mirror of https://gitlab.com/QEF/q-e.git
1912 lines
91 KiB
Plaintext
1912 lines
91 KiB
Plaintext
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Program PHONON v.6.5Max starts on 5Dec2019 at 19: 6:57
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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 -0.1162791
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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G-vector sticks info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Sum 367 187 61 24911 8849 1649
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Title:
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phonons of BN at finite q
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bravais-lattice index = 4
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lattice parameter (alat) = 4.7419 a.u.
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unit-cell volume = 397.0601 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 2
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number of electrons = 8.00
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number of Kohn-Sham states= 4
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kinetic-energy cutoff = 30.0000 Ry
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charge density cutoff = 240.0000 Ry
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 4.741900 celldm(2)= 0.000000 celldm(3)= 4.300000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 1.000000 0.000000 0.000000 )
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a(2) = ( -0.500000 0.866025 0.000000 )
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a(3) = ( 0.000000 0.000000 4.300000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 0.577350 0.000000 )
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b(2) = ( 0.000000 1.154701 0.000000 )
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b(3) = ( 0.000000 0.000000 0.232558 )
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PseudoPot. # 1 for N read from file:
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../../pseudo/N.pbe-n-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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atomic species valence mass pseudopotential
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N 5.00 14.00674 N ( 1.00)
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B 3.00 10.81000 B ( 1.00)
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Simplified LDA+U calculation (l_max = 1) with parameters (eV):
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atomic species L U alpha J0 beta
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N 1 2.0000 0.0000 0.0000 0.0000
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12 Sym. Ops. (no inversion) found
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s frac. trans.
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isym = 1 identity
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cryst. s( 1) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 1 )
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cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 2 180 deg rotation - cart. axis [0,1,0]
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cryst. s( 2) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 -1 )
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cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 3 120 deg rotation - cryst. axis [0,0,1]
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cryst. s( 3) = ( 0 1 0 ) f =( -0.5000000 )
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( -1 -1 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 4 120 deg rotation - cryst. axis [0,0,-1]
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cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 5 180 deg rotation - cryst. axis [1,-1,0]
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cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 )
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( -1 0 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 6 180 deg rotation - cryst. axis [2,1,0]
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cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
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cryst. s( 7) = ( 1 0 0 )
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( 0 1 0 )
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( 0 0 -1 )
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cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 -1.0000000 )
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isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
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cryst. s( 8) = ( -1 0 0 )
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( 1 1 0 )
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( 0 0 1 )
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cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
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( 0.0000000 1.0000000 0.0000000 )
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( 0.0000000 0.0000000 1.0000000 )
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isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
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cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 )
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( 1 0 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
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cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 )
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( -1 -1 0 ) ( -0.5000000 )
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( 0 0 -1 ) ( 0.0000000 )
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cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
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isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
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cryst. s(11) = ( 1 1 0 ) f =( 0.0000000 )
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( 0 -1 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
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( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
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cryst. s(12) = ( 0 -1 0 ) f =( -0.5000000 )
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( -1 0 0 ) ( -0.5000000 )
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( 0 0 1 ) ( 0.0000000 )
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cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
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( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
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( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
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point group D_3h (-62m)
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there are 6 classes
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the character table:
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E 2C3 3C2 s_h 2S3 3s_v
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A'_1 1.00 1.00 1.00 1.00 1.00 1.00
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A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00
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E' 2.00 -1.00 0.00 2.00 -1.00 0.00
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A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00
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A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00
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E'' 2.00 -1.00 0.00 -2.00 1.00 0.00
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the symmetry operations in each class and the name of the first element:
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E 1
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identity
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2C3 3 4
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120 deg rotation - cryst. axis [0,0,1]
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3C2 2 6 5
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180 deg rotation - cart. axis [0,1,0]
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s_h 7
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inv. 180 deg rotation - cart. axis [0,0,1]
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2S3 9 10
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inv. 60 deg rotation - cryst. axis [0,0,1]
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3s_v 8 11 12
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inv. 180 deg rotation - cart. axis [1,0,0]
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Cartesian axes
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site n. atom positions (alat units)
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1 N tau( 1) = ( 0.0000000 -0.2886751 0.0000000 )
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2 B tau( 2) = ( 0.0000000 0.2886751 0.0000000 )
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Crystallographic axes
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site n. atom positions (cryst. coord.)
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1 N tau( 1) = ( -0.1666667 -0.3333333 0.0000000 )
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2 B tau( 2) = ( 0.1666667 0.3333333 0.0000000 )
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number of k points= 8
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
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k( 2) = ( 0.0000000 0.0000000 -0.1162791), wk = 0.0000000
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k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.7500000
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k( 4) = ( 0.0000000 0.2886751 -0.1162791), wk = 0.0000000
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k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000
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k( 6) = ( 0.0000000 -0.5773503 -0.1162791), wk = 0.0000000
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k( 7) = ( 0.2500000 0.4330127 0.0000000), wk = 0.7500000
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k( 8) = ( 0.2500000 0.4330127 -0.1162791), wk = 0.0000000
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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 0.0000000 -0.5000000), wk = 0.0000000
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k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.7500000
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k( 4) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0000000
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k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.3750000
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k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
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k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.7500000
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k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0000000
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Dense grid: 24911 G-vectors FFT dimensions: ( 24, 24, 108)
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Smooth grid: 8849 G-vectors FFT dimensions: ( 18, 18, 72)
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Dynamical RAM for wfc: 0.07 MB
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Dynamical RAM for wfc (w. buffer): 0.07 MB
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Dynamical RAM for U proj.: 0.05 MB
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Dynamical RAM for U proj. (w. buff.): 0.05 MB
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Dynamical RAM for str. fact: 0.76 MB
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Dynamical RAM for local pot: 0.02 MB
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Dynamical RAM for nlocal pot: 0.27 MB
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Dynamical RAM for qrad: 0.54 MB
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Dynamical RAM for rho,v,vnew: 2.56 MB
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Dynamical RAM for G-vectors: 1.49 MB
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Dynamical RAM for h,s,v(r/c): 0.01 MB
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Dynamical RAM for <psi|beta>: 0.00 MB
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Dynamical RAM for psi: 0.27 MB
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Dynamical RAM for hpsi: 0.27 MB
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Dynamical RAM for spsi: 0.27 MB
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Dynamical RAM for wfcinit/wfcrot: 0.27 MB
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Dynamical RAM for addusdens: 16.72 MB
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Estimated static dynamical RAM per process > 9.28 MB
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Estimated max dynamical RAM per process > 26.00 MB
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Check: negative core charge= -0.000008
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The potential is recalculated from file :
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./_ph0/bn.save/charge-density
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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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Number of +U iterations with fixed ns = 0
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Starting occupations:
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--- enter write_ns ---
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LDA+U parameters:
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U( 1) = 2.00000000
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alpha( 1) = 0.00000000
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atom 1 Tr[ns(na)] = 5.51915
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eigenvalues:
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0.906 0.927 0.927
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eigenvectors:
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1.000 0.000 0.000
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0.000 0.057 0.943
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0.000 0.943 0.057
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occupations:
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0.906 0.000 -0.000
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0.000 0.927 0.000
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-0.000 0.000 0.927
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N of occupied +U levels = 5.519149
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are NOT orthogonalized
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Starting wfcs are 8 atomic wfcs
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Checking if some PAW data can be deallocated...
