mirror of https://gitlab.com/QEF/q-e.git
1587 lines
82 KiB
Plaintext
1587 lines
82 KiB
Plaintext
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Program PHONON v.6.5Max starts on 3Dec2019 at 18: 6:22
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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 B.pbe-n-rrkjus_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): 4.902E-04 0.000E+00
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--- in v_hubbard ---
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Hubbard energy 0.0322
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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-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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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 -0.1334543384 -0.0000000000
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-0.0000000000 -0.0000000000 -0.1334543384 -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 -0.1334543384 -0.0000000000 0.0000000000 0.0000000000
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0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.1334543384 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 -0.0171240293 -0.0000000000
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-0.0000000000 -0.0000000000 -0.0171240293 -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 -0.0171240293 -0.0000000000 0.0000000000 -0.0000000000
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0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.0171240293 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 0.0054031488 -0.0000000000
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0.0000000000 -0.0000000000 0.0054031488 -0.0000000000 -0.0000000000 0.0000000000
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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 0.0054031488 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0054031488 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 0.0115396380 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0115396380 -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 0.0115396380 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0115396380 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): 4.902E-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
|
|
-0.8482562808 0.0452487585 0.0000000001 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000001 -0.0000000000 -2.6209063860 0.0041578364 -0.0058479000 0.0032655070
|
|
0.0000000000 -0.0000000000 -0.0058479000 0.0032655070 -0.8846683265 -0.0221690351
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0356814429 0.0177291135 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0134984661 -0.0182694973 -0.5243193000 0.0198567842
|
|
0.0000000000 -0.0000000000 -0.5243193000 0.0198567842 0.0647331648 -0.0144449189
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.6138122073 -0.0294118132 0.0100780142 -0.0155593769
|
|
0.6138122073 -0.0294118132 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0100780142 -0.0155593769 -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
|
|
-0.0004244258 -0.0002642268 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0224253102 0.0004448778 -0.0004762239 0.0035844455
|
|
-0.0000000000 -0.0000000000 -0.0004762239 0.0035844455 0.0078585241 -0.0004812946
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000712791 -0.0000317628 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0012221595 -0.0083984193 -0.0071769127 0.0042341919
|
|
0.0000000000 0.0000000000 -0.0071769127 0.0042341919 -0.0027306198 -0.0012856891
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 0.0085259968 0.0058966956 -0.0011899276 0.0017395065
|
|
0.0085259968 0.0058966956 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0011899276 0.0017395065 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
|
|
-0.0356814429 0.0177291135 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0134984661 -0.0182694973 -0.5243193000 0.0198567842
|
|
0.0000000000 -0.0000000000 -0.5243193000 0.0198567842 0.0647331648 -0.0144449189
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-1.0184706775 -0.0477236737 0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.7873796074 0.0349762630 0.0453867986 -0.0000887687
|
|
-0.0000000000 0.0000000000 0.0453867986 -0.0000887687 -2.0109978494 -0.0012154614
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.0100780142 0.0011166444 0.6182369511 0.0283315489
|
|
0.0100780142 0.0011166444 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.6182369511 0.0283315489 -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
|
|
0.0000712791 -0.0000807493 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0007840739 0.0034908262 -0.0044508439 -0.0053431122
|
|
0.0000000000 0.0000000000 -0.0044508439 -0.0053431122 -0.0031687055 0.0070537073
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000848993 0.0002164837 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 0.0025776060 0.0007293724 -0.0024227699 -0.0025311062
