mirror of https://gitlab.com/QEF/q-e.git
5002 lines
228 KiB
Plaintext
5002 lines
228 KiB
Plaintext
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Program HP v.6.3 starts on 4Feb2019 at 15:13:21
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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 8 processors
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MPI processes distributed on 1 nodes
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R & G space division: proc/nbgrp/npool/nimage = 8
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=--------------------------------------------------------------------------=
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Calculation of Hubbard parameters from DFPT; please cite this program as
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I. Timrov, N. Marzari, and M. Cococcioni, Phys. Rev. B 98, 085127 (2018)
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=--------------------------------------------------------------------------=
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Reading data from directory:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/Ni2MnGa.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBESOL ( 1 4 10 8 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 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3D renormalized
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file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
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file Ga.pbesol-dn-rrkjus_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 207 105 33 5652 2016 371
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Max 208 106 35 5656 2019 372
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Sum 1663 847 271 45239 16145 2975
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Generating pointlists ...
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new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 1
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new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 2
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new r_m : 0.2526 (alat units) 1.9703 (a.u.) for type 3
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Check: negative core charge= -0.000006
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--- in v_hubbard ---
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Hubbard energy 0.0000
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-------
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bravais-lattice index = 7
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lattice parameter (alat) = 7.8000 (a.u.)
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unit-cell volume = 335.5589 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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kinetic-energy cut-off = 50.00 (Ry)
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charge density cut-off = 400.00 (Ry)
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conv. thresh. for NSCF = 1.0E-11
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conv. thresh. for chi = 1.0E-08
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Input Hubbard parameters (in eV):
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U ( 1) = 1.00000E-08
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U ( 2) = 1.00000E-08
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celldm(1) = 7.80000 celldm(2) = 0.00000 celldm(3) = 1.41421
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celldm(4) = 0.00000 celldm(5) = 0.00000 celldm(6) = 0.00000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( 0.5000 -0.5000 0.7071 )
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a(2) = ( 0.5000 0.5000 0.7071 )
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a(3) = ( -0.5000 -0.5000 0.7071 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.0000 -1.0000 0.0000 )
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b(2) = ( 0.0000 1.0000 0.7071 )
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b(3) = ( -1.0000 0.0000 0.7071 )
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Atoms inside the unit cell (Cartesian axes):
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site n. atom mass positions (alat units)
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1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 )
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2 Ni 58.6930 tau( 2) = ( 0.50000 0.00000 1.06066 )
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3 Ni 58.6930 tau( 3) = ( 0.00000 -0.50000 1.06066 )
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4 Ga 69.7230 tau( 4) = ( 0.00000 0.00000 0.70711 )
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Atom which will be perturbed:
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2 Ni 58.6930 tau( 2) = ( 0.50000 0.00000 1.06066 )
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Reading data from directory:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/Ni2MnGa.save/
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation = PBESOL ( 1 4 10 8 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 Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF: wavefunction(s) 3D renormalized
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file Ni.pbesol-n-rrkjus_psl.0.1.UPF: wavefunction(s) 3D renormalized
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file Ga.pbesol-dn-rrkjus_psl.0.2.UPF: wavefunction(s) 4S 3D renormalized
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 207 105 33 5652 2016 371
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Max 208 106 35 5656 2019 372
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Sum 1663 847 271 45239 16145 2975
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Generating pointlists ...
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Check: negative core charge= -0.000006
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--- in v_hubbard ---
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Hubbard energy 0.0000
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-------
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=====================================================================
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PERTURBED ATOM # 2
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site n. atom mass positions (alat units)
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2 Ni 58.6930 tau( 2) = ( 0.50000 0.00000 1.06066 )
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=====================================================================
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The perturbed atom has a type which is not unique!
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Changing the type of the perturbed atom and recomputing the symmetries...
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The number of symmetries is reduced :
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nsym = 8 nsym_PWscf = 16
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Changing the type of the perturbed atom back to its original type...
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The grid of q-points ( 2, 2, 2) ( 4 q-points ) :
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N xq(1) xq(2) xq(3) wq
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1 0.000000000 0.000000000 0.000000000 0.125000000
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2 0.500000000 0.000000000 -0.353553381 0.500000000
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3 0.500000000 -0.500000000 -0.707106762 0.250000000
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4 0.000000000 0.000000000 -0.707106762 0.125000000
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=-------------------------------------------------------------=
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Calculation for q # 1 = ( 0.0000000 0.0000000 0.0000000 )
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=-------------------------------------------------------------=
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Do NSCF calculation at q=0 because the number of symmetries was reduced
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Performing NSCF calculation at all points k...
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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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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 207 105 33 5652 2016 371
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Max 208 106 35 5656 2019 372
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Sum 1663 847 271 45239 16145 2975
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bravais-lattice index = 7
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lattice parameter (alat) = 7.8000 a.u.
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unit-cell volume = 335.5589 (a.u.)^3
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number of atoms/cell = 4
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number of atomic types = 3
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number of electrons = 48.00
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number of Kohn-Sham states= 29
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kinetic-energy cutoff = 50.0000 Ry
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charge density cutoff = 400.0000 Ry
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Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
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celldm(1)= 7.800000 celldm(2)= 0.000000 celldm(3)= 1.414214
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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) = ( 0.500000 -0.500000 0.707107 )
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a(2) = ( 0.500000 0.500000 0.707107 )
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a(3) = ( -0.500000 -0.500000 0.707107 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( 1.000000 -1.000000 0.000000 )
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b(2) = ( 0.000000 1.000000 0.707107 )
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b(3) = ( -1.000000 0.000000 0.707107 )
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PseudoPot. # 1 for Mn read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
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MD5 check sum: 61e28eea34dae291f95a967fe31318f1
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Pseudo is Ultrasoft + core correction, Zval = 15.0
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Generated using "atomic" code by A. Dal Corso v.6.3
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Using radial grid of 1187 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 2 for Ni read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
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MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
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Pseudo is Ultrasoft + core correction, Zval = 10.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1195 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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PseudoPot. # 3 for Ga read from file:
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
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MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
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Pseudo is Ultrasoft + core correction, Zval = 13.0
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Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
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Using radial grid of 1205 points, 6 beta functions with:
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l(1) = 0
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l(2) = 0
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l(3) = 1
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l(4) = 1
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l(5) = 2
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l(6) = 2
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Q(r) pseudized with 0 coefficients
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atomic species valence mass pseudopotential
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Mn 15.00 54.93800 Mn( 1.00)
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Ni 10.00 58.69300 Ni( 1.00)
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Ga 13.00 69.72300 Ga( 1.00)
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Starting magnetic structure
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atomic species magnetization
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Mn 0.500
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Ni 0.500
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Ga 0.000
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Simplified LDA+U calculation (l_max = 2) with parameters (eV):
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atomic species L U alpha J0 beta
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Mn 2 0.0000 0.0000 0.0000 0.0000
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Ni 2 0.0000 0.0000 0.0000 0.0000
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8 Sym. Ops. (no inversion) found
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Cartesian axes
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site n. atom positions (alat units)
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1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Ni tau( 2) = ( 0.5000000 0.0000000 1.0606602 )
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3 Ni tau( 3) = ( 0.0000000 -0.5000000 1.0606602 )
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4 Ga tau( 4) = ( 0.0000000 0.0000000 0.7071068 )
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number of k points= 13 mv smearing, width (Ry)= 0.0100
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cart. coord. in units 2pi/alat
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k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
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k( 2) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
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k( 3) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
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k( 4) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
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k( 5) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
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k( 6) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
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k( 7) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
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k( 8) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
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k( 9) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
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k( 10) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
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k( 11) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
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k( 12) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
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k( 13) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
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Dense grid: 45239 G-vectors FFT dimensions: ( 50, 50, 50)
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Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36)
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Estimated max dynamical RAM per process > 25.84 MB
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Estimated total dynamical RAM > 206.75 MB
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Generating pointlists ...
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Check: negative core charge= -0.000006
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The potential is recalculated from file :
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/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/HP/Ni2MnGa.save/charge-density
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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) = 0.00000001
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alpha( 1) = 0.00000000
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U( 2) = 0.00000001
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alpha( 2) = 0.00000000
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atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
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spin 1
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eigenvalues:
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0.887 0.887 0.887 0.943 0.943
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eigenvectors:
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0.000 0.000 0.000 0.000 1.000
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0.136 0.864 0.000 0.000 0.000
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0.864 0.136 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 1.000 0.000
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occupations:
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0.943 -0.000 -0.000 0.000 0.000
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-0.000 0.887 -0.000 0.000 0.000
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-0.000 -0.000 0.887 0.000 0.000
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0.000 0.000 0.000 0.887 -0.000
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0.000 0.000 0.000 -0.000 0.943
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spin 2
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eigenvalues:
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0.122 0.122 0.268 0.268 0.268
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eigenvectors:
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1.000 0.000 0.000 0.000 0.000
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0.000 0.000 0.161 0.839 0.000
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0.000 0.000 0.839 0.161 0.000
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0.000 0.000 0.000 0.000 1.000
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0.000 1.000 0.000 0.000 0.000
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occupations:
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0.122 -0.000 -0.000 0.000 0.000
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-0.000 0.268 -0.000 0.000 0.000
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-0.000 -0.000 0.268 0.000 0.000
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0.000 0.000 0.000 0.268 -0.000
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0.000 0.000 0.000 -0.000 0.122
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atomic mag. moment = 3.498857
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atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
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spin 1
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eigenvalues:
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0.896 0.896 0.896 0.922 0.922
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eigenvectors:
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0.000 0.000 0.000 1.000 0.000
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0.157 0.843 0.000 0.000 0.000
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0.843 0.157 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.922 -0.000 -0.000 0.000 0.000
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-0.000 0.896 -0.000 0.000 0.000
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-0.000 -0.000 0.896 0.000 0.000
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0.000 0.000 0.000 0.896 -0.000
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0.000 0.000 0.000 -0.000 0.922
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spin 2
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eigenvalues:
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0.836 0.836 0.870 0.870 0.870
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eigenvectors:
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 0.215 0.785 0.000
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0.000 0.000 0.785 0.215 0.000
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0.000 0.000 0.000 0.000 1.000
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1.000 0.000 0.000 0.000 0.000
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occupations:
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0.836 -0.000 -0.000 0.000 0.000
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-0.000 0.870 -0.000 0.000 0.000
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-0.000 -0.000 0.870 0.000 0.000
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0.000 0.000 0.000 0.870 -0.000
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0.000 0.000 0.000 -0.000 0.836
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atomic mag. moment = 0.250851
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atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
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spin 1
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eigenvalues:
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0.896 0.896 0.896 0.922 0.922
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eigenvectors:
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0.000 0.000 0.000 1.000 0.000
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0.166 0.834 0.000 0.000 0.000
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0.834 0.166 0.000 0.000 0.000
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0.000 0.000 1.000 0.000 0.000
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0.000 0.000 0.000 0.000 1.000
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occupations:
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0.922 -0.000 -0.000 0.000 0.000
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-0.000 0.896 -0.000 0.000 0.000
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-0.000 -0.000 0.896 0.000 0.000
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0.000 0.000 0.000 0.896 -0.000
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0.000 0.000 0.000 -0.000 0.922
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spin 2
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eigenvalues:
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0.836 0.836 0.870 0.870 0.870
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eigenvectors:
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0.000 1.000 0.000 0.000 0.000
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0.000 0.000 0.236 0.764 0.000
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0.000 0.000 0.764 0.236 0.000
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0.000 0.000 0.000 0.000 1.000
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1.000 0.000 0.000 0.000 0.000
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occupations:
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0.836 -0.000 -0.000 0.000 0.000
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-0.000 0.870 -0.000 0.000 0.000
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-0.000 -0.000 0.870 0.000 0.000
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0.000 0.000 0.000 0.870 -0.000
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0.000 0.000 0.000 -0.000 0.836
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atomic mag. moment = 0.250851
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N of occupied +U levels = 23.222775
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--- exit write_ns ---
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Atomic wfc used for LDA+U Projector are orthogonalized
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Starting wfcs are 37 atomic wfcs
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Band Structure Calculation
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Davidson diagonalization with overlap
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ethr = 1.00E-11, avg # of iterations = 14.2
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total cpu time spent up to now is -1.0 secs
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End of band structure calculation
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------ SPIN UP ------------
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k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
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-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
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-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
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11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
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13.1914 18.4395 18.7161 18.7161 18.7161
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k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
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|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
|
|
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
|
|
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
|
|
15.7368 18.7328 18.7328 18.7328 18.7885
|
|
|
|
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
the Fermi energy is 14.2239 ev
|
|
|
|
Writing output data file Ni2MnGa.save/
|
|
Done!
|
|
|
|
WRITING LINEAR-RESPONSE SUMMARY:
|
|
|
|
|
|
Number of symmetries in the small group of q, nsymq = 8
|
|
+ the symmetry q -> -q+G
|
|
|
|
Symmetry matrices (and vectors of fractional translations if f/=0):
|
|
|
|
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 [0,0,1]
|
|
|
|
cryst. s( 2) = ( -1 1 1 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 3) = ( -1 0 0 )
|
|
( 0 0 -1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s( 3) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 4 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s( 4) = ( 1 -1 -1 )
|
|
( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 5 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( -1 1 1 )
|
|
|
|
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 6) = ( 0 0 1 )
|
|
( -1 1 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s( 7) = ( 0 0 -1 )
|
|
( -1 0 0 )
|
|
( 1 -1 -1 )
|
|
|
|
cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 8 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 8) = ( 0 -1 0 )
|
|
( 1 -1 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
This transformation sends q -> -q+G
|
|
|
|
isym = 9 identity
|
|
|
|
cryst. s( 9) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 9) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 616.4381 ( 5656 G-vectors) FFT grid: ( 50, 50, 50)
|
|
G cutoff = 308.2190 ( 2019 G-vectors) smooth grid: ( 36, 36, 36)
|
|
|
|
Number of k (and k+q if q/=0) points = 26 mv smearing, width (Ry) = 0.0100
|
|
|
|
cart. coord. (in units 2pi/alat)
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 2) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
|
|
k ( 3) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
|
|
k ( 4) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
|
|
k ( 5) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
|
|
k ( 6) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
|
|
k ( 7) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
|
|
k ( 8) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k ( 9) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
|
|
k ( 10) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k ( 11) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
|
|
k ( 12) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k ( 13) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k ( 14) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 15) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
|
|
k ( 16) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
|
|
k ( 17) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
|
|
k ( 18) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
|
|
k ( 19) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
|
|
k ( 20) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
|
|
k ( 21) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k ( 22) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
|
|
k ( 23) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k ( 24) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
|
|
k ( 25) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k ( 26) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
|
|
cryst. coord.
