mirror of https://gitlab.com/QEF/q-e.git
2564 lines
116 KiB
Plaintext
2564 lines
116 KiB
Plaintext
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Program HP v.6.3 starts on 4Feb2019 at 15:34:57
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 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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1 Mn 54.9380 tau( 1) = ( 0.00000 0.00000 0.00000 )
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=====================================================================
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PERTURBED ATOM # 1
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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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=====================================================================
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The perturbed atom has a type which is unique!
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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 # 3 = ( 0.5000000 -0.5000000 -0.7071068 )
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=-------------------------------------------------------------=
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Performing NSCF calculation at all points k and k+q...
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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 40 5652 2016 492
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Max 208 106 43 5656 2019 494
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Sum 1663 847 337 45239 16145 3943
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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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16 Sym. Ops., with 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= 36 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) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0000000
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k( 3) = ( -0.2500000 0.0000000 0.1767767), wk = 0.1250000
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k( 4) = ( 0.2500000 -0.5000000 -0.5303301), wk = 0.0000000
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k( 5) = ( 0.5000000 0.0000000 -0.3535534), wk = 0.0625000
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k( 6) = ( 1.0000000 -0.5000000 -1.0606601), wk = 0.0000000
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k( 7) = ( -0.2500000 0.2500000 0.3535534), wk = 0.0625000
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k( 8) = ( 0.2500000 -0.2500000 -0.3535534), wk = 0.0000000
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k( 9) = ( 0.5000000 0.2500000 -0.1767767), wk = 0.1250000
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k( 10) = ( 1.0000000 -0.2500000 -0.8838835), wk = 0.0000000
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k( 11) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500
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k( 12) = ( 0.7500000 -0.2500000 -0.7071068), wk = 0.0000000
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k( 13) = ( 0.5000000 -0.5000000 -0.7071068), wk = 0.0156250
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k( 14) = ( 1.0000000 -1.0000000 -1.4142135), wk = 0.0000000
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k( 15) = ( 0.0000000 0.0000000 0.3535534), wk = 0.0312500
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k( 16) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0000000
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k( 17) = ( 0.7500000 0.0000000 -0.1767767), wk = 0.1250000
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k( 18) = ( 1.2500000 -0.5000000 -0.8838835), wk = 0.0000000
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k( 19) = ( 0.5000000 0.0000000 0.0000000), wk = 0.0625000
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k( 20) = ( 1.0000000 -0.5000000 -0.7071068), wk = 0.0000000
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k( 21) = ( 0.7500000 -0.7500000 -0.7071068), wk = 0.0312500
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k( 22) = ( 1.2500000 -1.2500000 -1.4142135), wk = 0.0000000
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k( 23) = ( 0.5000000 -0.5000000 -0.3535534), wk = 0.0312500