|
|
-0.0000000000 0.0000000000 -0.0024227699 -0.0025311062 -0.0022812868 -0.0027903460
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 -0.0011899276 0.0013278806 0.0039959692 -0.0059293482
|
|
-0.0011899276 0.0013278806 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0039959692 -0.0059293482 -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 0.6138122073 -0.0294118132 0.0100780142 -0.0155593769
|
|
0.6138122073 -0.0294118132 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0100780142 -0.0155593769 -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 0.0100780142 0.0011166444 0.6182369511 0.0283315489
|
|
0.0100780142 0.0011166444 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.6182369511 0.0283315489 -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
|
|
-2.3181210086 -0.0035015010 0.0000000001 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000001 0.0000000000 -1.0364362663 0.0060797710 -0.0276324947 0.0000780770
|
|
-0.0000000000 0.0000000000 -0.0276324947 0.0000780770 -1.1760946225 -0.0022017258
|
|
displaced atom L = 1 ipol= 3 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.0073228806 -0.0028653825 0.0004533754 -0.0018631045
|
|
0.0073228806 -0.0028653825 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0004533754 -0.0018631045 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 0.0004533754 0.0007959623 0.0105757123 0.0032082452
|
|
0.0004533754 0.0007959623 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0105757123 0.0032082452 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
|
|
0.0111866543 -0.0000715280 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0006218235 -0.0002724085 -0.0011053488 -0.0001404959
|
|
-0.0000000000 -0.0000000000 -0.0011053488 -0.0001404959 -0.0073507830 0.0006713847
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 1 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0004244258 -0.0002642268 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0224253102 0.0004448778 -0.0004762239 0.0035844455
|
|
-0.0000000000 -0.0000000000 -0.0004762239 0.0035844455 0.0078585241 -0.0004812946
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000712791 -0.0000807493 -0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0007840739 0.0034908262 -0.0044508439 -0.0053431122
|
|
0.0000000000 0.0000000000 -0.0044508439 -0.0053431122 -0.0031687055 0.0070537073
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.0073228806 -0.0028653825 0.0004533754 -0.0018631045
|
|
0.0073228806 -0.0028653825 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0004533754 -0.0018631045 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
|
|
-0.0004652248 0.0003001851 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0669696014 0.0011861927 -0.0041576499 -0.0008298775
|
|
0.0000000000 0.0000000000 -0.0041576499 -0.0008298775 -0.0350638067 -0.0037046807
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000847052 0.0000651916 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0009140149 -0.0005236473 0.0042577528 -0.0018412118
|
|
0.0000000000 -0.0000000000 0.0042577528 -0.0018412118 0.0057502171 -0.0003024909
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0150765275 -0.0029173813 0.0016051838 -0.0005437831
|
|
-0.0150765275 -0.0029173813 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0016051838 -0.0005437831 -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
|
|
0.0000712791 -0.0000317628 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0012221595 -0.0083984193 -0.0071769127 0.0042341919
|
|
0.0000000000 0.0000000000 -0.0071769127 0.0042341919 -0.0027306198 -0.0012856891
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000848993 0.0002164837 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 0.0025776060 0.0007293724 -0.0024227699 -0.0025311062
|
|
-0.0000000000 0.0000000000 -0.0024227699 -0.0025311062 -0.0022812868 -0.0027903460
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 0.0000000000 0.0004533754 0.0007959623 0.0105757123 0.0032082452
|
|
0.0004533754 0.0007959623 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0105757123 0.0032082452 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
|
|
-0.0000847052 0.0000651916 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0009140149 -0.0005236473 0.0042577528 -0.0018412118
|
|
0.0000000000 -0.0000000000 0.0042577528 -0.0018412118 0.0057502171 -0.0003024909
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0008537470 -0.0002590143 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0143017847 -0.0000035235 0.0025065821 0.0007620501
|
|
0.0000000000 -0.0000000000 0.0025065821 0.0007620501 -0.0544542822 0.0036364429
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 0.0016051838 -0.0016368153 -0.0074964051 0.0030755301
|
|
0.0016051838 -0.0016368153 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0074964051 0.0030755301 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 0.0085259968 0.0058966956 -0.0011899276 0.0017395065
|
|
