mirror of https://gitlab.com/QEF/q-e.git
995 lines
34 KiB
Plaintext
995 lines
34 KiB
Plaintext
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Program PWSCF v.6.5Max starts on 3Dec2019 at 18: 6:20
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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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file B.pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
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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 367 187 61 24911 8849 1637
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bravais-lattice index = 4
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lattice parameter (alat) = 4.7419 a.u.
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unit-cell volume = 397.0601 (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 = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 Ry
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convergence threshold = 1.0E-14
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
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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 4.300000 )
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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 0.232558 )
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PseudoPot. # 1 for N read from file:
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../../pseudo/N.pbe-n-rrkjus_psl.1.0.0.UPF
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MD5 check sum: ada94e3ed05223de5319d0572dc76806
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Pseudo is Ultrasoft + core correction, Zval = 5.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1085 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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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for B read from file:
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../../pseudo/B.pbe-n-rrkjus_psl.1.0.0.UPF
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MD5 check sum: 21bc42b8719306ef1fe0545c7dabf1c6
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Pseudo is Ultrasoft + core correction, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.6.3MaX
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Using radial grid of 1059 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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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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N 5.00 14.00674 N ( 1.00)
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B 3.00 10.81000 B ( 1.00)
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Simplified LDA+U calculation (l_max = 1) with parameters (eV):
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atomic species L U alpha J0 beta
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N 1 2.0000 0.0000 0.0000 0.0000
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12 Sym. Ops. (no inversion) found ( 8 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 [0,1,0]
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cryst. s( 2) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 -1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 ) f =( -0.5000000 )
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( -1 -1 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 5 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 )
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( -1 0 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 6 180 deg rotation - cryst. axis [2,1,0]
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cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 7) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 )
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( -1 -1 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 1 1 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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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 ) f =( -0.5000000 )
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( -1 0 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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point group D_3h (-62m)
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there are 6 classes
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the character table:
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E 2C3 3C2 s_h 2S3 3s_v
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A'_1 1.00 1.00 1.00 1.00 1.00 1.00
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A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00
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E' 2.00 -1.00 0.00 2.00 -1.00 0.00
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A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E'' 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2 2 6 5
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180 deg rotation - cart. axis [0,1,0]
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s_h 7
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inv. 180 deg rotation - cart. axis [0,0,1]
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2S3 9 10
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inv. 60 deg rotation - cryst. axis [0,0,1]
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3s_v 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 N tau( 1) = ( 0.0000000 -0.2886751 0.0000000 )
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2 B tau( 2) = ( 0.0000000 0.2886751 0.0000000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 N tau( 1) = ( -0.1666667 -0.3333333 0.0000000 )
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2 B tau( 2) = ( 0.1666667 0.3333333 0.0000000 )
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number of k points= 4
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.2886751 0.0000000), wk = 0.7500000
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k( 3) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000
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k( 4) = ( 0.2500000 0.4330127 0.0000000), wk = 0.7500000
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cryst. coord.