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k( 24) = ( 1.0000000 -1.0000000 -1.0606601), wk = 0.0000000
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k( 25) = ( 0.0000000 0.0000000 -0.7071068), wk = 0.0156250
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k( 26) = ( 0.5000000 -0.5000000 -1.4142135), wk = 0.0000000
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k( 27) = ( 0.2500000 0.2500000 -0.3535534), wk = 0.0625000
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k( 28) = ( 0.7500000 -0.2500000 -1.0606601), wk = 0.0000000
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k( 29) = ( -0.5000000 0.2500000 0.1767767), wk = 0.1250000
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k( 30) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
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k( 31) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0312500
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k( 32) = ( 0.2500000 -0.2500000 -0.7071068), wk = 0.0000000
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k( 33) = ( -0.5000000 -0.5000000 0.7071068), wk = 0.0156250
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k( 34) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
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k( 35) = ( -0.7500000 -0.7500000 0.7071068), wk = 0.0312500
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k( 36) = ( -0.2500000 -1.2500000 0.0000000), wk = 0.0000000
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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 > 26.08 MB
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Estimated total dynamical RAM > 208.67 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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0.267 0.733 0.000 0.000 0.000
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0.733 0.267 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 0.138 0.862 0.000
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0.000 0.000 0.862 0.138 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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0.256 0.744 0.000 0.000 0.000
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0.744 0.256 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 0.153 0.847 0.000
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0.000 0.000 0.847 0.153 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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0.158 0.842 0.000 0.000 0.000
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0.842 0.158 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 0.188 0.812 0.000
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0.000 0.000 0.812 0.188 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 = 14.1
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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):
|
|
|
|
-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 = 0.7500-0.2500-1.0607 ( 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 0.2500 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 =-0.2500 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 = 0.0000-1.0000 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 =-0.7500-0.7500 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 =-0.2500-1.2500 0.0000 ( 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 = 0.7500-0.2500-1.0607 ( 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 0.2500 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 =-0.2500 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 = 0.0000-1.0000 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 =-0.7500-0.7500 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 =-0.2500-1.2500 0.0000 ( 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 = 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 inversion
|
|
|
|
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 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 -1 )
|
|
( 0 0 -1 )
|
|
( 0 -1 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. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 7) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s( 8) = ( -1 1 1 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