0.0085259968 0.0058966956 0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0011899276 0.0017395065 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 -0.0011899276 0.0013278806 0.0039959692 -0.0059293482
|
|
-0.0011899276 0.0013278806 0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0039959692 -0.0059293482 -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
|
|
0.0111866543 -0.0000715280 0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0006218235 -0.0002724085 -0.0011053488 -0.0001404959
|
|
-0.0000000000 -0.0000000000 -0.0011053488 -0.0001404959 -0.0073507830 0.0006713847
|
|
displaced atom L = 2 ipol= 3 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0000000000 -0.0000000000 -0.0150765275 -0.0029173813 0.0016051838 -0.0005437831
|
|
-0.0150765275 -0.0029173813 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0016051838 -0.0005437831 -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 0.0016051838 -0.0016368153 -0.0074964051 0.0030755301
|
|
0.0016051838 -0.0016368153 -0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
-0.0074964051 0.0030755301 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
|
|
-0.0228480539 -0.0000642357 -0.0000000000 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0050849520 0.0003780666 -0.0007886372 0.0001559883
|
|
-0.0000000000 0.0000000000 -0.0007886372 0.0001559883 -0.0095214238 -0.0007045848
|
|
|
|
dyn_hub_bare NOT SYMMETRIZED
|
|
1 1
|
|
0.0085681 -0.0004253 -0.0005919 0.0000970 -0.0013695 0.0002330
|
|
-0.0005919 0.0000970 0.0127066 0.0002803 0.0004829 -0.0013157
|
|
-0.0013695 0.0002330 0.0004829 -0.0013157 0.4628836 0.0014667
|
|
1 2
|
|
0.0004831 0.0012205 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
|
-0.0050999 0.0000363 0.0000000 -0.0000000 0.0000000 0.0000000
|
|
-0.0054705 0.0019857 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
|
2 1
|
|
0.0004831 0.0012205 -0.0050999 0.0000363 -0.0054705 0.0019857
|
|
-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
|
|
0.5314401 -0.0031500 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
0.0000000 -0.0000000 0.5550761 -0.0000689 -0.0003351 -0.0000416
|
|
-0.0000000 -0.0000000 -0.0003351 -0.0000416 0.0045661 0.0000487
|
|
dyn_hub_bare SYMMETRIZED
|
|
1 1
|
|
0.4971619 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.4971619 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.5550761 0.0000000
|
|
1 2
|
|
-0.0032347 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0032347 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0003351 0.0000000
|
|
2 1
|
|
-0.0032347 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0032347 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 -0.0003351 0.0000000
|
|
2 2
|
|
0.0106373 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0106373 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0045661 0.0000000
|
|
PHONON : 4.13s CPU 4.19s WALL
|
|
|
|
|
|
Electric Fields Calculation
|
|
|
|
iter # 1 total cpu time : 5.0 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.171E-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 -0.1581240329 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.1581240329 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 -0.1369394294 0.0000000000 0.0790620164 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0790620164 -0.0000000000 0.1369394294 -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 : 5.4 secs av.it.: 7.0
|
|
thresh= 3.422E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.079E-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 -0.1457769732 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1457769732 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 -0.1262465621 0.0000000000 0.0728884866 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0728884866 -0.0000000000 0.1262465621 -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 : 5.7 secs av.it.: 5.4
|
|
thresh= 2.254E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.380E-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 -0.1452958889 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1452958889 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 -0.1258299309 0.0000000000 0.0726479445 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0726479445 -0.0000000000 0.1258299309 -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 : 6.1 secs av.it.: 7.0
|
|
thresh= 1.838E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.503E-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 -0.1448511383 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1448511383 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 -0.1254447655 0.0000000000 0.0724255691 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0724255691 -0.0000000000 0.1254447655 -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 : 6.5 secs av.it.: 7.2
|
|
thresh= 1.226E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.187E-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 -0.1448488703 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1448488703 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 -0.1254428014 0.0000000000 0.0724244352 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.0724244352 -0.0000000000 0.1254428014 -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 : 6.9 secs av.it.: 7.8
