Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 3: 4:19 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 36 10 2613 1235 183 Max 60 37 11 2623 1263 187 Sum 4315 2653 745 188621 90129 13323 bravais-lattice index = 14 lattice parameter (alat) = 12.7762 a.u. unit-cell volume = 1474.6446 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.776173 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential In 13.00 114.81800 In( 1.00) Mg 10.00 24.30500 Mg( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 188621 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 90129 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 332, 86) NL pseudopotentials 0.42 Mb ( 166, 164) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2623) G-vector shells 0.01 Mb ( 838) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.74 Mb ( 332, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.43 Mb ( 164, 2, 86) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 71.98643, renormalised to 72.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 45.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.11E-04, avg # of iterations = 5.8 total cpu time spent up to now is 20.5 secs total energy = -813.98704639 Ry Harris-Foulkes estimate = -814.02966982 Ry estimated scf accuracy < 0.07774851 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 3.9 total cpu time spent up to now is 28.1 secs total energy = -814.00025796 Ry Harris-Foulkes estimate = -814.02018100 Ry estimated scf accuracy < 0.03747620 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-05, avg # of iterations = 3.4 total cpu time spent up to now is 35.3 secs total energy = -814.00943266 Ry Harris-Foulkes estimate = -814.01018621 Ry estimated scf accuracy < 0.00178989 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 3.2 total cpu time spent up to now is 42.4 secs total energy = -814.00981474 Ry Harris-Foulkes estimate = -814.00982454 Ry estimated scf accuracy < 0.00005807 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-08, avg # of iterations = 3.5 total cpu time spent up to now is 50.4 secs total energy = -814.00983126 Ry Harris-Foulkes estimate = -814.00983083 Ry estimated scf accuracy < 0.00000077 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.8 total cpu time spent up to now is 59.2 secs total energy = -814.00983160 Ry Harris-Foulkes estimate = -814.00983160 Ry estimated scf accuracy < 0.00000003 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-11, avg # of iterations = 2.8 total cpu time spent up to now is 67.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11191 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7645 -38.7645 -38.4761 -38.4761 -38.4761 -38.4761 -38.4758 -38.4758 -38.4758 -38.4758 -9.9003 -9.9003 -9.9003 -9.9003 -9.8851 -9.8851 -9.8713 -9.8713 -9.8712 -9.8712 -9.8336 -9.8336 -9.8336 -9.8336 -9.8270 -9.8270 -9.0713 -9.0713 -9.0713 -9.0713 -9.0628 -9.0628 -9.0345 -9.0345 -9.0344 -9.0344 -8.9904 -8.9904 -8.9904 -8.9904 -8.9418 -8.9418 -8.9418 -8.9418 -8.9193 -8.9193 -8.8575 -8.8575 -8.8575 -8.8575 -2.3784 -2.3784 2.0108 