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.2500000 0.0000000), wk = 0.7500000
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k( 3) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.3750000
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k( 4) = ( 0.2500000 0.2500000 0.0000000), wk = 0.7500000
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Dense grid: 24911 G-vectors FFT dimensions: ( 24, 24, 108)
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Smooth grid: 8849 G-vectors FFT dimensions: ( 18, 18, 72)
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Dynamical RAM for wfc: 0.07 MB
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Dynamical RAM for wfc (w. buffer): 0.34 MB
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Dynamical RAM for U proj.: 0.05 MB
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Dynamical RAM for U proj. (w. buff.): 0.25 MB
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Dynamical RAM for str. fact: 0.76 MB
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Dynamical RAM for local pot: 0.00 MB
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Dynamical RAM for nlocal pot: 0.27 MB
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Dynamical RAM for qrad: 0.54 MB
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Dynamical RAM for rho,v,vnew: 2.56 MB
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Dynamical RAM for rhoin: 0.85 MB
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Dynamical RAM for rho*nmix: 6.08 MB
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Dynamical RAM for G-vectors: 1.49 MB
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Dynamical RAM for h,s,v(r/c): 0.01 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 0.27 MB
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Dynamical RAM for hpsi: 0.27 MB
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Dynamical RAM for spsi: 0.27 MB
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Dynamical RAM for wfcinit/wfcrot: 0.27 MB
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Dynamical RAM for addusdens: 16.72 MB
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Dynamical RAM for addusforce: 18.06 MB
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Dynamical RAM for addusstress: 19.01 MB
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Estimated static dynamical RAM per process > 16.66 MB
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Estimated max dynamical RAM per process > 35.67 MB
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Check: negative core charge= -0.000008
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Initial potential from superposition of free atoms
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starting charge 7.99971, renormalised to 8.00000
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negative rho (up, down): 1.225E-04 0.000E+00
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--- in v_hubbard ---
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Hubbard energy 0.1102
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-------
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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 3.00000
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eigenvalues:
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0.500 0.500 0.500
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eigenvectors:
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1.000 0.000 0.000
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0.000 1.000 0.000
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0.000 0.000 1.000
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occupations:
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0.500 0.000 0.000
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0.000 0.500 0.000
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0.000 0.000 0.500
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N of occupied +U levels = 3.000000
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.8 secs
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Self-consistent Calculation
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iteration # 1 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 2.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 5.64937
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eigenvalues:
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0.940 0.940 0.945
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eigenvectors:
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0.000 0.000 1.000
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0.056 0.944 0.000
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0.944 0.056 0.000
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occupations:
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0.945 0.000 -0.000
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0.000 0.940 0.000
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-0.000 0.000 0.940
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N of occupied +U levels = 5.649367
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--- exit write_ns ---
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negative rho (up, down): 2.755E-04 0.000E+00
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--- in v_hubbard ---
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Hubbard energy 0.0243