|
|
thresh= 1.090E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.247E-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 -0.1448569084 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1448569084 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 -0.1254497626 0.0000000000 0.0724284542 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0724284542 -0.0000000000 0.1254497626 -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 : 7.3 secs av.it.: 7.9
|
|
thresh= 1.117E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.782E-17
|
|
|
|
End of electric fields calculation
|
|
|
|
Dielectric constant in cartesian axis
|
|
|
|
( 2.055320652 0.000000000 0.000000000 )
|
|
( 0.000000000 2.055320652 -0.000000000 )
|
|
( 0.000000000 0.000000000 1.229085293 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 N
|
|
Ex ( -2.74207 0.00000 0.00000 )
|
|
Ey ( 0.00000 -2.74207 0.00000 )
|
|
Ez ( -0.00000 0.00000 -0.32320 )
|
|
atom 2 B
|
|
Ex ( 2.60440 -0.00000 0.00000 )
|
|
Ey ( -0.00000 2.60440 0.00000 )
|
|
Ez ( 0.00000 0.00000 0.37020 )
|
|
|
|
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 0.0627248813 -0.0000000000 -0.1810711355 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1810711355 0.0000000000 -0.0627248813 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 -0.1086426813 0.0000000000 0.0627248813 -0.0000000000
|
|
0.0000000000 0.0000000000 0.0627248813 -0.0000000000 0.1086426813 -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 : 8.3 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.528E-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 -0.0318415259 -0.0000000000 -0.0000435786 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000435786 -0.0000000000 0.0318415259 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 0.0000435786 0.0000000000 -0.0318415259 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0318415259 -0.0000000000 -0.0000435786 -0.0000000000
|
|
|
|
iter # 2 total cpu time : 8.6 secs av.it.: 7.8
|
|
thresh= 3.087E-05 alpha_mix = 0.700 |ddv_scf|^2 = 8.238E-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 -0.0391465822 -0.0000000000 -0.0000535764 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000535764 -0.0000000000 0.0391465822 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 0.0000535764 0.0000000000 -0.0391465822 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0391465822 -0.0000000000 -0.0000535764 -0.0000000000
|
|
|
|
iter # 3 total cpu time : 8.9 secs av.it.: 6.9
|
|
thresh= 9.076E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.020E-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 -0.0387401853 -0.0000000000 -0.0000530202 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000530202 -0.0000000000 0.0387401853 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 0.0000530202 0.0000000000 -0.0387401853 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0387401853 -0.0000000000 -0.0000530202 -0.0000000000
|
|
|
|
iter # 4 total cpu time : 9.2 secs av.it.: 8.1
|
|
thresh= 3.193E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.802E-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 -0.0387306720 -0.0000000000 -0.0000530072 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000530072 -0.0000000000 0.0387306720 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 0.0000530072 0.0000000000 -0.0387306720 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0387306720 -0.0000000000 -0.0000530072 -0.0000000000
|
|
|
|
iter # 5 total cpu time : 9.5 secs av.it.: 8.5
|
|
thresh= 2.608E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.064E-15
|
|
|
|
End of self-consistent calculation
|
|
dyn1 NOT SYMMETRIZED
|
|
1 1
|
|
-0.0069040 -0.0006062 0.0000863 0.0010344 0.0351931 -0.0154187
|
|
0.0000863 -0.0008673 -0.0074501 0.0002123 0.0065894 -0.0024298
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
0.0065885 0.0096126 0.0000000 -0.0000000 0.0000000 0.0000000
|
|
-0.0073588 0.0133132 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
|
|
0.0069586 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0069586 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
0.0069586 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0069586 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 2
|
|
-0.0071771 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0071771 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
dyn
|
|
1 1
|
|
28.6009812 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 28.6009812 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 31.6977065 0.0000000
|
|
1 2
|
|
-1.8974963 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -1.8974963 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 4.8111937 0.0000000
|
|
2 1
|
|
-1.8974963 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -1.8974963 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 4.8111937 0.0000000