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Band Structure Calculation
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Davidson diagonalization with overlap
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Computing kpt #: 1 of 8
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total cpu time spent up to now is 0.4 secs
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Computing kpt #: 2 of 8
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total cpu time spent up to now is 0.4 secs
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Computing kpt #: 3 of 8
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total cpu time spent up to now is 0.4 secs
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Computing kpt #: 4 of 8
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total cpu time spent up to now is 0.4 secs
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Computing kpt #: 5 of 8
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total cpu time spent up to now is 0.5 secs
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Computing kpt #: 6 of 8
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total cpu time spent up to now is 0.5 secs
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Computing kpt #: 7 of 8
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total cpu time spent up to now is 0.5 secs
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Computing kpt #: 8 of 8
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total cpu time spent up to now is 0.5 secs
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ethr = 1.25E-10, avg # of iterations = 9.8
|
|
|
|
total cpu time spent up to now is 0.5 secs
|
|
|
|
End of band structure calculation
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1049 PWs) bands (ev):
|
|
|
|
-20.1837 -8.7114 -4.2731 -4.2731
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.0000-0.1163 ( 1068 PWs) bands (ev):
|
|
|
|
-20.1839 -8.7192 -4.2801 -4.2801
|
|
|
|
occupation numbers
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000 0.2887 0.0000 ( 1103 PWs) bands (ev):
|
|
|
|
-19.2670 -8.2890 -6.9503 -5.9695
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000 0.2887-0.1163 ( 1104 PWs) bands (ev):
|
|
|
|
-19.2672 -8.2891 -6.9531 -5.9678
|
|
|
|
occupation numbers
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.0000-0.5774 0.0000 ( 1124 PWs) bands (ev):
|
|
|
|
-17.1063 -12.5522 -7.2025 -4.0329
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.0000-0.5774-0.1163 ( 1120 PWs) bands (ev):
|
|
|
|
-17.1062 -12.5523 -7.2007 -4.0287
|
|
|
|
occupation numbers
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
k = 0.2500 0.4330 0.0000 ( 1106 PWs) bands (ev):
|
|
|
|
-17.3551 -10.9941 -9.0735 -4.2315
|
|
|
|
occupation numbers
|
|
1.0000 1.0000 1.0000 1.0000
|
|
|
|
k = 0.2500 0.4330-0.1163 ( 1104 PWs) bands (ev):
|
|
|
|
-17.3551 -10.9921 -9.0731 -4.2348
|
|
|
|
occupation numbers
|
|
0.0000 0.0000 0.0000 0.0000
|
|
|
|
highest occupied level (ev): -4.0329
|
|
|
|
Writing output data file ./_ph0/bn.save/
|
|
|
|
phonons of BN at finite q
|
|
|
|
bravais-lattice index = 4
|
|
lattice parameter (alat) = 4.7419 a.u.
|
|
unit-cell volume = 397.0601 (a.u.)^3
|
|
number of atoms/cell = 2
|
|
number of atomic types = 2
|
|
kinetic-energy cut-off = 30.0000 Ry
|
|
charge density cut-off = 240.0000 Ry
|
|
convergence threshold = 1.0E-14
|
|
beta = 0.7000
|
|
number of iterations used = 4
|
|
Exchange-correlation= PBE
|
|
( 1 4 3 4 0 0 0)
|
|
Hubbard parameters:
|
|
U ( 1) = 2.00000000
|
|
|
|
|
|
celldm(1)= 4.74190 celldm(2)= 0.00000 celldm(3)= 4.30000
|
|
celldm(4)= 0.00000 celldm(5)= 0.00000 celldm(6)= 0.00000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 1.0000 0.0000 0.0000 )
|
|
a(2) = ( -0.5000 0.8660 0.0000 )
|
|
a(3) = ( 0.0000 0.0000 4.3000 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.0000 0.5774 0.0000 )
|
|
b(2) = ( 0.0000 1.1547 0.0000 )
|
|
b(3) = ( 0.0000 0.0000 0.2326 )
|
|
|
|
|
|
Atoms inside the unit cell:
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom mass positions (alat units)
|
|
1 N 14.0067 tau( 1) = ( 0.00000 -0.28868 0.00000 )
|
|
2 B 10.8100 tau( 2) = ( 0.00000 0.28868 0.00000 )
|
|
|
|
Computing dynamical matrix for
|
|
q = ( 0.0000000 0.0000000 -0.1162791 )
|
|
|
|
13 Sym.Ops. (with q -> -q+G )
|
|
|
|
s frac. trans.