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 = 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) = ( 0.7500000 -0.2500000 -1.0606601), wk = 0.0000000
|
|
k ( 29) = ( -0.5000000 0.2500000 0.1767767), wk = 0.1250000
|
|
k ( 30) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
|
|
k ( 31) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0312500
|
|
k ( 32) = ( 0.2500000 -0.2500000 -0.7071068), wk = 0.0000000
|
|
k ( 33) = ( -0.5000000 -0.5000000 0.7071068), wk = 0.0156250
|
|
k ( 34) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k ( 35) = ( -0.7500000 -0.7500000 0.7071068), wk = 0.0312500
|
|
k ( 36) = ( -0.2500000 -1.2500000 0.0000000), 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) = ( 0.7500000 -0.2500000 -1.0606601), wk = 0.0000000
|
|
k ( 65) = ( -0.5000000 0.2500000 0.1767767), wk = 0.1250000
|
|
k ( 66) = ( 0.0000000 -0.2500000 -0.5303301), wk = 0.0000000
|
|
k ( 67) = ( -0.2500000 0.2500000 0.0000000), wk = 0.0312500
|
|
k ( 68) = ( 0.2500000 -0.2500000 -0.7071068), wk = 0.0000000
|
|
k ( 69) = ( -0.5000000 -0.5000000 0.7071068), wk = 0.0156250
|
|
k ( 70) = ( 0.0000000 -1.0000000 0.0000000), wk = 0.0000000
|
|
k ( 71) = ( -0.7500000 -0.7500000 0.7071068), wk = 0.0312500
|
|
k ( 72) = ( -0.2500000 -1.2500000 0.0000000), 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 -1.0000000), wk = 0.0000000
|
|
k ( 29) = ( -0.2500000 0.0000000 0.2500000), wk = 0.1250000
|
|
k ( 30) = ( -0.2500000 -0.5000000 -0.2500000), 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 0.5000000), wk = 0.0000000
|
|
k ( 35) = ( 0.5000000 -0.2500000 1.2500000), wk = 0.0312500
|
|
k ( 36) = ( 0.5000000 -0.7500000 0.7500000), 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 -1.0000000), wk = 0.0000000
|
|
k ( 65) = ( -0.2500000 0.0000000 0.2500000), wk = 0.1250000
|
|
k ( 66) = ( -0.2500000 -0.5000000 -0.2500000), 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 0.5000000), wk = 0.0000000
|
|
k ( 71) = ( 0.5000000 -0.2500000 1.2500000), wk = 0.0312500
|
|
k ( 72) = ( 0.5000000 -0.7500000 0.7500000), wk = 0.0000000
|
|
|
|
Atomic wfc used for the DFT+U projector are orthogonalized
|
|
|
|
Total time spent up to now is:
|
|
HP : 11.21s CPU 11.79s WALL
|
|
|
|
=--------------------------------------------=
|
|
START SOLVING THE LINEAR SYSTEM
|
|
=--------------------------------------------=
|
|
|
|
atom # 1 q point # 3 iter # 1
|
|
chi: 1 -0.7946855091
|
|
chi: 2 -0.0000000000
|
|
chi: 3 -0.0000000000
|
|
Average number of iter. to solve lin. system: 38.9
|
|
Total CPU time : 20.8 s
|
|
|
|
atom # 1 q point # 3 iter # 2
|
|
chi: 1 1.9344389518 residue: 2.7291244609
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 18.9
|
|
Total CPU time : 25.6 s
|
|
|
|
atom # 1 q point # 3 iter # 3
|
|
chi: 1 -0.1247644906 residue: 2.0592034424
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 17.0
|
|
Total CPU time : 30.0 s
|
|
|
|
atom # 1 q point # 3 iter # 4
|
|
chi: 1 -0.1633072947 residue: 0.0385428041
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.2
|
|
Total CPU time : 34.9 s
|
|
|
|
atom # 1 q point # 3 iter # 5
|
|
chi: 1 -0.1510297545 residue: 0.0122775402
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 18.0
|
|
Total CPU time : 39.6 s
|
|
|
|
atom # 1 q point # 3 iter # 6
|
|
chi: 1 -0.1535850140 residue: 0.0025552595
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.6
|
|
Total CPU time : 44.7 s
|
|
|
|
atom # 1 q point # 3 iter # 7
|
|
chi: 1 -0.1562755511 residue: 0.0026905371
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 21.3
|
|
Total CPU time : 50.0 s
|
|
|
|
atom # 1 q point # 3 iter # 8
|
|
chi: 1 -0.1568145629 residue: 0.0005390119
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.7
|
|
Total CPU time : 55.3 s
|
|
|
|
atom # 1 q point # 3 iter # 9
|
|
chi: 1 -0.1569721288 residue: 0.0001575659
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.5
|
|
Total CPU time : 60.4 s
|
|
|
|
atom # 1 q point # 3 iter # 10
|
|
chi: 1 -0.1570305756 residue: 0.0000584468
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.8
|
|
Total CPU time : 65.4 s
|
|
|
|
atom # 1 q point # 3 iter # 11
|
|
chi: 1 -0.1570481671 residue: 0.0000175915
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.5
