mirror of https://gitlab.com/QEF/q-e.git
1589 lines
82 KiB
Plaintext
1589 lines
82 KiB
Plaintext
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Program PHONON v.6.5Max starts on 5Dec2019 at 19: 6:26
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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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Reading xml data from directory:
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./bn.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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file N.pbe-n-kjpaw_psl.1.0.0.UPF: wavefunction(s) 2S renormalized
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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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Check: negative core charge= -0.000008
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negative rho (up, down): 4.440E-04 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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Reading collected, re-writing distributed wavefunctions
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Phonon calculation with DFPT+U; please cite
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A. Floris et al., Phys. Rev. B 84, 161102(R) (2011)
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in publications or presentations arising from this work.
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autoval = -.1456E+00
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Irreps are as follows:
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mode # 1
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( -1.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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autoval = 0.1382E-01
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Irreps are as follows:
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mode # 2
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( -1.00000 0.00000 )
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autoval = 0.1711E+01
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Irreps are as follows:
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mode # 3
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( -0.00137 0.00000 )
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( -1.00000 0.00000 )
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( 0.00000 0.00000 )
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autoval = 0.1711E+01
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Irreps are as follows:
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mode # 4
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( -1.00000 0.00000 )
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( 0.00137 0.00000 )
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( 0.00000 0.00000 )
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autoval = 0.2106E+01
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Irreps are as follows:
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mode # 5
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( -0.00140 0.00000 )
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( -1.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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autoval = 0.2106E+01
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Irreps are as follows:
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mode # 6
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( -1.00000 0.00000 )
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( 0.00140 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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Calculation of q = 0.0000000 0.0000000 0.0000000
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phonons of BN at Gamma
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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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kinetic-energy cut-off = 30.0000 Ry
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charge density cut-off = 240.0000 Ry
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convergence threshold = 1.0E-14
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beta = 0.7000
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number of iterations used = 4
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Hubbard parameters:
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U ( 1) = 2.00000000
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celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
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celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.0000 0.0000 0.0000 )
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a(2) = ( -0.5000 0.8660 0.0000 )
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a(3) = ( 0.0000 0.0000 4.3000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 0.5774 0.0000 )
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b(2) = ( 0.0000 1.1547 0.0000 )
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b(3) = ( 0.0000 0.0000 0.2326 )
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Atoms inside the unit cell:
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Cartesian axes
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site n. atom mass positions (alat units)
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1 N 14.0067 tau( 1) = ( 0.00000 -0.28868 0.00000 )
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2 B 10.8100 tau( 2) = ( 0.00000 0.28868 0.00000 )
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Computing dynamical matrix for
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q = ( 0.0000000 0.0000000 0.0000000 )
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13 Sym.Ops. (with q -> -q+G )
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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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This transformation sends q -> -q+G
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isym = 13 identity
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cryst. s(13) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s(13) = ( 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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G cutoff = 136.6962 ( 24911 G-vectors) FFT grid: ( 24, 24,108)
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G cutoff = 68.3481 ( 8849 G-vectors) smooth grid: ( 18, 18, 72)
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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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PseudoPot. # 1 for N read from file:
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../../pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 14c48229446f9f2d411169a3abcbc3fa
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Pseudo is Projector augmented-wave + core cor, Zval = 5.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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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-kjpaw_psl.1.0.0.UPF
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MD5 check sum: 8c825a5969375aca5c2c6ad5945b3059
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Pseudo is Projector augmented-wave + core cor, Zval = 3.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Shape of augmentation charge: PSQ
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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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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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2C3 3 4
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3C2 2 6 5
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s_h 7
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2S3 9 10
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3s_v 8 11 12
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Electric field:
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Dielectric constant
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Born effective charges as d Force / d E
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Atomic displacements:
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There are 4 irreducible representations
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Representation 1 2 modes -E' To be done
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Irreps are as follows:
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mode # 1 mode # 2
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( 0.00000 0.00000 ) ( 0.00000 0.00000 )
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( 0.00000 0.00000 ) ( 0.00000 0.00000 )
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( 0.00000 0.00000 ) ( 0.00000 0.00000 )
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( -0.00137 0.00000 ) ( -1.00000 0.00000 )
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( -1.00000 0.00000 ) ( 0.00137 0.00000 )
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( 0.00000 0.00000 ) ( 0.00000 0.00000 )
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Representation 2 2 modes -E' To be done
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Irreps are as follows:
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mode # 3 mode # 4
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( -0.00140 0.00000 ) ( -1.00000 0.00000 )
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( -1.00000 0.00000 ) ( 0.00140 0.00000 )
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( 0.00000 0.00000 ) ( 0.00000 0.00000 )
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( 0.00000 0.00000 ) ( 0.00000 0.00000 )
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( 0.00000 0.00000 ) ( 0.00000 0.00000 )
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( 0.00000 0.00000 ) ( 0.00000 0.00000 )
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Representation 3 1 modes -A''2 To be done
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Irreps are as follows:
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mode # 5
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( -1.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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Representation 4 1 modes -A''2 To be done
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Irreps are as follows:
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mode # 6
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( 0.00000 0.00000 )
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( -1.00000 0.00000 )
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Atomic wfc used for the DFT+U projector are NOT orthogonalized
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Calculating the dnsbare matrix...