|
|
|
|
isym = 1 identity
|
|
|
|
cryst. s( 1) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 2 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( 1 1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 3 120 deg rotation - cryst. axis [0,0,1]
|
|
|
|
cryst. s( 3) = ( 0 1 0 ) f =( -0.5000000 )
|
|
( -1 -1 0 ) ( -0.5000000 )
|
|
( 0 0 1 ) ( 0.0000000 )
|
|
|
|
cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
|
|
( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 4 120 deg rotation - cryst. axis [0,0,-1]
|
|
|
|
cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 )
|
|
( 1 0 0 ) ( -0.5000000 )
|
|
( 0 0 1 ) ( 0.0000000 )
|
|
|
|
cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
|
|
( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 5 180 deg rotation - cryst. axis [1,-1,0]
|
|
|
|
cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 )
|
|
( -1 0 0 ) ( -0.5000000 )
|
|
( 0 0 -1 ) ( 0.0000000 )
|
|
|
|
cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
|
|
( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 6 180 deg rotation - cryst. axis [2,1,0]
|
|
|
|
cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 )
|
|
( 0 -1 0 ) ( -0.5000000 )
|
|
( 0 0 -1 ) ( 0.0000000 )
|
|
|
|
cart. s( 6) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
|
|
( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 7 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 7) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 7) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 8) = ( -1 0 0 )
|
|
( 1 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1]
|
|
|
|
cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 )
|
|
( 1 0 0 ) ( -0.5000000 )
|
|
( 0 0 -1 ) ( 0.0000000 )
|
|
|
|
cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
|
|
( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1]
|
|
|
|
cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 )
|
|
( -1 -1 0 ) ( -0.5000000 )
|
|
( 0 0 -1 ) ( 0.0000000 )
|
|
|
|
cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
|
|
( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0]
|
|
|
|
cryst. s(11) = ( 1 1 0 ) f =( 0.0000000 )
|
|
( 0 -1 0 ) ( -0.5000000 )
|
|
( 0 0 1 ) ( 0.0000000 )
|
|
|
|
cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 )
|
|
( 0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0]
|
|
|
|
cryst. s(12) = ( 0 -1 0 ) f =( -0.5000000 )
|
|
( -1 0 0 ) ( -0.5000000 )
|
|
( 0 0 1 ) ( 0.0000000 )
|
|
|
|
cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 )
|
|
( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 )
|
|
( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 )
|
|
|
|
|
|
This transformation sends q -> -q+G
|
|
|
|
isym = 13 identity
|
|
|
|
cryst. s(13) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(13) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 136.6962 ( 24911 G-vectors) FFT grid: ( 24, 24,108)
|
|
G cutoff = 68.3481 ( 8849 G-vectors) smooth grid: ( 18, 18, 72)
|
|
number of k points= 8
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 0.0000000 -0.1162791), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.2886751 0.0000000), wk = 0.7500000
|
|
k( 4) = ( 0.0000000 0.2886751 -0.1162791), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.3750000
|
|
k( 6) = ( 0.0000000 -0.5773503 -0.1162791), wk = 0.0000000
|
|
k( 7) = ( 0.2500000 0.4330127 0.0000000), wk = 0.7500000
|
|
k( 8) = ( 0.2500000 0.4330127 -0.1162791), wk = 0.0000000
|
|
|
|
cryst. coord.
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.1250000
|
|
k( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
|
|
k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.7500000
|
|
k( 4) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0000000
|
|
k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.3750000
|
|
k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.7500000
|
|
k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0000000
|
|
|
|
PseudoPot. # 1 for N read from file:
|
|
../../pseudo/N.pbe-n-kjpaw_psl.1.0.0.UPF
|
|
MD5 check sum: 14c48229446f9f2d411169a3abcbc3fa
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 5.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1085 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for B read from file:
|
|
../../pseudo/B.pbe-n-kjpaw_psl.1.0.0.UPF
|
|
MD5 check sum: 8c825a5969375aca5c2c6ad5945b3059
|
|
Pseudo is Projector augmented-wave + core cor, Zval = 3.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Shape of augmentation charge: PSQ
|
|
Using radial grid of 1059 points, 4 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
point group D_3h (-62m)
|
|
there are 6 classes
|
|
the character table:
|
|
|
|
E 2C3 3C2 s_h 2S3 3s_v
|
|
A'_1 1.00 1.00 1.00 1.00 1.00 1.00
|
|
A'_2 1.00 1.00 -1.00 1.00 1.00 -1.00
|
|
E' 2.00 -1.00 0.00 2.00 -1.00 0.00
|
|
A''1 1.00 1.00 1.00 -1.00 -1.00 -1.00
|
|
A''2 1.00 1.00 -1.00 -1.00 -1.00 1.00
|
|
E'' 2.00 -1.00 0.00 -2.00 1.00 0.00
|
|
|
|
the symmetry operations in each class and the name of the first element:
|
|
|
|
E 1
|
|
identity
|
|
2C3 3 4
|
|
120 deg rotation - cryst. axis [0,0,1]
|
|
3C2 2 6 5
|
|
180 deg rotation - cart. axis [0,1,0]
|
|
s_h 7
|
|
inv. 180 deg rotation - cart. axis [0,0,1]
|
|
2S3 9 10
|
|
inv. 60 deg rotation - cryst. axis [0,0,1]
|
|
3s_v 8 11 12
|
|
inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
|
|
Atomic displacements:
|
|
There are 4 irreducible representations
|
|
|
|
Representation 1 2 modes -E' To be done
|
|
Irreps are as follows:
|
|
|
|
mode # 1 mode # 2
|
|
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
|
|
( -0.00137 0.00000 ) ( -1.00000 0.00000 )
|
|
( -1.00000 0.00000 ) ( 0.00137 0.00000 )
|
|
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
|
|
|
|
Representation 2 2 modes -E' To be done
|
|
Irreps are as follows:
|
|
|
|
mode # 3 mode # 4
|
|
( -0.00140 0.00000 ) ( -1.00000 0.00000 )
|
|
( -1.00000 0.00000 ) ( 0.00140 0.00000 )
|
|
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 ) ( 0.00000 0.00000 )
|
|
|
|
Representation 3 1 modes -A''2 To be done
|
|
Irreps are as follows:
|
|
|
|
mode # 5
|
|
( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 )
|
|
( -1.00000 0.00000 )
|
|
( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 )
|
|
|
|
Representation 4 1 modes -A''2 To be done
|
|
Irreps are as follows:
|
|
|
|
mode # 6
|
|
( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 )
|
|
( 0.00000 0.00000 )
|
|
( -1.00000 0.00000 )
|
|
|
|
|
|
|
|
Atomic wfc used for the DFT+U projector are NOT orthogonalized
|
|
|
|
Calculating the dnsbare matrix...
|
|
DNS_BARE 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 -0.1335770281 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.1335770281 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 -0.1335770281 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0000000000 -0.0000000000 0.1335770281 -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 -0.0173665940 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.0173665940 -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 -0.0173665940 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0173665940 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
|
|
|
|
|
|
Calculating the dnsorth_cart matrix...