|
|
Total CPU time : 70.6 s
|
|
|
|
atom # 1 q point # 3 iter # 12
|
|
chi: 1 -0.1570375841 residue: 0.0000105830
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.0
|
|
Total CPU time : 75.6 s
|
|
|
|
atom # 1 q point # 3 iter # 13
|
|
chi: 1 -0.1570348741 residue: 0.0000027100
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.2
|
|
Total CPU time : 80.7 s
|
|
|
|
atom # 1 q point # 3 iter # 14
|
|
chi: 1 -0.1570333555 residue: 0.0000015186
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 21.0
|
|
Total CPU time : 86.0 s
|
|
|
|
atom # 1 q point # 3 iter # 15
|
|
chi: 1 -0.1570329954 residue: 0.0000003602
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.3
|
|
Total CPU time : 91.2 s
|
|
|
|
atom # 1 q point # 3 iter # 16
|
|
chi: 1 -0.1570327975 residue: 0.0000001978
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 21.3
|
|
Total CPU time : 96.5 s
|
|
|
|
atom # 1 q point # 3 iter # 17
|
|
chi: 1 -0.1570327063 residue: 0.0000000912
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 21.5
|
|
Total CPU time : 101.9 s
|
|
|
|
atom # 1 q point # 3 iter # 18
|
|
chi: 1 -0.1570327787 residue: 0.0000000724
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.2
|
|
Total CPU time : 107.0 s
|
|
|
|
atom # 1 q point # 3 iter # 19
|
|
chi: 1 -0.1570327302 residue: 0.0000000485
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.2
|
|
Total CPU time : 111.9 s
|
|
|
|
atom # 1 q point # 3 iter # 20
|
|
chi: 1 -0.1570327089 residue: 0.0000000214
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 21.8
|
|
Total CPU time : 117.3 s
|
|
|
|
atom # 1 q point # 3 iter # 21
|
|
chi: 1 -0.1570327132 residue: 0.0000000044
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.9
|
|
Total CPU time : 122.4 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
|
|
|
|
|
|
|
|
16 Sym. Ops., with 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
|
|
0.267 0.733 0.000 0.000 0.000
|
|
0.733 0.267 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 0.138 0.862 0.000
|
|
0.000 0.000 0.862 0.138 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
|
|
0.256 0.744 0.000 0.000 0.000
|
|
0.744 0.256 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 0.153 0.847 0.000
|
|
0.000 0.000 0.847 0.153 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
|
|
0.158 0.842 0.000 0.000 0.000
|
|
0.842 0.158 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 0.188 0.812 0.000
|
|
0.000 0.000 0.812 0.188 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 = 16
|
|
+ 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 inversion
|
|
|
|
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 )
|
|
|
|
|
|
isym = 6 inv. 180 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s( 6) = ( 1 -1 -1 )
|
|
( 0 0 -1 )
|
|
( 0 -1 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. 180 deg rotation - cart. axis [1,1,0]
|
|
|
|
cryst. s( 7) = ( 1 0 0 )
|
|
( 0 0 1 )
|
|
( 0 1 0 )
|
|
|
|
cart. s( 7) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0]
|
|
|
|
cryst. s( 8) = ( -1 1 1 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 9 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s( 9) = ( 0 -1 0 )
|
|
( -1 0 0 )
|
|
( 1 -1 -1 )
|
|
|
|
cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 10 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(10) = ( 0 0 -1 )
|
|
( 1 -1 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(10) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 11 inv. 180 deg rotation - cart. axis [0,1,0]
|
|
|
|
cryst. s(11) = ( 0 1 0 )
|
|
( 1 0 0 )
|
|
( -1 1 1 )
|
|
|
|
cart. s(11) = ( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 -1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 12 inv. 180 deg rotation - cart. axis [1,0,0]
|
|
|
|
cryst. s(12) = ( 0 0 1 )
|
|
( -1 1 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(12) = ( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 1.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 13 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(13) = ( 0 0 1 )
|
|
( 1 0 0 )
|
|
( -1 1 1 )
|
|
|
|
cart. s(13) = ( 0.0000000 1.0000000 0.0000000 )
|
|
( -1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 14 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(14) = ( 0 1 0 )
|
|
( -1 1 1 )