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DNS_BARE SYMMETRIZED IN CARTESIAN COORDINATES
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displaced atom L = 1 ipol= 1
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Hubbard atom 1 spin 1
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0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
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-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.1335779171 -0.0000000000
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-0.0000000000 -0.0000000000 -0.1335779171 -0.0000000000 0.0000000000 0.0000000000
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displaced atom L = 1 ipol= 2
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Hubbard atom 1 spin 1
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0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
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-0.0000000000 -0.0000000000 -0.1335779171 -0.0000000000 0.0000000000 0.0000000000
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0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1335779171 0.0000000000
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displaced atom L = 1 ipol= 3
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Hubbard atom 1 spin 1
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-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
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-0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
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-0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
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displaced atom L = 2 ipol= 1
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Hubbard atom 1 spin 1
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0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
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-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0173672774 -0.0000000000
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-0.0000000000 -0.0000000000 -0.0173672774 -0.0000000000 0.0000000000 0.0000000000
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displaced atom L = 2 ipol= 2
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Hubbard atom 1 spin 1
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0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
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-0.0000000000 0.0000000000 -0.0173672774 -0.0000000000 0.0000000000 -0.0000000000
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0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0173672774 0.0000000000
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displaced atom L = 2 ipol= 3
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Hubbard atom 1 spin 1
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0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
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Calculating the dnsorth_cart matrix...
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DNS_ORTH SYMMETRIZED IN CARTESIAN COORDINATES
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displaced atom L = 1 ipol= 1
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Hubbard atom 1 spin 1
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-0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
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0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0054034811 -0.0000000000
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0.0000000000 -0.0000000000 0.0054034811 -0.0000000000 -0.0000000000 0.0000000000
|
|
displaced atom L = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 0.0054034811 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0054034811 0.0000000000
|
|
displaced atom L = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
displaced atom L = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0118883236 0.0000000000
|
|
0.0000000000 0.0000000000 0.0118883236 0.0000000000 -0.0000000000 -0.0000000000
|
|
displaced atom L = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0118883236 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0118883236 -0.0000000000
|
|
displaced atom L = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
|
|
Alpha used in Ewald sum = 2.5000
|
|
|
|
negative rho (up, down): 4.440E-04 0.000E+00
|
|
|
|
Calculating the d2ns_bare matrix. It might take a while!
|
|
k point # 1 out of 4
|
|
k point # 2 out of 4
|
|
k point # 3 out of 4
|
|
k point # 4 out of 4
|
|
|
|
d2ns_bare NOT SYMMETRIZED IN CARTESIAN COORDINATES
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 1 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.8467753223 0.0455379634 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000 -2.6177688698 0.0039577361 -0.0059920913 0.0029704768
|
|
0.0000000000 -0.0000000000 -0.0059920913 0.0029704768 -0.8843656155 -0.0221066979
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0356990582 0.0178730086 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0134365772 -0.0181066620 -0.5237320645 0.0198329769
|
|
0.0000000000 -0.0000000000 -0.5237320645 0.0198329769 0.0646431646 -0.0148221979
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.6127341088 -0.0295049438 0.0101331212 -0.0154454200
|
|
0.6127341088 -0.0295049438 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0101331212 -0.0154454200 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0004388779 -0.0002730941 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0227534176 0.0004471214 -0.0004856297 0.0036317628
|
|
0.0000000000 -0.0000000000 -0.0004856297 0.0036317628 0.0079843008 -0.0005002140
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000732344 -0.0000336556 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0012481264 -0.0085232071 -0.0072839763 0.0042854782