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
|
|
k ( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
|
|
k ( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
|
|
k ( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
|
|
k ( 6) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 7) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
|
|
k ( 8) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k ( 9) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
|
|
k ( 10) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 11) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
|
|
k ( 12) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 13) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
k ( 14) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 15) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
|
|
k ( 16) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
|
|
k ( 17) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
|
|
k ( 18) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
|
|
k ( 19) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
|
|
k ( 21) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k ( 22) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
|
|
k ( 23) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 24) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
|
|
k ( 25) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 26) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
|
|
Atomic wfc used for the DFT+U projector are orthogonalized
|
|
|
|
Total time spent up to now is:
|
|
HP : 7.27s CPU 7.86s WALL
|
|
|
|
=--------------------------------------------=
|
|
START SOLVING THE LINEAR SYSTEM
|
|
=--------------------------------------------=
|
|
|
|
atom # 2 q point # 1 iter # 1
|
|
Fermi energy shift (Ry) = 0.3044E+00 0.6379E-11
|
|
chi: 1 0.2044749160
|
|
chi: 2 -0.5353787645
|
|
chi: 3 0.1403672023
|
|
Average number of iter. to solve lin. system: 44.1
|
|
Total CPU time : 16.2 s
|
|
|
|
atom # 2 q point # 1 iter # 2
|
|
Fermi energy shift (Ry) = -0.2020E+00 0.8802E-07
|
|
chi: 1 -0.6256994984 residue: 0.8301744144
|
|
chi: 2 1.3979945130 residue: 1.9333732775
|
|
chi: 3 -0.6951738821 residue: 0.8355410843
|
|
Average number of iter. to solve lin. system: 19.0
|
|
Total CPU time : 20.0 s
|
|
|
|
atom # 2 q point # 1 iter # 3
|
|
Fermi energy shift (Ry) = 0.5618E-01 0.7449E-07
|
|
chi: 1 -0.0550438846 residue: 0.5706556138
|
|
chi: 2 -0.0912183053 residue: 1.4892128183
|
|
chi: 3 0.1131860712 residue: 0.8083599533
|
|
Average number of iter. to solve lin. system: 17.3
|
|
Total CPU time : 23.9 s
|
|
|
|
atom # 2 q point # 1 iter # 4
|
|
Fermi energy shift (Ry) = 0.1169E+00 0.3544E-08
|
|
chi: 1 0.0510661203 residue: 0.1061100049
|
|
chi: 2 -0.1089278482 residue: 0.0177095429
|
|
chi: 3 -0.0061061756 residue: 0.1192922468
|
|
Average number of iter. to solve lin. system: 18.6
|
|
Total CPU time : 27.9 s
|
|
|
|
atom # 2 q point # 1 iter # 5
|
|
Fermi energy shift (Ry) = 0.1290E+00 -0.1640E-08
|
|
chi: 1 0.0243108393 residue: 0.0267552810
|
|
chi: 2 -0.1089826036 residue: 0.0000547554
|
|
chi: 3 0.0061827405 residue: 0.0122889161
|
|
Average number of iter. to solve lin. system: 18.3
|
|
Total CPU time : 31.9 s
|
|
|
|
atom # 2 q point # 1 iter # 6
|
|
Fermi energy shift (Ry) = 0.1244E+00 -0.1201E-08
|
|
chi: 1 0.0227403517 residue: 0.0015704876
|
|
chi: 2 -0.1026571871 residue: 0.0063254165
|
|
chi: 3 0.0051130567 residue: 0.0010696838
|
|
Average number of iter. to solve lin. system: 17.4
|
|
Total CPU time : 35.7 s
|
|
|
|
atom # 2 q point # 1 iter # 7
|
|
Fermi energy shift (Ry) = 0.1223E+00 -0.7963E-09
|
|
chi: 1 0.0205734730 residue: 0.0021668788
|
|
chi: 2 -0.0960850270 residue: 0.0065721601
|
|
chi: 3 0.0024110987 residue: 0.0027019579
|
|
Average number of iter. to solve lin. system: 18.5
|
|
Total CPU time : 39.7 s
|
|
|
|
atom # 2 q point # 1 iter # 8
|
|
Fermi energy shift (Ry) = 0.1221E+00 0.3932E-10
|
|
chi: 1 0.0207019061 residue: 0.0001284331
|
|
chi: 2 -0.0961986466 residue: 0.0001136196
|
|
chi: 3 0.0029349979 residue: 0.0005238991
|
|
Average number of iter. to solve lin. system: 20.7
|
|
Total CPU time : 44.1 s
|
|
|
|
atom # 2 q point # 1 iter # 9
|
|
Fermi energy shift (Ry) = 0.1221E+00 -0.1063E-09
|
|
chi: 1 0.0209252659 residue: 0.0002233598
|
|
chi: 2 -0.0964110348 residue: 0.0002123882
|
|
chi: 3 0.0031104963 residue: 0.0001754984
|
|
Average number of iter. to solve lin. system: 21.3
|
|
Total CPU time : 48.4 s
|
|
|
|
atom # 2 q point # 1 iter # 10
|
|
Fermi energy shift (Ry) = 0.1224E+00 -0.9262E-11
|
|
chi: 1 0.0211787027 residue: 0.0002534368
|
|
chi: 2 -0.0965583319 residue: 0.0001472971
|
|
chi: 3 0.0029761742 residue: 0.0001343221
|
|
Average number of iter. to solve lin. system: 21.2
|
|
Total CPU time : 52.9 s
|
|
|
|
atom # 2 q point # 1 iter # 11
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.1435E-11
|
|
chi: 1 0.0212528868 residue: 0.0000741841
|
|
chi: 2 -0.0965873127 residue: 0.0000289808
|
|
chi: 3 0.0029178307 residue: 0.0000583436
|
|
Average number of iter. to solve lin. system: 21.5
|
|
Total CPU time : 57.8 s
|
|
|
|
atom # 2 q point # 1 iter # 12
|
|
Fermi energy shift (Ry) = 0.1225E+00 0.6854E-11
|
|
chi: 1 0.0212219059 residue: 0.0000309808
|
|
chi: 2 -0.0965854147 residue: 0.0000018980
|
|
chi: 3 0.0029615278 residue: 0.0000436971
|
|
Average number of iter. to solve lin. system: 19.8
|
|
Total CPU time : 61.8 s
|
|
|
|
atom # 2 q point # 1 iter # 13
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3531E-11
|
|
chi: 1 0.0212305535 residue: 0.0000086476
|
|
chi: 2 -0.0965827252 residue: 0.0000026896
|
|
chi: 3 0.0029473683 residue: 0.0000141595
|
|
Average number of iter. to solve lin. system: 20.6
|
|
Total CPU time : 65.8 s
|
|
|
|
atom # 2 q point # 1 iter # 14
|
|
Fermi energy shift (Ry) = 0.1225E+00 0.5231E-12
|
|
chi: 1 0.0212316953 residue: 0.0000011418
|
|
chi: 2 -0.0965890688 residue: 0.0000063436
|
|
chi: 3 0.0029521873 residue: 0.0000048190
|
|
Average number of iter. to solve lin. system: 19.7
|
|
Total CPU time : 69.8 s
|
|
|
|
atom # 2 q point # 1 iter # 15
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.4947E-12
|
|
chi: 1 0.0212247264 residue: 0.0000069689
|
|
chi: 2 -0.0965825131 residue: 0.0000065557
|
|
chi: 3 0.0029510749 residue: 0.0000011124
|
|
Average number of iter. to solve lin. system: 20.3
|
|
Total CPU time : 74.2 s
|
|
|
|
atom # 2 q point # 1 iter # 16
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.7452E-12
|
|
chi: 1 0.0212237943 residue: 0.0000009321
|
|
chi: 2 -0.0965834153 residue: 0.0000009022
|
|
chi: 3 0.0029533988 residue: 0.0000023239
|
|
Average number of iter. to solve lin. system: 20.3
|
|
Total CPU time : 78.6 s
|
|
|
|
atom # 2 q point # 1 iter # 17
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.4121E-12
|
|
chi: 1 0.0212254044 residue: 0.0000016101
|
|
chi: 2 -0.0965845025 residue: 0.0000010873
|
|
chi: 3 0.0029513774 residue: 0.0000020214
|
|
Average number of iter. to solve lin. system: 20.1
|
|
Total CPU time : 83.0 s
|
|
|
|
atom # 2 q point # 1 iter # 18
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.2689E-12
|
|
chi: 1 0.0212236811 residue: 0.0000017233
|
|
chi: 2 -0.0965837870 residue: 0.0000007156
|
|
chi: 3 0.0029530592 residue: 0.0000016818
|
|
Average number of iter. to solve lin. system: 19.9
|
|
Total CPU time : 87.5 s
|
|
|
|
atom # 2 q point # 1 iter # 19
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.5117E-12
|
|
chi: 1 0.0212244801 residue: 0.0000007990
|
|
chi: 2 -0.0965837570 residue: 0.0000000300
|
|
chi: 3 0.0029524820 residue: 0.0000005772
|
|
Average number of iter. to solve lin. system: 20.4
|
|
Total CPU time : 91.9 s
|
|
|
|
atom # 2 q point # 1 iter # 20
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3603E-12
|
|
chi: 1 0.0212244236 residue: 0.0000000565
|
|
chi: 2 -0.0965845113 residue: 0.0000007543
|
|
chi: 3 0.0029529100 residue: 0.0000004280
|
|
Average number of iter. to solve lin. system: 21.2
|
|
Total CPU time : 96.3 s
|
|
|
|
atom # 2 q point # 1 iter # 21
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.1167E-12
|
|
chi: 1 0.0212242490 residue: 0.0000001745
|
|
chi: 2 -0.0965840616 residue: 0.0000004497
|
|
chi: 3 0.0029526321 residue: 0.0000002779
|
|
Average number of iter. to solve lin. system: 17.6
|
|
Total CPU time : 100.0 s
|
|
|
|
atom # 2 q point # 1 iter # 22
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.2296E-12
|
|
chi: 1 0.0212243772 residue: 0.0000001281
|
|
chi: 2 -0.0965841641 residue: 0.0000001025
|
|
chi: 3 0.0029527469 residue: 0.0000001149
|
|
Average number of iter. to solve lin. system: 20.0
|
|
Total CPU time : 104.7 s
|
|
|
|
atom # 2 q point # 1 iter # 23
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.2929E-12
|
|
chi: 1 0.0212244883 residue: 0.0000001111
|
|
chi: 2 -0.0965841584 residue: 0.0000000057
|
|
chi: 3 0.0029526454 residue: 0.0000001016
|
|
Average number of iter. to solve lin. system: 20.3
|
|
Total CPU time : 109.2 s
|
|
|
|
atom # 2 q point # 1 iter # 24
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3111E-12
|
|
chi: 1 0.0212242641 residue: 0.0000002241
|
|
chi: 2 -0.0965840890 residue: 0.0000000694
|
|
chi: 3 0.0029528714 residue: 0.0000002260
|
|
Average number of iter. to solve lin. system: 19.7
|
|
Total CPU time : 113.5 s
|
|
|
|
atom # 2 q point # 1 iter # 25
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3119E-12
|
|
chi: 1 0.0212244744 residue: 0.0000002103
|
|
chi: 2 -0.0965840781 residue: 0.0000000108
|
|
chi: 3 0.0029527011 residue: 0.0000001703
|
|
Average number of iter. to solve lin. system: 19.9
|
|
Total CPU time : 118.0 s
|
|
|
|
atom # 2 q point # 1 iter # 26
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3259E-12
|
|
chi: 1 0.0212245007 residue: 0.0000000263
|
|
chi: 2 -0.0965841544 residue: 0.0000000763
|
|
chi: 3 0.0029527095 residue: 0.0000000084
|
|
Average number of iter. to solve lin. system: 19.8
|
|
Total CPU time : 122.2 s
|
|
|
|
atom # 2 q point # 1 iter # 27
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3443E-12
|
|
chi: 1 0.0212245070 residue: 0.0000000064
|
|
chi: 2 -0.0965840934 residue: 0.0000000610
|
|
chi: 3 0.0029526653 residue: 0.0000000441
|
|
Average number of iter. to solve lin. system: 21.2
|
|
Total CPU time : 126.5 s
|
|
|
|
atom # 2 q point # 1 iter # 28
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3230E-12
|
|
chi: 1 0.0212245275 residue: 0.0000000205
|
|
chi: 2 -0.0965841228 residue: 0.0000000294
|
|
chi: 3 0.0029526973 residue: 0.0000000320
|
|
Average number of iter. to solve lin. system: 19.4
|
|
Total CPU time : 130.4 s
|
|
|
|
atom # 2 q point # 1 iter # 29
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3210E-12
|
|
chi: 1 0.0212245399 residue: 0.0000000124
|
|
chi: 2 -0.0965841314 residue: 0.0000000086
|
|
chi: 3 0.0029526853 residue: 0.0000000120
|
|
Average number of iter. to solve lin. system: 20.2
|
|
Total CPU time : 135.0 s
|
|
|
|
atom # 2 q point # 1 iter # 30
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3229E-12
|
|
chi: 1 0.0212245323 residue: 0.0000000077
|
|
chi: 2 -0.0965841353 residue: 0.0000000039
|
|
chi: 3 0.0029526960 residue: 0.0000000107
|
|
Average number of iter. to solve lin. system: 19.7
|
|
Total CPU time : 139.6 s
|
|
|
|
atom # 2 q point # 1 iter # 31
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3208E-12
|
|
chi: 1 0.0212245429 residue: 0.0000000107
|
|
chi: 2 -0.0965841358 residue: 0.0000000005
|
|
chi: 3 0.0029526872 residue: 0.0000000088
|
|
Average number of iter. to solve lin. system: 19.7
|
|
Total CPU time : 143.7 s
|
|
|
|
atom # 2 q point # 1 iter # 32
|
|
Fermi energy shift (Ry) = 0.1225E+00 -0.3194E-12
|
|
chi: 1 0.0212245457 residue: 0.0000000028
|
|
chi: 2 -0.0965841409 residue: 0.0000000051
|
|
chi: 3 0.0029526875 residue: 0.0000000003
|
|
Average number of iter. to solve lin. system: 20.9
|
|
Total CPU time : 147.7 s
|
|
|
|
=--------------------------------------------=
|
|
CONVERGENCE HAS BEEN REACHED
|
|
=--------------------------------------------=
|
|
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Calculation for q # 2 = ( 0.5000000 0.0000000 -0.3535534 )
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Performing NSCF calculation at all points k and k+q...