|
|
( 1 0 0 )
|
|
|
|
cart. s(14) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 1.0000000 )
|
|
|
|
|
|
isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1]
|
|
|
|
cryst. s(15) = ( 0 0 -1 )
|
|
( -1 0 0 )
|
|
( 1 -1 -1 )
|
|
|
|
cart. s(15) = ( 0.0000000 -1.0000000 0.0000000 )
|
|
( 1.0000000 0.0000000 0.0000000 )
|
|
( 0.0000000 0.0000000 -1.0000000 )
|
|
|
|
|
|
isym = 16 inv. 90 deg rotation - cart. axis [0,0,1]
|
|
|
|
cryst. s(16) = ( 0 -1 0 )
|
|
( 1 -1 -1 )
|
|
( -1 0 0 )
|
|
|
|
cart. s(16) = ( 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 = 17 identity
|
|
|
|
cryst. s(17) = ( 1 0 0 )
|
|
( 0 1 0 )
|
|
( 0 0 1 )
|
|
|
|
cart. s(17) = ( 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 : 2m 6.38s CPU 2m 9.04s WALL
|
|
|
|
=--------------------------------------------=
|
|
START SOLVING THE LINEAR SYSTEM
|
|
=--------------------------------------------=
|
|
|
|
atom # 1 q point # 4 iter # 1
|
|
chi: 1 -0.7946854631
|
|
chi: 2 0.0000000000
|
|
chi: 3 -0.0000000000
|
|
Average number of iter. to solve lin. system: 37.3
|
|
Total CPU time : 135.1 s
|
|
|
|
atom # 1 q point # 4 iter # 2
|
|
chi: 1 1.9344394913 residue: 2.7291249543
|
|
chi: 2 -0.0000000000 residue: 0.0000000000
|
|
chi: 3 0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 17.9
|
|
Total CPU time : 138.4 s
|
|
|
|
atom # 1 q point # 4 iter # 3
|
|
chi: 1 -0.1247680962 residue: 2.0592075874
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 16.1
|
|
Total CPU time : 141.5 s
|
|
|
|
atom # 1 q point # 4 iter # 4
|
|
chi: 1 -0.1633012400 residue: 0.0385331438
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 18.3
|
|
Total CPU time : 145.0 s
|
|
|
|
atom # 1 q point # 4 iter # 5
|
|
chi: 1 -0.1510301733 residue: 0.0122710667
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 17.1
|
|
Total CPU time : 148.2 s
|
|
|
|
atom # 1 q point # 4 iter # 6
|
|
chi: 1 -0.1535847767 residue: 0.0025546034
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.8
|
|
Total CPU time : 152.0 s
|
|
|
|
atom # 1 q point # 4 iter # 7
|
|
chi: 1 -0.1562775028 residue: 0.0026927261
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.4
|
|
Total CPU time : 155.8 s
|
|
|
|
atom # 1 q point # 4 iter # 8
|
|
chi: 1 -0.1568066456 residue: 0.0005291428
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.9
|
|
Total CPU time : 159.5 s
|
|
|
|
atom # 1 q point # 4 iter # 9
|
|
chi: 1 -0.1569723017 residue: 0.0001656561
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.7
|
|
Total CPU time : 163.1 s
|
|
|
|
atom # 1 q point # 4 iter # 10
|
|
chi: 1 -0.1570295229 residue: 0.0000572212
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 18.8
|
|
Total CPU time : 166.5 s
|
|
|
|
atom # 1 q point # 4 iter # 11
|
|
chi: 1 -0.1570485949 residue: 0.0000190720
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.6
|
|
Total CPU time : 170.1 s
|
|
|
|
atom # 1 q point # 4 iter # 12
|
|
chi: 1 -0.1570375564 residue: 0.0000110385
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 18.2
|
|
Total CPU time : 173.5 s
|
|
|
|
atom # 1 q point # 4 iter # 13
|
|
chi: 1 -0.1570347548 residue: 0.0000028015
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.3
|
|
Total CPU time : 177.0 s
|
|
|
|
atom # 1 q point # 4 iter # 14
|
|
chi: 1 -0.1570334899 residue: 0.0000012650
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.8
|
|
Total CPU time : 180.6 s
|
|
|
|
atom # 1 q point # 4 iter # 15
|
|
chi: 1 -0.1570330526 residue: 0.0000004373
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.6
|
|
Total CPU time : 184.2 s
|
|
|
|
atom # 1 q point # 4 iter # 16
|
|
chi: 1 -0.1570328956 residue: 0.0000001570
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.3
|
|
Total CPU time : 187.9 s
|
|
|
|
atom # 1 q point # 4 iter # 17
|
|
chi: 1 -0.1570327470 residue: 0.0000001486
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.0
|
|
Total CPU time : 191.7 s
|
|
|
|
atom # 1 q point # 4 iter # 18
|
|
chi: 1 -0.1570327679 residue: 0.0000000209
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 19.2
|
|
Total CPU time : 195.3 s
|
|
|
|
atom # 1 q point # 4 iter # 19
|
|
chi: 1 -0.1570327037 residue: 0.0000000642
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.0
|
|
Total CPU time : 199.0 s
|
|
|
|