|
|
-0.0000000000 0.0000000000 -0.0072839763 0.0042854782 -0.0027738769 -0.0013034308
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0086376696 0.0059748023 -0.0012045353 0.0017681024
|
|
0.0086376696 0.0059748023 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0012045353 0.0017681024 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 1 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0356990582 0.0178730086 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0134365772 -0.0181066620 -0.5237320645 0.0198329769
|
|
0.0000000000 -0.0000000000 -0.5237320645 0.0198329769 0.0646431646 -0.0148221979
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-1.0170334576 -0.0480152972 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.7864690963 0.0349349799 0.0452144959 0.0001497085
|
|
-0.0000000000 -0.0000000000 0.0452144959 0.0001497085 -2.0101578637 -0.0010634866
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0101331212 0.0009280443 0.6175831662 0.0284284485
|
|
0.0101331212 0.0009280443 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.6175831662 0.0284284485 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000732344 -0.0000833070 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0008006744 0.0035355524 -0.0045082214 -0.0054274216
|
|
-0.0000000000 0.0000000000 -0.0045082214 -0.0054274216 -0.0032213289 0.0071538059
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000902469 0.0002249168 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0025971064 0.0007321061 -0.0024588322 -0.0025668516
|
|
-0.0000000000 0.0000000000 -0.0024588322 -0.0025668516 -0.0023446739 -0.0028000658
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0012045353 0.0013437283 0.0040584856 -0.0060055443
|
|
-0.0012045353 0.0013437283 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0040584856 -0.0060055443 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
displaced atom L = 1 ipol= 3 displaced atom Lp = 1 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.6127341088 -0.0295049438 0.0101331212 -0.0154454200
|
|
0.6127341088 -0.0295049438 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0101331212 -0.0154454200 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
displaced atom L = 1 ipol= 3 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0101331212 0.0009280443 0.6175831662 0.0284284485
|
|
0.0101331212 0.0009280443 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.6175831662 0.0284284485 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
displaced atom L = 1 ipol= 3 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-2.3152425174 -0.0035072486 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000 -1.0355599041 0.0060500803 -0.0276476377 0.0000700377
|
|
-0.0000000000 -0.0000000000 -0.0276476377 0.0000700377 -1.1756045435 -0.0021710275
|
|
displaced atom L = 1 ipol= 3 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 0.0074167425 -0.0028973305 0.0004622348 -0.0018837368
|
|
0.0074167425 -0.0028973305 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0004622348 -0.0018837368 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
displaced atom L = 1 ipol= 3 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 0.0004622348 0.0008048697 0.0107285122 0.0032462486
|
|
0.0004622348 0.0008048697 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0107285122 0.0032462486 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
displaced atom L = 1 ipol= 3 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0113285087 -0.0000729655 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0006138469 -0.0002768884 -0.0011271287 -0.0001424338
|
|
0.0000000000 -0.0000000000 -0.0011271287 -0.0001424338 -0.0074649593 0.0006794537
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 1 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0004388779 -0.0002730941 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0227534176 0.0004471214 -0.0004856297 0.0036317628
|
|
0.0000000000 -0.0000000000 -0.0004856297 0.0036317628 0.0079843008 -0.0005002140
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000732344 -0.0000833070 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0008006744 0.0035355524 -0.0045082214 -0.0054274216
|
|
-0.0000000000 0.0000000000 -0.0045082214 -0.0054274216 -0.0032213289 0.0071538059
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 0.0074167425 -0.0028973305 0.0004622348 -0.0018837368
|
|
0.0074167425 -0.0028973305 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0004622348 -0.0018837368 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0004761002 0.0003087921 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0680170414 0.0011933907 -0.0041296418 -0.0008435354
|
|
-0.0000000000 0.0000000000 -0.0041296418 -0.0008435354 -0.0349407059 -0.0035941169
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000869632 0.0000673284 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0009337803 -0.0005008241 0.0043611616 -0.0018020120
|
|
0.0000000000 -0.0000000000 0.0043611616 -0.0018020120 0.0058552934 -0.0003145179
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0152862504 -0.0029538149 0.0016399263 -0.0005779578
|
|
-0.0152862504 -0.0029538149 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0016399263 -0.0005779578 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 1 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000732344 -0.0000336556 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0012481264 -0.0085232071 -0.0072839763 0.0042854782
|
|
-0.0000000000 0.0000000000 -0.0072839763 0.0042854782 -0.0027738769 -0.0013034308
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000902469 0.0002249168 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0025971064 0.0007321061 -0.0024588322 -0.0025668516
|
|
-0.0000000000 0.0000000000 -0.0024588322 -0.0025668516 -0.0023446739 -0.0028000658
