mirror of https://gitlab.com/QEF/q-e.git
524 lines
22 KiB
Plaintext
524 lines
22 KiB
Plaintext
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Program PWSCF v.6.4.1 starts on 25Sep2019 at 11:24:31
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 1 processors
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MPI processes distributed on 1 nodes
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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) = 3
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Atomic positions and unit cell read from directory:
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./gan.save/
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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 385 385 139 10179 10179 2069
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bravais-lattice index = 4
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lattice parameter (alat) = 5.9612 a.u.
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unit-cell volume = 299.0148 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 2
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number of electrons = 36.00
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number of Kohn-Sham states= 30
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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Exchange-correlation= PZ
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( 1 1 0 0 0 0 0)
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celldm(1)= 5.961200 celldm(2)= 0.000000 celldm(3)= 1.629900
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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 1.629900 )
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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 0.613535 )
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PseudoPot. # 1 for Ga read from file:
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./Ga-LDA.upf
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MD5 check sum: 876592653117dae7654c8939816812b6
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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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PseudoPot. # 2 for N read from file:
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./N-LDA.upf
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MD5 check sum: 866fc8d98626a2fc4e4cda8444e99222
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Pseudo is Norm-conserving + core correction, Zval = 5.0
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Generated using ONCVPSP code by D. R. Hamann
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Using radial grid of 1058 points, 4 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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atomic species valence mass pseudopotential
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Ga 13.00 69.72300 Ga( 1.00)
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N 5.00 14.00700 N ( 1.00)
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12 Sym. Ops. (no inversion) found ( 6 have fractional translation)
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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) = ( -1 0 0 ) f =( -0.0000000 )
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( 0 -1 0 ) ( -0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.8149500 )
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isym = 3 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 1 1 0 ) f =( -0.0000000 )
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( -1 0 0 ) ( -0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.8149500 )
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isym = 4 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 )
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( 1 1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s( 4) = ( 0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.8149500 )
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isym = 5 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 5) = ( 0 1 0 )
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( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 6) = ( -1 -1 0 )
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( 1 0 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 [0,1,0]
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cryst. s( 7) = ( 1 0 0 ) f =( -0.0000000 )
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( -1 -1 0 ) ( -0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 )
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( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.8149500 )
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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. 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( -0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 )
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( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.8149500 )
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isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0]
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cryst. s(10) = ( -1 -1 0 ) f =( -0.0000000 )
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( 0 1 0 ) ( 0.0000000 )
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( 0 0 1 ) ( 0.5000000 )
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cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 )
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( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.8149500 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 1 1 0 )
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( 0 -1 0 )
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( 0 0 1 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 )
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( 0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 0 -1 0 )
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( -1 0 0 )
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( 0 0 1 )
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cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 )