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 207 105 37 5652 2016 433
|
|
Max 208 106 38 5656 2019 436
|
|
Sum 1663 847 301 45239 16145 3479
|
|
|
|
|
|
|
|
bravais-lattice index = 7
|
|
lattice parameter (alat) = 7.8000 a.u.
|
|
unit-cell volume = 335.5589 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 3
|
|
number of electrons = 48.00
|
|
number of Kohn-Sham states= 29
|
|
kinetic-energy cutoff = 50.0000 Ry
|
|
charge density cutoff = 400.0000 Ry
|
|
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
|
|
|
celldm(1)= 7.800000 celldm(2)= 0.000000 celldm(3)= 1.414214
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 0.500000 -0.500000 0.707107 )
|
|
a(2) = ( 0.500000 0.500000 0.707107 )
|
|
a(3) = ( -0.500000 -0.500000 0.707107 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 -1.000000 0.000000 )
|
|
b(2) = ( 0.000000 1.000000 0.707107 )
|
|
b(3) = ( -1.000000 0.000000 0.707107 )
|
|
|
|
|
|
PseudoPot. # 1 for Mn read from file:
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
|
MD5 check sum: 61e28eea34dae291f95a967fe31318f1
|
|
Pseudo is Ultrasoft + core correction, Zval = 15.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Using radial grid of 1187 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for Ni read from file:
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1195 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 3 for Ga read from file:
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
|
|
MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
|
|
Pseudo is Ultrasoft + core correction, Zval = 13.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1205 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Mn 15.00 54.93800 Mn( 1.00)
|
|
Ni 10.00 58.69300 Ni( 1.00)
|
|
Ga 13.00 69.72300 Ga( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Mn 0.500
|
|
Ni 0.500
|
|
Ga 0.000
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Mn 2 0.0000 0.0000 0.0000 0.0000
|
|
Ni 2 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
8 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Ni tau( 2) = ( 0.5000000 0.0000000 1.0606602 )
|
|
3 Ni tau( 3) = ( 0.0000000 -0.5000000 1.0606602 )
|
|
4 Ga tau( 4) = ( 0.0000000 0.0000000 0.7071068 )
|
|
|
|
number of k points= 48 mv smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 2) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0000000
|
|
k( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.0312500
|
|
k( 4) = ( 0.2500000 0.0000000 -0.1767767), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0156250
|
|
k( 6) = ( 1.0000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
|
|
k( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.0625000
|
|
k( 10) = ( 1.0000000 0.2500000 -0.5303301), wk = 0.0000000
|
|
k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
|
|
k( 12) = ( 0.7500000 0.2500000 -0.3535534), wk = 0.0000000
|
|
k( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
|
|
k( 14) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0312500
|
|
k( 18) = ( 1.2500000 0.0000000 -0.5303301), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k( 20) = ( 1.0000000 0.0000000 -0.3535534), wk = 0.0000000
|
|
k( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
|
|
k( 22) = ( 1.2500000 -0.7500000 -1.0606601), wk = 0.0000000
|
|
k( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k( 24) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k( 26) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
|
|
k( 27) = ( 0.0000000 -0.2500000 -0.1767767), wk = 0.0625000
|
|
k( 28) = ( 0.5000000 -0.2500000 -0.5303301), wk = 0.0000000
|
|
k( 29) = ( 0.2500000 0.0000000 0.1767767), wk = 0.0312500
|
|
k( 30) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0000000
|
|
k( 31) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0312500
|
|
k( 32) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
|
|
k( 33) = ( -0.5000000 0.0000000 -0.3535534), wk = 0.0156250
|
|
k( 34) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k( 35) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0625000
|
|
k( 36) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
|
|
k( 37) = ( 0.2500000 0.5000000 0.1767767), wk = 0.0625000
|
|
k( 38) = ( 0.7500000 0.5000000 -0.1767767), wk = 0.0000000
|
|
k( 39) = ( -0.2500000 -0.5000000 0.1767767), wk = 0.0625000
|
|
k( 40) = ( 0.2500000 -0.5000000 -0.1767767), wk = 0.0000000
|
|
k( 41) = ( -0.5000000 -0.2500000 -0.1767767), wk = 0.0625000
|
|
k( 42) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
|
|
k( 43) = ( 0.0000000 0.7500000 0.1767767), wk = 0.0625000
|
|
k( 44) = ( 0.5000000 0.7500000 -0.1767767), wk = 0.0000000
|
|
k( 45) = ( -0.7500000 0.0000000 -0.1767767), wk = 0.0312500
|
|
k( 46) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
|
|
k( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k( 48) = ( 0.5000000 0.5000000 -0.3535534), wk = 0.0000000
|
|
|
|
Dense grid: 45239 G-vectors FFT dimensions: ( 50, 50, 50)
|
|
|
|
Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36)
|
|
|
|
Estimated max dynamical RAM per process > 25.99 MB
|
|
|
|
Estimated total dynamical RAM > 207.94 MB
|
|
Generating pointlists ...
|
|
|
|
Check: negative core charge= -0.000006
|
|
|
|
The potential is recalculated from file :
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/HP/Ni2MnGa.save/charge-density
|
|
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.136 0.864 0.000 0.000 0.000
|
|
0.864 0.136 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.161 0.839 0.000
|
|
0.000 0.000 0.839 0.161 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498857
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.157 0.843 0.000 0.000 0.000
|
|
0.843 0.157 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.215 0.785 0.000
|
|
0.000 0.000 0.785 0.215 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.166 0.834 0.000 0.000 0.000
|
|
0.834 0.166 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.236 0.764 0.000
|
|
0.000 0.000 0.764 0.236 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
N of occupied +U levels = 23.222775
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are orthogonalized
|
|
Starting wfcs are 37 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-11, avg # of iterations = 15.0
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
|
|
|
|
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
|
|
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
|
|
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
|
|
13.1914 18.4395 18.7161 18.7161 18.7161
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.2500 0.0000-0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k = 1.0000 0.0000-0.7071 ( 1989 PWs) bands (ev):
|
|
|
|
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
|
|
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
|
|
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
|
|
13.1914 18.4395 18.7161 18.7161 18.7161
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 1.0000 0.2500-0.5303 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.7500 0.2500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 1.0000-0.5000-1.0607 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 1.2500 0.0000-0.5303 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 1.0000 0.0000-0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 1.2500-0.7500-1.0607 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 1.0000-0.5000-0.7071 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 0.5000 0.0000-1.0607 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k = 0.0000-0.2500-0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.5000-0.2500-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.0000 0.5000 0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k = 0.5000 0.5000 0.0000 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k =-0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k =-0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.2500 0.2500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 0.2500 0.5000 0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.7500 0.5000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k =-0.2500-0.5000 0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.2500-0.5000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k =-0.5000-0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.0000-0.2500-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.0000 0.7500 0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.5000 0.7500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k =-0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k =-0.2500 0.0000-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.5000 0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
|
|
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
|
|
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
|
|
15.7368 18.7328 18.7328 18.7328 18.7885
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.2500 0.0000-0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k = 1.0000 0.0000-0.7071 ( 1989 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
|
|
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
|
|
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
|
|
15.7368 18.7328 18.7328 18.7328 18.7885
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 1.0000 0.2500-0.5303 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.7500 0.2500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 1.0000-0.5000-1.0607 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 1.2500 0.0000-0.5303 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 1.0000 0.0000-0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 1.2500-0.7500-1.0607 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 1.0000-0.5000-0.7071 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 0.5000 0.0000-1.0607 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k = 0.0000-0.2500-0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.5000-0.2500-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.0000 0.5000 0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k = 0.5000 0.5000 0.0000 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k =-0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k =-0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.2500 0.2500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 0.2500 0.5000 0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.7500 0.5000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k =-0.2500-0.5000 0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.2500-0.5000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k =-0.5000-0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.0000-0.2500-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.0000 0.7500 0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.5000 0.7500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k =-0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k =-0.2500 0.0000-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.0000 0.5000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.5000 0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
the Fermi energy is 14.2239 ev
|
|
|
|
Writing output data file Ni2MnGa.save/
|
|
Done!
|
|
|
|
WRITING LINEAR-RESPONSE SUMMARY:
|
|
|
|
|
|
Number of symmetries in the small group of q, nsymq = 2
|
|
+ the symmetry q -> -q+G
|
|
|
|
Symmetry matrices (and vectors of fractional translations if f/=0):
|
|
|
|
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 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 2) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( -1 1 1 )
|
|
|
|
cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
This transformation sends q -> -q+G
|
|
|
|
isym = 3 identity
|
|
|
|
cryst. s( 3) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 3) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 616.4381 ( 5656 G-vectors) FFT grid: ( 50, 50, 50)
|
|
G cutoff = 308.2190 ( 2019 G-vectors) smooth grid: ( 36, 36, 36)
|
|
|
|
Number of k (and k+q if q/=0) points = 96 mv smearing, width (Ry) = 0.0100
|
|
|
|
cart. coord. (in units 2pi/alat)
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 2) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0000000
|
|
k ( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.0312500
|
|
k ( 4) = ( 0.2500000 0.0000000 -0.1767767), wk = 0.0000000
|
|
k ( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0156250
|
|
k ( 6) = ( 1.0000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k ( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
|
|
k ( 8) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0000000
|
|
k ( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.0625000
|
|
k ( 10) = ( 1.0000000 0.2500000 -0.5303301), wk = 0.0000000
|
|
k ( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
|
|
k ( 12) = ( 0.7500000 0.2500000 -0.3535534), wk = 0.0000000
|
|
k ( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
|
|
k ( 14) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
|
|
k ( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k ( 16) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k ( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0312500
|
|
k ( 18) = ( 1.2500000 0.0000000 -0.5303301), wk = 0.0000000
|
|
k ( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k ( 20) = ( 1.0000000 0.0000000 -0.3535534), wk = 0.0000000
|
|
k ( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
|
|
k ( 22) = ( 1.2500000 -0.7500000 -1.0606601), wk = 0.0000000
|
|
k ( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k ( 24) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
|
|
k ( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k ( 26) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
|
|
k ( 27) = ( 0.0000000 -0.2500000 -0.1767767), wk = 0.0625000
|
|
k ( 28) = ( 0.5000000 -0.2500000 -0.5303301), wk = 0.0000000
|
|
k ( 29) = ( 0.2500000 0.0000000 0.1767767), wk = 0.0312500
|
|
k ( 30) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0000000
|
|
k ( 31) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0312500
|
|
k ( 32) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
|
|
k ( 33) = ( -0.5000000 0.0000000 -0.3535534), wk = 0.0156250
|
|
k ( 34) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k ( 35) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0625000
|
|
k ( 36) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
|
|
k ( 37) = ( 0.2500000 0.5000000 0.1767767), wk = 0.0625000
|
|
k ( 38) = ( 0.7500000 0.5000000 -0.1767767), wk = 0.0000000
|
|
k ( 39) = ( -0.2500000 -0.5000000 0.1767767), wk = 0.0625000
|
|
k ( 40) = ( 0.2500000 -0.5000000 -0.1767767), wk = 0.0000000
|
|
k ( 41) = ( -0.5000000 -0.2500000 -0.1767767), wk = 0.0625000
|
|
k ( 42) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
|
|
k ( 43) = ( 0.0000000 0.7500000 0.1767767), wk = 0.0625000
|
|
k ( 44) = ( 0.5000000 0.7500000 -0.1767767), wk = 0.0000000
|
|
k ( 45) = ( -0.7500000 0.0000000 -0.1767767), wk = 0.0312500
|
|
k ( 46) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
|
|
k ( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k ( 48) = ( 0.5000000 0.5000000 -0.3535534), wk = 0.0000000
|
|
k ( 49) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 50) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0000000
|
|
k ( 51) = ( -0.2500000 0.0000000 0.1767767), wk = 0.0312500
|
|
k ( 52) = ( 0.2500000 0.0000000 -0.1767767), wk = 0.0000000
|
|
k ( 53) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0156250
|
|
k ( 54) = ( 1.0000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k ( 55) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
|
|
k ( 56) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0000000
|
|
k ( 57) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.0625000
|
|
k ( 58) = ( 1.0000000 0.2500000 -0.5303301), wk = 0.0000000
|
|
k ( 59) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
|
|
k ( 60) = ( 0.7500000 0.2500000 -0.3535534), wk = 0.0000000
|
|
k ( 61) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
|
|
k ( 62) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
|
|
k ( 63) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k ( 64) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0000000
|
|
k ( 65) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0312500
|
|
k ( 66) = ( 1.2500000 0.0000000 -0.5303301), wk = 0.0000000
|
|
k ( 67) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0312500
|
|
k ( 68) = ( 1.0000000 0.0000000 -0.3535534), wk = 0.0000000
|
|
k ( 69) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
|
|
k ( 70) = ( 1.2500000 -0.7500000 -1.0606601), wk = 0.0000000
|
|
k ( 71) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k ( 72) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
|
|
k ( 73) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k ( 74) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
|
|
k ( 75) = ( 0.0000000 -0.2500000 -0.1767767), wk = 0.0625000
|
|
k ( 76) = ( 0.5000000 -0.2500000 -0.5303301), wk = 0.0000000
|
|
k ( 77) = ( 0.2500000 0.0000000 0.1767767), wk = 0.0312500
|
|
k ( 78) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.0000000
|
|
k ( 79) = ( 0.0000000 0.5000000 0.3535534), wk = 0.0312500
|
|
k ( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0000000
|
|
k ( 81) = ( -0.5000000 0.0000000 -0.3535534), wk = 0.0156250
|
|
k ( 82) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k ( 83) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0625000
|
|
k ( 84) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
|
|
k ( 85) = ( 0.2500000 0.5000000 0.1767767), wk = 0.0625000
|
|
k ( 86) = ( 0.7500000 0.5000000 -0.1767767), wk = 0.0000000
|
|
k ( 87) = ( -0.2500000 -0.5000000 0.1767767), wk = 0.0625000
|
|
k ( 88) = ( 0.2500000 -0.5000000 -0.1767767), wk = 0.0000000
|
|
k ( 89) = ( -0.5000000 -0.2500000 -0.1767767), wk = 0.0625000
|
|
k ( 90) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
|
|
k ( 91) = ( 0.0000000 0.7500000 0.1767767), wk = 0.0625000
|
|
k ( 92) = ( 0.5000000 0.7500000 -0.1767767), wk = 0.0000000
|
|
k ( 93) = ( -0.7500000 0.0000000 -0.1767767), wk = 0.0312500
|
|
k ( 94) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
|
|
k ( 95) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k ( 96) = ( 0.5000000 0.5000000 -0.3535534), wk = 0.0000000
|
|
|
|
cryst. coord.