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 0.0004622348 0.0008048697 0.0107285122 0.0032462486
|
|
0.0004622348 0.0008048697 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0107285122 0.0032462486 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000869632 0.0000673284 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0009337803 -0.0005008241 0.0043611616 -0.0018020120
|
|
0.0000000000 -0.0000000000 0.0043611616 -0.0018020120 0.0058552934 -0.0003145179
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0008752967 -0.0002671067 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0144604183 -0.0000093972 0.0026594320 0.0007628027
|
|
0.0000000000 0.0000000000 0.0026594320 0.0007628027 -0.0546711794 0.0035873347
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.0016399263 -0.0016364582 -0.0075435527 0.0031127000
|
|
0.0016399263 -0.0016364582 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0075435527 0.0031127000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
displaced atom L = 2 ipol= 3 displaced atom Lp = 1 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0086376696 0.0059748023 -0.0012045353 0.0017681024
|
|
0.0086376696 0.0059748023 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0012045353 0.0017681024 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
displaced atom L = 2 ipol= 3 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0012045353 0.0013437283 0.0040584856 -0.0060055443
|
|
-0.0012045353 0.0013437283 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0040584856 -0.0060055443 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
displaced atom L = 2 ipol= 3 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0113285087 -0.0000729655 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0006138469 -0.0002768884 -0.0011271287 -0.0001424338
|
|
0.0000000000 -0.0000000000 -0.0011271287 -0.0001424338 -0.0074649593 0.0006794537
|
|
displaced atom L = 2 ipol= 3 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0152862504 -0.0029538149 0.0016399263 -0.0005779578
|
|
-0.0152862504 -0.0029538149 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0016399263 -0.0005779578 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
displaced atom L = 2 ipol= 3 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.0016399263 -0.0016364582 -0.0075435527 0.0031127000
|
|
0.0016399263 -0.0016364582 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0075435527 0.0031127000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
displaced atom L = 2 ipol= 3 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0231877236 -0.0000653724 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0051444905 0.0003748391 -0.0007151543 0.0001518707
|
|
0.0000000000 0.0000000000 -0.0007151543 0.0001518707 -0.0091236635 -0.0006846804
|
|
|
|
dyn_hub_bare NOT SYMMETRIZED
|
|
1 1
|
|
0.0086032 -0.0004170 -0.0006017 0.0000953 -0.0013836 0.0002327
|
|
-0.0006017 0.0000953 0.0128050 0.0002643 0.0004908 -0.0013321
|
|
-0.0013836 0.0002327 0.0004908 -0.0013321 0.4618299 0.0014800
|
|
1 2
|
|
0.0004910 0.0012372 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
|
-0.0051715 0.0000394 0.0000000 -0.0000000 0.0000000 0.0000000
|
|
-0.0054481 0.0019955 -0.0000000 -0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
0.0004910 0.0012372 -0.0051715 0.0000394 -0.0054481 0.0019955
|
|
-0.0000000 0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 2
|
|
0.5301160 -0.0031581 0.0000000 0.0000000 -0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.5536653 -0.0000687 -0.0003369 -0.0000418
|
|
-0.0000000 -0.0000000 -0.0003369 -0.0000418 0.0045563 0.0000467
|
|
dyn_hub_bare SYMMETRIZED
|
|
1 1
|
|
0.4959729 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.4959729 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.5536653 0.0000000
|
|
1 2
|
|
-0.0032776 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0032776 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0003369 0.0000000
|
|
2 1
|
|
-0.0032776 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0032776 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0000000 0.0000000 -0.0003369 0.0000000
|
|
2 2
|
|
0.0107041 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0107041 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0045563 0.0000000
|
|
PHONON : 3.90s CPU 3.97s WALL
|
|
|
|
|
|
Electric Fields Calculation
|
|
|
|
iter # 1 total cpu time : 5.8 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.177E-05
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.1591453183 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1591453183 0.0000000000 0.0000000000 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.1378238886 0.0000000000 0.0795726592 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0795726592 -0.0000000000 0.1378238886 -0.0000000000
|
|
partner # 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 2 total cpu time : 7.1 secs av.it.: 7.0
|
|
thresh= 3.431E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.053E-06
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.1464245100 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1464245100 0.0000000000 0.0000000000 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1268073454 0.0000000000 0.0732122550 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0732122550 -0.0000000000 0.1268073454 -0.0000000000
|
|
partner # 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 3 total cpu time : 8.5 secs av.it.: 5.4
|
|
thresh= 2.248E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.953E-08
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.1458971827 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1458971827 0.0000000000 0.0000000000 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1263506666 0.0000000000 0.0729485914 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0729485914 -0.0000000000 0.1263506666 -0.0000000000
|
|
partner # 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