|
|
2 2
|
|
0.8733328 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.8733328 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 9.2217868 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 9.9 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 3.824E-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 -0.1684540799 0.0000000000 -0.0002358353 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0002358353 0.0000000000 0.1684540799 -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 0.0002358353 -0.0000000000 -0.1684540799 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1684540799 0.0000000000 -0.0002358353 0.0000000000
|
|
|
|
iter # 2 total cpu time : 10.2 secs av.it.: 8.6
|
|
thresh= 6.184E-05 alpha_mix = 0.700 |ddv_scf|^2 = 2.216E-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 -0.1130659467 0.0000000000 -0.0001582921 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0001582921 0.0000000000 0.1130659467 -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 0.0001582921 -0.0000000000 -0.1130659467 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1130659467 0.0000000000 -0.0001582921 0.0000000000
|
|
|
|
iter # 3 total cpu time : 10.5 secs av.it.: 6.9
|
|
thresh= 1.488E-05 alpha_mix = 0.700 |ddv_scf|^2 = 5.314E-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 -0.1118484926 0.0000000000 -0.0001565876 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0001565876 0.0000000000 0.1118484926 -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 0.0001565876 -0.0000000000 -0.1118484926 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1118484926 0.0000000000 -0.0001565876 0.0000000000
|
|
|
|
iter # 4 total cpu time : 10.8 secs av.it.: 7.0
|
|
thresh= 2.305E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.133E-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 -0.1117208254 0.0000000000 -0.0001564089 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0001564089 0.0000000000 0.1117208254 -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 0.0001564089 -0.0000000000 -0.1117208254 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.1117208254 0.0000000000 -0.0001564089 0.0000000000
|
|
|
|
iter # 5 total cpu time : 11.1 secs av.it.: 8.6
|
|
thresh= 3.366E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.253E-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
|
|
-0.0018449 0.0010607 -0.0001355 -0.0002138 -0.4609705 0.0076454
|
|
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
|
|
0.0004732 -0.0082832 -0.0000000 0.0000000 0.0000000 -0.0000000
|
|
2 1
|
|
-0.0001354 -0.0001564 -0.0005047 -0.0011703 0.0004732 0.0054488
|
|
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
|
|
-0.4972782 -0.0066023 -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
|
|
-0.4791243 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.4791243 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
-0.0005874 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0005874 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
-0.0005874 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0005874 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
|
|
1.3406134 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 1.3406134 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 31.6977065 0.0000000
|
|
1 2
|
|
-0.8605665 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8605665 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 4.8111937 0.0000000
|
|
2 1
|
|
-0.8605665 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8605665 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 4.8111937 0.0000000
|
|
2 2
|
|
0.8661557 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8661557 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 9.2217868 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 11.4 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 7.774E-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 : 11.6 secs av.it.: 7.5
|
|
thresh= 8.817E-04 alpha_mix = 0.700 |ddv_scf|^2 = 4.847E-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 : 11.7 secs av.it.: 6.8
|
|
thresh= 6.962E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.154E-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 : 11.9 secs av.it.: 6.8
|
|
thresh= 3.397E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.055E-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 : 12.1 secs av.it.: 6.8
|
|
thresh= 5.527E-06 alpha_mix = 0.700 |ddv_scf|^2 = 8.416E-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 : 12.2 secs av.it.: 6.8
|
|
thresh= 9.174E-08 alpha_mix = 0.700 |ddv_scf|^2 = 5.458E-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 : 12.4 secs av.it.: 6.8
|
|
thresh= 2.336E-08 alpha_mix = 0.700 |ddv_scf|^2 = 1.094E-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 -0.4327643 -0.0000733 0.0016319 0.0001021
|
|
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 -0.4327643 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 0.0008159 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 0.0008159 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