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 2) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
|
|
k ( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
|
|
k ( 4) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
|
|
k ( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
|
|
k ( 6) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
|
|
k ( 8) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000
|
|
k ( 10) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 12) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
|
|
k ( 14) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k ( 16) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500
|
|
k ( 18) = ( 0.2500000 0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 19) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 20) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
|
|
k ( 22) = ( 0.2500000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 23) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 24) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 25) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
k ( 26) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 27) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0625000
|
|
k ( 28) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0000000
|
|
k ( 29) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
|
|
k ( 30) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0000000
|
|
k ( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k ( 32) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 33) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250
|
|
k ( 34) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 35) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 36) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 37) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0625000
|
|
k ( 38) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
|
|
k ( 39) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0625000
|
|
k ( 40) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000
|
|
k ( 41) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000
|
|
k ( 42) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0000000
|
|
k ( 43) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0625000
|
|
k ( 44) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0000000
|
|
k ( 45) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500
|
|
k ( 46) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0000000
|
|
k ( 47) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 48) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 49) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 50) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0000000
|
|
k ( 51) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500
|
|
k ( 52) = ( 0.0000000 0.0000000 -0.2500000), wk = 0.0000000
|
|
k ( 53) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250
|
|
k ( 54) = ( 0.0000000 0.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 55) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
|
|
k ( 56) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 57) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000
|
|
k ( 58) = ( 0.0000000 0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 59) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 60) = ( 0.0000000 0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 61) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
|
|
k ( 62) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 63) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k ( 64) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 65) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500
|
|
k ( 66) = ( 0.2500000 0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 67) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 68) = ( 0.2500000 0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 69) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
|
|
k ( 70) = ( 0.2500000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 71) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 72) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 73) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
k ( 74) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 75) = ( 0.0000000 -0.2500000 0.0000000), wk = 0.0625000
|
|
k ( 76) = ( 0.0000000 -0.2500000 -0.5000000), wk = 0.0000000
|
|
k ( 77) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
|
|
k ( 78) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0000000
|
|
k ( 79) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0312500
|
|
k ( 80) = ( 0.0000000 0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 81) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250
|
|
k ( 82) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 83) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 84) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 85) = ( 0.0000000 0.5000000 -0.2500000), wk = 0.0625000
|
|
k ( 86) = ( 0.0000000 0.5000000 -0.7500000), wk = 0.0000000
|
|
k ( 87) = ( 0.2500000 -0.2500000 0.5000000), wk = 0.0625000
|
|
k ( 88) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0000000
|
|
k ( 89) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000
|
|
k ( 90) = ( -0.2500000 -0.5000000 -0.2500000), wk = 0.0000000
|
|
k ( 91) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0625000
|
|
k ( 92) = ( -0.2500000 0.5000000 -0.7500000), wk = 0.0000000
|
|
k ( 93) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500
|
|
k ( 94) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0000000
|
|
k ( 95) = ( -0.2500000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 96) = ( -0.2500000 0.2500000 -0.7500000), wk = 0.0000000
|
|
|
|
Atomic wfc used for the DFT+U projector are orthogonalized
|
|
|
|
Total time spent up to now is:
|
|
HP : 2m36.71s CPU 2m41.37s WALL
|
|
|
|
=--------------------------------------------=
|
|
START SOLVING THE LINEAR SYSTEM
|
|
=--------------------------------------------=
|
|
|
|
atom # 2 q point # 2 iter # 1
|
|
chi: 1 0.0276608429
|
|
chi: 2 -0.9524587247
|
|
chi: 3 -0.0425294690
|
|
Average number of iter. to solve lin. system: 55.3
|
|
Total CPU time : 179.5 s
|
|
|
|
atom # 2 q point # 2 iter # 2
|
|
chi: 1 0.4238856799 residue: 0.3962248370
|
|
chi: 2 5.3826608745 residue: 6.3351195992
|
|
chi: 3 0.6127569822 residue: 0.6552864511
|
|
Average number of iter. to solve lin. system: 26.1
|
|
Total CPU time : 189.2 s
|
|
|
|
atom # 2 q point # 2 iter # 3
|
|
chi: 1 -0.1737420122 residue: 0.5976276921
|
|
chi: 2 0.1915090913 residue: 5.1911517832
|
|
chi: 3 -0.1920929372 residue: 0.8048499194
|
|
Average number of iter. to solve lin. system: 21.0
|
|
Total CPU time : 196.9 s
|
|
|
|
atom # 2 q point # 2 iter # 4
|
|
chi: 1 0.0425493768 residue: 0.2162913890
|
|
chi: 2 -0.0763848230 residue: 0.2678939143
|
|
chi: 3 0.2381076874 residue: 0.4302006246
|
|
Average number of iter. to solve lin. system: 23.6
|
|
Total CPU time : 205.2 s
|
|
|
|
atom # 2 q point # 2 iter # 5
|
|
chi: 1 0.1285770244 residue: 0.0860276476
|
|
chi: 2 -0.1560288359 residue: 0.0796440129
|
|
chi: 3 0.0250939059 residue: 0.2130137815
|
|
Average number of iter. to solve lin. system: 21.9
|
|
Total CPU time : 212.6 s
|
|
|
|
atom # 2 q point # 2 iter # 6
|
|
chi: 1 0.0150297314 residue: 0.1135472930
|
|
chi: 2 -0.1307312397 residue: 0.0252975962
|
|
chi: 3 -0.0149341419 residue: 0.0400280478
|
|
Average number of iter. to solve lin. system: 21.8
|
|
Total CPU time : 220.2 s
|
|
|
|
atom # 2 q point # 2 iter # 7
|
|
chi: 1 0.0139485052 residue: 0.0010812263
|
|
chi: 2 -0.1127790726 residue: 0.0179521671
|
|
chi: 3 0.0012869839 residue: 0.0162211259
|
|
Average number of iter. to solve lin. system: 20.3
|
|
Total CPU time : 227.2 s
|
|
|
|
atom # 2 q point # 2 iter # 8
|
|
chi: 1 0.0127400403 residue: 0.0012084649
|
|
chi: 2 -0.1104367485 residue: 0.0023423241
|
|
chi: 3 -0.0010679435 residue: 0.0023549274
|
|
Average number of iter. to solve lin. system: 23.4
|
|
Total CPU time : 235.1 s
|
|
|
|
atom # 2 q point # 2 iter # 9
|
|
chi: 1 0.0124653337 residue: 0.0002747066
|
|
chi: 2 -0.1068474388 residue: 0.0035893097
|
|
chi: 3 -0.0000842975 residue: 0.0009836460
|
|
Average number of iter. to solve lin. system: 23.1
|
|
Total CPU time : 242.7 s
|
|
|
|
atom # 2 q point # 2 iter # 10
|
|
chi: 1 0.0131665288 residue: 0.0007011951
|
|
chi: 2 -0.1082391910 residue: 0.0013917522
|
|
chi: 3 0.0004848536 residue: 0.0005691511
|
|
Average number of iter. to solve lin. system: 26.9
|
|
Total CPU time : 251.9 s
|
|
|
|
atom # 2 q point # 2 iter # 11
|
|
chi: 1 0.0130955107 residue: 0.0000710181
|
|
chi: 2 -0.1073425827 residue: 0.0008966083
|
|
chi: 3 0.0002998147 residue: 0.0001850389
|
|
Average number of iter. to solve lin. system: 25.4
|
|
Total CPU time : 260.5 s
|
|
|
|
atom # 2 q point # 2 iter # 12
|
|
chi: 1 0.0132211497 residue: 0.0001256390
|
|
chi: 2 -0.1077810672 residue: 0.0004384845
|
|
chi: 3 0.0004533130 residue: 0.0001534983
|
|
Average number of iter. to solve lin. system: 27.2
|
|
Total CPU time : 269.6 s
|
|
|
|
atom # 2 q point # 2 iter # 13
|
|
chi: 1 0.0136458089 residue: 0.0004246592
|
|
chi: 2 -0.1076751919 residue: 0.0001058752
|
|
chi: 3 0.0005835172 residue: 0.0001302042
|
|
Average number of iter. to solve lin. system: 24.9
|
|
Total CPU time : 277.9 s
|
|
|
|
atom # 2 q point # 2 iter # 14
|
|
chi: 1 0.0132510777 residue: 0.0003947312
|
|
chi: 2 -0.1075726546 residue: 0.0001025373
|
|
chi: 3 0.0004665548 residue: 0.0001169624
|
|
Average number of iter. to solve lin. system: 25.7
|
|
Total CPU time : 286.9 s
|
|
|
|
atom # 2 q point # 2 iter # 15
|
|
chi: 1 0.0132411355 residue: 0.0000099422
|
|
chi: 2 -0.1075984158 residue: 0.0000257612
|
|
chi: 3 0.0004195918 residue: 0.0000469630
|
|
Average number of iter. to solve lin. system: 27.3
|
|
Total CPU time : 296.0 s
|
|
|
|
atom # 2 q point # 2 iter # 16
|
|
chi: 1 0.0132549369 residue: 0.0000138014
|
|
chi: 2 -0.1076091725 residue: 0.0000107567
|
|
chi: 3 0.0004573448 residue: 0.0000377530
|
|
Average number of iter. to solve lin. system: 26.6
|
|
Total CPU time : 304.9 s
|
|
|
|
atom # 2 q point # 2 iter # 17
|
|
chi: 1 0.0132473745 residue: 0.0000075624
|
|
chi: 2 -0.1076007821 residue: 0.0000083904
|
|
chi: 3 0.0004472489 residue: 0.0000100960
|
|
Average number of iter. to solve lin. system: 27.2
|
|
Total CPU time : 316.0 s
|
|
|
|
atom # 2 q point # 2 iter # 18
|
|
chi: 1 0.0132449405 residue: 0.0000024340
|
|
chi: 2 -0.1076080144 residue: 0.0000072323
|
|
chi: 3 0.0004507935 residue: 0.0000035446
|
|
Average number of iter. to solve lin. system: 25.5
|
|
Total CPU time : 326.9 s
|
|
|
|
atom # 2 q point # 2 iter # 19
|
|
chi: 1 0.0132406706 residue: 0.0000042698
|
|
chi: 2 -0.1076036261 residue: 0.0000043883
|
|
chi: 3 0.0004449322 residue: 0.0000058613
|
|
Average number of iter. to solve lin. system: 28.2
|
|
Total CPU time : 337.1 s
|
|
|
|
atom # 2 q point # 2 iter # 20
|
|
chi: 1 0.0132345138 residue: 0.0000061569
|
|
chi: 2 -0.1075982853 residue: 0.0000053408
|
|
chi: 3 0.0004415174 residue: 0.0000034148
|
|
Average number of iter. to solve lin. system: 26.9
|
|
Total CPU time : 346.3 s
|
|
|
|
atom # 2 q point # 2 iter # 21
|
|
chi: 1 0.0132364675 residue: 0.0000019537
|
|
chi: 2 -0.1075992552 residue: 0.0000009699
|
|
chi: 3 0.0004462126 residue: 0.0000046952
|
|
Average number of iter. to solve lin. system: 25.4
|
|
Total CPU time : 354.8 s
|
|
|
|
atom # 2 q point # 2 iter # 22
|
|
chi: 1 0.0132343825 residue: 0.0000020850
|
|
chi: 2 -0.1076018530 residue: 0.0000025977
|
|
chi: 3 0.0004425826 residue: 0.0000036300
|
|
Average number of iter. to solve lin. system: 26.5
|
|
Total CPU time : 363.7 s
|
|
|
|
atom # 2 q point # 2 iter # 23
|
|
chi: 1 0.0132338385 residue: 0.0000005440
|
|
chi: 2 -0.1076001384 residue: 0.0000017146
|
|
chi: 3 0.0004418801 residue: 0.0000007025
|
|
Average number of iter. to solve lin. system: 25.3
|
|
Total CPU time : 371.9 s
|
|
|
|
atom # 2 q point # 2 iter # 24
|
|
chi: 1 0.0132330236 residue: 0.0000008149
|
|
chi: 2 -0.1076005162 residue: 0.0000003778
|
|
chi: 3 0.0004420853 residue: 0.0000002051
|
|
Average number of iter. to solve lin. system: 25.7
|
|
Total CPU time : 380.6 s
|
|
|
|
atom # 2 q point # 2 iter # 25
|
|
chi: 1 0.0132331996 residue: 0.0000001761
|
|
chi: 2 -0.1076001199 residue: 0.0000003963
|
|
chi: 3 0.0004419590 residue: 0.0000001262
|
|
Average number of iter. to solve lin. system: 25.6
|
|
Total CPU time : 388.9 s
|
|
|
|
atom # 2 q point # 2 iter # 26
|
|
chi: 1 0.0132335428 residue: 0.0000003432
|
|
chi: 2 -0.1076002827 residue: 0.0000001627
|
|
chi: 3 0.0004421954 residue: 0.0000002363
|
|
Average number of iter. to solve lin. system: 26.2
|
|
Total CPU time : 397.3 s
|
|
|
|
atom # 2 q point # 2 iter # 27
|
|
chi: 1 0.0132331411 residue: 0.0000004018
|
|
chi: 2 -0.1075999413 residue: 0.0000003414
|
|
chi: 3 0.0004419681 residue: 0.0000002273
|
|
Average number of iter. to solve lin. system: 26.5
|
|
Total CPU time : 406.2 s
|
|
|
|
atom # 2 q point # 2 iter # 28
|
|
chi: 1 0.0132336151 residue: 0.0000004740
|
|
chi: 2 -0.1076001825 residue: 0.0000002413
|
|
chi: 3 0.0004423772 residue: 0.0000004091
|
|
Average number of iter. to solve lin. system: 23.7
|
|
Total CPU time : 413.8 s
|
|
|
|
atom # 2 q point # 2 iter # 29
|
|
chi: 1 0.0132334075 residue: 0.0000002076
|
|
chi: 2 -0.1076002803 residue: 0.0000000978
|
|
chi: 3 0.0004421561 residue: 0.0000002211
|
|
Average number of iter. to solve lin. system: 24.8
|
|
Total CPU time : 421.6 s
|
|
|
|
atom # 2 q point # 2 iter # 30
|
|
chi: 1 0.0132333760 residue: 0.0000000315
|
|
chi: 2 -0.1076002803 residue: 0.0000000001
|
|
chi: 3 0.0004422387 residue: 0.0000000827
|
|
Average number of iter. to solve lin. system: 27.0
|
|
Total CPU time : 430.1 s
|
|
|
|
atom # 2 q point # 2 iter # 31
|
|
chi: 1 0.0132334195 residue: 0.0000000436
|
|
chi: 2 -0.1076002059 residue: 0.0000000744
|
|
chi: 3 0.0004421525 residue: 0.0000000863
|
|
Average number of iter. to solve lin. system: 26.4
|
|
Total CPU time : 438.4 s
|
|
|
|
atom # 2 q point # 2 iter # 32
|
|
chi: 1 0.0132333828 residue: 0.0000000368
|
|
chi: 2 -0.1076002566 residue: 0.0000000507
|
|
chi: 3 0.0004421652 residue: 0.0000000127
|
|
Average number of iter. to solve lin. system: 25.8
|
|
Total CPU time : 446.5 s
|
|
|
|
atom # 2 q point # 2 iter # 33
|
|
chi: 1 0.0132332743 residue: 0.0000001084
|
|
chi: 2 -0.1076001546 residue: 0.0000001019
|
|
chi: 3 0.0004421075 residue: 0.0000000577
|
|
Average number of iter. to solve lin. system: 27.3
|
|
Total CPU time : 455.1 s
|
|
|
|
atom # 2 q point # 2 iter # 34
|
|
chi: 1 0.0132334033 residue: 0.0000001289
|
|
chi: 2 -0.1076002377 residue: 0.0000000831
|
|
chi: 3 0.0004422677 residue: 0.0000001602
|
|
Average number of iter. to solve lin. system: 24.5
|
|
Total CPU time : 463.7 s
|
|
|
|
atom # 2 q point # 2 iter # 35
|
|
chi: 1 0.0132332705 residue: 0.0000001327
|
|
chi: 2 -0.1076002017 residue: 0.0000000360
|
|
chi: 3 0.0004421077 residue: 0.0000001600
|
|
Average number of iter. to solve lin. system: 25.5
|
|
Total CPU time : 473.2 s
|
|
|
|
atom # 2 q point # 2 iter # 36
|
|
chi: 1 0.0132332877 residue: 0.0000000171
|
|
chi: 2 -0.1076001556 residue: 0.0000000461
|
|
chi: 3 0.0004421279 residue: 0.0000000202
|
|
Average number of iter. to solve lin. system: 26.9
|
|
Total CPU time : 482.8 s
|
|
|
|
atom # 2 q point # 2 iter # 37
|
|
chi: 1 0.0132332982 residue: 0.0000000105
|
|
chi: 2 -0.1076001615 residue: 0.0000000059
|
|
chi: 3 0.0004421293 residue: 0.0000000014
|
|
Average number of iter. to solve lin. system: 27.3
|
|
Total CPU time : 492.6 s
|
|
|
|
atom # 2 q point # 2 iter # 38
|
|
chi: 1 0.0132332905 residue: 0.0000000077
|
|
chi: 2 -0.1076001474 residue: 0.0000000141
|
|
chi: 3 0.0004421352 residue: 0.0000000060
|
|
Average number of iter. to solve lin. system: 26.0
|
|
Total CPU time : 502.2 s
|
|
|
|
atom # 2 q point # 2 iter # 39
|
|
chi: 1 0.0132333016 residue: 0.0000000111
|
|
chi: 2 -0.1076001562 residue: 0.0000000088
|
|
chi: 3 0.0004421384 residue: 0.0000000032
|
|
Average number of iter. to solve lin. system: 25.9
|
|
Total CPU time : 511.5 s
|
|
|
|
atom # 2 q point # 2 iter # 40
|
|
chi: 1 0.0132333000 residue: 0.0000000017
|
|
chi: 2 -0.1076001677 residue: 0.0000000115
|
|
chi: 3 0.0004421686 residue: 0.0000000302
|
|
Average number of iter. to solve lin. system: 27.1
|
|
Total CPU time : 521.3 s
|
|
|
|
atom # 2 q point # 2 iter # 41
|
|
chi: 1 0.0132332972 residue: 0.0000000028
|
|
chi: 2 -0.1076001495 residue: 0.0000000182
|
|
chi: 3 0.0004421281 residue: 0.0000000405
|
|
Average number of iter. to solve lin. system: 25.7
|
|
Total CPU time : 530.6 s
|
|
|
|
atom # 2 q point # 2 iter # 42
|
|
chi: 1 0.0132332841 residue: 0.0000000131
|
|
chi: 2 -0.1076001513 residue: 0.0000000019
|
|
chi: 3 0.0004421263 residue: 0.0000000018
|
|
Average number of iter. to solve lin. system: 26.6
|
|
Total CPU time : 540.2 s
|
|
|
|
atom # 2 q point # 2 iter # 43
|
|
chi: 1 0.0132332898 residue: 0.0000000058
|
|
chi: 2 -0.1076001484 residue: 0.0000000029
|
|
chi: 3 0.0004421327 residue: 0.0000000064
|
|
Average number of iter. to solve lin. system: 25.5
|
|
Total CPU time : 549.9 s
|
|
|
|
=--------------------------------------------=
|
|
CONVERGENCE HAS BEEN REACHED
|
|
=--------------------------------------------=
|
|
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Calculation for q # 3 = ( 0.5000000 -0.5000000 -0.7071068 )
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Performing NSCF calculation at all points k and k+q...