iter # 4 total cpu time : 9.9 secs av.it.: 7.0
|
|
thresh= 1.988E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.749E-10
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.1453931443 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1453931443 0.0000000000 0.0000000000 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1259141565 0.0000000000 0.0726965722 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0726965722 -0.0000000000 0.1259141565 -0.0000000000
|
|
partner # 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 5 total cpu time : 11.3 secs av.it.: 7.2
|
|
thresh= 1.322E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.224E-12
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.1453935041 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1453935041 0.0000000000 0.0000000000 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1259144681 0.0000000000 0.0726967520 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0726967520 -0.0000000000 0.1259144681 -0.0000000000
|
|
partner # 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
iter # 6 total cpu time : 12.7 secs av.it.: 7.8
|
|
thresh= 1.106E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.270E-14
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.1454017320 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1454017320 0.0000000000 0.0000000000 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1259215936 0.0000000000 0.0727008660 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0727008660 -0.0000000000 0.1259215936 -0.0000000000
|
|
partner # 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 7 total cpu time : 14.1 secs av.it.: 7.9
|
|
thresh= 1.127E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.062E-17
|
|
|
|
End of electric fields calculation
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 2.061153718 0.000000000 0.000000000 )
|
|
( 0.000000000 2.061153718 0.000000000 )
|
|
( -0.000000000 0.000000000 1.228979004 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 N
|
|
Ex ( -2.74208 0.00000 -0.00000 )
|
|
Ey ( 0.00000 -2.74208 -0.00000 )
|
|
Ez ( -0.00000 0.00000 -0.32101 )
|
|
atom 2 B
|
|
Ex ( 2.60548 -0.00000 0.00000 )
|
|
Ey ( -0.00000 2.60548 0.00000 )
|
|
Ez ( -0.00000 -0.00000 0.36808 )
|
|
|
|
DNS_SCF SYMMETRIZED IN ELECTRIC FIELD IN CARTESIAN COORDINATES
|
|
icart= 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 0.0629607968 -0.0000000000 -0.1817521649 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1817521649 0.0000000000 -0.0629607968 0.0000000000
|
|
icart= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1090512990 0.0000000000 0.0629607968 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0629607968 -0.0000000000 0.1090512990 -0.0000000000
|
|
icart= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
|
|
|
|
Representation # 1 modes # 1 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 15.7 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.181E-08
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0320275395 -0.0000000000 -0.0000438332 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000438332 -0.0000000000 0.0320275395 0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000438332 0.0000000000 -0.0320275395 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0320275395 -0.0000000000 -0.0000438332 -0.0000000000
|
|
|
|
iter # 2 total cpu time : 16.7 secs av.it.: 7.8
|
|
thresh= 2.680E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.992E-09
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0393461714 -0.0000000000 -0.0000538496 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000538496 -0.0000000000 0.0393461714 0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000538496 0.0000000000 -0.0393461714 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0393461714 -0.0000000000 -0.0000538496 -0.0000000000
|
|
|
|
iter # 3 total cpu time : 17.7 secs av.it.: 7.1
|
|
thresh= 7.740E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.601E-11
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0389503277 -0.0000000000 -0.0000533078 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000533078 -0.0000000000 0.0389503277 0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000533078 0.0000000000 -0.0389503277 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0389503277 -0.0000000000 -0.0000533078 -0.0000000000
|
|
|
|
iter # 4 total cpu time : 18.6 secs av.it.: 7.9
|
|
thresh= 4.002E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.323E-13
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0389379481 -0.0000000000 -0.0000532909 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000532909 -0.0000000000 0.0389379481 0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000532909 0.0000000000 -0.0389379481 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0389379481 -0.0000000000 -0.0000532909 -0.0000000000
|
|
|
|
iter # 5 total cpu time : 19.6 secs av.it.: 8.1
|
|
thresh= 4.820E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.911E-15
|
|
|
|
End of self-consistent calculation
|
|
dyn1 NOT SYMMETRIZED
|
|
1 1
|
|
-0.0069369 -0.0006251 0.0000895 0.0010516 0.0351029 -0.0154158
|
|
0.0000895 -0.0008772 -0.0075000 0.0002329 0.0065827 -0.0023833
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
0.0065818 0.0095787 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
-0.0072895 0.0133168 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
dyn1 SYMMETRIZED
|
|
1 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
0.0069534 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0069534 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
0.0069534 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0069534 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 2
|
|
-0.0072184 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0072184 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
dyn
|
|
1 1
|
|