|
|
0.8614891 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8614891 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.7655730 0.0000000
|
|
1 2
|
|
-0.8611539 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8611539 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 2.2385225 0.0000000
|
|
2 1
|
|
-0.8611539 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8611539 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 2.2385225 0.0000000
|
|
2 2
|
|
0.8661557 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8661557 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 9.2217868 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 12.7 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.475E-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 : 12.8 secs av.it.: 7.2
|
|
thresh= 3.841E-04 alpha_mix = 0.700 |ddv_scf|^2 = 7.585E-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 : 13.0 secs av.it.: 6.8
|
|
thresh= 2.754E-04 alpha_mix = 0.700 |ddv_scf|^2 = 3.939E-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 : 13.1 secs av.it.: 6.0
|
|
thresh= 1.985E-05 alpha_mix = 0.700 |ddv_scf|^2 = 3.109E-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 : 13.3 secs av.it.: 6.8
|
|
thresh= 5.576E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.832E-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 : 13.5 secs av.it.: 6.5
|
|
thresh= 4.280E-08 alpha_mix = 0.700 |ddv_scf|^2 = 7.360E-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 -0.0929832 0.0000143 -0.0055309 -0.0000472
|
|
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 -0.0464916 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 -0.0464916 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 -0.0055309 0.0000000
|
|
dyn
|
|
1 1
|
|
0.8614891 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8614891 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.3328087 0.0000000
|
|
1 2
|
|
-0.8611539 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8611539 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.2861097 0.0000000
|
|
2 1
|
|
-0.8611539 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.8611539 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 -0.2861097 0.0000000
|
|
2 2
|
|
0.8661557 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8661557 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.3449417 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 0.1117209349 -0.0000000000
|
|
0.0000000000 -0.0000000000 0.1117209349 -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 0.1117209349 -0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.1117209349 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 0.0387307083 0.0000000000
|
|
0.0000000000 0.0000000000 0.0387307083 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 0.0387307083 0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.0387307083 -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
|
|
-0.0069040 -0.0006062 0.0000863 0.0010344 0.0351931 -0.0154187
|
|
0.0000863 -0.0008673 -0.0074501 0.0002123 0.0065894 -0.0024298
|
|
-0.0018449 0.0010607 -0.0001355 -0.0002138 -0.4609705 0.0076454
|
|
1 2
|
|
0.0065885 0.0096126 0.0000000 -0.0000000 0.0000000 0.0000000
|
|
-0.0073588 0.0133132 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
0.0004732 -0.0082832 -0.0000000 0.0000000 0.0000000 -0.0000000
|
|
2 1
|
|
-0.0001354 -0.0001564 -0.0005047 -0.0011703 0.0004732 0.0054488
|
|
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
|
|
-0.4972782 -0.0066023 -0.0000000 0.0000000 0.0000000 -0.0000000
|
|
-0.0000000 0.0000000 -0.4327643 -0.0000733 0.0016319 0.0001021
|
|
-0.0000000 0.0000000 -0.0929832 0.0000143 -0.0055309 -0.0000472
|
|
dyn_hub_scf SYMMETRIZED
|
|
1 1
|
|
-0.4791243 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.4791243 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.4327643 0.0000000
|
|
1 2
|
|
0.0063712 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0063712 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 -0.0456756 0.0000000
|
|
2 1
|
|
0.0063712 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0063712 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0456756 0.0000000
|
|
2 2
|
|
-0.0071771 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0071771 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0055309 0.0000000
|
|
dyn_hub_tot NOT SYMMETRIZED
|
|
1 1
|
|
0.0016640 -0.0010315 -0.0005057 0.0011314 0.0338236 -0.0151856
|
|
-0.0005057 -0.0007703 0.0052565 0.0004927 0.0070723 -0.0037455
|
|
-0.0032143 0.0012937 0.0003475 -0.0015294 0.0019132 0.0091120
|
|
1 2
|
|
0.0070717 0.0108330 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0124586 0.0133495 0.0000000 -0.0000000 0.0000000 0.0000000
|
|
-0.0049973 -0.0062975 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
|
2 1
|
|
0.0003477 0.0010640 -0.0056046 -0.0011340 -0.0049973 0.0074345
|
|
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
|
|
0.0341620 -0.0097523 0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
