0000000 -0.3535534 0.3535534), wk = 0.3750000
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k( 7) = ( -0.7071068 0.0000000 0.0000000), wk = 0.0937500
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k( 8) = ( -0.7071068 0.3535534 0.0000000), wk = 0.1875000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500
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k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.2500000
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k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.1250000
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k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000
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k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.7500000
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k( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.3750000
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k( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0937500
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k( 8) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.1875000
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Dense grid: 19195 G-vectors FFT dimensions: ( 40, 40, 40)
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Dynamical RAM for wfc: 0.58 MB
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Dynamical RAM for wfc (w. buffer): 5.25 MB
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Dynamical RAM for str. fact: 0.59 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 1.31 MB
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Dynamical RAM for qrad: 2.49 MB
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Dynamical RAM for rho,v,vnew: 2.34 MB
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Dynamical RAM for rhoin: 0.78 MB
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Dynamical RAM for rho*nmix: 4.69 MB
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Dynamical RAM for G-vectors: 1.24 MB
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Dynamical RAM for h,s,v(r/c): 0.05 MB
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Dynamical RAM for <psi|beta>: 0.01 MB
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Dynamical RAM for psi: 1.17 MB
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Dynamical RAM for hpsi: 1.17 MB
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Dynamical RAM for wfcinit/wfcrot: 1.17 MB
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Estimated static dynamical RAM per process > 17.33 MB
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Estimated max dynamical RAM per process > 24.41 MB
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Initial potential from superposition of free atoms
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starting charge 27.9977, renormalised to 28.0000
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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= 60.00 Ry beta= 0.40
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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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99 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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193339 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 = 3.1
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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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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103 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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193339 MiB available memory on the node where the printing process lives
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------------------
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ethr = 2.10E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 0.9 secs
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total energy = -364.53565533 Ry
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estimated scf accuracy < 0.06141633 Ry
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iteration # 2 ecut= 60.00 Ry beta= 0.40
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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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106 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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193339 MiB available memory on the node where the printing process lives
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------------------
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ethr = 2.19E-04, avg # of iterations = 2.0
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total cpu time spent up to now is 1.2 secs
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total energy = -364.53639127 Ry
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estimated scf accuracy < 0.01133374 Ry
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iteration # 3 ecut= 60.00 Ry beta= 0.40
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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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106 MiB given to the printing process from OS