28.5729022 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 28.5729022 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 31.6713766 0.0000000
|
|
1 2
|
|
-1.8968424 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -1.8968424 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 4.8092541 0.0000000
|
|
2 1
|
|
-1.8968424 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -1.8968424 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0000000 0.0000000 4.8092541 0.0000000
|
|
2 2
|
|
0.8738139 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8738139 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 9.2568045 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 20.7 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.860E-07
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.1688693549 0.0000000000 -0.0002364167 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0002364167 0.0000000000 0.1688693549 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0002364167 -0.0000000000 -0.1688693549 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1688693549 0.0000000000 -0.0002364167 0.0000000000
|
|
|
|
iter # 2 total cpu time : 21.7 secs av.it.: 8.6
|
|
thresh= 6.213E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.295E-08
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.1132344206 0.0000000000 -0.0001585279 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0001585279 0.0000000000 0.1132344206 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0001585279 -0.0000000000 -0.1132344206 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1132344206 0.0000000000 -0.0001585279 0.0000000000
|
|
|
|
iter # 3 total cpu time : 22.6 secs av.it.: 6.9
|
|
thresh= 1.515E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.572E-10
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.1119999106 0.0000000000 -0.0001567996 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0001567996 0.0000000000 0.1119999106 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0001567996 -0.0000000000 -0.1119999106 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1119999106 0.0000000000 -0.0001567996 0.0000000000
|
|
|
|
iter # 4 total cpu time : 23.6 secs av.it.: 6.9
|
|
thresh= 2.361E-06 alpha_mix = 0.700 |ddv_scf|^2 = 9.909E-13
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.1118850431 0.0000000000 -0.0001566388 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0001566388 0.0000000000 0.1118850431 -0.0000000000
|
|
partner # 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0001566388 -0.0000000000 -0.1118850431 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1118850431 0.0000000000 -0.0001566388 0.0000000000
|
|
|
|
iter # 5 total cpu time : 24.5 secs av.it.: 7.9
|
|
thresh= 9.954E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.279E-15
|
|
|
|
End of self-consistent calculation
|
|
dyn1 NOT SYMMETRIZED
|
|
1 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0018783 0.0010764 -0.0001421 -0.0002175 -0.4598923 0.0076317
|
|
1 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0004468 -0.0082617 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
|
2 1
|
|
-0.0001420 -0.0001581 -0.0004883 -0.0011867 0.0004468 0.0054320
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 2
|
|
-0.4960127 -0.0066037 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
dyn1 SYMMETRIZED
|
|
1 1
|
|
-0.4779525 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.4779525 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
-0.0005916 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0005916 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
-0.0005916 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0005916 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
dyn
|
|
1 1
|
|
1.3401980 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 1.3401980 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 31.6713766 0.0000000
|
|
1 2
|
|
-0.8614810 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8614810 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 4.8092541 0.0000000
|
|
2 1
|
|
-0.8614810 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.8614810 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 4.8092541 0.0000000
|
|
2 2
|
|
0.8665955 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8665955 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 9.2568045 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 25.1 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.726E-05
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
|
|
iter # 2 total cpu time : 25.6 secs av.it.: 7.5
|
|
thresh= 8.790E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.849E-05
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 3 total cpu time : 26.1 secs av.it.: 6.8
|
|
thresh= 6.964E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.216E-07
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
iter # 4 total cpu time : 26.6 secs av.it.: 6.8
|
|
thresh= 3.487E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.780E-09
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
iter # 5 total cpu time : 27.1 secs av.it.: 6.8
|
|
thresh= 5.272E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.091E-12
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
iter # 6 total cpu time : 27.6 secs av.it.: 6.8
|
|
thresh= 1.044E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.787E-14
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
iter # 7 total cpu time : 28.1 secs av.it.: 6.8
|
|
thresh= 2.964E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.564E-16
|
|
|
|
End of self-consistent calculation
|
|
dyn1 NOT SYMMETRIZED
|
|
1 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.4316793 -0.0000733 0.0016453 0.0001033
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
dyn1 SYMMETRIZED
|
|
1 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 -0.4316793 0.0000000
|
|