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( -0.8660254 -0.5000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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point group C_6v (6mm)
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there are 6 classes
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the character table:
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E 2C6 2C3 C2 3s_v 3s_d
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A_1 1.00 1.00 1.00 1.00 1.00 1.00
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A_2 1.00 1.00 1.00 1.00 -1.00 -1.00
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B_1 1.00 -1.00 1.00 -1.00 1.00 -1.00
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B_2 1.00 -1.00 1.00 -1.00 -1.00 1.00
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E_1 2.00 1.00 -1.00 -2.00 0.00 0.00
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E_2 2.00 -1.00 -1.00 2.00 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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2C6 3 4
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60 deg rotation - cryst. axis [0,0,1]
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2C3 5 6
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120 deg rotation - cryst. axis [0,0,1]
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C2 2
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180 deg rotation - cart. axis [0,0,1]
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3s_v 8 12 11
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inv. 180 deg rotation - cart. axis [1,0,0]
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3s_d 7 9 10
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inv. 180 deg rotation - cart. axis [0,1,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 Ga tau( 1) = ( 0.5000000 0.2886751 0.0000000 )
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2 N tau( 2) = ( 0.5000000 0.2886751 0.6135889 )
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3 Ga tau( 3) = ( -0.0000000 0.5773503 0.8149500 )
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4 N tau( 4) = ( -0.0000000 0.5773503 1.4285389 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 Ga tau( 1) = ( 0.6666667 0.3333333 0.0000000 )
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2 N tau( 2) = ( 0.6666667 0.3333333 0.3764580 )
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3 Ga tau( 3) = ( 0.3333333 0.6666667 0.5000000 )
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4 N tau( 4) = ( 0.3333333 0.6666667 0.8764580 )
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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) = ( 0.0000000 0.0000000 0.3067673), wk = 0.2500000
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k( 3) = ( 0.0000000 0.5773503 0.0000000), wk = 0.2500000
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k( 4) = ( 0.0000000 0.5773503 0.3067673), wk = 0.2500000
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k( 5) = ( 0.5000000 0.2886751 0.0000000), wk = 0.2500000
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k( 6) = ( 0.5000000 0.2886751 0.3067673), wk = 0.2500000
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k( 7) = ( 0.5000000 0.8660254 0.0000000), wk = 0.2500000
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k( 8) = ( 0.5000000 0.8660254 0.3067673), 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: 10179 G-vectors FFT dimensions: ( 25, 25, 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: 0.31 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 1.01 MB
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Dynamical RAM for qrad: 1.93 MB
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Dynamical RAM for rho,v,vnew: 1.04 MB
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Dynamical RAM for G-vectors: 0.66 MB
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Dynamical RAM for h,s,v(r/c): 0.66 MB
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Dynamical RAM for <psi|beta>: 0.02 MB
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Dynamical RAM for psi: 2.34 MB
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Dynamical RAM for hpsi: 2.34 MB
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Dynamical RAM for wfcinit/wfcrot: 1.19 MB
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Estimated static dynamical RAM per process > 6.96 MB
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Estimated max dynamical RAM per process > 12.31 MB
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Check: negative core charge= -0.000043
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The potential is recalculated from file :
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./gan.save/charge-density
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Starting wfcs are 26 randomized atomic wfcs + 4 random 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 0.7 secs
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Computing kpt #: 2 of 8
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total cpu time spent up to now is 1.0 secs
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Computing kpt #: 3 of 8
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total cpu time spent up to now is 1.3 secs
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Computing kpt #: 4 of 8
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total cpu time spent up to now is 1.7 secs
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Computing kpt #: 5 of 8
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total cpu time spent up to now is 2.0 secs
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Computing kpt #: 6 of 8
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total cpu time spent up to now is 2.3 secs
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Computing kpt #: 7 of 8
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total cpu time spent up to now is 2.6 secs
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Computing kpt #: 8 of 8