atom # 1 q point # 4 iter # 20
|
|
chi: 1 -0.1570326956 residue: 0.0000000081
|
|
chi: 2 0.0000000000 residue: 0.0000000000
|
|
chi: 3 -0.0000000000 residue: 0.0000000000
|
|
Average number of iter. to solve lin. system: 20.5
|
|
Total CPU time : 202.7 s
|
|
|
|
=--------------------------------------------=
|
|
CONVERGENCE HAS BEEN REACHED
|
|
=--------------------------------------------=
|
|
|
|
Not all q points were considered. Stopping smoothly...
|
|
|
|
|
|
PRINTING TIMING FROM PWSCF ROUTINES:
|
|
|
|
init_run : 1.03s CPU 1.07s WALL ( 2 calls)
|
|
electrons : 14.56s CPU 14.74s WALL ( 2 calls)
|
|
|
|
Called by init_run:
|
|
wfcinit : 0.16s CPU 0.20s WALL ( 2 calls)
|
|
wfcinit:atom : 0.01s CPU 0.01s WALL ( 124 calls)
|
|
wfcinit:wfcr : 1.10s CPU 1.13s WALL ( 124 calls)
|
|
potinit : 0.04s CPU 0.05s WALL ( 2 calls)
|
|
hinit0 : 0.65s CPU 0.65s WALL ( 2 calls)
|
|
|
|
Called by electrons:
|
|
c_bands : 14.56s CPU 14.74s WALL ( 2 calls)
|
|
v_of_rho : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
v_h : 0.00s CPU 0.00s WALL ( 3 calls)
|
|
v_xc : 0.06s CPU 0.06s WALL ( 3 calls)
|
|
newd : 0.12s CPU 0.14s WALL ( 3 calls)
|
|
|
|
Called by c_bands:
|
|
init_us_2 : 0.28s CPU 0.28s WALL ( 1710 calls)
|
|
cegterg : 13.24s CPU 13.39s WALL ( 128 calls)
|
|
|
|
Called by sum_band:
|
|
|
|
Called by *egterg:
|
|
h_psi : 144.81s CPU 146.97s WALL ( 49307 calls)
|
|
s_psi : 7.96s CPU 7.49s WALL ( 98138 calls)
|
|
g_psi : 0.03s CPU 0.06s WALL ( 1748 calls)
|
|
cdiaghg : 3.69s CPU 3.70s WALL ( 1872 calls)
|
|
cegterg:over : 0.57s CPU 0.57s WALL ( 1748 calls)
|
|
cegterg:upda : 0.36s CPU 0.36s WALL ( 1748 calls)
|
|
cegterg:last : 0.27s CPU 0.27s WALL ( 454 calls)
|
|
|
|
Called by h_psi:
|
|
h_psi:pot : 141.88s CPU 143.72s WALL ( 49307 calls)
|
|
h_psi:calbec : 5.06s CPU 4.40s WALL ( 49307 calls)
|
|
vloc_psi : 133.20s CPU 135.43s WALL ( 49307 calls)
|
|
add_vuspsi : 3.57s CPU 3.77s WALL ( 49307 calls)
|
|
vhpsi : 2.72s CPU 2.92s WALL ( 49307 calls)
|
|
|
|
General routines
|
|
calbec : 10.42s CPU 10.16s WALL ( 148783 calls)
|
|
fft : 0.52s CPU 0.54s WALL ( 1274 calls)
|
|
ffts : 0.02s CPU 0.03s WALL ( 172 calls)
|
|
fftw : 139.39s CPU 137.68s WALL ( 1543454 calls)
|
|
interpolate : 0.08s CPU 0.10s WALL ( 172 calls)
|
|
davcio : 0.74s CPU 1.01s WALL ( 60009 calls)
|
|
|
|
Parallel routines
|
|
fft_scatt_xy : 8.92s CPU 12.45s WALL ( 1544900 calls)
|
|
fft_scatt_yz : 37.21s CPU 31.18s WALL ( 1544900 calls)
|
|
|
|
Hubbard U routines
|
|
vhpsi : 2.72s CPU 2.92s WALL ( 49307 calls)
|
|
|
|
init_vloc : 0.14s CPU 0.14s WALL ( 3 calls)
|
|
init_us_1 : 0.52s CPU 0.56s WALL ( 3 calls)
|
|
newd : 0.12s CPU 0.14s WALL ( 3 calls)
|
|
add_vuspsi : 3.57s CPU 3.77s WALL ( 49307 calls)
|
|
|
|
PRINTING TIMING FROM HP ROUTINES:
|
|
|
|
hp_setup_q : 0.24s CPU 0.24s WALL ( 2 calls)
|
|
hp_init_q : 0.21s CPU 0.22s WALL ( 2 calls)
|
|
hp_solve_lin : 180.93s CPU 184.24s WALL ( 2 calls)
|
|
hp_dvpsi_per : 0.08s CPU 0.09s WALL ( 1276 calls)
|
|
hp_dnsq : 0.21s CPU 0.27s WALL ( 41 calls)
|
|
hp_symdnsq : 0.01s CPU 0.01s WALL ( 41 calls)
|
|
hp_vpsifft : 5.95s CPU 6.17s WALL ( 1214 calls)
|
|
hp_run_nscf : 15.73s CPU 16.33s WALL ( 2 calls)
|
|
hp_psymdvscf : 5.50s CPU 5.49s WALL ( 41 calls)
|
|
|
|
PRINTING TIMING FROM LR MODULE:
|
|
|
|
ortho : 0.61s CPU 0.65s WALL ( 1276 calls)
|
|
cgsolve : 153.89s CPU 156.50s WALL ( 1276 calls)
|
|
ch_psi : 151.68s CPU 154.25s WALL ( 47307 calls)
|
|
incdrhoscf : 6.46s CPU 6.70s WALL ( 1276 calls)
|
|
dv_of_drho : 0.62s CPU 0.62s WALL ( 41 calls)
|
|
mix_pot : 0.13s CPU 0.22s WALL ( 41 calls)
|
|
setup_dgc : 0.18s CPU 0.18s WALL ( 2 calls)
|
|
setup_dmuxc : 0.06s CPU 0.06s WALL ( 2 calls)
|
|
setup_nbnd_o : 0.00s CPU 0.00s WALL ( 2 calls)
|
|
lr_orthoUwfc : 0.18s CPU 0.18s WALL ( 2 calls)
|
|
cft_wave : 5.69s CPU 5.75s WALL ( 60310 calls)
|
|
|
|
USPP ROUTINES:
|
|
|
|
newdq : 2.71s CPU 2.71s WALL ( 41 calls)
|
|
adddvscf : 0.49s CPU 0.48s WALL ( 1214 calls)
|
|
addusdbec : 0.22s CPU 0.22s WALL ( 1276 calls)
|
|
|
|
HP : 3m18.73s CPU 3m22.72s WALL
|
|
|
|
|
|
This run was terminated on: 15:38:20 4Feb2019
|
|
|
|
=------------------------------------------------------------------------------=
|
|
JOB DONE.
|
|
=------------------------------------------------------------------------------=
|