0.0000000 0.0000000 0.1223118 -0.0001421 0.0012968 0.0000605
|
|
-0.0000000 -0.0000000 -0.0933183 -0.0000273 -0.0009648 0.0000015
|
|
dyn_hub_tot SYMMETRIZED
|
|
1 1
|
|
0.0180376 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0180376 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.1223118 0.0000000
|
|
1 2
|
|
0.0031365 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0031365 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 -0.0460107 0.0000000
|
|
2 1
|
|
0.0031365 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0031365 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0460107 0.0000000
|
|
2 2
|
|
0.0034603 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0034603 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 -0.0009648 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
|
|
|
|
( 2.055320652 0.000000000 0.000000000 )
|
|
( 0.000000000 2.055320652 -0.000000000 )
|
|
( 0.000000000 0.000000000 1.229085293 )
|
|
|
|
Effective charges (d Force / dE) in cartesian axis
|
|
|
|
atom 1 N
|
|
Ex ( -2.74207 0.00000 0.00000 )
|
|
Ey ( 0.00000 -2.74207 0.00000 )
|
|
Ez ( -0.00000 0.00000 -0.32320 )
|
|
atom 2 B
|
|
Ex ( 2.60440 -0.00000 0.00000 )
|
|
Ey ( -0.00000 2.60440 0.00000 )
|
|
Ez ( 0.00000 0.00000 0.37020 )
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 0.000000000 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = 1.596793 [THz] = 53.263278 [cm-1]
|
|
freq ( 2) = 1.596793 [THz] = 53.263278 [cm-1]
|
|
freq ( 3) = 1.826828 [THz] = 60.936434 [cm-1]
|
|
freq ( 4) = 25.527413 [THz] = 851.502844 [cm-1]
|
|
freq ( 5) = 40.978805 [THz] = 1366.905789 [cm-1]
|
|
freq ( 6) = 40.978805 [THz] = 1366.905789 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
freq ( 1 - 2) = 53.3 [cm-1] --> E' I+R
|
|
freq ( 3 - 3) = 60.9 [cm-1] --> A''2 I
|
|
freq ( 4 - 4) = 851.5 [cm-1] --> A''2 I
|
|
freq ( 5 - 6) = 1366.9 [cm-1] --> E' I+R
|
|
|
|
PHONON : 13.20s CPU 13.57s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
phq_init : 3.31s CPU 3.35s WALL ( 1 calls)
|
|
|
|
phq_init : 3.31s CPU 3.35s WALL ( 1 calls)
|
|
set_drhoc : 1.72s CPU 1.72s WALL ( 3 calls)
|
|
init_vloc : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
init_us_1 : 0.18s CPU 0.19s 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 : 3.00s CPU 3.12s WALL ( 1 calls)
|
|
dielec : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
zstar_eu : 0.65s CPU 0.66s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 2.16s CPU 2.19s WALL ( 1 calls)
|
|
phqscf : 5.41s CPU 5.58s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 5.41s CPU 5.58s WALL ( 1 calls)
|
|
solve_linter : 5.12s CPU 5.28s WALL ( 4 calls)
|
|
drhodv : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
|
|
dynmat0 : 2.16s CPU 2.19s WALL ( 1 calls)
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.01s WALL ( 1 calls)
|
|
dynmatcc : 1.21s CPU 1.21s WALL ( 1 calls)
|
|
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
addusdynmat : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 5.41s CPU 5.58s WALL ( 1 calls)
|
|
solve_linter : 5.12s CPU 5.28s WALL ( 4 calls)
|
|
|
|
solve_linter : 5.12s CPU 5.28s WALL ( 4 calls)
|
|
dvqpsi_us : 0.09s CPU 0.10s WALL ( 48 calls)
|
|
ortho : 0.02s CPU 0.02s WALL ( 228 calls)
|
|
cgsolve : 3.48s CPU 3.55s WALL ( 228 calls)
|
|
incdrhoscf : 0.41s CPU 0.42s WALL ( 228 calls)
|
|
addusddens : 0.58s CPU 0.59s WALL ( 27 calls)
|
|
vpsifft : 0.18s CPU 0.19s WALL ( 108 calls)
|
|
dv_of_drho : 0.52s CPU 0.54s WALL ( 57 calls)
|
|
mix_pot : 0.10s CPU 0.19s WALL ( 30 calls)
|
|
psymdvscf : 0.78s CPU 0.78s WALL ( 23 calls)
|
|
newdq : 0.99s CPU 0.98s WALL ( 30 calls)
|
|
adddvscf : 0.01s 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 : 3.48s CPU 3.55s WALL ( 228 calls)
|
|
ch_psi : 3.42s CPU 3.49s WALL ( 2225 calls)
|
|
|
|
ch_psi : 3.42s CPU 3.49s WALL ( 2225 calls)
|
|
h_psi : 3.08s CPU 3.18s WALL ( 2225 calls)
|
|
last : 0.23s CPU 0.21s WALL ( 2225 calls)
|
|
|
|
h_psi : 3.08s CPU 3.18s WALL ( 2225 calls)
|
|
add_vuspsi : 0.04s CPU 0.06s WALL ( 2225 calls)
|
|
|
|
incdrhoscf : 0.41s CPU 0.42s WALL ( 228 calls)
|
|
addusdbec : 0.01s 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 : 0.06s CPU 0.05s WALL ( 6756 calls)
|
|
swfc : 0.31s CPU 0.28s 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 : 0.92s CPU 0.95s WALL ( 504 calls)
|
|
dnsq_scf : 0.00s CPU 0.01s WALL ( 25 calls)
|
|
adddvhubscf : 0.00s CPU 0.02s WALL ( 252 calls)
|
|
dynmat_hub_b : 0.93s CPU 0.97s 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 : 0.73s CPU 0.77s WALL ( 8736 calls)
|
|
doubleprojqq : 0.73s CPU 0.77s WALL ( 8736 calls)
|
|
|
|
General routines
|
|
calbec : 0.23s CPU 0.23s WALL ( 11099 calls)
|
|
fft : 0.55s CPU 0.60s WALL ( 1172 calls)
|
|
ffts : 0.02s CPU 0.04s WALL ( 196 calls)
|
|
fftw : 3.34s CPU 3.35s WALL ( 17980 calls)
|
|
davcio : 0.08s CPU 0.15s WALL ( 4440 calls)
|
|
write_rec : 0.05s CPU 0.07s WALL ( 34 calls)
|
|
|
|
|
|
PHONON : 13.20s CPU 13.57s WALL
|
|
|
|
|
|
This run was terminated on: 18: 6:36 3Dec2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|