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0 MiB allocation reported by mallinfo(arena+hblkhd)
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193338 MiB available memory on the node where the printing process lives
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------------------
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ethr = 4.05E-05, avg # of iterations = 2.9
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total cpu time spent up to now is 1.5 secs
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total energy = -364.53710125 Ry
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estimated scf accuracy < 0.00117487 Ry
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iteration # 4 ecut= 60.00 Ry beta= 0.40
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Davidson diagonalization with overlap
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---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
107 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
193337 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 4.20E-06, avg # of iterations = 3.1
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -364.53722107 Ry
|
|
estimated scf accuracy < 0.00005362 Ry
|
|
|
|
iteration # 5 ecut= 60.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
108 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
193337 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.91E-07, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 2.1 secs
|
|
|
|
total energy = -364.53722360 Ry
|
|
estimated scf accuracy < 0.00000669 Ry
|
|
|
|
iteration # 6 ecut= 60.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
108 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
193337 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.39E-08, avg # of iterations = 2.1
|
|
|
|
total cpu time spent up to now is 2.4 secs
|
|
|
|
total energy = -364.53722437 Ry
|
|
estimated scf accuracy < 0.00000030 Ry
|
|
|
|
iteration # 7 ecut= 60.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
109 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
193336 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 1.06E-09, avg # of iterations = 2.6
|
|
|
|
total cpu time spent up to now is 2.7 secs
|
|
|
|
total energy = -364.53722445 Ry
|
|
estimated scf accuracy < 0.00000002 Ry
|
|
|
|
iteration # 8 ecut= 60.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
109 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
193323 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 7.82E-11, avg # of iterations = 2.0
|
|
|
|
total cpu time spent up to now is 3.1 secs
|
|
|
|
total energy = -364.53722445 Ry
|
|
estimated scf accuracy < 7.9E-09 Ry
|
|
|
|
iteration # 9 ecut= 60.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
110 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
193304 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 2.84E-11, avg # of iterations = 2.8
|
|
|
|
total cpu time spent up to now is 3.4 secs
|
|
|
|
total energy = -364.53722445 Ry
|
|
estimated scf accuracy < 2.0E-09 Ry
|
|
|
|
iteration # 10 ecut= 60.00 Ry beta= 0.40
|
|
Davidson diagonalization with overlap
|
|
|
|
---- Real-time Memory Report at c_bands before calling an iterative solver
|
|
110 MiB given to the printing process from OS
|
|
0 MiB allocation reported by mallinfo(arena+hblkhd)
|
|
193303 MiB available memory on the node where the printing process lives
|
|
------------------
|
|
ethr = 7.06E-12, avg # of iterations = 2.4
|
|
|
|
total cpu time spent up to now is 3.7 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev):
|
|
|
|
-26.9689 -26.9689 -26.9689 -26.9466 -26.9466 -6.4791 -6.4791 -6.4791
|
|
-6.3986 -6.3986 -4.2505 8.5514 8.5514 8.5514 8.8051 12.2254
|
|
|
|
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 0.0000 0.0000
|
|
|
|
k = 0.1768 0.1768-0.1768 ( 2406 PWs) bands (ev):
|
|
|
|
-26.9584 -26.9563 -26.9563 -26.9412 -26.9412 -6.5154 -6.4630 -6.4630
|
|
-6.3970 -6.3970 -3.5605 4.3274 7.8665 7.8665 9.8292 13.0971
|
|
|
|
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 0.0000 0.0000
|
|
|
|
k =-0.3536-0.3536 0.3536 ( 2392 PWs) bands (ev):
|
|
|
|
-26.9521 -26.9521 -26.9443 -26.9416 -26.9416 -6.5460 -6.4540 -6.4540
|
|
-6.3935 -6.3935 -2.4889 1.8290 7.3998 7.3998 9.3749 13.1444
|
|
|
|
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 0.0000 0.0000
|
|
|
|
k = 0.3536 0.0000 0.0000 ( 2413 PWs) bands (ev):
|
|
|
|
-26.9668 -26.9637 -26.9637 -26.9507 -26.9427 -6.5382 -6.4537 -6.4537
|
|
-6.4123 -6.3915 -3.3256 4.3627 6.8446 6.8446 10.4190 11.6798
|
|
|
|
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 0.0000 0.0000
|
|
|
|
k =-0.1768-0.5303 0.5303 ( 2395 PWs) bands (ev):
|
|
|
|
-26.9573 -26.9568 -26.9522 -26.9396 -26.9381 -6.5601 -6.4448 -6.4382
|
|
-6.4080 -6.3917 -2.2002 2.1902 5.2703 6.4947 10.6331 13.1531
|
|
|
|
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 0.0000 0.0000
|
|
|
|
k = 0.0000-0.3536 0.3536 ( 2385 PWs) bands (ev):
|
|
|
|
-26.9525 -26.9454 -26.9448 -26.9321 -26.9307 -6.5443 -6.4487 -6.4408
|
|
-6.4002 -6.3939 -2.6140 2.8183 5.1421 7.3205 11.1573 14.1569
|
|
|
|
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 0.0000 0.0000
|
|
|
|
k =-0.7071 0.0000 0.0000 ( 2402 PWs) bands (ev):
|
|
|
|
-26.9597 -26.9583 -26.9583 -26.9475 -26.9382 -6.5817 -6.4276 -6.4276
|
|