2.0108 2.0192 2.0192 2.0193 2.0193 2.5201 2.5201 3.7236 3.7236 3.8076 3.8076 3.8076 3.8076 3.8374 3.8374 5.3634 5.3634 5.3634 5.3634 5.6454 5.6454 6.5604 6.5604 6.5604 6.5604 6.5636 6.5636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 11296 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7646 -38.7646 -38.4762 -38.4762 -38.4762 -38.4762 -38.4759 -38.4759 -38.4759 -38.4759 -9.8985 -9.8985 -9.8928 -9.8928 -9.8782 -9.8782 -9.8705 -9.8705 -9.8656 -9.8656 -9.8347 -9.8347 -9.8336 -9.8336 -9.8280 -9.8280 -9.0688 -9.0688 -9.0622 -9.0622 -9.0597 -9.0597 -9.0329 -9.0329 -9.0290 -9.0290 -8.9918 -8.9918 -8.9910 -8.9910 -8.9501 -8.9501 -8.9462 -8.9462 -8.9269 -8.9269 -8.8710 -8.8710 -8.8701 -8.8701 -2.2119 -2.2119 0.8141 0.8141 1.8648 1.8648 1.8787 1.8787 2.7752 2.7752 3.8313 3.8313 4.0217 4.0217 4.1026 4.1026 4.8364 4.8364 5.0962 5.0962 5.1633 5.1633 5.5232 5.5232 7.4389 7.4389 7.4510 7.4510 7.6536 7.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.9807 0.2692 0.2692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 11291 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7646 -38.7646 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8961 -9.8961 -9.8835 -9.8835 -9.8699 -9.8699 -9.8588 -9.8588 -9.8518 -9.8518 -9.8398 -9.8398 -9.8360 -9.8360 -9.8304 -9.8304 -9.0676 -9.0676 -9.0596 -9.0596 -9.0393 -9.0393 -9.0179 -9.0179 -9.0099 -9.0099 -8.9942 -8.9942 -8.9921 -8.9921 -8.9741 -8.9741 -8.9597 -8.9597 -8.9461 -8.9461 -8.8917 -8.8917 -8.8884 -8.8884 -1.7879 -1.7879 -0.3110 -0.3110 1.6882 1.6882 1.7103 1.7103 2.4450 2.4450 3.9730 3.9730 4.0788 4.0788 4.3995 4.3995 5.1045 5.1045 5.8795 5.8795 5.9645 5.9645 7.3791 7.3791 7.5186 7.5186 7.5334 7.5334 7.7591 7.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9651 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 11296 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7646 -38.7646 -38.4762 -38.4762 -38.4762 -38.4762 -38.4759 -38.4759 -38.4759 -38.4759 -9.8985 -9.8985 -9.8928 -9.8928 -9.8782 -9.8782 -9.8706 -9.8706 -9.8655 -9.8655 -9.8347 -9.8347 -9.8336 -9.8336 -9.8280 -9.8280 -9.0689 -9.0689 -9.0622 -9.0622 -9.0597 -9.0597 -9.0329 -9.0329 -9.0290 -9.0290 -8.9918 -8.9918 -8.9910 -8.9910 -8.9501 -8.9501 -8.9462 -8.9462 -8.9269 -8.9269 -8.8710 -8.8710 -8.8701 -8.8701 -2.2119 -2.2119 0.8142 0.8142 1.8648 1.8648 1.8787 1.8787 2.7752 2.7752 3.8313 3.8313 4.0217 4.0217 4.1026 4.1026 4.8363 4.8363 5.0963 5.0963 5.1633 5.1633 5.5232 5.5232 7.4389 7.4389 7.4510 7.4510 7.6536 7.6536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9807 0.9807 0.2690 0.2690 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 11322 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7646 -38.7646 -38.4762 -38.4762 -38.4762 -38.4762 -38.4760 -38.4760 -38.4760 -38.4760 -9.8943 -9.8943 -9.8935 -9.8935 -9.8763 -9.8763 -9.8670 -9.8670 -9.8669 -9.8669 -9.8343 -9.8343 -9.8342 -9.8342 -9.8284 -9.8284 -9.0662 -9.0662 -9.0636 -9.0636 -9.0528 -9.0528 -9.0351 -9.0351 -9.0285 -9.0285 -8.9953 -8.9953 -8.9888 -8.9888 -8.9490 -8.9490 -8.9479 -8.9479 -8.9288 -8.9288 -8.8794 -8.8794 -8.8730 -8.8730 -2.1537 -2.1537 0.7800 0.7800 1.6300 1.6300 1.6351 1.6351 2.7958 2.7958 3.5643 3.5643 4.3856 4.3856 4.5404 4.5404 4.5434 4.5434 5.2549 5.2549 5.6711 5.6711 5.9502 5.9502 6.9733 6.9733 6.9744 6.9744 8.6327 8.6328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 11286 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8915 -9.8915 -9.8831 -9.8831 -9.8683 -9.8683 -9.8627 -9.8627 -9.8545 -9.8545 -9.8382 -9.8382 -9.8345 -9.8345 -9.8306 -9.8306 -9.0631 -9.0631 -9.0576 -9.0576 -9.0418 -9.0418 -9.0209 -9.0209 -9.0196 -9.0196 -8.9984 -8.9984 -8.9883 -8.9883 -8.9619 -8.9619 -8.9573 -8.9573 -8.9398 -8.9398 -8.9016 -8.9016 -8.8935 -8.8935 -1.7897 -1.7897 -0.1027 -0.1027 1.2075 1.2075 1.4633 1.4633 2.8462 2.8462 3.6567 3.6567 4.1263 4.1263 4.6893 4.6893 5.5774 5.5774 6.0159 6.0159 6.3250 6.3250 6.8202 6.8202 7.4253 7.4253 7.4506 7.4506 8.1766 8.1766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 11287 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8910 -9.8910 -9.8775 -9.8775 -9.8673 -9.8673 -9.8582 -9.8582 -9.8479 -9.8479 -9.8425 -9.8425 -9.8359 -9.8359 -9.8311 -9.8311 -9.0655 -9.0655 -9.0563 -9.0563 -9.0351 -9.0351 -9.0194 -9.0194 -9.0023 -9.0023 -8.9936 -8.9936 -8.9840 -8.9840 -8.9788 -8.9788 -8.9618 -8.9618 -8.9508 -8.9508 -8.9082 -8.9082 -8.9017 -8.9017 -1.5280 -1.5280 -0.5307 -0.5307 0.9322 0.9322 1.5359 1.5359 2.9775 2.9775 3.6251 3.6251 4.4932 4.4932 4.9049 4.9049 5.5337 5.5337 5.7224 5.7224 5.8404 5.8404 7.4638 7.4638 7.8674 7.8674 8.0288 8.0288 8.3857 8.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 11282 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7646 -38.7646 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8942 -9.8942 -9.8847 -9.8847 -9.8700 -9.8700 -9.8686 -9.8686 -9.8575 -9.8575 -9.8372 -9.8372 -9.8336 -9.8336 -9.8295 -9.8295 -9.0625 -9.0625 -9.0621 -9.0621 -9.0494 -9.0494 -9.0239 -9.0239 -9.0209 -9.0209 -8.9967 -8.9967 -8.9875 -8.9875 -8.9608 -8.9608 -8.9550 -8.9550 -8.9349 -8.9349 -8.8887 -8.8887 -8.8874 -8.8874 -1.9459 -1.9459 0.1858 0.1858 1.1363 1.1363 1.7832 1.7832 3.3823 3.3823 3.4001 3.4001 4.2088 4.2088 4.3969 4.3969 4.7109 4.7109 5.7787 5.7787 6.0025 6.0025 6.4645 6.4645 7.0828 7.0828 7.7614 7.7614 8.7800 8.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 11291 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7646 -38.7646 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8962 -9.8962 -9.8835 -9.8835 -9.8699 -9.8699 -9.8588 -9.8588 -9.8517 -9.8517 -9.8398 -9.8398 -9.8360 -9.8360 -9.8304 -9.8304 -9.0676 -9.0676 -9.0597 -9.0597 -9.0393 -9.0393 -9.0179 -9.0179 -9.0099 -9.0099 -8.9941 -8.9941 -8.9920 -8.9920 -8.9741 -8.9741 -8.9597 -8.9597 -8.9461 -8.9461 -8.8917 -8.8917 -8.8884 -8.8884 -1.7879 -1.7879 -0.3109 -0.3109 1.6882 1.6882 1.7103 1.7103 2.4450 2.4450 3.9730 3.9730 4.0788 4.0788 4.3995 4.3995 5.1046 5.1046 5.8795 5.8795 5.9645 5.9645 7.3792 7.3792 7.5186 7.5186 7.5334 7.5334 7.7591 7.7591 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9651 0.9651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 11286 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8915 -9.8915 -9.8831 -9.8831 -9.8683 -9.8683 -9.8626 -9.8626 -9.8545 -9.8545 -9.8382 -9.8382 -9.8345 -9.8345 -9.8306 -9.8306 -9.0631 -9.0631 -9.0576 -9.0576 -9.0418 -9.0418 -9.0209 -9.0209 -9.0196 -9.0196 -8.9984 -8.9984 -8.9882 -8.9882 -8.9619 -8.9619 -8.9573 -8.9573 -8.9398 -8.9398 -8.9016 -8.9016 -8.8935 -8.8935 -1.7897 -1.7897 -0.1026 -0.1026 1.2075 1.2075 1.4633 1.4633 2.8462 2.8462 3.6567 3.6567 4.1263 4.1263 4.6893 4.6893 5.5774 5.5774 6.0159 6.0159 6.3250 6.3250 6.8202 6.8202 7.4253 7.4253 7.4506 7.4506 8.1766 8.1766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 11274 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7647 -38.7647 -38.7647 -38.7647 -38.4761 -38.4761 -38.4761 -38.4761 -38.4760 -38.4760 -38.4760 -38.4760 -9.8852 -9.8852 -9.8849 -9.8849 -9.8569 -9.8569 -9.8558 -9.8558 -9.8554 -9.8554 -9.8385 -9.8385 -9.8363 -9.8363 -9.8340 -9.8340 -9.0536 -9.0536 -9.0514 -9.0514 -9.0390 -9.0390 -9.0282 -9.0282 -9.0105 -9.0105 -8.9994 -8.9994 -8.9900 -8.9900 -8.9646 -8.9646 -8.9538 -8.9538 -8.9357 -8.9357 -8.9281 -8.9281 -8.9080 -8.9080 -1.4991 -1.4991 -0.4839 -0.4839 1.2401 1.2401 1.2420 1.2420 2.4308 2.4308 2.7520 2.7520 5.6841 5.6841 5.7875 5.7875 5.7896 5.7896 6.4751 6.4751 6.7474 6.7474 7.3667 7.3667 7.5923 7.5924 7.6322 7.6322 7.9736 7.9736 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 11262 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7647 -38.7647 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8859 -9.8859 -9.8777 -9.8777 -9.8599 -9.8599 -9.8566 -9.8566 -9.8468 -9.8468 -9.8424 -9.8424 -9.8369 -9.8369 -9.8333 -9.8333 -9.0610 -9.0610 -9.0454 -9.0454 -9.0352 -9.0352 -9.0279 -9.0279 -9.0026 -9.0026 -8.9964 -8.9964 -8.9837 -8.9837 -8.9685 -8.9685 -8.9560 -8.9560 -8.9414 -8.9414 -8.9350 -8.9350 -8.9176 -8.9176 -1.1321 -1.1321 -0.8954 -0.8954 0.8101 0.8101 1.2748 1.2748 2.6236 2.6236 3.2929 3.2929 5.1880 5.1880 5.5707 5.5707 5.6536 5.6536 6.0427 6.0427 7.3345 7.3345 7.7075 7.7076 7.8559 7.8560 7.8805 7.8805 8.2024 8.2025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0564 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 11287 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8911 -9.8911 -9.8775 -9.8775 -9.8673 -9.8673 -9.8582 -9.8582 -9.8479 -9.8479 -9.8425 -9.8425 -9.8359 -9.8359 -9.8311 -9.8311 -9.0655 -9.0655 -9.0563 -9.0563 -9.0351 -9.0351 -9.0194 -9.0194 -9.0023 -9.0023 -8.9935 -8.9935 -8.9840 -8.9840 -8.9787 -8.9787 -8.9618 -8.9618 -8.9508 -8.9508 -8.9082 -8.9082 -8.9018 -8.9018 -1.5280 -1.5280 -0.5307 -0.5307 0.9322 0.9322 1.5359 1.5359 2.9775 2.9775 3.6251 3.6251 4.4931 4.4931 4.9049 4.9049 5.5337 5.5337 5.7224 5.7224 5.8404 5.8404 7.4638 7.4638 7.8674 7.8674 8.0288 8.0288 8.3857 8.