|
|
DNS_ORTH 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 0.0054016370 -0.0000000000
|
|
-0.0000000000 0.0000000000 0.0054016370 -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 0.0054016370 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0054016370 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 0.0118877418 -0.0000000000
|
|
-0.0000000000 0.0000000000 0.0118877418 -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 0.0118877418 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0118877418 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
|
|
-0.8467321304 0.0455380615 0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -2.6186951295 0.0039573820 -0.0058434116 0.0029706696
|
|
-0.0000000000 0.0000000000 -0.0058434116 0.0029706696 -0.8845193448 -0.0221069505
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0358895433 0.0178709270 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0135875398 -0.0181042367 -0.5239505679 0.0198235534
|
|
-0.0000000000 0.0000000000 -0.5239505679 0.0198235534 0.0645300360 -0.0148203689
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 0.6126542496 -0.0294972730 0.0103202675 -0.0154453466
|
|
0.6126542496 -0.0294972730 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0103202675 -0.0154453466 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
|
|
-0.0004272259 -0.0002151043 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0228407154 0.0005288956 -0.0006039907 0.0036900166
|
|
-0.0000000000 -0.0000000000 -0.0006039907 0.0036900166 0.0079544460 -0.0005521994
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000790143 -0.0000275033 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0013194766 -0.0084953039 -0.0072644292 0.0042760622
|
|
0.0000000000 -0.0000000000 -0.0072644292 0.0042760622 -0.0028031146 -0.0013088094
|
|
displaced atom L = 1 ipol= 1 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 0.0086331990 0.0059034687 -0.0011696948 0.0017307373
|
|
0.0086331990 0.0059034687 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0011696948 0.0017307373 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
|
|
-0.0358895433 0.0178709270 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0135875398 -0.0181042367 -0.5239505679 0.0198235534
|
|
-0.0000000000 0.0000000000 -0.5239505679 0.0198235534 0.0645300360 -0.0148203689
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-1.0169684645 -0.0480153221 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -0.7866086827 0.0349348254 0.0450990844 0.0001495344
|
|
-0.0000000000 0.0000000000 0.0450990844 0.0001495344 -2.0105345986 -0.0010641507
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0103202676 0.0009265308 0.6174589166 0.0284200483
|
|
0.0103202676 0.0009265308 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.6174589166 0.0284200483 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
|
|
0.0000790143 -0.0000795555 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0008648106 0.0035770924 -0.0044591067 -0.0054532848
|
|
0.0000000000 -0.0000000000 -0.0044591067 -0.0054532848 -0.0032577806 0.0071631558
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0001588157 0.0001901345 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0026708337 0.0007764751 -0.0025422947 -0.0025299159
|
|
-0.0000000000 0.0000000000 -0.0025422947 -0.0025299159 -0.0024258152 -0.0028173913
|
|
displaced atom L = 1 ipol= 2 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 -0.0011696948 0.0013270890 0.0041157375 -0.0059016769
|
|
-0.0011696948 0.0013270890 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0041157375 -0.0059016769 -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 0.6126542496 -0.0294972730 0.0103202675 -0.0154453466
|
|
0.6126542496 -0.0294972730 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0103202675 -0.0154453466 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 0.0103202676 0.0009265308 0.6174589166 0.0284200483
|
|
0.0103202676 0.0009265308 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.6174589166 0.0284200483 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
|
|
-2.3138491906 -0.0035071278 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 -1.0354815955 0.0060499974 -0.0278241465 0.0000700332
|
|
-0.0000000000 0.0000000000 -0.0278241465 0.0000700332 -1.1756063908 -0.0021711149
|
|
displaced atom L = 1 ipol= 3 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 0.0074460031 -0.0029820178 0.0004996279 -0.0019249360
|
|
0.0074460031 -0.0029820178 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0004996279 -0.0019249360 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 0.0004996279 0.0007818943 0.0107846172 0.0033675950
|
|
0.0004996279 0.0007818943 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0107846172 0.0033675950 -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
|
|
0.0117508606 -0.0000151671 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0006077817 -0.0002084602 -0.0012182168 -0.0000997137
|
|
0.0000000000 0.0000000000 -0.0012182168 -0.0000997137 -0.0074858280 0.0005089234
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 1 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
-0.0004272259 -0.0002151043 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0228407154 0.0005288956 -0.0006039907 0.0036900166
|
|
-0.0000000000 -0.0000000000 -0.0006039907 0.0036900166 0.0079544460 -0.0005521994
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
0.0000790143 -0.0000795555 0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0008648106 0.0035770924 -0.0044591067 -0.0054532848
|
|
0.0000000000 -0.0000000000 -0.0044591067 -0.0054532848 -0.0032577806 0.0071631558
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 0.0074460031 -0.0029820178 0.0004996279 -0.0019249360
|
|
0.0074460031 -0.0029820178 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0004996279 -0.0019249360 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
|
|
-0.0004761006 0.0003087922 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0680174316 0.0011934165 -0.0041283800 -0.0008435291
|
|
0.0000000000 0.0000000000 -0.0041283800 -0.0008435291 -0.0349395485 -0.0035941092
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0000869614 0.0000673302 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0009332509 -0.0005006866 0.0043614866 -0.0018023455
|
|
-0.0000000000 -0.0000000000 0.0043614866 -0.0018023455 0.0058557877 -0.0003147918
|
|
displaced atom L = 2 ipol= 1 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 -0.0152860858 -0.0029536356 0.0016395683 -0.0005778121
|
|
-0.0152860858 -0.0029536356 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0016395683 -0.0005778121 -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