-6.4240 -6.3842 -1.7491 1.6419 5.8520 5.8520 9.8747 10.0941
|
|
|
|
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 0.0000 0.0000
|
|
|
|
k =-0.7071 0.3536 0.0000 ( 2400 PWs) bands (ev):
|
|
|
|
-26.9575 -26.9555 -26.9503 -26.9499 -26.9425 -6.5664 -6.4416 -6.4316
|
|
-6.4079 -6.3998 -1.6913 1.8271 4.9779 5.1653 13.0830 13.1833
|
|
|
|
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 0.0000 0.0000
|
|
|
|
highest occupied, lowest unoccupied level (ev): 8.5514 8.8051
|
|
|
|
! total energy = -364.53722445 Ry
|
|
estimated scf accuracy < 1.8E-10 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
one-electron contribution = -192.70272089 Ry
|
|
hartree contribution = 114.38958389 Ry
|
|
xc contribution = -87.81159336 Ry
|
|
ewald contribution = -198.41249409 Ry
|
|
|
|
convergence has been achieved in 10 iterations
|
|
|
|
Forces acting on atoms (cartesian axes, Ry/au):
|
|
|
|
atom 1 type 1 force = -0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000
|
|
The non-local contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 -0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000000 0.00000000 0.00000000
|
|
The ionic contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000
|
|
The local contribution to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 -0.00000000
|
|
The core correction contribution to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = -0.00000000 -0.00000000 0.00000000
|
|
The Hubbard contrib. to forces
|
|
atom 1 type 1 force = 0.00000000 0.00000000 0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
The SCF correction term to forces
|
|
atom 1 type 1 force = -0.00000000 -0.00000000 -0.00000000
|
|
atom 2 type 2 force = 0.00000000 0.00000000 0.00000000
|
|
|
|
Total force = 0.000000 Total SCF correction = 0.000000
|
|
|
|
|
|
Computing stress (Cartesian axis) and pressure
|
|
|
|
total stress (Ry/bohr**3) (kbar) P= -835.41
|
|
-0.00567903 0.00000000 0.00000000 -835.41 0.00 0.00
|
|
0.00000000 -0.00567903 0.00000000 0.00 -835.41 0.00
|
|
0.00000000 0.00000000 -0.00567903 0.00 0.00 -835.41
|
|
|
|
kinetic stress (kbar) 88964.41 -0.00 -0.00
|
|
-0.00 88964.41 -0.00
|
|
-0.00 -0.00 88964.41
|
|
|
|
local stress (kbar) -1686.87 -0.00 -0.00
|
|
-0.00 -1686.87 -0.00
|
|
-0.00 -0.00 -1686.87
|
|
|
|
nonloc. stress (kbar) -64901.15 0.00 0.00
|
|
0.00 -64901.15 -0.00
|
|
0.00 -0.00 -64901.15
|
|
|
|
hartree stress (kbar) 18414.07 0.00 0.00
|
|
0.00 18414.07 0.00
|
|
0.00 0.00 18414.07
|
|
|
|
exc-cor stress (kbar) 14049.81 0.00 0.00
|
|
0.00 14049.81 0.00
|
|
0.00 0.00 14049.81
|
|
|
|
corecor stress (kbar) -23735.87 0.00 -0.00
|
|
0.00 -23735.87 -0.00
|
|
-0.00 -0.00 -23735.87
|
|
|
|
ewald stress (kbar) -31939.81 0.00 0.00
|
|
0.00 -31939.81 0.00
|
|
0.00 0.00 -31939.81
|
|
|
|
hubbard stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
DFT-D stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
XDM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
dft-nl stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
TS-vdW stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
MDB stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
3D-RISM stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw-soc/tempdir/GaAs.save/ :
|
|
XML data file, charge density, pseudopotentials, collected wavefunctions
|
|
|
|
init_run : 0.24s CPU 0.25s WALL ( 1 calls)
|
|
electrons : 3.38s CPU 3.40s WALL ( 1 calls)
|
|
forces : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
stress : 0.25s CPU 0.26s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.11s CPU 0.12s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
wfcinit:wfcr : 0.10s CPU 0.10s WALL ( 8 calls)
|
|
potinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
hinit0 : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.75s CPU 2.76s WALL ( 11 calls)
|
|
sum_band : 0.58s CPU 0.58s WALL ( 11 calls)
|
|
v_of_rho : 0.03s CPU 0.03s WALL ( 11 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 11 calls)
|
|
v_xc : 0.03s CPU 0.03s WALL ( 13 calls)
|
|
mix_rho : 0.02s CPU 0.02s WALL ( 11 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.13s CPU 0.13s WALL ( 200 calls)
|
|
cegterg : 2.37s CPU 2.39s WALL ( 88 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:wei : 0.00s CPU 0.00s WALL ( 11 calls)
|
|
sum_band:loo : 0.56s CPU 0.56s WALL ( 11 calls)
|
|
sum_band:buf : 0.01s CPU 0.01s WALL ( 88 calls)
|
|
sum_band:ini : 0.06s CPU 0.06s WALL ( 88 calls)
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.06s CPU 0.07s WALL ( 301 calls)
|
|
cegterg:over : 0.07s CPU 0.07s WALL ( 221 calls)
|
|
cegterg:upda : 0.03s CPU 0.04s WALL ( 221 calls)
|
|
cegterg:last : 0.05s CPU 0.05s WALL ( 176 calls)
|
|
h_psi : 2.21s CPU 2.23s WALL ( 317 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 221 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.06s CPU 0.06s WALL ( 317 calls)
|
|
vloc_psi : 2.08s CPU 2.10s WALL ( 317 calls)
|
|
add_vuspsi : 0.06s CPU 0.06s WALL ( 317 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.06s WALL ( 357 calls)
|
|
fft : 0.01s CPU 0.01s WALL ( 41 calls)
|
|
ffts : 0.00s CPU 0.00s WALL ( 11 calls)
|
|
fftw : 2.06s CPU 2.07s WALL ( 8816 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 3.96s CPU 4.00s WALL
|
|
|
|
|
|
This run was terminated on: 12:40: 2 25Jul2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|