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 11286 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8916 -9.8916 -9.8831 -9.8831 -9.8683 -9.8683 -9.8627 -9.8627 -9.8545 -9.8545 -9.8382 -9.8382 -9.8345 -9.8345 -9.8306 -9.8306 -9.0631 -9.0631 -9.0576 -9.0576 -9.0418 -9.0418 -9.0209 -9.0209 -9.0196 -9.0196 -8.9984 -8.9984 -8.9883 -8.9883 -8.9619 -8.9619 -8.9573 -8.9573 -8.9398 -8.9398 -8.9016 -8.9016 -8.8935 -8.8935 -1.7897 -1.7897 -0.1026 -0.1026 1.2075 1.2075 1.4633 1.4633 2.8461 2.8461 3.6567 3.6567 4.1263 4.1263 4.6893 4.6893 5.5774 5.5774 6.0159 6.0159 6.3250 6.3250 6.8202 6.8202 7.4253 7.4253 7.4506 7.4506 8.1766 8.1766 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0000 ( 11282 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7646 -38.7646 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8943 -9.8943 -9.8847 -9.8847 -9.8700 -9.8700 -9.8686 -9.8686 -9.8574 -9.8574 -9.8372 -9.8372 -9.8336 -9.8336 -9.8295 -9.8295 -9.0626 -9.0626 -9.0621 -9.0621 -9.0494 -9.0494 -9.0239 -9.0239 -9.0209 -9.0209 -8.9967 -8.9967 -8.9875 -8.9875 -8.9608 -8.9608 -8.9550 -8.9550 -8.9350 -8.9350 -8.8887 -8.8887 -8.8874 -8.8874 -1.9459 -1.9459 0.1858 0.1858 1.1363 1.1363 1.7832 1.7832 3.3823 3.3823 3.4001 3.4001 4.2088 4.2088 4.3969 4.3969 4.7109 4.7109 5.7787 5.7787 6.0025 6.0025 6.4645 6.4645 7.0828 7.0828 7.7614 7.7614 8.7800 8.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 11289 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7647 -38.7647 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8862 -9.8862 -9.8768 -9.8768 -9.8645 -9.8645 -9.8595 -9.8595 -9.8476 -9.8476 -9.8415 -9.8415 -9.8363 -9.8363 -9.8318 -9.8318 -9.0645 -9.0645 -9.0476 -9.0476 -9.0369 -9.0369 -9.0233 -9.0233 -9.0076 -9.0076 -8.9963 -8.9963 -8.9803 -8.9803 -8.9661 -8.9661 -8.9634 -8.9634 -8.9422 -8.9422 -8.9249 -8.9249 -8.9128 -8.9128 -1.3734 -1.3734 -0.6117 -0.6117 0.8244 0.8244 1.1588 1.1588 3.3556 3.3556 3.4732 3.4732 4.0647 4.0647 5.1437 5.1437 6.0000 6.0000 6.1446 6.1446 6.8024 6.8024 7.1368 7.1368 7.5452 7.5452 8.0333 8.0333 8.4333 8.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6085 0.6085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 11287 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7648 -38.7648 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8911 -9.8911 -9.8775 -9.8775 -9.8673 -9.8673 -9.8582 -9.8582 -9.8479 -9.8479 -9.8425 -9.8425 -9.8359 -9.8359 -9.8311 -9.8311 -9.0655 -9.0655 -9.0563 -9.0563 -9.0351 -9.0351 -9.0194 -9.0194 -9.0023 -9.0023 -8.9935 -8.9935 -8.9839 -8.9839 -8.9787 -8.9787 -8.9618 -8.9618 -8.9509 -8.9509 -8.9082 -8.9082 -8.9018 -8.9018 -1.5280 -1.5280 -0.5307 -0.5307 0.9322 0.9322 1.5359 1.5359 2.9775 2.9775 3.6251 3.6251 4.4932 4.4932 4.9049 4.9049 5.5337 5.5337 5.7224 5.7224 5.8404 5.8404 7.4638 7.4638 7.8674 7.8674 8.0287 8.0287 8.3857 8.3857 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 11289 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7647 -38.7647 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8862 -9.8862 -9.8768 -9.8768 -9.8645 -9.8645 -9.8595 -9.8595 -9.8476 -9.8476 -9.8415 -9.8415 -9.8363 -9.8363 -9.8318 -9.8318 -9.0645 -9.0645 -9.0476 -9.0476 -9.0369 -9.0369 -9.0233 -9.0233 -9.0076 -9.0076 -8.9963 -8.9963 -8.9803 -8.9803 -8.9660 -8.9660 -8.9634 -8.9634 -8.9422 -8.9422 -8.9249 -8.9249 -8.9129 -8.9129 -1.3734 -1.3734 -0.6117 -0.6117 0.8244 0.8244 1.1588 1.1588 3.3556 3.3556 3.4732 3.4732 4.0647 4.0647 5.1437 5.1437 6.0000 6.0000 6.1446 6.1446 6.8024 6.8024 7.1368 7.1368 7.5452 7.5452 8.0333 8.0333 8.4333 8.