|
|
0.0000790143 -0.0000275033 -0.0000000000 -0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0013194766 -0.0084953039 -0.0072644292 0.0042760622
|
|
0.0000000000 -0.0000000000 -0.0072644292 0.0042760622 -0.0028031146 -0.0013088094
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 1 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0001588157 0.0001901345 -0.0000000000 0.0000000000 -0.0000000000 0.0000000000
|
|
-0.0000000000 0.0000000000 0.0026708337 0.0007764751 -0.0025422947 -0.0025299159
|
|
-0.0000000000 0.0000000000 -0.0025422947 -0.0025299159 -0.0024258152 -0.0028173913
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 1 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0004996279 0.0007818943 0.0107846172 0.0033675950
|
|
0.0004996279 0.0007818943 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0107846172 0.0033675950 -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
|
|
-0.0000869614 0.0000673302 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0009332509 -0.0005006866 0.0043614866 -0.0018023455
|
|
-0.0000000000 -0.0000000000 0.0043614866 -0.0018023455 0.0058557877 -0.0003147918
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 2 ipol= 2
|
|
Hubbard atom 1 spin 1
|
|
-0.0008752971 -0.0002671063 -0.0000000000 0.0000000000 0.0000000000 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0144604647 -0.0000093907 0.0026606585 0.0007627963
|
|
0.0000000000 -0.0000000000 0.0026606585 0.0007627963 -0.0546696134 0.0035874123
|
|
displaced atom L = 2 ipol= 2 displaced atom Lp = 2 ipol= 3
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 0.0000000000 0.0016395683 -0.0016364346 -0.0075437535 0.0031125079
|
|
0.0016395683 -0.0016364346 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0075437535 0.0031125079 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 0.0086331990 0.0059034687 -0.0011696948 0.0017307373
|
|
0.0086331990 0.0059034687 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0011696948 0.0017307373 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 -0.0011696948 0.0013270890 0.0041157375 -0.0059016769
|
|
-0.0011696948 0.0013270890 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0041157375 -0.0059016769 -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
|
|
0.0117508606 -0.0000151671 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0006077817 -0.0002084602 -0.0012182168 -0.0000997137
|
|
0.0000000000 0.0000000000 -0.0012182168 -0.0000997137 -0.0074858280 0.0005089234
|
|
displaced atom L = 2 ipol= 3 displaced atom Lp = 2 ipol= 1
|
|
Hubbard atom 1 spin 1
|
|
0.0000000000 -0.0000000000 -0.0152860858 -0.0029536356 0.0016395683 -0.0005778121
|
|
-0.0152860858 -0.0029536356 -0.0000000000 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0016395683 -0.0005778121 -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 0.0016395683 -0.0016364346 -0.0075437535 0.0031125079
|
|
0.0016395683 -0.0016364346 0.0000000000 -0.0000000000 0.0000000000 0.0000000000
|
|
-0.0075437535 0.0031125079 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
|
|
-0.0231875497 -0.0000653708 -0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0051446466 0.0003748379 -0.0007147006 0.0001518688
|
|
-0.0000000000 -0.0000000000 -0.0007147006 0.0001518688 -0.0091233543 -0.0006846465
|
|
|
|
dyn_hub_bare NOT SYMMETRIZED
|
|
1 1
|
|
0.0086030 -0.0004170 -0.0006018 0.0000953 -0.0013744 0.0002334
|
|
-0.0006018 0.0000953 0.0128049 0.0002643 0.0005027 -0.0013390
|
|
-0.0013744 0.0002334 0.0005027 -0.0013390 0.4618872 0.0014801
|
|
1 2
|
|
0.0005029 0.0012337 -0.0000000 -0.0000000 -0.0000000 0.0000000
|
|
-0.0051800 0.0000288 -0.0000000 -0.0000000 0.0000000 -0.0000000
|
|
-0.0054301 0.0019952 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
2 1
|
|
0.0005029 0.0012337 -0.0051800 0.0000288 -0.0054301 0.0019952
|
|
-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
|
|
0.5302465 -0.0031580 -0.0000000 0.0000000 -0.0000000 -0.0000000
|
|
-0.0000000 0.0000000 0.5534895 -0.0000687 -0.0003854 -0.0000359
|
|
-0.0000000 -0.0000000 -0.0003854 -0.0000359 0.0045563 0.0000467
|
|
dyn_hub_bare SYMMETRIZED
|
|
1 1
|
|
0.4960668 0.0000000 -0.0000000 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.4960668 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0000000 0.0000000 0.5534895 0.0000000
|
|
1 2
|
|
-0.0032772 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0032772 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 -0.0003854 0.0000000
|
|
2 1
|
|
-0.0032772 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0032772 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0003854 0.0000000
|
|
2 2
|
|
0.0107039 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0107039 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 0.0045563 0.0000000
|
|
PHONON : 4.57s CPU 4.62s WALL
|
|
|
|
|
|
|
|
Representation # 1 modes # 1 2
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 5.7 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.125E-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 -0.0320115951 0.0000000000 -0.0000438114 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000438114 0.0000000000 0.0320115951 -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 0.0000438114 -0.0000000000 -0.0320115951 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0320115951 0.0000000000 -0.0000438114 0.0000000000
|
|
|
|
iter # 2 total cpu time : 6.6 secs av.it.: 7.8
|
|
thresh= 3.354E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.588E-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 -0.0393508688 0.0000000000 -0.0000538560 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000538560 0.0000000000 0.0393508688 -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 0.0000538560 -0.0000000000 -0.0393508688 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0393508688 0.0000000000 -0.0000538560 0.0000000000
|
|
|
|
iter # 3 total cpu time : 7.6 secs av.it.: 6.9
|
|
thresh= 9.792E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.355E-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 -0.0389472678 0.0000000000 -0.0000533036 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000533036 0.0000000000 0.0389472678 -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 0.0000533036 -0.0000000000 -0.0389472678 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0389472678 0.0000000000 -0.0000533036 0.0000000000
|
|
|
|
iter # 4 total cpu time : 8.6 secs av.it.: 8.1
|
|
thresh= 3.681E-07 alpha_mix = 0.700 |ddv_scf|^2 = 2.289E-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 -0.0389421116 0.0000000000 -0.0000532966 0.0000000000