1 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0008226 0.0000000
|
|
2 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0008226 0.0000000
|
|
2 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
dyn
|
|
1 1
|
|
0.8622454 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8622454 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.7622795 0.0000000
|
|
1 2
|
|
-0.8620726 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8620726 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 2.2386043 0.0000000
|
|
2 1
|
|
-0.8620726 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8620726 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 2.2386043 0.0000000
|
|
2 2
|
|
0.8665955 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8665955 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 9.2568045 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 28.7 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.493E-05
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
|
|
iter # 2 total cpu time : 29.2 secs av.it.: 7.2
|
|
thresh= 3.864E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.576E-06
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 3 total cpu time : 29.7 secs av.it.: 6.8
|
|
thresh= 2.753E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.119E-08
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 4 total cpu time : 30.2 secs av.it.: 6.5
|
|
thresh= 2.030E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.691E-11
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 5 total cpu time : 30.7 secs av.it.: 6.8
|
|
thresh= 6.075E-07 alpha_mix = 0.700 |ddv_scf|^2 = 3.209E-13
|
|
DNSSCF SYMMETRIZED IN THE PATTERN BASIS
|
|
partner # 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 6 total cpu time : 31.2 secs av.it.: 6.5
|
|
thresh= 5.665E-08 alpha_mix = 0.700 |ddv_scf|^2 = 8.456E-15
|
|
|
|
End of self-consistent calculation
|
|
dyn1 NOT SYMMETRIZED
|
|
1 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
2 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 -0.0000000 -0.0927712 0.0000193 -0.0055269 -0.0000455
|
|
dyn1 SYMMETRIZED
|
|
1 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0463856 0.0000000
|
|
2 1
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 -0.0463856 0.0000000
|
|
2 2
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0055269 0.0000000
|
|
dyn
|
|
1 1
|
|
0.8622454 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8622454 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.3306001 0.0000000
|
|
1 2
|
|
-0.8620726 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8620726 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.2841015 0.0000000
|
|
2 1
|
|
-0.8620726 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8620726 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.2841015 0.0000000
|
|
2 2
|
|
0.8665955 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8665955 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 0.3428459 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
DNS_SCF SYMMETRIZED IN CARTESIAN COORDINATES
|
|
displaced atom L = 1 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1118851527 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.1118851527 -0.0000000000 -0.0000000000 0.0000000000
|
|
displaced atom L = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 0.1118851527 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.1118851527 0.0000000000
|
|
displaced atom L = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
displaced atom L = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0389379846 0.0000000000
|
|
0.0000000000 0.0000000000 0.0389379846 0.0000000000 -0.0000000000 -0.0000000000
|
|
displaced atom L = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0389379846 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0389379846 -0.0000000000
|
|
displaced atom L = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
|
|
dyn_hub_scf NOT SYMMETRIZED
|
|
1 1
|
|
-0.0069369 -0.0006251 0.0000895 0.0010516 0.0351029 -0.0154158
|
|
0.0000895 -0.0008772 -0.0075000 0.0002329 0.0065827 -0.0023833
|
|
-0.0018783 0.0010764 -0.0001421 -0.0002175 -0.4598923 0.0076317
|
|
1 2
|
|
0.0065818 0.0095787 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
-0.0072895 0.0133168 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0004468 -0.0082617 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
|
2 1
|
|
-0.0001420 -0.0001581 -0.0004883 -0.0011867 0.0004468 0.0054320
|
|
0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000000 -0.0000000
|
|
0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
2 2
|
|
-0.4960127 -0.0066037 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
0.0000000 0.0000000 -0.4316793 -0.0000733 0.0016453 0.0001033
|
|
-0.0000000 -0.0000000 -0.0927712 0.0000193 -0.0055269 -0.0000455
|
|
dyn_hub_scf SYMMETRIZED
|
|
1 1
|
|
-0.4779525 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.4779525 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.4316793 0.0000000
|
|
1 2
|
|
0.0063617 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0063617 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0455630 0.0000000
|
|
2 1
|
|
0.0063617 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0063617 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 -0.0455630 0.0000000
|
|
2 2
|
|
-0.0072184 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0072184 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0055269 0.0000000
|
|
dyn_hub_tot NOT SYMMETRIZED
|
|
1 1
|
|
0.0016663 -0.0010421 -0.0005122 0.0011468 0.0337193 -0.0151831
|
|
-0.0005122 -0.0007820 0.0053050 0.0004972 0.0070735 -0.0037155
|
|
-0.0032619 0.0013091 0.0003487 -0.0015496 0.0019376 0.0091116
|
|
1 2
|
|
0.0070728 0.0108159 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
|
-0.0124609 0.0133562 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0050014 -0.0062662 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