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6084 0.6084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 11262 PWs) bands (ev): -71.8241 -71.8241 -71.8241 -71.8241 -38.7647 -38.7647 -38.7647 -38.7647 -38.4762 -38.4762 -38.4761 -38.4761 -38.4760 -38.4760 -38.4759 -38.4759 -9.8859 -9.8859 -9.8776 -9.8776 -9.8599 -9.8599 -9.8566 -9.8566 -9.8468 -9.8468 -9.8424 -9.8424 -9.8369 -9.8369 -9.8333 -9.8333 -9.0610 -9.0610 -9.0454 -9.0454 -9.0352 -9.0352 -9.0279 -9.0279 -9.0026 -9.0026 -8.9965 -8.9965 -8.9836 -8.9836 -8.9685 -8.9685 -8.9560 -8.9560 -8.9413 -8.9413 -8.9350 -8.9350 -8.9176 -8.9176 -1.1322 -1.1322 -0.8954 -0.8954 0.8101 0.8101 1.2748 1.2748 2.6236 2.6236 3.2929 3.2929 5.1880 5.1880 5.5707 5.5707 5.6536 5.6536 6.0427 6.0427 7.3345 7.3345 7.7075 7.7076 7.8559 7.8560 7.8805 7.8805 8.2024 8.2024 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0564 0.0564 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1497 ev ! total energy = -814.00983161 Ry Harris-Foulkes estimate = -814.00983161 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -464.94325681 Ry hartree contribution = 262.56456806 Ry xc contribution = -219.08903297 Ry ewald contribution = -392.54170470 Ry smearing contrib. (-TS) = -0.00040519 Ry convergence has been achieved in 7 iterations Writing output data file MgIn2.save init_run : 2.32s CPU 2.42s WALL ( 1 calls) electrons : 62.63s CPU 63.34s WALL ( 1 calls) Called by init_run: wfcinit : 2.00s CPU 2.06s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 54.21s CPU 54.79s WALL ( 8 calls) sum_band : 7.74s CPU 7.85s WALL ( 8 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.08s CPU 0.09s WALL ( 8 calls) newd : 0.54s CPU 0.55s WALL ( 8 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 323 calls) cegterg : 53.09s CPU 53.65s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.74s CPU 0.73s WALL ( 152 calls) addusdens : 0.30s CPU 0.32s WALL ( 8 calls) Called by *egterg: h_psi : 34.28s CPU 34.73s WALL ( 780 calls) s_psi : 1.12s CPU 1.16s WALL ( 780 calls) g_psi : 0.03s CPU 0.04s WALL ( 609 calls) cdiaghg : 14.72s CPU 14.70s WALL ( 742 calls) cegterg:over : 1.99s CPU 1.90s WALL ( 609 calls) cegterg:upda : 1.13s CPU 1.28s WALL ( 609 calls) cegterg:last : 0.42s CPU 0.44s WALL ( 152 calls) cdiaghg:chol : 0.57s CPU 0.62s WALL ( 742 calls) cdiaghg:inve : 0.40s CPU 0.42s WALL ( 742 calls) cdiaghg:para : 0.73s CPU 0.93s WALL ( 1484 calls) Called by h_psi: h_psi:vloc : 31.41s CPU 31.90s WALL ( 780 calls) h_psi:vnl : 2.80s CPU 2.74s WALL ( 780 calls) add_vuspsi : 1.28s CPU 1.36s WALL ( 780 calls) General routines calbec : 2.00s CPU 1.85s WALL ( 932 calls) fft : 0.25s CPU 0.23s WALL ( 242 calls) ffts : 0.03s CPU 0.04s WALL ( 64 calls) fftw : 35.46s CPU 35.90s WALL ( 169096 calls) interpolate : 0.12s CPU 0.11s WALL ( 64 calls) Parallel routines fft_scatter : 23.40s CPU 23.74s WALL ( 169402 calls) PWSCF : 1m10.69s CPU 1m12.74s WALL This run was terminated on: 3: 5:32 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=