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 207 105 40 5652 2016 492
|
|
Max 208 106 43 5656 2019 494
|
|
Sum 1663 847 337 45239 16145 3943
|
|
|
|
|
|
|
|
bravais-lattice index = 7
|
|
lattice parameter (alat) = 7.8000 a.u.
|
|
unit-cell volume = 335.5589 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 3
|
|
number of electrons = 48.00
|
|
number of Kohn-Sham states= 29
|
|
kinetic-energy cutoff = 50.0000 Ry
|
|
charge density cutoff = 400.0000 Ry
|
|
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
|
|
|
celldm(1)= 7.800000 celldm(2)= 0.000000 celldm(3)= 1.414214
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 0.500000 -0.500000 0.707107 )
|
|
a(2) = ( 0.500000 0.500000 0.707107 )
|
|
a(3) = ( -0.500000 -0.500000 0.707107 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 -1.000000 0.000000 )
|
|
b(2) = ( 0.000000 1.000000 0.707107 )
|
|
b(3) = ( -1.000000 0.000000 0.707107 )
|
|
|
|
|
|
PseudoPot. # 1 for Mn read from file:
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
|
MD5 check sum: 61e28eea34dae291f95a967fe31318f1
|
|
Pseudo is Ultrasoft + core correction, Zval = 15.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Using radial grid of 1187 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for Ni read from file:
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1195 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 3 for Ga read from file:
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
|
|
MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
|
|
Pseudo is Ultrasoft + core correction, Zval = 13.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1205 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Mn 15.00 54.93800 Mn( 1.00)
|
|
Ni 10.00 58.69300 Ni( 1.00)
|
|
Ga 13.00 69.72300 Ga( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Mn 0.500
|
|
Ni 0.500
|
|
Ga 0.000
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Mn 2 0.0000 0.0000 0.0000 0.0000
|
|
Ni 2 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
8 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Ni tau( 2) = ( 0.5000000 0.0000000 1.0606602 )
|
|
3 Ni tau( 3) = ( 0.0000000 -0.5000000 1.0606602 )
|
|
4 Ga tau( 4) = ( 0.0000000 0.0000000 0.7071068 )
|
|
|
|
number of k points= 36 mv smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 2) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0000000
|
|
k( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
|
|
k( 4) = ( 0.2500000 -0.5000000 -0.5303301), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
|
|
k( 6) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
|
|
k( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
|
|
k( 8) = ( 0.2500000 -0.2500000 -0.3535534), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.1250000
|
|
k( 10) = ( 1.0000000 -0.2500000 -0.8838835), wk = 0.0000000
|
|
k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
|
|
k( 12) = ( 0.7500000 -0.2500000 -0.7071068), wk = 0.0000000
|
|
k( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0156250
|
|
k( 14) = ( 1.0000000 -1.0000000 -1.4142135), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k( 16) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0000000
|
|
k( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
|
|
k( 18) = ( 1.2500000 -0.5000000 -0.8838835), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k( 20) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
|
|
k( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0312500
|
|
k( 22) = ( 1.2500000 -1.2500000 -1.4142135), wk = 0.0000000
|
|
k( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k( 24) = ( 1.0000000 -1.0000000 -1.0606601), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k( 26) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
|
|
k( 27) = ( -0.2500000 -0.2500000 0.3535534), wk = 0.0625000
|
|
k( 28) = ( 0.2500000 -0.7500000 -0.3535534), wk = 0.0000000
|
|
k( 29) = ( 0.5000000 -0.2500000 -0.1767767), wk = 0.1250000
|
|
k( 30) = ( 1.0000000 -0.7500000 -0.8838835), wk = 0.0000000
|
|
k( 31) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500
|
|
k( 32) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0000000
|
|
k( 33) = ( 0.5000000 0.5000000 -0.7071068), wk = 0.0156250
|
|
k( 34) = ( 1.0000000 0.0000000 -1.4142135), wk = 0.0000000
|
|
k( 35) = ( 0.7500000 0.7500000 -0.7071068), wk = 0.0312500
|
|
k( 36) = ( 1.2500000 0.2500000 -1.4142135), wk = 0.0000000
|
|
|
|
Dense grid: 45239 G-vectors FFT dimensions: ( 50, 50, 50)
|
|
|
|
Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36)
|
|
|
|
Estimated max dynamical RAM per process > 26.08 MB
|
|
|
|
Estimated total dynamical RAM > 208.67 MB
|
|
Generating pointlists ...
|
|
|
|
Check: negative core charge= -0.000006
|
|
|
|
The potential is recalculated from file :
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/HP/Ni2MnGa.save/charge-density
|
|
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.136 0.864 0.000 0.000 0.000
|
|
0.864 0.136 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.161 0.839 0.000
|
|
0.000 0.000 0.839 0.161 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498857
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.157 0.843 0.000 0.000 0.000
|
|
0.843 0.157 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.215 0.785 0.000
|
|
0.000 0.000 0.785 0.215 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.166 0.834 0.000 0.000 0.000
|
|
0.834 0.166 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.236 0.764 0.000
|
|
0.000 0.000 0.764 0.236 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
N of occupied +U levels = 23.222775
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are orthogonalized
|
|
Starting wfcs are 37 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-11, avg # of iterations = 14.1
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
|
|
|
|
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
|
|
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
|
|
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
|
|
13.1914 18.4395 18.7161 18.7161 18.7161
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.2500-0.5000-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k = 1.0000-0.5000-1.0607 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.2500-0.2500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 1.0000-0.2500-0.8839 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.7500-0.2500-0.7071 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 1.0000-1.0000-1.4142 ( 1989 PWs) bands (ev):
|
|
|
|
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
|
|
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
|
|
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
|
|
13.1914 18.4395 18.7161 18.7161 18.7161
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 1.2500-0.5000-0.8839 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 1.0000-0.5000-0.7071 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 1.2500-1.2500-1.4142 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 1.0000-1.0000-1.0607 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 0.5000-0.5000-1.4142 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k =-0.2500-0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.2500-0.7500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.5000-0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 1.0000-0.7500-0.8839 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.2500-0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 0.5000 0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 1.0000 0.0000-1.4142 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 0.7500 0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 1.2500 0.2500-1.4142 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
|
|
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
|
|
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
|
|
15.7368 18.7328 18.7328 18.7328 18.7885
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.2500-0.5000-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k = 1.0000-0.5000-1.0607 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.2500-0.2500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 1.0000-0.2500-0.8839 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.7500-0.2500-0.7071 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 1.0000-1.0000-1.4142 ( 1989 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
|
|
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
|
|
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
|
|
15.7368 18.7328 18.7328 18.7328 18.7885
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 1.2500-0.5000-0.8839 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 1.0000-0.5000-0.7071 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 1.2500-1.2500-1.4142 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 1.0000-1.0000-1.0607 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 0.5000-0.5000-1.4142 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k =-0.2500-0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.2500-0.7500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.5000-0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 1.0000-0.7500-0.8839 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.2500-0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 0.5000 0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 1.0000 0.0000-1.4142 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 0.7500 0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 1.2500 0.2500-1.4142 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
the Fermi energy is 14.2239 ev
|
|
|
|
Writing output data file Ni2MnGa.save/
|
|
Done!
|
|
|
|
WRITING LINEAR-RESPONSE SUMMARY:
|
|
|
|
|
|
Number of symmetries in the small group of q, nsymq = 4
|
|
+ the symmetry q -> -q+G
|
|
|
|
Symmetry matrices (and vectors of fractional translations if f/=0):
|
|
|
|
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 [1,1,0]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( 0 0 -1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s( 3) = ( 1 -1 -1 )
|
|
( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 4 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 4) = ( -1 1 1 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
This transformation sends q -> -q+G
|
|
|
|
isym = 5 identity
|
|
|
|
cryst. s( 5) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 616.4381 ( 5656 G-vectors) FFT grid: ( 50, 50, 50)
|
|
G cutoff = 308.2190 ( 2019 G-vectors) smooth grid: ( 36, 36, 36)
|
|
|
|
Number of k (and k+q if q/=0) points = 72 mv smearing, width (Ry) = 0.0100
|
|
|
|
cart. coord. (in units 2pi/alat)
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 2) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0000000
|
|
k ( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
|
|
k ( 4) = ( 0.2500000 -0.5000000 -0.5303301), wk = 0.0000000
|
|
k ( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
|
|
k ( 6) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
|
|
k ( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
|
|
k ( 8) = ( 0.2500000 -0.2500000 -0.3535534), wk = 0.0000000
|
|
k ( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.1250000
|
|
k ( 10) = ( 1.0000000 -0.2500000 -0.8838835), wk = 0.0000000
|
|
k ( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
|
|
k ( 12) = ( 0.7500000 -0.2500000 -0.7071068), wk = 0.0000000
|
|
k ( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0156250
|
|
k ( 14) = ( 1.0000000 -1.0000000 -1.4142135), wk = 0.0000000
|
|
k ( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k ( 16) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0000000
|
|
k ( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
|
|
k ( 18) = ( 1.2500000 -0.5000000 -0.8838835), wk = 0.0000000
|
|
k ( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k ( 20) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
|
|
k ( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0312500
|
|
k ( 22) = ( 1.2500000 -1.2500000 -1.4142135), wk = 0.0000000
|
|
k ( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k ( 24) = ( 1.0000000 -1.0000000 -1.0606601), wk = 0.0000000
|
|
k ( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k ( 26) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
|
|
k ( 27) = ( -0.2500000 -0.2500000 0.3535534), wk = 0.0625000
|
|
k ( 28) = ( 0.2500000 -0.7500000 -0.3535534), wk = 0.0000000
|
|
k ( 29) = ( 0.5000000 -0.2500000 -0.1767767), wk = 0.1250000
|
|
k ( 30) = ( 1.0000000 -0.7500000 -0.8838835), wk = 0.0000000
|
|
k ( 31) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500
|
|
k ( 32) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0000000
|
|
k ( 33) = ( 0.5000000 0.5000000 -0.7071068), wk = 0.0156250
|
|
k ( 34) = ( 1.0000000 0.0000000 -1.4142135), wk = 0.0000000
|
|
k ( 35) = ( 0.7500000 0.7500000 -0.7071068), wk = 0.0312500
|
|
k ( 36) = ( 1.2500000 0.2500000 -1.4142135), wk = 0.0000000
|
|
k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 38) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0000000
|
|
k ( 39) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
|
|
k ( 40) = ( 0.2500000 -0.5000000 -0.5303301), wk = 0.0000000
|
|
k ( 41) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
|
|
k ( 42) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
|
|
k ( 43) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
|
|
k ( 44) = ( 0.2500000 -0.2500000 -0.3535534), wk = 0.0000000
|
|
k ( 45) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.1250000
|
|
k ( 46) = ( 1.0000000 -0.2500000 -0.8838835), wk = 0.0000000
|
|
k ( 47) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
|
|
k ( 48) = ( 0.7500000 -0.2500000 -0.7071068), wk = 0.0000000
|
|
k ( 49) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0156250
|
|
k ( 50) = ( 1.0000000 -1.0000000 -1.4142135), wk = 0.0000000
|
|
k ( 51) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k ( 52) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0000000
|
|
k ( 53) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
|
|
k ( 54) = ( 1.2500000 -0.5000000 -0.8838835), wk = 0.0000000
|
|
k ( 55) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k ( 56) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
|
|
k ( 57) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0312500
|
|
k ( 58) = ( 1.2500000 -1.2500000 -1.4142135), wk = 0.0000000
|
|
k ( 59) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k ( 60) = ( 1.0000000 -1.0000000 -1.0606601), wk = 0.0000000
|
|
k ( 61) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k ( 62) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
|
|
k ( 63) = ( -0.2500000 -0.2500000 0.3535534), wk = 0.0625000
|
|
k ( 64) = ( 0.2500000 -0.7500000 -0.3535534), wk = 0.0000000
|
|
k ( 65) = ( 0.5000000 -0.2500000 -0.1767767), wk = 0.1250000
|
|
k ( 66) = ( 1.0000000 -0.7500000 -0.8838835), wk = 0.0000000
|
|
k ( 67) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500
|
|
k ( 68) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0000000
|
|
k ( 69) = ( 0.5000000 0.5000000 -0.7071068), wk = 0.0156250
|
|
k ( 70) = ( 1.0000000 0.0000000 -1.4142135), wk = 0.0000000
|
|
k ( 71) = ( 0.7500000 0.7500000 -0.7071068), wk = 0.0312500
|
|
k ( 72) = ( 1.2500000 0.2500000 -1.4142135), wk = 0.0000000
|
|
|
|
cryst. coord.