0.0003490 0.0010791 -0.0056598 -0.0011473 -0.0050014 0.0074274
|
|
0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 -0.0000000 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
2 2
|
|
0.0341032 -0.0097618 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.1219859 -0.0001419 0.0013084 0.0000615
|
|
-0.0000000 -0.0000000 -0.0931081 -0.0000225 -0.0009706 0.0000012
|
|
dyn_hub_tot SYMMETRIZED
|
|
1 1
|
|
0.0180204 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0180204 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.1219859 0.0000000
|
|
1 2
|
|
0.0030842 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0030842 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0458999 0.0000000
|
|
2 1
|
|
0.0030842 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0030842 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0458999 0.0000000
|
|
2 2
|
|
0.0034856 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0034856 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0009706 0.0000000
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 2.061153718 0.000000000 0.000000000 )
|
|
( 0.000000000 2.061153718 0.000000000 )
|
|
( -0.000000000 0.000000000 1.228979004 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 N
|
|
Ex ( -2.74208 0.00000 -0.00000 )
|
|
Ey ( 0.00000 -2.74208 -0.00000 )
|
|
Ez ( -0.00000 0.00000 -0.32101 )
|
|
atom 2 B
|
|
Ex ( 2.60548 -0.00000 0.00000 )
|
|
Ey ( -0.00000 2.60548 0.00000 )
|
|
Ez ( -0.00000 -0.00000 0.36808 )
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 1.497811 [THz] = 49.961606 [cm-1]
|
|
freq ( 2) = 1.497811 [THz] = 49.961606 [cm-1]
|
|
freq ( 3) = 1.817164 [THz] = 60.614072 [cm-1]
|
|
freq ( 4) = 25.446294 [THz] = 848.796987 [cm-1]
|
|
freq ( 5) = 40.996256 [THz] = 1367.487901 [cm-1]
|
|
freq ( 6) = 40.996256 [THz] = 1367.487901 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
freq ( 1 - 2) = 50.0 [cm-1] --> E' I+R
|
|
freq ( 3 - 3) = 60.6 [cm-1] --> A''2 I
|
|
freq ( 4 - 4) = 848.8 [cm-1] --> A''2 I
|
|
freq ( 5 - 6) = 1367.5 [cm-1] --> E' I+R
|
|
|
|
PHONON : 30.94s CPU 31.30s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
phq_init : 3.14s CPU 3.17s WALL ( 1 calls)
|
|
|
|
phq_init : 3.14s CPU 3.17s WALL ( 1 calls)
|
|
set_drhoc : 1.58s CPU 1.58s WALL ( 3 calls)
|
|
init_vloc : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
init_us_1 : 0.16s CPU 0.16s WALL ( 1 calls)
|
|
newd : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
dvanqq : 0.18s CPU 0.18s WALL ( 1 calls)
|
|
drho : 0.14s CPU 0.14s WALL ( 1 calls)
|
|
cmpt_qdipol : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
DIELECTRIC CONSTANT AND EFFECTIVE CHARGES:
|
|
solve_e : 10.02s CPU 10.13s WALL ( 1 calls)
|
|
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
zstar_eu : 0.64s CPU 0.66s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 1.99s CPU 2.02s WALL ( 1 calls)
|
|
phqscf : 16.38s CPU 16.54s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 16.38s CPU 16.54s WALL ( 1 calls)
|
|
solve_linter : 16.08s CPU 16.23s WALL ( 4 calls)
|
|
drhodv : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
|
|
dynmat0 : 1.99s CPU 2.02s WALL ( 1 calls)
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
d2ionq : 0.01s CPU 0.00s WALL ( 1 calls)
|
|
dynmatcc : 1.08s CPU 1.08s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 16.38s CPU 16.54s WALL ( 1 calls)
|
|
solve_linter : 16.08s CPU 16.23s WALL ( 4 calls)
|
|
|
|
solve_linter : 16.08s CPU 16.23s WALL ( 4 calls)
|
|
dvqpsi_us : 0.09s CPU 0.10s WALL ( 48 calls)
|
|
ortho : 0.03s CPU 0.02s WALL ( 228 calls)
|
|
cgsolve : 3.45s CPU 3.55s WALL ( 228 calls)
|
|
incdrhoscf : 0.45s CPU 0.43s WALL ( 228 calls)
|
|
addusddens : 0.60s CPU 0.59s WALL ( 27 calls)
|
|
vpsifft : 0.18s CPU 0.19s WALL ( 108 calls)
|
|
dv_of_drho : 0.53s CPU 0.54s WALL ( 57 calls)
|
|
mix_pot : 0.12s CPU 0.19s WALL ( 30 calls)
|
|
psymdvscf : 0.77s CPU 0.78s WALL ( 23 calls)
|
|
newdq : 0.98s CPU 0.98s WALL ( 30 calls)
|
|
adddvscf : 0.02s CPU 0.01s WALL ( 180 calls)
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 4 calls)
|
|
|
|
dvqpsi_us : 0.09s CPU 0.10s WALL ( 48 calls)
|
|
dvqpsi_us_on : 0.01s CPU 0.01s WALL ( 48 calls)
|
|
|
|
cgsolve : 3.45s CPU 3.55s WALL ( 228 calls)
|
|
ch_psi : 3.39s CPU 3.50s WALL ( 2211 calls)
|
|
|
|
ch_psi : 3.39s CPU 3.50s WALL ( 2211 calls)
|
|
h_psi : 3.12s CPU 3.18s WALL ( 2211 calls)
|
|
last : 0.16s CPU 0.21s WALL ( 2211 calls)
|
|
|
|
h_psi : 3.12s CPU 3.18s WALL ( 2211 calls)
|
|
add_vuspsi : 0.09s CPU 0.06s WALL ( 2211 calls)
|
|
|
|
incdrhoscf : 0.45s CPU 0.43s WALL ( 228 calls)
|
|
addusdbec : 0.00s CPU 0.01s WALL ( 252 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 4 calls)
|
|
|
|
dnsq_bare : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
dwfc : 0.05s CPU 0.05s WALL ( 6756 calls)
|
|
swfc : 0.28s CPU 0.27s WALL ( 3204 calls)
|
|
delta_sphi : 0.48s CPU 0.49s WALL ( 1224 calls)
|
|
dnsq_orth : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
d2nsq_bare_k : 0.87s CPU 0.90s WALL ( 504 calls)
|
|
dnsq_scf : 0.00s CPU 0.01s WALL ( 25 calls)
|
|
adddvhubscf : 0.02s CPU 0.02s WALL ( 252 calls)
|
|
dynmat_hub_b : 0.90s CPU 0.92s WALL ( 1 calls)
|
|
dvqhub_barep : 0.18s CPU 0.19s WALL ( 16 calls)
|
|
dvqhub_barep : 0.18s CPU 0.19s WALL ( 16 calls)
|
|
dynmat_hub_s : 0.27s CPU 0.28s WALL ( 4 calls)
|
|
doubleprojqq : 0.69s CPU 0.74s WALL ( 8736 calls)
|
|
doubleprojqq : 0.69s CPU 0.74s WALL ( 8736 calls)
|
|
|
|
General routines
|
|
calbec : 0.20s CPU 0.22s WALL ( 11057 calls)
|
|
fft : 0.61s CPU 0.60s WALL ( 1172 calls)
|
|
ffts : 0.03s CPU 0.04s WALL ( 196 calls)
|
|
fftw : 3.18s CPU 3.35s WALL ( 17900 calls)
|
|
davcio : 0.12s CPU 0.14s WALL ( 4426 calls)
|
|
write_rec : 0.05s CPU 0.07s WALL ( 34 calls)
|
|
|
|
|
|
PHONON : 30.94s CPU 31.30s WALL
|
|
|
|
|
|
This run was terminated on: 19: 6:57 5Dec2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|