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-------
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total cpu time spent up to now is 0.9 secs
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total energy = -26.76525931 Ry
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Harris-Foulkes estimate = -26.94955732 Ry
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estimated scf accuracy < 0.40903238 Ry
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iteration # 2 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 5.11E-03, avg # of iterations = 2.2
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 5.34592
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eigenvalues:
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0.858 0.907 0.907
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eigenvectors:
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1.000 0.000 0.000
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0.000 0.057 0.943
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0.000 0.943 0.057
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occupations:
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0.858 0.000 -0.000
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0.000 0.907 0.000
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-0.000 0.000 0.907
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N of occupied +U levels = 5.345922
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--- exit write_ns ---
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negative rho (up, down): 1.043E-03 0.000E+00
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--- in v_hubbard ---
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Hubbard energy 0.0325
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-------
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total cpu time spent up to now is 1.0 secs
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total energy = -26.86070030 Ry
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Harris-Foulkes estimate = -26.95412581 Ry
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estimated scf accuracy < 0.17867177 Ry
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iteration # 3 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.23E-03, avg # of iterations = 2.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 5.51894
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eigenvalues:
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0.903 0.928 0.928
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eigenvectors:
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1.000 0.000 0.000
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0.000 0.056 0.944
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0.000 0.944 0.056
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occupations:
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0.903 0.000 -0.000
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0.000 0.928 0.000
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-0.000 0.000 0.928
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N of occupied +U levels = 5.518943
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--- exit write_ns ---
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negative rho (up, down): 4.006E-04 0.000E+00
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--- in v_hubbard ---
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Hubbard energy 0.0330
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-------
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total cpu time spent up to now is 1.1 secs
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total energy = -26.89909435 Ry
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Harris-Foulkes estimate = -26.89933693 Ry
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estimated scf accuracy < 0.00206123 Ry
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iteration # 4 ecut= 30.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.58E-05, avg # of iterations = 3.0
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 5.52641
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eigenvalues:
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0.907 0.928 0.928
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eigenvectors:
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1.000 0.000 0.000
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0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.907 0.000 -0.000
|
|
0.000 0.928 0.000
|
|
-0.000 0.000 0.928
|
|
N of occupied +U levels = 5.526415
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.784E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0321
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.2 secs
|
|
|
|
total energy = -26.89998928 Ry
|
|
Harris-Foulkes estimate = -26.90007431 Ry
|
|
estimated scf accuracy < 0.00026574 Ry
|
|
|
|
iteration # 5 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.32E-06, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.52096
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.906 0.000 -0.000
|
|
0.000 0.927 0.000
|
|
-0.000 0.000 0.927
|
|
N of occupied +U levels = 5.520957
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.966E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0323
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.3 secs
|
|
|
|
total energy = -26.90003296 Ry