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 2) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
|
|
k ( 4) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000
|
|
k ( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
|
|
k ( 6) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
|
|
k ( 8) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
|
|
k ( 10) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 12) = ( 0.0000000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
k ( 14) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k ( 16) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
|
|
k ( 18) = ( 0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 19) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 20) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500
|
|
k ( 22) = ( 0.2500000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 23) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 24) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
|
|
k ( 25) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
k ( 26) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 27) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0625000
|
|
k ( 28) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0000000
|
|
k ( 29) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.1250000
|
|
k ( 30) = ( 0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
|
|
k ( 31) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
|
|
k ( 32) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 33) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0156250
|
|
k ( 34) = ( -0.5000000 -0.5000000 -1.5000000), wk = 0.0000000
|
|
k ( 35) = ( -0.5000000 0.2500000 -1.2500000), wk = 0.0312500
|
|
k ( 36) = ( -0.5000000 -0.2500000 -1.7500000), wk = 0.0000000
|
|
k ( 37) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 38) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 39) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
|
|
k ( 40) = ( 0.0000000 -0.5000000 -0.2500000), wk = 0.0000000
|
|
k ( 41) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
|
|
k ( 42) = ( 0.0000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 43) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000
|
|
k ( 44) = ( 0.0000000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 45) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.1250000
|
|
k ( 46) = ( 0.0000000 -0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 47) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 48) = ( 0.0000000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 49) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
k ( 50) = ( 0.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 51) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k ( 52) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 53) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
|
|
k ( 54) = ( 0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 55) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 56) = ( 0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 57) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500
|
|
k ( 58) = ( 0.2500000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 59) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 60) = ( 0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
|
|
k ( 61) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
k ( 62) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 63) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0625000
|
|
k ( 64) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0000000
|
|
k ( 65) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.1250000
|
|
k ( 66) = ( 0.2500000 -0.5000000 -0.7500000), wk = 0.0000000
|
|
k ( 67) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500
|
|
k ( 68) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 69) = ( -0.5000000 0.0000000 -1.0000000), wk = 0.0156250
|
|
k ( 70) = ( -0.5000000 -0.5000000 -1.5000000), wk = 0.0000000
|
|
k ( 71) = ( -0.5000000 0.2500000 -1.2500000), wk = 0.0312500
|
|
k ( 72) = ( -0.5000000 -0.2500000 -1.7500000), wk = 0.0000000
|
|
|
|
Atomic wfc used for the DFT+U projector are orthogonalized
|
|
|
|
Total time spent up to now is:
|
|
HP : 9m 7.94s CPU 9m21.15s WALL
|
|
|
|
=--------------------------------------------=
|
|
START SOLVING THE LINEAR SYSTEM
|
|
=--------------------------------------------=
|
|
|
|
atom # 2 q point # 3 iter # 1
|
|
chi: 1 0.0000000000
|
|
chi: 2 -0.9020312994
|
|
chi: 3 0.0066963497
|
|
Average number of iter. to solve lin. system: 50.6
|
|
Total CPU time : 574.6 s
|
|
|
|
atom # 2 q point # 3 iter # 2
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 4.6266298620 residue: 5.5286611613
|
|
chi: 3 -0.5523547645 residue: 0.5590511142
|
|
Average number of iter. to solve lin. system: 23.0
|
|
Total CPU time : 581.7 s
|
|
|
|
atom # 2 q point # 3 iter # 3
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 0.0864516698 residue: 4.5401781922
|
|
chi: 3 0.3825070050 residue: 0.9348617695
|
|
Average number of iter. to solve lin. system: 19.1
|
|
Total CPU time : 587.8 s
|
|
|
|
atom # 2 q point # 3 iter # 4
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1078570265 residue: 0.1943086963
|
|
chi: 3 -0.1038330255 residue: 0.4863400305
|
|
Average number of iter. to solve lin. system: 20.4
|
|
Total CPU time : 593.9 s
|
|
|
|
atom # 2 q point # 3 iter # 5
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1100808964 residue: 0.0022238699
|
|
chi: 3 -0.0084430726 residue: 0.0953899529
|
|
Average number of iter. to solve lin. system: 19.6
|
|
Total CPU time : 600.1 s
|
|
|
|
atom # 2 q point # 3 iter # 6
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1084309858 residue: 0.0016499106
|
|
chi: 3 -0.0022506435 residue: 0.0061924291
|
|
Average number of iter. to solve lin. system: 21.7
|
|
Total CPU time : 606.8 s
|
|
|
|
atom # 2 q point # 3 iter # 7
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1042543501 residue: 0.0041766357
|
|
chi: 3 -0.0025968521 residue: 0.0003462085
|
|
Average number of iter. to solve lin. system: 20.7
|
|
Total CPU time : 613.2 s
|
|
|
|
atom # 2 q point # 3 iter # 8
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1046447322 residue: 0.0003903822
|
|
chi: 3 -0.0034003324 residue: 0.0008034804
|
|
Average number of iter. to solve lin. system: 23.0
|
|
Total CPU time : 620.2 s
|
|
|
|
atom # 2 q point # 3 iter # 9
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1048543948 residue: 0.0002096625
|
|
chi: 3 -0.0038247853 residue: 0.0004244528
|
|
Average number of iter. to solve lin. system: 24.1
|
|
Total CPU time : 627.1 s
|
|
|
|
atom # 2 q point # 3 iter # 10
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045766932 residue: 0.0002777016
|
|
chi: 3 -0.0034748332 residue: 0.0003499521
|
|
Average number of iter. to solve lin. system: 23.1
|
|
Total CPU time : 633.9 s
|
|
|
|
atom # 2 q point # 3 iter # 11
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045130965 residue: 0.0000635967
|
|
chi: 3 -0.0034348651 residue: 0.0000399681
|
|
Average number of iter. to solve lin. system: 23.3
|
|
Total CPU time : 640.9 s
|
|
|
|
atom # 2 q point # 3 iter # 12
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045267552 residue: 0.0000136587
|
|
chi: 3 -0.0034710268 residue: 0.0000361617
|
|
Average number of iter. to solve lin. system: 25.0
|
|
Total CPU time : 648.5 s
|
|
|
|
atom # 2 q point # 3 iter # 13
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045094414 residue: 0.0000173138
|
|
chi: 3 -0.0034638995 residue: 0.0000071273
|
|
Average number of iter. to solve lin. system: 24.2
|
|
Total CPU time : 655.7 s
|
|
|
|
atom # 2 q point # 3 iter # 14
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045183186 residue: 0.0000088772
|
|
chi: 3 -0.0034568067 residue: 0.0000070929
|
|
Average number of iter. to solve lin. system: 23.6
|
|
Total CPU time : 662.5 s
|
|
|
|
atom # 2 q point # 3 iter # 15
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045142900 residue: 0.0000040286
|
|
chi: 3 -0.0034671596 residue: 0.0000103529
|
|
Average number of iter. to solve lin. system: 25.4
|
|
Total CPU time : 669.6 s
|
|
|
|
atom # 2 q point # 3 iter # 16
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045136893 residue: 0.0000006007
|
|
chi: 3 -0.0034652498 residue: 0.0000019098
|
|
Average number of iter. to solve lin. system: 21.1
|
|
Total CPU time : 676.0 s
|
|
|
|
atom # 2 q point # 3 iter # 17
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045149082 residue: 0.0000012189
|
|
chi: 3 -0.0034624088 residue: 0.0000028410
|
|
Average number of iter. to solve lin. system: 24.4
|
|
Total CPU time : 683.2 s
|
|
|
|
atom # 2 q point # 3 iter # 18
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045143174 residue: 0.0000005908
|
|
chi: 3 -0.0034621718 residue: 0.0000002370
|
|
Average number of iter. to solve lin. system: 22.5
|
|
Total CPU time : 689.7 s
|
|
|
|
atom # 2 q point # 3 iter # 19
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045143689 residue: 0.0000000515
|
|
chi: 3 -0.0034625705 residue: 0.0000003987
|
|
Average number of iter. to solve lin. system: 24.2
|
|
Total CPU time : 696.6 s
|
|
|
|
atom # 2 q point # 3 iter # 20
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045143130 residue: 0.0000000559
|
|
chi: 3 -0.0034625072 residue: 0.0000000634
|
|
Average number of iter. to solve lin. system: 23.5
|
|
Total CPU time : 704.0 s
|
|
|
|
atom # 2 q point # 3 iter # 21
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045143810 residue: 0.0000000680
|
|
chi: 3 -0.0034627029 residue: 0.0000001957
|
|
Average number of iter. to solve lin. system: 24.9
|
|
Total CPU time : 711.6 s
|
|
|
|
atom # 2 q point # 3 iter # 22
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045144312 residue: 0.0000000502
|
|
chi: 3 -0.0034626589 residue: 0.0000000441
|
|
Average number of iter. to solve lin. system: 22.9
|
|
Total CPU time : 718.4 s
|
|
|
|
atom # 2 q point # 3 iter # 23
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045142652 residue: 0.0000001660
|
|
chi: 3 -0.0034626836 residue: 0.0000000247
|
|
Average number of iter. to solve lin. system: 25.2
|
|
Total CPU time : 725.8 s
|
|
|
|
atom # 2 q point # 3 iter # 24
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045144085 residue: 0.0000001433
|
|
chi: 3 -0.0034627087 residue: 0.0000000251
|
|
Average number of iter. to solve lin. system: 23.8
|
|
Total CPU time : 733.8 s
|
|
|
|
atom # 2 q point # 3 iter # 25
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045144011 residue: 0.0000000074
|
|
chi: 3 -0.0034627025 residue: 0.0000000062
|
|
Average number of iter. to solve lin. system: 24.8
|
|
Total CPU time : 741.3 s
|
|
|
|
=--------------------------------------------=
|
|
CONVERGENCE HAS BEEN REACHED
|
|
=--------------------------------------------=
|
|
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Calculation for q # 4 = ( 0.0000000 0.0000000 -0.7071068 )
|
|
|
|
=-------------------------------------------------------------=
|
|
|
|
Performing NSCF calculation at all points k and k+q...
|
|
|
|
Parallelization info
|
|
--------------------
|
|
sticks: dense smooth PW G-vecs: dense smooth PW
|
|
Min 207 105 37 5652 2016 433
|
|
Max 208 106 38 5656 2019 436
|
|
Sum 1663 847 301 45239 16145 3479
|
|
|
|
|
|
|
|
bravais-lattice index = 7
|
|
lattice parameter (alat) = 7.8000 a.u.
|
|
unit-cell volume = 335.5589 (a.u.)^3
|
|
number of atoms/cell = 4
|
|
number of atomic types = 3
|
|
number of electrons = 48.00
|
|
number of Kohn-Sham states= 29
|
|
kinetic-energy cutoff = 50.0000 Ry
|
|
charge density cutoff = 400.0000 Ry
|
|
Exchange-correlation = PBESOL ( 1 4 10 8 0 0)
|
|
|
|
celldm(1)= 7.800000 celldm(2)= 0.000000 celldm(3)= 1.414214
|
|
celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
|
|
|
|
crystal axes: (cart. coord. in units of alat)
|
|
a(1) = ( 0.500000 -0.500000 0.707107 )
|
|
a(2) = ( 0.500000 0.500000 0.707107 )
|
|
a(3) = ( -0.500000 -0.500000 0.707107 )
|
|
|
|
reciprocal axes: (cart. coord. in units 2 pi/alat)
|
|
b(1) = ( 1.000000 -1.000000 0.000000 )
|
|
b(2) = ( 0.000000 1.000000 0.707107 )
|
|
b(3) = ( -1.000000 0.000000 0.707107 )
|
|
|
|
|
|
PseudoPot. # 1 for Mn read from file:
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Mn.pbesol-spn-rrkjus_psl.0.3.1.UPF
|
|
MD5 check sum: 61e28eea34dae291f95a967fe31318f1
|
|
Pseudo is Ultrasoft + core correction, Zval = 15.0
|
|
Generated using "atomic" code by A. Dal Corso v.6.3
|
|
Using radial grid of 1187 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 2 for Ni read from file:
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ni.pbesol-n-rrkjus_psl.0.1.UPF
|
|
MD5 check sum: 8a65ecc087b22b902f7e15bb4f925df7
|
|
Pseudo is Ultrasoft + core correction, Zval = 10.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1195 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
PseudoPot. # 3 for Ga read from file:
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/pseudo/Ga.pbesol-dn-rrkjus_psl.0.2.UPF
|
|
MD5 check sum: 5c203afbed14d3ebde053c3a7130a9e7
|
|
Pseudo is Ultrasoft + core correction, Zval = 13.0
|
|
Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415
|
|
Using radial grid of 1205 points, 6 beta functions with:
|
|
l(1) = 0
|
|
l(2) = 0
|
|
l(3) = 1
|
|
l(4) = 1
|
|
l(5) = 2
|
|
l(6) = 2
|
|
Q(r) pseudized with 0 coefficients
|
|
|
|
|
|
atomic species valence mass pseudopotential
|
|
Mn 15.00 54.93800 Mn( 1.00)
|
|
Ni 10.00 58.69300 Ni( 1.00)
|
|
Ga 13.00 69.72300 Ga( 1.00)
|
|
|
|
Starting magnetic structure
|
|
atomic species magnetization
|
|
Mn 0.500
|
|
Ni 0.500
|
|
Ga 0.000
|
|
|
|
|
|
Simplified LDA+U calculation (l_max = 2) with parameters (eV):
|
|
atomic species L U alpha J0 beta
|
|
Mn 2 0.0000 0.0000 0.0000 0.0000
|
|
Ni 2 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
8 Sym. Ops. (no inversion) found
|
|
|
|
|
|
|
|
Cartesian axes
|
|
|
|
site n. atom positions (alat units)
|
|
1 Mn tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
|
|
2 Ni tau( 2) = ( 0.5000000 0.0000000 1.0606602 )
|
|
3 Ni tau( 3) = ( 0.0000000 -0.5000000 1.0606602 )
|
|
4 Ga tau( 4) = ( 0.0000000 0.0000000 0.7071068 )
|
|
|
|
number of k points= 26 mv smearing, width (Ry)= 0.0100
|
|
cart. coord. in units 2pi/alat
|
|
k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k( 2) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
|
|
k( 4) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
|
|
k( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
|
|
k( 6) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
|
|
k( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
|
|
k( 8) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0000000
|
|
k( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
|
|
k( 10) = ( 0.5000000 0.2500000 -0.8838835), wk = 0.0000000
|
|
k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
|
|
k( 12) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
|
|
k( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
|
|
k( 14) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
|
|
k( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k( 16) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0000000
|
|
k( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
|
|
k( 18) = ( 0.7500000 0.0000000 -0.8838835), wk = 0.0000000
|
|
k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k( 20) = ( 0.5000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
|
|
k( 22) = ( 0.7500000 -0.7500000 -1.4142135), wk = 0.0000000
|
|
k( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k( 24) = ( 0.5000000 -0.5000000 -1.0606601), wk = 0.0000000
|
|
k( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k( 26) = ( 0.0000000 0.0000000 -1.4142135), wk = 0.0000000
|
|
|
|
Dense grid: 45239 G-vectors FFT dimensions: ( 50, 50, 50)
|
|
|
|
Smooth grid: 16145 G-vectors FFT dimensions: ( 36, 36, 36)
|
|
|
|
Estimated max dynamical RAM per process > 26.01 MB
|
|
|
|
Estimated total dynamical RAM > 208.11 MB
|
|
Generating pointlists ...