|
|
-0.0000000000 -0.0000000000 -0.0000532966 0.0000000000 0.0389421116 -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 0.0000532966 -0.0000000000 -0.0389421116 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0389421116 0.0000000000 -0.0000532966 0.0000000000
|
|
|
|
iter # 5 total cpu time : 9.6 secs av.it.: 8.0
|
|
thresh= 4.784E-08 alpha_mix = 0.700 |ddv_scf|^2 = 3.894E-15
|
|
|
|
End of self-consistent calculation
|
|
dyn1 NOT SYMMETRIZED
|
|
1 1
|
|
-0.0069384 -0.0006277 0.0000895 0.0010511 0.0351003 -0.0153994
|
|
0.0000895 -0.0008768 -0.0074966 0.0002325 0.0065965 -0.0023895
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
0.0065957 0.0095695 0.0000000 0.0000001 -0.0000000 0.0000000
|
|
-0.0073062 0.0133014 -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
|
|
0.0069485 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0069485 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
0.0069485 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0069485 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 2
|
|
-0.0072175 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0072175 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
dyn
|
|
1 1
|
|
28.5731329 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 28.5731329 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 32.8549660 0.0000000
|
|
1 2
|
|
-1.8973515 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -1.8973515 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 5.6267650 0.0000000
|
|
2 1
|
|
-1.8973515 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -1.8973515 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 5.6267650 0.0000000
|
|
2 2
|
|
0.8742114 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8742114 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0000000 0.0000000 9.8116769 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 2 modes # 3 4
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 10.8 secs av.it.: 5.2
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 1.402E-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 -0.1688493175 -0.0000000000 -0.0002363886 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0002363886 -0.0000000000 0.1688493175 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 0.0002363886 0.0000000000 -0.1688493175 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.1688493175 -0.0000000000 -0.0002363886 -0.0000000000
|
|
|
|
iter # 2 total cpu time : 11.8 secs av.it.: 8.0
|
|
thresh= 1.184E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.112E-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 -0.1132654813 -0.0000000000 -0.0001585714 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0001585714 -0.0000000000 0.1132654813 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 0.0001585714 0.0000000000 -0.1132654813 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.1132654813 -0.0000000000 -0.0001585714 -0.0000000000
|
|
|
|
iter # 3 total cpu time : 12.8 secs av.it.: 6.2
|
|
thresh= 3.334E-05 alpha_mix = 0.700 |ddv_scf|^2 = 4.947E-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 -0.1119165075 -0.0000000000 -0.0001566828 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0001566828 -0.0000000000 0.1119165075 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 0.0001566828 0.0000000000 -0.1119165075 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.1119165075 -0.0000000000 -0.0001566828 -0.0000000000
|
|
|
|
iter # 4 total cpu time : 13.7 secs av.it.: 6.8
|
|
thresh= 2.224E-06 alpha_mix = 0.700 |ddv_scf|^2 = 1.342E-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 -0.1118902540 -0.0000000000 -0.0001566461 -0.0000000000
|
|
-0.0000000000 0.0000000000 -0.0001566461 -0.0000000000 0.1118902540 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 0.0001566461 0.0000000000 -0.1118902540 -0.0000000000
|
|
0.0000000000 0.0000000000 -0.1118902540 -0.0000000000 -0.0001566461 -0.0000000000
|
|
|
|
iter # 5 total cpu time : 14.7 secs av.it.: 7.8
|
|
thresh= 1.159E-07 alpha_mix = 0.700 |ddv_scf|^2 = 1.776E-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
|
|
-0.0018715 0.0010791 -0.0001357 -0.0002136 -0.4598730 0.0076491
|
|
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
|
|
0.0004552 -0.0082595 0.0000000 0.0000002 0.0000000 0.0000000
|
|
2 1
|
|
-0.0001356 -0.0001581 -0.0004887 -0.0011875 0.0004552 0.0054218
|
|
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
|
|
-0.4959219 -0.0066162 -0.0000000 -0.0000001 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
|
|
-0.4778974 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.4778974 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
1 2
|
|
-0.0005900 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0005900 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
2 1
|
|
-0.0005900 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0005900 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
|
|
1.3454635 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 1.3454635 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 32.8549660 0.0000000
|
|
1 2
|
|
-0.8624519 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.8624519 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 5.6267650 0.0000000
|
|
2 1
|
|
-0.8624519 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.8624519 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 5.6267650 0.0000000
|
|
2 2
|
|
0.8669939 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.8669939 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 9.8116769 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 3 mode # 5
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 15.4 secs av.it.: 5.5
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 4.410E-04
|
|
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 : 15.9 secs av.it.: 6.8
|
|
thresh= 2.100E-03 alpha_mix = 0.700 |ddv_scf|^2 = 5.660E-04
|
|
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 : 16.4 secs av.it.: 6.2
|
|
thresh= 2.379E-03 alpha_mix = 0.700 |ddv_scf|^2 = 1.286E-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 # 4 total cpu time : 17.0 secs av.it.: 6.5
|
|
thresh= 1.134E-04 alpha_mix = 0.700 |ddv_scf|^2 = 5.551E-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 # 5 total cpu time : 17.5 secs av.it.: 6.5
|
|
thresh= 2.356E-05 alpha_mix = 0.700 |ddv_scf|^2 = 1.252E-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 0.0000000000 0.0000000000
|
|
0.0000000000 -0.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000
|
|
|
|
iter # 6 total cpu time : 18.0 secs av.it.: 6.5
|
|