|
|
Harris-Foulkes estimate = -26.90005754 Ry
|
|
estimated scf accuracy < 0.00004499 Ry
|
|
|
|
iteration # 6 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 5.62E-07, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.52242
|
|
eigenvalues:
|
|
0.906 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.906 0.000 -0.000
|
|
0.000 0.927 0.000
|
|
-0.000 0.000 0.927
|
|
N of occupied +U levels = 5.522421
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.888E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0323
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.4 secs
|
|
|
|
total energy = -26.90004034 Ry
|
|
Harris-Foulkes estimate = -26.90004051 Ry
|
|
estimated scf accuracy < 0.00000051 Ry
|
|
|
|
iteration # 7 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.33E-09, avg # of iterations = 3.5
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.52290
|
|
eigenvalues:
|
|
0.907 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.907 0.000 -0.000
|
|
0.000 0.927 0.000
|
|
-0.000 0.000 0.927
|
|
N of occupied +U levels = 5.522899
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.902E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0322
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.5 secs
|
|
|
|
total energy = -26.90004062 Ry
|
|
Harris-Foulkes estimate = -26.90004068 Ry
|
|
estimated scf accuracy < 0.00000020 Ry
|
|
|
|
iteration # 8 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 2.51E-09, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.52278
|
|
eigenvalues:
|
|
0.907 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.907 0.000 -0.000
|
|
0.000 0.927 0.000
|
|
-0.000 0.000 0.927
|
|
N of occupied +U levels = 5.522780
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.902E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0322
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.6 secs
|
|
|
|
total energy = -26.90004063 Ry
|
|
Harris-Foulkes estimate = -26.90004064 Ry
|
|
estimated scf accuracy < 5.0E-09 Ry
|
|
|
|
iteration # 9 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 6.21E-11, avg # of iterations = 2.8
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.52275
|
|
eigenvalues:
|
|
0.907 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.907 0.000 -0.000
|
|
0.000 0.927 0.000
|
|
-0.000 0.000 0.927
|
|
N of occupied +U levels = 5.522748
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.902E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0322
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.7 secs
|
|
|
|
total energy = -26.90004064 Ry
|
|
Harris-Foulkes estimate = -26.90004064 Ry
|
|
estimated scf accuracy < 1.2E-10 Ry
|
|
|
|
iteration # 10 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.56E-12, avg # of iterations = 2.2
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.52275
|
|
eigenvalues:
|
|
0.907 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.907 0.000 -0.000
|
|
0.000 0.927 0.000
|
|
-0.000 0.000 0.927
|
|
N of occupied +U levels = 5.522748
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.902E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0322
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.8 secs
|
|
|
|
total energy = -26.90004064 Ry
|
|
Harris-Foulkes estimate = -26.90004064 Ry
|
|
estimated scf accuracy < 2.9E-11 Ry
|
|
|
|
iteration # 11 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 3.67E-13, avg # of iterations = 3.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.52275
|
|
eigenvalues:
|
|
0.907 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.907 0.000 -0.000
|
|
0.000 0.927 0.000
|
|
-0.000 0.000 0.927
|
|
N of occupied +U levels = 5.522751
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.902E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0322
|
|
-------
|
|
|
|
total cpu time spent up to now is 1.9 secs
|
|
|
|
total energy = -26.90004064 Ry
|
|
Harris-Foulkes estimate = -26.90004064 Ry
|
|
estimated scf accuracy < 5.0E-12 Ry
|
|
|
|
iteration # 12 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 2.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.52275
|
|
eigenvalues:
|
|
0.907 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.907 0.000 -0.000
|
|
0.000 0.927 0.000
|
|
-0.000 0.000 0.927
|
|
N of occupied +U levels = 5.522750
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.902E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0322
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
total energy = -26.90004064 Ry
|
|
Harris-Foulkes estimate = -26.90004064 Ry
|
|
estimated scf accuracy < 3.0E-14 Ry
|
|
|
|
iteration # 13 ecut= 30.00 Ry beta= 0.70
|
|
Davidson diagonalization with overlap
|
|
ethr = 1.00E-13, avg # of iterations = 1.0
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 2.00000000
|
|
alpha( 1) = 0.00000000
|
|
atom 1 Tr[ns(na)] = 5.52275
|
|
eigenvalues:
|
|
0.907 0.927 0.927
|
|
eigenvectors:
|
|
1.000 0.000 0.000
|
|
0.000 0.056 0.944
|
|
0.000 0.944 0.056
|
|
occupations:
|
|
0.907 0.000 -0.000
|
|
0.000 0.927 0.000
|
|
-0.000 0.000 0.927
|
|
N of occupied +U levels = 5.522750
|
|
--- exit write_ns ---
|
|
|
|
negative rho (up, down): 4.902E-04 0.000E+00
|
|
--- in v_hubbard ---
|
|
Hubbard energy 0.0322
|
|
-------
|
|
|
|
total cpu time spent up to now is 2.0 secs
|
|
|
|
End of self-consistent calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1049 PWs) bands (ev):
|
|
|
|
-20.1851 -8.7056 -4.2772 -4.2772
