mirror of https://gitlab.com/QEF/q-e.git
601 lines
23 KiB
Plaintext
601 lines
23 KiB
Plaintext
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Program PWSCF v.7.3.1 starts on 25Jul2024 at 12:40: 3
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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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193346 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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/home/colonna_n/CODES/q-e-kcw-soc/tempdir/GaAs.save/
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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 955 955 271 19195 19195 2975
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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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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 = 0.2500000
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k( 2) = ( 0.3535534 0.3535534 -0.3535534), wk = 0.2500000
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k( 3) = ( 0.3535534 -0.3535534 0.3535534), wk = 0.2500000
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k( 4) = ( 0.7071068 0.0000000 0.0000000), wk = 0.2500000
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k( 5) = ( -0.3535534 0.3535534 0.3535534), wk = 0.2500000
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k( 6) = ( 0.0000000 0.7071068 0.0000000), wk = 0.2500000
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k( 7) = ( 0.0000000 0.0000000 0.7071068), wk = 0.2500000
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k( 8) = ( 0.3535534 0.3535534 0.3535534), wk = 0.2500000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.2500000
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k( 2) = ( 0.0000000 0.0000000 0.5000000), wk = 0.2500000
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k( 3) = ( 0.0000000 0.5000000 0.0000000), wk = 0.2500000
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k( 4) = ( 0.0000000 0.5000000 0.5000000), wk = 0.2500000
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k( 5) = ( 0.5000000 0.0000000 0.0000000), wk = 0.2500000
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k( 6) = ( 0.5000000 0.0000000 0.5000000), wk = 0.2500000
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k( 7) = ( 0.5000000 0.5000000 0.0000000), wk = 0.2500000
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k( 8) = ( 0.5000000 0.5000000 0.5000000), wk = 0.2500000
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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): 0.58 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 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 > 11.88 MB
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Estimated max dynamical RAM per process > 14.27 MB
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The potential is recalculated from file :
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/home/colonna_n/CODES/q-e-kcw-soc/tempdir/GaAs.save/charge-density
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Starting wfcs are 18 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 8
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total cpu time spent up to now is 0.4 secs
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Computing kpt #: 2 of 8
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total cpu time spent up to now is 0.6 secs
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Computing kpt #: 3 of 8
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total cpu time spent up to now is 0.9 secs
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Computing kpt #: 4 of 8
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total cpu time spent up to now is 1.1 secs
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Computing kpt #: 5 of 8
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total cpu time spent up to now is 1.4 secs
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Computing kpt #: 6 of 8
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total cpu time spent up to now is 1.6 secs
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Computing kpt #: 7 of 8
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total cpu time spent up to now is 1.8 secs
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Computing kpt #: 8 of 8
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total cpu time spent up to now is 2.1 secs
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ethr = 1.43E-12, avg # of iterations = 24.6
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total cpu time spent up to now is 2.1 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev):
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-26.9687 -26.9687 -26.9687 -26.9464 -26.9464 -6.4792 -6.4792 -6.4792
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-6.3988 -6.3988 -4.2505 8.5515 8.5515 8.5515 8.8051 12.2253
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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 0.0000 0.0000
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k = 0.3536 0.3536-0.3536 ( 2392 PWs) bands (ev):
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-26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
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-6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998 9.3749 13.1444
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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 0.0000 0.0000
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k = 0.3536-0.3536 0.3536 ( 2392 PWs) bands (ev):
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-26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
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-6.3937 -6.3937 -2.4889 1.8290 7.3998 7.3998 9.3749 13.1444
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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
|
|
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):
|
|
|
|
-26.9595 -26.9581 -26.9581 -26.9474 -26.9380 -6.5819 -6.4277 -6.4277
|
|
-6.4242 -6.3843 -1.7490 1.6418 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 =-0.3536 0.3536 0.3536 ( 2392 PWs) bands (ev):
|
|
|
|
-26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
|
|
-6.3937 -6.3937 -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 = 0.0000 0.7071 0.0000 ( 2402 PWs) bands (ev):
|
|
|
|
-26.9595 -26.9581 -26.9581 -26.9474 -26.9380 -6.5819 -6.4277 -6.4277
|
|
-6.4242 -6.3843 -1.7490 1.6418 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 = 0.0000 0.0000 0.7071 ( 2402 PWs) bands (ev):
|
|
|
|
-26.9595 -26.9581 -26.9581 -26.9474 -26.9380 -6.5819 -6.4277 -6.4277
|
|
-6.4242 -6.3843 -1.7490 1.6418 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 = 0.3536 0.3536 0.3536 ( 2392 PWs) bands (ev):
|
|
|
|
-26.9519 -26.9519 -26.9441 -26.9414 -26.9414 -6.5462 -6.4541 -6.4541
|
|
-6.3937 -6.3937 -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
|
|
|
|
highest occupied, lowest unoccupied level (ev): 8.5515 8.8051
|
|
|
|
Writing all to output data dir /home/colonna_n/CODES/q-e-kcw-soc/tempdir/GaAs.save/ :
|
|
XML data file, pseudopotentials, collected wavefunctions
|
|
|
|
init_run : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
electrons : 1.87s CPU 1.90s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
wfcinit:wfcr : 0.10s CPU 0.11s WALL ( 8 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.09s CPU 0.09s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 1.87s CPU 1.90s WALL ( 1 calls)
|
|
v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
v_xc : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.00s CPU 0.01s WALL ( 8 calls)
|
|
cegterg : 1.71s CPU 1.74s WALL ( 16 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
cdiaghg : 0.05s CPU 0.05s WALL ( 205 calls)
|
|
cegterg:over : 0.06s CPU 0.06s WALL ( 197 calls)
|
|
cegterg:upda : 0.03s CPU 0.03s WALL ( 197 calls)
|
|
cegterg:last : 0.05s CPU 0.05s WALL ( 149 calls)
|
|
h_psi : 1.58s CPU 1.61s WALL ( 221 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 197 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 221 calls)
|
|
vloc_psi : 1.49s CPU 1.52s WALL ( 221 calls)
|
|
add_vuspsi : 0.04s CPU 0.04s WALL ( 221 calls)
|
|
|
|
General routines
|
|
calbec : 0.04s CPU 0.04s WALL ( 221 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
fftw : 1.23s CPU 1.26s WALL ( 5220 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 2.02s CPU 2.07s WALL
|
|
|
|
|
|
This run was terminated on: 12:40: 5 25Jul2024
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|