|
|
|
|
Check: negative core charge= -0.000006
|
|
|
|
The potential is recalculated from file :
|
|
/scratch/timrov/WORK_DFPT_plus_U/A_PORTING_2018/A_Gitlab/A_my_Gitlab_08.11.2018/q-e/tempdir/HP/Ni2MnGa.save/charge-density
|
|
|
|
Number of +U iterations with fixed ns = 0
|
|
Starting occupations:
|
|
--- enter write_ns ---
|
|
LDA+U parameters:
|
|
U( 1) = 0.00000001
|
|
alpha( 1) = 0.00000000
|
|
U( 2) = 0.00000001
|
|
alpha( 2) = 0.00000000
|
|
atom 1 Tr[ns(na)] (up, down, total) = 4.54669 1.04783 5.59452
|
|
spin 1
|
|
eigenvalues:
|
|
0.887 0.887 0.887 0.943 0.943
|
|
eigenvectors:
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.136 0.864 0.000 0.000 0.000
|
|
0.864 0.136 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 1.000 0.000
|
|
occupations:
|
|
0.943 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.887 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.887 0.000 0.000
|
|
0.000 0.000 0.000 0.887 -0.000
|
|
0.000 0.000 0.000 -0.000 0.943
|
|
spin 2
|
|
eigenvalues:
|
|
0.122 0.122 0.268 0.268 0.268
|
|
eigenvectors:
|
|
1.000 0.000 0.000 0.000 0.000
|
|
0.000 0.000 0.161 0.839 0.000
|
|
0.000 0.000 0.839 0.161 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
0.000 1.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.122 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.268 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.268 0.000 0.000
|
|
0.000 0.000 0.000 0.268 -0.000
|
|
0.000 0.000 0.000 -0.000 0.122
|
|
atomic mag. moment = 3.498857
|
|
atom 2 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.157 0.843 0.000 0.000 0.000
|
|
0.843 0.157 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.215 0.785 0.000
|
|
0.000 0.000 0.785 0.215 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
atom 3 Tr[ns(na)] (up, down, total) = 4.53249 4.28164 8.81413
|
|
spin 1
|
|
eigenvalues:
|
|
0.896 0.896 0.896 0.922 0.922
|
|
eigenvectors:
|
|
0.000 0.000 0.000 1.000 0.000
|
|
0.166 0.834 0.000 0.000 0.000
|
|
0.834 0.166 0.000 0.000 0.000
|
|
0.000 0.000 1.000 0.000 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
occupations:
|
|
0.922 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.896 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.896 0.000 0.000
|
|
0.000 0.000 0.000 0.896 -0.000
|
|
0.000 0.000 0.000 -0.000 0.922
|
|
spin 2
|
|
eigenvalues:
|
|
0.836 0.836 0.870 0.870 0.870
|
|
eigenvectors:
|
|
0.000 1.000 0.000 0.000 0.000
|
|
0.000 0.000 0.236 0.764 0.000
|
|
0.000 0.000 0.764 0.236 0.000
|
|
0.000 0.000 0.000 0.000 1.000
|
|
1.000 0.000 0.000 0.000 0.000
|
|
occupations:
|
|
0.836 -0.000 -0.000 0.000 0.000
|
|
-0.000 0.870 -0.000 0.000 0.000
|
|
-0.000 -0.000 0.870 0.000 0.000
|
|
0.000 0.000 0.000 0.870 -0.000
|
|
0.000 0.000 0.000 -0.000 0.836
|
|
atomic mag. moment = 0.250851
|
|
N of occupied +U levels = 23.222775
|
|
--- exit write_ns ---
|
|
Atomic wfc used for LDA+U Projector are orthogonalized
|
|
Starting wfcs are 37 atomic wfcs
|
|
|
|
Band Structure Calculation
|
|
Davidson diagonalization with overlap
|
|
|
|
ethr = 1.00E-11, avg # of iterations = 14.2
|
|
|
|
total cpu time spent up to now is -1.0 secs
|
|
|
|
End of band structure calculation
|
|
|
|
------ SPIN UP ------------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
|
|
|
|
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
|
|
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
|
|
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
|
|
13.1914 18.4395 18.7161 18.7161 18.7161
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k =-0.2500 0.0000-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k = 0.5000 0.0000-1.0607 ( 2006 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3627 -35.3612 -35.3612 -0.4454 -0.4321 -0.4321 -0.3975
|
|
-0.3975 6.2859 7.6813 10.2006 10.2006 11.0165 11.0165 11.0466
|
|
11.7998 11.7998 12.3010 12.3010 12.3717 13.0024 13.0024 13.2115
|
|
13.2115 13.5779 17.8481 18.0339 18.0339
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k =-0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.5000 0.2500-0.8839 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.2500 0.2500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 0.5000-0.5000-1.4142 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.0000 0.0000-0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3625 -35.3617 -35.3614 -0.4509 -0.4274 -0.4224 -0.4137
|
|
-0.3949 6.3418 8.5535 9.7187 10.6993 10.7593 11.0385 11.2864
|
|
11.5980 11.9389 12.1378 12.2351 12.6272 12.7708 12.9791 13.1825
|
|
13.2547 13.6648 14.5615 15.1039 17.9079
|
|
|
|
k = 0.7500 0.0000-0.8839 ( 1997 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3611 -35.3611 -0.4435 -0.4361 -0.4361 -0.4064
|
|
-0.4064 4.5416 9.8548 10.2317 10.2317 10.9798 11.0299 11.0299
|
|
11.3464 11.3464 12.5068 12.6559 12.6559 13.0250 13.0250 13.2718
|
|
13.2718 15.2622 18.0310 18.0310 18.1552
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.5000 0.0000-0.7071 ( 2005 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3617 -35.3612 -0.4394 -0.4366 -0.4282 -0.4050
|
|
-0.4019 5.7706 9.0408 9.8772 10.2302 10.7669 10.9865 11.3308
|
|
11.6106 11.7207 12.1689 12.3412 12.4554 12.8005 12.9765 13.1907
|
|
13.4498 14.4232 14.5860 16.5876 18.0589
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 0.7500-0.7500-1.4142 ( 1996 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3619 -35.3613 -35.3613 -0.4537 -0.4280 -0.4280 -0.4153
|
|
-0.4019 4.8030 9.3149 10.6214 10.8316 10.9517 10.9517 11.0305
|
|
11.4349 11.4349 12.5066 12.5066 12.6794 12.7147 13.1145 13.1775
|
|
13.2386 15.7137 15.8365 15.8365 18.1152
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 0.5000-0.5000-1.0607 ( 1984 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3622 -35.3622 -35.3615 -0.4400 -0.4400 -0.4187 -0.4145
|
|
-0.3943 6.9626 9.1239 9.1239 10.1310 10.9489 11.2172 11.3665
|
|
11.3665 12.0039 12.0039 12.4625 12.5963 12.7769 13.1201 13.1433
|
|
13.1433 13.6184 13.6335 13.6335 20.3200
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-66.4999 -35.3628 -35.3615 -35.3615 -0.4659 -0.4283 -0.4146 -0.4146
|
|
-0.3905 6.7823 8.3532 10.0303 10.4210 11.1646 11.1646 11.5696
|
|
11.9037 11.9037 11.9948 12.6541 12.6541 12.7884 12.9734 13.0188
|
|
13.1641 13.4731 13.4731 13.5956 17.4454
|
|
|
|
k = 0.0000 0.0000-1.4142 ( 1989 PWs) bands (ev):
|
|
|
|
-66.5000 -35.3610 -35.3610 -35.3610 -0.4421 -0.4421 -0.4421 -0.4134
|
|
-0.4134 3.7133 10.4574 10.4574 10.6712 10.6712 10.6712 11.1741
|
|
11.1741 11.1741 13.0424 13.0424 13.0424 13.0689 13.0689 13.1914
|
|
13.1914 18.4395 18.7161 18.7161 18.7161
|
|
|
|
------ SPIN DOWN ----------
|
|
|
|
|
|
k = 0.0000 0.0000 0.0000 ( 1989 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
|
|
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
|
|
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
|
|
15.7368 18.7328 18.7328 18.7328 18.7885
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k =-0.2500 0.0000 0.1768 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k =-0.2500 0.0000-0.5303 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.5000 0.0000-0.3536 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k = 0.5000 0.0000-1.0607 ( 2006 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6826 -31.6804 -31.6804 -0.4620 -0.4484 -0.4484 -0.4118
|
|
-0.4118 6.2612 7.9567 10.9530 10.9530 11.9304 12.0064 12.0064
|
|
12.0464 12.0464 12.5316 12.5316 12.5696 14.5395 14.5395 15.6193
|
|
15.6591 15.6591 17.8951 18.7598 18.7598
|
|
|
|
k =-0.2500 0.2500 0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k =-0.2500 0.2500-0.3536 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.5000 0.2500-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.5000 0.2500-0.8839 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.2500 0.2500 0.0000 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.2500 0.2500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 0.5000-0.5000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 0.5000-0.5000-1.4142 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 0.0000 0.0000 0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.0000 0.0000-0.3536 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.7500 0.0000-0.1768 ( 2002 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6822 -31.6811 -31.6807 -0.4673 -0.4436 -0.4387 -0.4272
|
|
-0.4087 6.3870 8.8215 10.2244 11.3123 11.3495 11.7932 12.0321
|
|
12.3372 12.3804 12.5026 12.5283 12.8718 14.1465 14.1836 14.9475
|
|
15.5201 15.6979 16.3541 16.3556 18.5882
|
|
|
|
k = 0.7500 0.0000-0.8839 ( 1997 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6803 -31.6803 -0.4599 -0.4525 -0.4525 -0.4200
|
|
-0.4200 4.6006 10.0493 10.8442 10.8442 11.5539 11.5539 12.4171
|
|
12.4219 12.4219 12.7280 12.9378 12.9378 14.4431 14.4431 15.5382
|
|
15.5382 16.6897 18.3767 18.8022 18.8022
|
|
|
|
k = 0.5000 0.0000 0.0000 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.5000 0.0000-0.7071 ( 2005 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6819 -31.6811 -31.6804 -0.4558 -0.4530 -0.4446 -0.4184
|
|
-0.4160 5.8135 9.3839 10.2309 10.9417 11.4164 11.9787 12.0236
|
|
12.1218 12.2928 12.6396 12.6761 12.8814 13.7956 14.8737 15.2631
|
|
15.5495 16.0242 16.2789 17.5914 18.4404
|
|
|
|
k = 0.7500-0.7500-0.7071 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 0.7500-0.7500-1.4142 ( 1996 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6814 -31.6805 -31.6805 -0.4700 -0.4443 -0.4443 -0.4289
|
|
-0.4149 4.8618 9.7750 11.2180 11.2180 11.4426 11.4802 11.7505
|
|
12.5965 12.5965 12.9557 13.2672 13.2672 13.4794 14.3763 14.9181
|
|
15.4835 16.8775 17.0628 17.0628 18.6834
|
|
|
|
k = 0.5000-0.5000-0.3536 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 0.5000-0.5000-1.0607 ( 1984 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6818 -31.6818 -31.6809 -0.4564 -0.4564 -0.4314 -0.4307
|
|
-0.4082 7.0579 9.3690 9.3690 10.5835 11.6619 11.9314 11.9314
|
|
12.2976 12.3482 12.3482 12.6967 12.8111 13.8462 13.8462 15.2403
|
|
15.2403 15.6209 15.6845 15.9418 20.6450
|
|
|
|
k = 0.0000 0.0000-0.7071 ( 2044 PWs) bands (ev):
|
|
|
|
-62.7247 -31.6827 -31.6809 -31.6809 -0.4822 -0.4409 -0.4308 -0.4308
|
|
-0.4037 6.9201 8.4198 10.8350 10.8735 11.7982 12.0029 12.0029
|
|
12.1595 12.1595 12.8472 12.8472 13.0124 13.4654 13.8733 14.3479
|
|
15.1777 15.6047 15.6047 16.1315 17.9859
|
|
|
|
k = 0.0000 0.0000-1.4142 ( 1989 PWs) bands (ev):
|
|
|
|
-62.7248 -31.6802 -31.6802 -31.6802 -0.4584 -0.4584 -0.4584 -0.4263
|
|
-0.4263 3.7819 10.8461 10.8461 10.8461 11.2113 11.2113 12.6263
|
|
12.6263 12.6263 13.4938 13.4938 14.0106 14.0106 14.0106 15.7368
|
|
15.7368 18.7328 18.7328 18.7328 18.7885
|
|
|
|
the Fermi energy is 14.2239 ev
|
|
|
|
Writing output data file Ni2MnGa.save/
|
|
Done!
|
|
|
|
WRITING LINEAR-RESPONSE SUMMARY:
|
|
|
|
|
|
Number of symmetries in the small group of q, nsymq = 8
|
|
+ the symmetry q -> -q+G
|
|
|
|
Symmetry matrices (and vectors of fractional translations if f/=0):
|
|
|
|
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 [1,1,0]
|
|
|
|
cryst. s( 2) = ( -1 0 0 )
|
|
( 0 0 -1 )
|
|
( 0 -1 0 )
|
|
|
|
cart. s( 2) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 3 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s( 3) = ( 1 -1 -1 )
|
|
( 0 -1 0 )
|
|
( 0 0 -1 )
|
|
|
|
cart. s( 3) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 4 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 4) = ( -1 1 1 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 5 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 5) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( -1 1 1 )
|
|
|
|
cart. s( 5) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s( 6) = ( 0 0 1 )
|
|
( -1 1 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s( 7) = ( 0 0 -1 )
|
|
( -1 0 0 )
|
|
( 1 -1 -1 )
|
|
|
|
cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 8 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 8) = ( 0 -1 0 )
|
|
( 1 -1 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
This transformation sends q -> -q+G
|
|
|
|
isym = 9 identity
|
|
|
|
cryst. s( 9) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 9) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
G cutoff = 616.4381 ( 5656 G-vectors) FFT grid: ( 50, 50, 50)
|
|
G cutoff = 308.2190 ( 2019 G-vectors) smooth grid: ( 36, 36, 36)
|
|
|
|
Number of k (and k+q if q/=0) points = 52 mv smearing, width (Ry) = 0.0100
|
|
|
|
cart. coord. (in units 2pi/alat)
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 2) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k ( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
|
|
k ( 4) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
|
|
k ( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
|
|
k ( 6) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
|
|
k ( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
|
|
k ( 8) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0000000
|
|
k ( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
|
|
k ( 10) = ( 0.5000000 0.2500000 -0.8838835), wk = 0.0000000
|
|
k ( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
|
|
k ( 12) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
|
|
k ( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
|
|
k ( 14) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
|
|
k ( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k ( 16) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0000000
|
|
k ( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
|
|
k ( 18) = ( 0.7500000 0.0000000 -0.8838835), wk = 0.0000000
|
|
k ( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k ( 20) = ( 0.5000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k ( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
|
|
k ( 22) = ( 0.7500000 -0.7500000 -1.4142135), wk = 0.0000000
|
|
k ( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k ( 24) = ( 0.5000000 -0.5000000 -1.0606601), wk = 0.0000000
|
|
k ( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k ( 26) = ( 0.0000000 0.0000000 -1.4142135), wk = 0.0000000
|
|
k ( 27) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 28) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k ( 29) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
|
|
k ( 30) = ( -0.2500000 0.0000000 -0.5303301), wk = 0.0000000
|
|
k ( 31) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
|
|
k ( 32) = ( 0.5000000 0.0000000 -1.0606601), wk = 0.0000000
|
|
k ( 33) = ( -0.2500000 0.2500000 0.3535534), wk = 0.1250000
|
|
k ( 34) = ( -0.2500000 0.2500000 -0.3535534), wk = 0.0000000
|
|
k ( 35) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.2500000
|
|
k ( 36) = ( 0.5000000 0.2500000 -0.8838835), wk = 0.0000000
|
|
k ( 37) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000
|
|
k ( 38) = ( 0.2500000 0.2500000 -0.7071068), wk = 0.0000000
|
|
k ( 39) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0312500
|
|
k ( 40) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
|
|
k ( 41) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
|
|
k ( 42) = ( 0.0000000 0.0000000 -0.3535534), wk = 0.0000000
|
|
k ( 43) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
|
|
k ( 44) = ( 0.7500000 0.0000000 -0.8838835), wk = 0.0000000
|
|
k ( 45) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
|
|
k ( 46) = ( 0.5000000 0.0000000 -0.7071068), wk = 0.0000000
|
|
k ( 47) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0625000
|
|
k ( 48) = ( 0.7500000 -0.7500000 -1.4142135), wk = 0.0000000
|
|
k ( 49) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
|
|
k ( 50) = ( 0.5000000 -0.5000000 -1.0606601), wk = 0.0000000
|
|
k ( 51) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
|
|
k ( 52) = ( 0.0000000 0.0000000 -1.4142135), wk = 0.0000000
|
|
|
|
cryst. coord.