thresh= 1.119E-06 alpha_mix = 0.700 |ddv_scf|^2 = 2.754E-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 # 7 total cpu time : 18.5 secs av.it.: 6.8
|
|
thresh= 5.248E-08 alpha_mix = 0.700 |ddv_scf|^2 = 2.227E-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 0.0000008 0.0000005
|
|
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 -0.0000002 -0.4297538 -0.0000649 0.0016233 0.0000948
|
|
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 -0.4297538 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 0.0008117 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 0.0008117 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
|
|
0.8675661 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8675661 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 0.7530487 0.0000000
|
|
1 2
|
|
-0.8630420 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.8630420 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 2.6424663 0.0000000
|
|
2 1
|
|
-0.8630420 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.8630420 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 2.6424663 0.0000000
|
|
2 2
|
|
0.8669939 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.8669939 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 9.8116769 0.0000000
|
|
|
|
Convergence has been achieved
|
|
|
|
|
|
Representation # 4 mode # 6
|
|
|
|
Self-consistent Calculation
|
|
|
|
iter # 1 total cpu time : 19.2 secs av.it.: 4.8
|
|
thresh= 1.000E-02 alpha_mix = 0.700 |ddv_scf|^2 = 9.246E-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 : 19.7 secs av.it.: 6.8
|
|
thresh= 9.616E-04 alpha_mix = 0.700 |ddv_scf|^2 = 1.046E-04
|
|
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 : 20.2 secs av.it.: 6.2
|
|
thresh= 1.023E-03 alpha_mix = 0.700 |ddv_scf|^2 = 3.786E-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 : 20.7 secs av.it.: 5.8
|
|
thresh= 1.946E-05 alpha_mix = 0.700 |ddv_scf|^2 = 9.711E-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 : 21.2 secs av.it.: 6.5
|
|
thresh= 9.855E-07 alpha_mix = 0.700 |ddv_scf|^2 = 6.824E-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 : 21.7 secs av.it.: 6.5
|
|
thresh= 2.612E-07 alpha_mix = 0.700 |ddv_scf|^2 = 8.395E-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 -0.0000002 0.0000001
|
|
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
|
|
-0.0000001 -0.0000000 -0.0948963 -0.0000114 -0.0055170 -0.0000465
|
|
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 -0.0474482 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 -0.0474482 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 -0.0055170 0.0000000
|
|
dyn
|
|
1 1
|
|
0.8675661 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.8675661 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.3232948 0.0000000
|
|
1 2
|
|
-0.8630420 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.8630420 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.2929421 0.0000000
|
|
2 1
|
|
-0.8630420 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.8630420 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 -0.2929421 0.0000000
|
|
2 2
|
|
0.8669939 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.8669939 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 0.3484959 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 0.1118903637 0.0000000000
|
|
-0.0000000000 -0.0000000000 0.1118903637 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 0.1118903637 0.0000000000 -0.0000000000 -0.0000000000
|
|
0.0000000000 -0.0000000000 -0.0000000000 -0.0000000000 -0.1118903637 -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 0.0389421481 -0.0000000000
|
|
-0.0000000000 -0.0000000000 0.0389421481 -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 0.0389421481 -0.0000000000 -0.0000000000 0.0000000000
|
|
0.0000000000 0.0000000000 -0.0000000000 0.0000000000 -0.0389421481 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
|
|
-0.0069384 -0.0006277 0.0000895 0.0010511 0.0351003 -0.0153994
|
|
0.0000895 -0.0008768 -0.0074966 0.0002325 0.0065965 -0.0023895
|
|
-0.0018715 0.0010791 -0.0001357 -0.0002136 -0.4598730 0.0076491
|
|
1 2
|
|
0.0065957 0.0095695 0.0000000 0.0000001 -0.0000000 0.0000000
|
|
-0.0073062 0.0133014 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
0.0004552 -0.0082595 0.0000000 0.0000002 0.0000000 0.0000000
|
|
2 1
|
|
-0.0001356 -0.0001581 -0.0004887 -0.0011875 0.0004552 0.0054218
|
|
-0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000008 0.0000005
|
|
-0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000002 0.0000001
|
|
2 2
|
|
-0.4959219 -0.0066162 -0.0000000 -0.0000001 0.0000000 0.0000000
|
|
0.0000000 -0.0000002 -0.4297538 -0.0000649 0.0016233 0.0000948
|
|
-0.0000001 -0.0000000 -0.0948963 -0.0000114 -0.0055170 -0.0000465
|
|
dyn_hub_scf SYMMETRIZED
|
|
1 1
|
|
-0.4778974 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.4778974 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.4297538 0.0000000
|
|
1 2
|
|
0.0063585 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0063585 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0466365 0.0000000
|
|
2 1
|
|
0.0063585 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0063585 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0466365 0.0000000
|
|
2 2
|
|
-0.0072175 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0072175 0.0000000 0.0000000 0.0000000
|
|
-0.0000000 0.0000000 0.0000000 0.0000000 -0.0055170 0.0000000
|
|
dyn_hub_tot NOT SYMMETRIZED
|
|
1 1
|
|
0.0016646 -0.0010447 -0.0005123 0.0011464 0.0337259 -0.0151660
|
|
-0.0005123 -0.0007816 0.0053083 0.0004968 0.0070992 -0.0037284
|
|
-0.0032459 0.0013125 0.0003670 -0.0015525 0.0020142 0.0091291
|
|
1 2
|
|
0.0070986 0.0108031 0.0000000 0.0000001 -0.0000000 0.0000000
|
|
-0.0124862 0.0133302 -0.0000000 -0.0000000 -0.0000000 -0.0000000
|
|
-0.0049749 -0.0062643 0.0000000 0.0000002 0.0000000 0.0000000
|
|
2 1
|
|
0.0003673 0.0010755 -0.0056688 -0.0011587 -0.0049749 0.0074170
|
|
-0.0000000 -0.0000000 -0.0000000 0.0000000 0.0000008 0.0000005
|
|
-0.0000000 -0.0000000 -0.0000000 0.0000000 -0.0000002 0.0000001
|
|
2 2
|
|
0.0343246 -0.0097743 -0.0000000 -0.0000001 0.0000000 0.0000000
|
|
0.0000000 -0.0000002 0.1237357 -0.0001336 0.0012379 0.0000589
|
|
-0.0000001 -0.0000000 -0.0952817 -0.0000473 -0.0009607 0.0000002
|
|
dyn_hub_tot SYMMETRIZED
|
|
1 1
|
|
0.0181694 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0181694 0.0000000 -0.0000000 0.0000000
|
|
-0.0000000 0.0000000 -0.0000000 0.0000000 0.1237357 0.0000000
|
|
1 2
|
|
0.0030813 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0030813 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0000000 0.0000000 -0.0470219 0.0000000
|
|
2 1
|
|