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 1103 PWs) bands (ev):
|
|
|
|
-19.2726 -8.2972 -6.9437 -5.9763
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 1124 PWs) bands (ev):
|
|
|
|
-17.1182 -12.5608 -7.2123 -4.0283
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 1106 PWs) bands (ev):
|
|
|
|
-17.3656 -11.0055 -9.0842 -4.2264
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
highest occupied level (ev): -4.0283
|
|
|
|
! total energy = -26.90004064 Ry
|
|
Harris-Foulkes estimate = -26.90004064 Ry
|
|
estimated scf accuracy < 1.5E-15 Ry
|
|
|
|
The total energy is the sum of the following terms:
|
|
|
|
one-electron contribution = -100.84437896 Ry
|
|
hartree contribution = 52.52326920 Ry
|
|
xc contribution = -8.82032376 Ry
|
|
ewald contribution = 30.20914866 Ry
|
|
Hubbard energy = 0.03224423 Ry
|
|
|
|
convergence has been achieved in 13 iterations
|
|
|
|
negative rho (up, down): 4.902E-04 0.000E+00
|
|
|
|
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 0.00000001 0.00000000
|
|
atom 2 type 2 force = -0.00000000 -0.00000001 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 0.00000001 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
|
|
|
|
|
|
negative rho (up, down): 4.902E-04 0.000E+00
|
|
total stress (Ry/bohr**3) (kbar) P= -52.08
|
|
-0.00035627 -0.00000000 0.00000000 -52.41 -0.00 0.00
|
|
-0.00000000 -0.00035627 0.00000000 -0.00 -52.41 0.00
|
|
0.00000000 -0.00000000 -0.00034947 0.00 -0.00 -51.41
|
|
|
|
kinetic stress (kbar) 3803.99 0.00 -0.00
|
|
0.00 3803.99 -0.00
|
|
0.00 0.00 4217.54
|
|
|
|
local stress (kbar) -40284.17 -0.00 -0.00
|
|
-0.00 -40284.17 0.00
|
|
-0.00 0.00 40468.62
|
|
|
|
nonloc. stress (kbar) 108.12 -0.00 0.00
|
|
-0.00 108.12 0.00
|
|
0.00 0.00 96.48
|
|
|
|
hartree stress (kbar) 18671.25 0.00 0.00
|
|
0.00 18671.25 0.00
|
|
0.00 0.00 -17883.38
|
|
|
|
exc-cor stress (kbar) -418.18 -0.00 0.00
|
|
-0.00 -418.18 0.00
|
|
0.00 0.00 -454.65
|
|
|
|
corecor stress (kbar) -503.27 -0.00 -0.00
|
|
-0.00 -503.27 0.00
|
|
-0.00 0.00 -487.18
|
|
|
|
ewald stress (kbar) 18595.79 0.00 0.00
|
|
0.00 18595.79 0.00
|
|
0.00 0.00 -25999.52
|
|
|
|
hubbard stress (kbar) -25.93 0.00 0.00
|
|
0.00 -25.93 0.00
|
|
0.00 0.00 -9.32
|
|
|
|
london stress (kbar) 0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
0.00 0.00 0.00
|
|
|
|
DFT-D3 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
|
|
|
|
|
|
|
|
Writing output data file ./bn.save/
|
|
|
|
init_run : 0.36s CPU 0.38s WALL ( 1 calls)
|
|
electrons : 1.19s CPU 1.21s WALL ( 1 calls)
|
|
forces : 0.10s CPU 0.10s WALL ( 1 calls)
|
|
stress : 0.28s CPU 0.28s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
wfcinit:wfcr : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
potinit : 0.05s CPU 0.05s WALL ( 1 calls)
|
|
hinit0 : 0.27s CPU 0.28s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.34s CPU 0.36s WALL ( 13 calls)
|
|
sum_band : 0.35s CPU 0.35s WALL ( 13 calls)
|
|
v_of_rho : 0.30s CPU 0.31s WALL ( 14 calls)
|
|
v_h : 0.01s CPU 0.01s WALL ( 14 calls)
|
|
v_xc : 0.32s CPU 0.34s WALL ( 16 calls)
|
|
newd : 0.18s CPU 0.19s WALL ( 14 calls)
|
|
mix_rho : 0.04s CPU 0.03s WALL ( 13 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.05s CPU 0.04s WALL ( 160 calls)
|
|
cegterg : 0.30s CPU 0.32s WALL ( 52 calls)
|
|
|
|
Called by sum_band:
|
|
sum_band:bec : 0.00s CPU 0.00s WALL ( 52 calls)
|
|
addusdens : 0.23s CPU 0.24s WALL ( 13 calls)
|
|
|
|
Called by *egterg:
|
|
h_psi : 0.26s CPU 0.30s WALL ( 175 calls)
|
|
s_psi : 0.00s CPU 0.01s WALL ( 219 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 119 calls)
|
|
cdiaghg : 0.01s CPU 0.01s WALL ( 171 calls)
|
|
cegterg:over : 0.01s CPU 0.01s WALL ( 119 calls)
|
|
cegterg:upda : 0.01s CPU 0.00s WALL ( 119 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 52 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.00s CPU 0.01s WALL ( 175 calls)
|
|
vloc_psi : 0.26s CPU 0.28s WALL ( 175 calls)
|
|
add_vuspsi : 0.01s CPU 0.01s WALL ( 175 calls)
|
|
vhpsi : 0.00s CPU 0.00s WALL ( 175 calls)
|
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General routines
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calbec : 0.00s CPU 0.02s WALL ( 882 calls)
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fft : 0.10s CPU 0.11s WALL ( 205 calls)
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ffts : 0.00s CPU 0.01s WALL ( 27 calls)
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fftw : 0.27s CPU 0.29s WALL ( 1484 calls)
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interpolate : 0.01s CPU 0.01s WALL ( 14 calls)
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davcio : 0.00s CPU 0.00s WALL ( 4 calls)
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Parallel routines
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Hubbard U routines
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new_ns : 0.00s CPU 0.00s WALL ( 13 calls)
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vhpsi : 0.00s CPU 0.00s WALL ( 175 calls)
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force_hub : 0.00s CPU 0.00s WALL ( 1 calls)
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stres_hub : 0.08s CPU 0.08s WALL ( 1 calls)
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PWSCF : 2.37s CPU 2.41s WALL
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This run was terminated on: 18: 6:22 3Dec2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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