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total cpu time spent up to now is 3.0 secs
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ethr = 2.78E-13, avg # of iterations = 26.9
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total cpu time spent up to now is 3.0 secs
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End of band structure calculation
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k = 0.0000 0.0000 0.0000 ( 1279 PWs) bands (ev):
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-5.1222 -5.1218 -4.1483 -4.1483 -4.1119 -4.1119 -3.9178 -3.9044
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-3.9044 -3.5337 -3.5337 -1.4874 3.6171 10.2039 10.2039 11.2396
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11.3819 11.3819 13.0760 15.1600 20.4802 20.6908 20.6908 21.4394
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22.6517 22.6517 25.7463 27.3163 27.3163 29.0959
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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k = 0.0000 0.0000 0.3068 ( 1244 PWs) bands (ev):
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-4.8119 -4.8119 -3.7210 -3.7210 -3.7210 -3.7210 -3.4570 -3.4570
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-3.4570 -3.4570 -3.0734 -3.0734 7.1942 7.1942 10.8356 10.8356
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10.8356 10.8356 15.3353 15.3353 19.5477 19.5477 21.3294 21.3294
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21.3294 21.3294 27.3567 27.3567 30.0747 30.0747
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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k = 0.0000 0.5774 0.0000 ( 1276 PWs) bands (ev):
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-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
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-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
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8.8451 10.2551 16.0156 16.6972 17.2357 19.8620 21.4623 21.7066
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23.6943 24.3502 25.2901 27.9712 28.8810 30.9170
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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k = 0.0000 0.5774 0.3068 ( 1276 PWs) bands (ev):
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-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
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-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
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9.2024 9.2024 15.4248 15.4248 18.8042 18.8042 21.2496 21.2496
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23.3916 23.3916 26.4964 26.4964 32.2331 32.2331
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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k = 0.5000 0.2887 0.0000 ( 1276 PWs) bands (ev):
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-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
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-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
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8.8451 10.2551 16.0156 16.6972 17.2357 19.8620 21.4623 21.7066
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23.6943 24.3502 25.2901 27.9712 28.8810 30.9170
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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
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k = 0.5000 0.2887 0.3068 ( 1276 PWs) bands (ev):
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-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
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-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
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9.2024 9.2024 15.4248 15.4248 18.8042 18.8042 21.2496 21.2496
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23.3916 23.3916 26.4964 26.4964 32.2331 32.2331
|
|
|
|
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.8660 0.0000 ( 1276 PWs) bands (ev):
|
|
|
|
-5.1153 -4.7343 -4.3252 -4.2164 -4.0764 -3.8885 -3.7018 -3.6339
|
|
-3.6155 -3.5434 -1.5820 -0.5792 4.2826 5.5101 6.6453 8.2721
|
|
8.8451 10.2551 16.0156 16.6972 17.2357 19.8620 21.4623 21.7066
|
|
23.6943 24.3502 25.2901 27.9712 28.8810 30.9170
|
|
|
|
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.5000 0.8660 0.3068 ( 1276 PWs) bands (ev):
|
|
|
|
-4.8925 -4.8925 -3.9923 -3.9923 -3.9365 -3.9365 -3.7847 -3.7847
|
|
-3.7484 -3.7484 -1.0708 -1.0708 4.0953 4.0953 9.1693 9.1693
|
|
9.2024 9.2024 15.4248 15.4248 18.8042 18.8042 21.2496 21.2496
|
|
23.3916 23.3916 26.4964 26.4964 32.2331 32.2331
|
|
|
|
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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
highest occupied, lowest unoccupied level (ev): 11.3819 13.0760
|
|
|
|
Writing output data file ./gan.save/
|
|
|
|
init_run : 0.15s CPU 0.15s WALL ( 1 calls)
|
|
electrons : 2.58s CPU 2.64s 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 : 0.14s CPU 0.15s WALL ( 8 calls)
|
|
potinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hinit0 : 0.14s CPU 0.14s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 2.58s CPU 2.64s 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 0.00s WALL ( 8 calls)
|
|
cegterg : 2.42s CPU 2.47s WALL ( 14 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.89s CPU 1.93s WALL ( 237 calls)
|
|
g_psi : 0.01s CPU 0.01s WALL ( 215 calls)
|
|
cdiaghg : 0.30s CPU 0.31s WALL ( 223 calls)
|
|
cegterg:over : 0.16s CPU 0.16s WALL ( 215 calls)
|
|
cegterg:upda : 0.12s CPU 0.12s WALL ( 215 calls)
|
|
cegterg:last : 0.06s CPU 0.06s WALL ( 38 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.07s CPU 0.07s WALL ( 237 calls)
|
|
vloc_psi : 1.75s CPU 1.79s WALL ( 237 calls)
|
|
add_vuspsi : 0.06s CPU 0.06s WALL ( 237 calls)
|
|
|
|
General routines
|
|
calbec : 0.06s CPU 0.07s WALL ( 237 calls)
|
|
fft : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
fftw : 1.63s CPU 1.66s WALL ( 6684 calls)
|
|
davcio : 0.00s CPU 0.00s WALL ( 16 calls)
|
|
|
|
Parallel routines
|
|
|
|
PWSCF : 2.94s CPU 3.00s WALL
|
|
|
|
|
|
This run was terminated on: 11:24:34 25Sep2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|