0.0030813 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0030813 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 -0.0470219 0.0000000
|
|
2 2
|
|
0.0034864 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
|
0.0000000 0.0000000 0.0034864 0.0000000 -0.0000000 0.0000000
|
|
0.0000000 0.0000000 -0.0000000 0.0000000 -0.0009607 0.0000000
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 -0.116279070
|
|
|
|
Diagonalizing the dynamical matrix
|
|
|
|
q = ( 0.000000000 0.000000000 -0.116279070 )
|
|
|
|
**************************************************************************
|
|
freq ( 1) = -2.655663 [THz] = -88.583393 [cm-1]
|
|
freq ( 2) = 2.013876 [THz] = 67.175688 [cm-1]
|
|
freq ( 3) = 2.013876 [THz] = 67.175688 [cm-1]
|
|
freq ( 4) = 25.649418 [THz] = 855.572483 [cm-1]
|
|
freq ( 5) = 41.034487 [THz] = 1368.763147 [cm-1]
|
|
freq ( 6) = 41.034487 [THz] = 1368.763147 [cm-1]
|
|
**************************************************************************
|
|
|
|
Mode symmetry, D_3h (-62m) point group:
|
|
|
|
freq ( 1 - 1) = -88.6 [cm-1] --> A''2
|
|
freq ( 2 - 3) = 67.2 [cm-1] --> E'
|
|
freq ( 4 - 4) = 855.6 [cm-1] --> A''2
|
|
freq ( 5 - 6) = 1368.8 [cm-1] --> E'
|
|
|
|
init_run : 0.34s CPU 0.34s WALL ( 1 calls)
|
|
electrons : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
wfcinit:atom : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
wfcinit:wfcr : 0.03s CPU 0.03s WALL ( 8 calls)
|
|
potinit : 0.08s CPU 0.08s WALL ( 1 calls)
|
|
hinit0 : 0.24s CPU 0.24s WALL ( 1 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
v_of_rho : 0.04s CPU 0.05s WALL ( 2 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
v_xc : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
newd : 0.03s CPU 0.03s WALL ( 2 calls)
|
|
PAW_pot : 0.11s CPU 0.11s WALL ( 2 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.06s CPU 0.06s WALL ( 228 calls)
|
|
cegterg : 0.16s CPU 0.15s WALL ( 8 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 1.79s CPU 1.84s WALL ( 1261 calls)
|
|
s_psi : 0.10s CPU 0.11s WALL ( 5924 calls)
|
|
g_psi : 0.00s CPU 0.00s WALL ( 78 calls)
|
|
cdiaghg : 0.00s CPU 0.00s WALL ( 86 calls)
|
|
cegterg:over : 0.01s CPU 0.00s WALL ( 78 calls)
|
|
cegterg:upda : 0.02s CPU 0.00s WALL ( 78 calls)
|
|
cegterg:last : 0.00s CPU 0.00s WALL ( 24 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:calbec : 0.04s CPU 0.04s WALL ( 1261 calls)
|
|
vloc_psi : 1.66s CPU 1.73s WALL ( 1261 calls)
|
|
add_vuspsi : 0.06s CPU 0.03s WALL ( 1261 calls)
|
|
vhpsi : 0.03s CPU 0.03s WALL ( 1261 calls)
|
|
|
|
General routines
|
|
calbec : 0.12s CPU 0.14s WALL ( 7493 calls)
|
|
fft : 0.31s CPU 0.34s WALL ( 669 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 128 calls)
|
|
fftw : 1.79s CPU 1.95s WALL ( 10386 calls)
|
|
interpolate : 0.05s CPU 0.06s WALL ( 74 calls)
|
|
davcio : 0.08s CPU 0.08s WALL ( 2834 calls)
|
|
|
|
Parallel routines
|
|
|
|
Hubbard U routines
|
|
vhpsi : 0.03s CPU 0.03s WALL ( 1261 calls)
|
|
|
|
PAW routines
|
|
PAW_pot : 0.11s CPU 0.11s WALL ( 2 calls)
|
|
|
|
PHONON : 21.63s CPU 21.84s WALL
|
|
|
|
INITIALIZATION:
|
|
phq_setup : 0.06s CPU 0.07s WALL ( 1 calls)
|
|
phq_init : 3.27s CPU 3.29s WALL ( 1 calls)
|
|
|
|
phq_init : 3.27s CPU 3.29s WALL ( 1 calls)
|
|
set_drhoc : 1.58s CPU 1.58s WALL ( 3 calls)
|
|
init_vloc : 0.03s CPU 0.03s WALL ( 2 calls)
|
|
init_us_1 : 0.32s CPU 0.32s WALL ( 2 calls)
|
|
newd : 0.03s CPU 0.03s WALL ( 2 calls)
|
|
dvanqq : 0.21s CPU 0.21s WALL ( 1 calls)
|
|
drho : 0.19s CPU 0.19s WALL ( 1 calls)
|
|
|
|
DYNAMICAL MATRIX:
|
|
dynmat0 : 2.03s CPU 2.05s WALL ( 1 calls)
|
|
phqscf : 17.05s CPU 17.22s WALL ( 1 calls)
|
|
dynmatrix : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
|
|
phqscf : 17.05s CPU 17.22s WALL ( 1 calls)
|
|
solve_linter : 16.72s CPU 16.89s WALL ( 4 calls)
|
|
drhodv : 0.02s CPU 0.02s WALL ( 4 calls)
|
|
|
|
dynmat0 : 2.03s CPU 2.05s WALL ( 1 calls)
|
|
dynmat_us : 0.01s CPU 0.01s WALL ( 1 calls)
|
|
d2ionq : 0.00s CPU 0.01s 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 : 17.05s CPU 17.22s WALL ( 1 calls)
|
|
solve_linter : 16.72s CPU 16.89s WALL ( 4 calls)
|
|
|
|
solve_linter : 16.72s CPU 16.89s WALL ( 4 calls)
|
|
dvqpsi_us : 0.03s CPU 0.05s WALL ( 24 calls)
|
|
ortho : 0.01s CPU 0.01s WALL ( 132 calls)
|
|
cgsolve : 1.82s CPU 1.87s WALL ( 132 calls)
|
|
incdrhoscf : 0.24s CPU 0.25s WALL ( 132 calls)
|
|
addusddens : 0.88s CPU 0.89s WALL ( 27 calls)
|
|
vpsifft : 0.17s CPU 0.19s WALL ( 108 calls)
|
|
dv_of_drho : 0.30s CPU 0.31s WALL ( 33 calls)
|
|
mix_pot : 0.09s CPU 0.11s WALL ( 23 calls)
|
|
psymdvscf : 0.80s CPU 0.79s WALL ( 23 calls)
|
|
newdq : 0.94s CPU 0.96s WALL ( 23 calls)
|
|
adddvscf : 0.00s CPU 0.00s WALL ( 108 calls)
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 4 calls)
|
|
|
|
dvqpsi_us : 0.03s CPU 0.05s WALL ( 24 calls)
|
|
dvqpsi_us_on : 0.00s CPU 0.00s WALL ( 24 calls)
|
|
|
|
cgsolve : 1.82s CPU 1.87s WALL ( 132 calls)
|
|
ch_psi : 1.79s CPU 1.84s WALL ( 1167 calls)
|
|
|
|
ch_psi : 1.79s CPU 1.84s WALL ( 1167 calls)
|
|
h_psi : 1.79s CPU 1.84s WALL ( 1261 calls)
|
|
last : 0.10s CPU 0.11s WALL ( 1167 calls)
|
|
|
|
h_psi : 1.79s CPU 1.84s WALL ( 1261 calls)
|
|
add_vuspsi : 0.06s CPU 0.03s WALL ( 1261 calls)
|
|
|
|
incdrhoscf : 0.24s CPU 0.25s WALL ( 132 calls)
|
|
addusdbec : 0.00s CPU 0.01s WALL ( 156 calls)
|
|
|
|
drhodvus : 0.00s CPU 0.01s WALL ( 4 calls)
|
|
|
|
dnsq_bare : 0.02s CPU 0.02s WALL ( 1 calls)
|
|
dwfc : 0.11s CPU 0.08s WALL ( 10740 calls)
|
|
swfc : 0.26s CPU 0.28s WALL ( 3348 calls)
|
|
delta_sphi : 0.30s CPU 0.32s WALL ( 792 calls)
|
|
dnsq_orth : 0.02s CPU 0.03s WALL ( 1 calls)
|
|
d2nsq_bare_k : 0.91s CPU 0.92s WALL ( 504 calls)
|
|
dnsq_scf : 0.00s CPU 0.01s WALL ( 19 calls)
|
|
adddvhubscf : 0.02s CPU 0.01s WALL ( 108 calls)
|
|
dynmat_hub_b : 0.94s CPU 0.95s WALL ( 1 calls)
|
|
dvqhub_barep : 0.22s CPU 0.22s WALL ( 16 calls)
|
|
dvqhub_barep : 0.22s CPU 0.22s WALL ( 16 calls)
|
|
dynmat_hub_s : 0.31s CPU 0.31s WALL ( 4 calls)
|
|
doubleprojqq : 0.74s CPU 0.74s WALL ( 8736 calls)
|
|
doubleprojqq : 0.74s CPU 0.74s WALL ( 8736 calls)
|
|
|
|
General routines
|
|
calbec : 0.12s CPU 0.14s WALL ( 7493 calls)
|
|
fft : 0.31s CPU 0.34s WALL ( 669 calls)
|
|
ffts : 0.02s CPU 0.02s WALL ( 128 calls)
|
|
fftw : 1.79s CPU 1.95s WALL ( 10386 calls)
|
|
davcio : 0.08s CPU 0.08s WALL ( 2834 calls)
|
|
write_rec : 0.04s CPU 0.05s WALL ( 27 calls)
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PHONON : 21.63s CPU 21.84s WALL
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This run was terminated on: 19: 7:19 5Dec2019
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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