|
|
k ( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 2) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
|
|
k ( 4) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0000000
|
|
k ( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
|
|
k ( 6) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 7) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
|
|
k ( 8) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
|
|
k ( 10) = ( -0.5000000 -0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 11) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 12) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 13) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
|
|
k ( 14) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 15) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k ( 16) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
|
|
k ( 18) = ( -0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 19) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 20) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
|
|
k ( 22) = ( -0.2500000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 23) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 24) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
|
|
k ( 25) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
k ( 26) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 27) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250
|
|
k ( 28) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0000000
|
|
k ( 29) = ( 0.0000000 0.0000000 0.2500000), wk = 0.1250000
|
|
k ( 30) = ( -0.5000000 -0.5000000 -0.2500000), wk = 0.0000000
|
|
k ( 31) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0625000
|
|
k ( 32) = ( -0.5000000 -0.5000000 -1.0000000), wk = 0.0000000
|
|
k ( 33) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000
|
|
k ( 34) = ( -0.5000000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 35) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.2500000
|
|
k ( 36) = ( -0.5000000 -0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 37) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 38) = ( -0.5000000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 39) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500
|
|
k ( 40) = ( -0.5000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 41) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500
|
|
k ( 42) = ( -0.2500000 -0.2500000 -0.2500000), wk = 0.0000000
|
|
k ( 43) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000
|
|
k ( 44) = ( -0.2500000 -0.2500000 -1.0000000), wk = 0.0000000
|
|
k ( 45) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0625000
|
|
k ( 46) = ( -0.2500000 -0.2500000 -0.7500000), wk = 0.0000000
|
|
k ( 47) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000
|
|
k ( 48) = ( -0.2500000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
k ( 49) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500
|
|
k ( 50) = ( -0.2500000 -0.7500000 -0.7500000), wk = 0.0000000
|
|
k ( 51) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250
|
|
k ( 52) = ( -1.0000000 -1.0000000 -1.0000000), wk = 0.0000000
|
|
|
|
Atomic wfc used for the DFT+U projector are orthogonalized
|
|
|
|
Total time spent up to now is:
|
|
HP : 12m11.11s CPU 12m29.02s WALL
|
|
|
|
=--------------------------------------------=
|
|
START SOLVING THE LINEAR SYSTEM
|
|
=--------------------------------------------=
|
|
|
|
atom # 2 q point # 4 iter # 1
|
|
chi: 1 -0.0000000000
|
|
chi: 2 -0.9020313039
|
|
chi: 3 -0.0066963280
|
|
Average number of iter. to solve lin. system: 48.7
|
|
Total CPU time : 757.5 s
|
|
|
|
atom # 2 q point # 4 iter # 2
|
|
chi: 1 0.0000000000 residue: 0.0000000000
|
|
chi: 2 4.6266291873 residue: 5.5286604911
|
|
chi: 3 0.5523566276 residue: 0.5590529556
|
|
Average number of iter. to solve lin. system: 21.8
|
|
Total CPU time : 762.3 s
|
|
|
|
atom # 2 q point # 4 iter # 3
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 0.0864231849 residue: 4.5402060024
|
|
chi: 3 -0.3825141066 residue: 0.9348707343
|
|
Average number of iter. to solve lin. system: 18.1
|
|
Total CPU time : 766.6 s
|
|
|
|
atom # 2 q point # 4 iter # 4
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1078511963 residue: 0.1942743812
|
|
chi: 3 0.1038350018 residue: 0.4863491084
|
|
Average number of iter. to solve lin. system: 19.5
|
|
Total CPU time : 771.3 s
|
|
|
|
atom # 2 q point # 4 iter # 5
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1100767841 residue: 0.0022255877
|
|
chi: 3 0.0084423025 residue: 0.0953926993
|
|
Average number of iter. to solve lin. system: 18.7
|
|
Total CPU time : 776.1 s
|
|
|
|
atom # 2 q point # 4 iter # 6
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1084348818 residue: 0.0016419023
|
|
chi: 3 0.0022502256 residue: 0.0061920769
|
|
Average number of iter. to solve lin. system: 20.7
|
|
Total CPU time : 780.8 s
|
|
|
|
atom # 2 q point # 4 iter # 7
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1042517414 residue: 0.0041831404
|
|
chi: 3 0.0025981063 residue: 0.0003478806
|
|
Average number of iter. to solve lin. system: 19.7
|
|
Total CPU time : 785.5 s
|
|
|
|
atom # 2 q point # 4 iter # 8
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1046464224 residue: 0.0003946809
|
|
chi: 3 0.0033970958 residue: 0.0007989895
|
|
Average number of iter. to solve lin. system: 22.0
|
|
Total CPU time : 790.4 s
|
|
|
|
atom # 2 q point # 4 iter # 9
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1048558164 residue: 0.0002093941
|
|
chi: 3 0.0038242620 residue: 0.0004271662
|
|
Average number of iter. to solve lin. system: 23.0
|
|
Total CPU time : 795.4 s
|
|
|
|
atom # 2 q point # 4 iter # 10
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045767141 residue: 0.0002791023
|
|
chi: 3 0.0034749690 residue: 0.0003492930
|
|
Average number of iter. to solve lin. system: 22.1
|
|
Total CPU time : 799.8 s
|
|
|
|
atom # 2 q point # 4 iter # 11
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045123407 residue: 0.0000643734
|
|
chi: 3 0.0034342805 residue: 0.0000406885
|
|
Average number of iter. to solve lin. system: 22.4
|
|
Total CPU time : 804.3 s
|
|
|
|
atom # 2 q point # 4 iter # 12
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045269972 residue: 0.0000146564
|
|
chi: 3 0.0034708310 residue: 0.0000365505
|
|
Average number of iter. to solve lin. system: 23.9
|
|
Total CPU time : 809.2 s
|
|
|
|
atom # 2 q point # 4 iter # 13
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045092803 residue: 0.0000177168
|
|
chi: 3 0.0034638733 residue: 0.0000069577
|
|
Average number of iter. to solve lin. system: 23.2
|
|
Total CPU time : 813.7 s
|
|
|
|
atom # 2 q point # 4 iter # 14
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045176697 residue: 0.0000083894
|
|
chi: 3 0.0034571738 residue: 0.0000066995
|
|
Average number of iter. to solve lin. system: 22.4
|
|
Total CPU time : 818.0 s
|
|
|
|
atom # 2 q point # 4 iter # 15
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045142340 residue: 0.0000034358
|
|
chi: 3 0.0034671422 residue: 0.0000099685
|
|
Average number of iter. to solve lin. system: 24.3
|
|
Total CPU time : 822.8 s
|
|
|
|
atom # 2 q point # 4 iter # 16
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045136943 residue: 0.0000005396
|
|
chi: 3 0.0034652570 residue: 0.0000018853
|
|
Average number of iter. to solve lin. system: 20.0
|
|
Total CPU time : 826.7 s
|
|
|
|
atom # 2 q point # 4 iter # 17
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045150092 residue: 0.0000013148
|
|
chi: 3 0.0034623952 residue: 0.0000028618
|
|
Average number of iter. to solve lin. system: 23.4
|
|
Total CPU time : 831.8 s
|
|
|
|
atom # 2 q point # 4 iter # 18
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045143501 residue: 0.0000006591
|
|
chi: 3 0.0034621268 residue: 0.0000002683
|
|
Average number of iter. to solve lin. system: 21.5
|
|
Total CPU time : 836.7 s
|
|
|
|
atom # 2 q point # 4 iter # 19
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045143698 residue: 0.0000000197
|
|
chi: 3 0.0034625576 residue: 0.0000004307
|
|
Average number of iter. to solve lin. system: 23.0
|
|
Total CPU time : 841.3 s
|
|
|
|
atom # 2 q point # 4 iter # 20
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045143140 residue: 0.0000000558
|
|
chi: 3 0.0034625026 residue: 0.0000000550
|
|
Average number of iter. to solve lin. system: 22.3
|
|
Total CPU time : 845.5 s
|
|
|
|
atom # 2 q point # 4 iter # 21
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045143862 residue: 0.0000000722
|
|
chi: 3 0.0034627046 residue: 0.0000002020
|
|
Average number of iter. to solve lin. system: 23.9
|
|
Total CPU time : 850.0 s
|
|
|
|
atom # 2 q point # 4 iter # 22
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045144445 residue: 0.0000000583
|
|
chi: 3 0.0034626524 residue: 0.0000000522
|
|
Average number of iter. to solve lin. system: 22.1
|
|
Total CPU time : 854.0 s
|
|
|
|
atom # 2 q point # 4 iter # 23
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045142710 residue: 0.0000001735
|
|
chi: 3 0.0034626820 residue: 0.0000000295
|
|
Average number of iter. to solve lin. system: 24.1
|
|
Total CPU time : 858.6 s
|
|
|
|
atom # 2 q point # 4 iter # 24
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045144115 residue: 0.0000001405
|
|
chi: 3 0.0034627020 residue: 0.0000000200
|
|
Average number of iter. to solve lin. system: 22.5
|
|
Total CPU time : 862.9 s
|
|
|
|
atom # 2 q point # 4 iter # 25
|
|
chi: 1 -0.0000000000 residue: 0.0000000000
|
|
chi: 2 -0.1045144042 residue: 0.0000000073
|
|
chi: 3 0.0034627005 residue: 0.0000000015
|
|
Average number of iter. to solve lin. system: 23.4
|
|
Total CPU time : 867.6 s
|
|
|
|
=--------------------------------------------=
|
|
CONVERGENCE HAS BEEN REACHED
|
|
=--------------------------------------------=
|
|
|
|
Computing the sum over q of the response occupation matrices...
|
|
|
|
q # 1 = 0.000000000 0.000000000 0.000000000
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 0.000000000
|
|
|
|
q # 2 = 0.500000000 0.000000000 -0.353553381
|
|
|
|
Number of q in the star = 4
|
|
List of q in the star:
|
|
1 0.500000000 0.000000000 -0.353553381
|
|
2 0.000000000 -0.500000000 0.353553381
|
|
3 -0.500000000 0.000000000 -0.353553381
|
|
4 0.000000000 0.500000000 0.353553381
|
|
|
|
q # 3 = 0.500000000 -0.500000000 -0.707106762
|
|
|
|
Number of q in the star = 2
|
|
List of q in the star:
|
|
1 0.500000000 -0.500000000 -0.707106762
|
|
2 0.500000000 0.500000000 -0.707106762
|
|
|
|
q # 4 = 0.000000000 0.000000000 -0.707106762
|
|
|
|
Number of q in the star = 1
|
|
List of q in the star:
|
|
1 0.000000000 0.000000000 -0.707106762
|
|
|
|
PRINTING TIMING FROM PWSCF ROUTINES:
|
|
|
|
init_run : 2.18s CPU 2.39s WALL ( 4 calls)
|
|
electrons : 31.58s CPU 32.16s WALL ( 4 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.38s CPU 0.58s WALL ( 4 calls)
|
|
wfcinit:atom : 0.03s CPU 0.03s WALL ( 246 calls)
|
|
wfcinit:wfcr : 2.37s CPU 2.44s WALL ( 246 calls)
|
|
potinit : 0.10s CPU 0.10s WALL ( 4 calls)
|
|
hinit0 : 1.31s CPU 1.31s WALL ( 4 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 31.57s CPU 32.14s WALL ( 4 calls)
|
|
v_of_rho : 0.13s CPU 0.13s WALL ( 6 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 6 calls)
|
|
v_xc : 0.13s CPU 0.13s WALL ( 6 calls)
|
|
newd : 0.24s CPU 0.27s WALL ( 6 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.92s CPU 0.90s WALL ( 5346 calls)
|
|
cegterg : 28.76s CPU 29.26s WALL ( 257 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 651.38s CPU 664.67s WALL ( 190028 calls)
|
|
s_psi : 33.68s CPU 31.53s WALL ( 380935 calls)
|
|
g_psi : 0.06s CPU 0.12s WALL ( 3556 calls)
|
|
cdiaghg : 7.59s CPU 7.67s WALL ( 3802 calls)
|
|
cegterg:over : 1.27s CPU 1.29s WALL ( 3556 calls)
|
|
cegterg:upda : 0.75s CPU 0.76s WALL ( 3556 calls)
|
|
cegterg:last : 0.56s CPU 0.56s WALL ( 911 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 636.50s CPU 647.75s WALL ( 190028 calls)
|
|
h_psi:calbec : 22.53s CPU 20.88s WALL ( 190028 calls)
|
|
vloc_psi : 598.59s CPU 610.42s WALL ( 190028 calls)
|
|
add_vuspsi : 15.15s CPU 15.98s WALL ( 190028 calls)
|
|
vhpsi : 14.07s CPU 15.56s WALL ( 190028 calls)
|
|
|
|
General routines
|
|
calbec : 51.68s CPU 51.00s WALL ( 575571 calls)
|
|
fft : 4.22s CPU 4.40s WALL ( 3927 calls)
|
|
ffts : 0.18s CPU 0.19s WALL ( 1163 calls)
|
|
fftw : 619.24s CPU 617.96s WALL ( 6054380 calls)
|
|
interpolate : 0.26s CPU 0.32s WALL ( 518 calls)
|
|
davcio : 2.64s CPU 4.06s WALL ( 227285 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 42.73s CPU 50.28s WALL ( 6059470 calls)
|
|
fft_scatt_yz : 205.71s CPU 186.45s WALL ( 6059470 calls)
|
|
|
|
Hubbard U routines
|
|
vhpsi : 14.07s CPU 15.56s WALL ( 190028 calls)
|
|
|
|
init_vloc : 0.27s CPU 0.27s WALL ( 6 calls)
|
|
init_us_1 : 0.98s CPU 0.99s WALL ( 6 calls)
|
|
newd : 0.24s CPU 0.27s WALL ( 6 calls)
|
|
add_vuspsi : 15.15s CPU 15.98s WALL ( 190028 calls)
|
|
|
|
PRINTING TIMING FROM HP ROUTINES:
|
|
|
|
hp_setup_q : 0.50s CPU 0.51s WALL ( 4 calls)
|
|
hp_init_q : 0.65s CPU 0.67s WALL ( 4 calls)
|
|
hp_solve_lin : 808.38s CPU 827.01s WALL ( 4 calls)
|
|
hp_dvpsi_per : 0.28s CPU 0.31s WALL ( 4446 calls)
|
|
hp_dnsq : 0.70s CPU 1.01s WALL ( 125 calls)
|
|
hp_symdnsq : 0.01s CPU 0.01s WALL ( 125 calls)
|
|
hp_dnstot_su : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hp_rotate_dn : 0.00s CPU 0.00s WALL ( 8 calls)
|
|
hp_calc_chi : 0.00s CPU 0.00s WALL ( 1 calls)
|
|
hp_vpsifft : 23.46s CPU 24.49s WALL ( 4310 calls)
|
|
hp_ef_shift : 0.05s CPU 0.05s WALL ( 32 calls)
|
|
hp_run_nscf : 34.06s CPU 35.95s WALL ( 4 calls)
|
|
hp_psymdvscf : 8.64s CPU 8.68s WALL ( 125 calls)
|
|
|
|
PRINTING TIMING FROM LR MODULE:
|
|
|
|
ortho : 2.62s CPU 2.77s WALL ( 4446 calls)
|
|
cgsolve : 719.26s CPU 734.46s WALL ( 4446 calls)
|
|
ch_psi : 706.34s CPU 721.52s WALL ( 185969 calls)
|
|
incdrhoscf : 25.50s CPU 26.47s WALL ( 4446 calls)
|
|
localdos : 0.18s CPU 0.19s WALL ( 1 calls)
|
|
dv_of_drho : 3.38s CPU 3.41s WALL ( 125 calls)
|
|
mix_pot : 0.42s CPU 0.72s WALL ( 125 calls)
|
|
setup_dgc : 0.39s CPU 0.39s WALL ( 4 calls)
|
|
setup_dmuxc : 0.11s CPU 0.11s WALL ( 4 calls)
|
|
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 4 calls)
|
|
lr_orthoUwfc : 0.54s CPU 0.56s WALL ( 4 calls)
|
|
cft_wave : 22.43s CPU 22.90s WALL ( 213618 calls)
|
|
|
|
USPP ROUTINES:
|
|
|
|
newdq : 7.79s CPU 7.93s WALL ( 125 calls)
|
|
adddvscf : 1.90s CPU 1.84s WALL ( 4310 calls)
|
|
addusdbec : 0.96s CPU 0.95s WALL ( 4446 calls)
|
|
addusldos : 0.06s CPU 0.06s WALL ( 1 calls)
|
|
|
|
HP : 14m 6.90s CPU 14m27.56s WALL
|
|
|
|
|
|
This run was terminated on: 15:27:48 4Feb2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|