Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:59:15 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 83 68 19 3007 2257 333 Max 84 69 20 3012 2269 337 Sum 3001 2479 685 108307 81451 12039 bravais-lattice index = 14 lattice parameter (alat) = 11.5818 a.u. unit-cell volume = 1098.5455 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 11.581843 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 PseudoPot. # 4 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 PseudoPot. # 5 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 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) H 1.00 1.00790 H( 1.00) N 5.00 14.00670 N( 1.00) F 7.00 18.99840 F( 1.00) In 13.00 114.81800 In( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: 108307 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 81451 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.88 Mb ( 586, 98) NL pseudopotentials 0.79 Mb ( 293, 176) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3008) G-vector shells 0.00 Mb ( 629) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.51 Mb ( 586, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.53 Mb ( 176, 2, 98) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 81.99069, renormalised to 82.00000 Starting wfc are 108 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 73.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 13.4 secs total energy = -576.53899874 Ry Harris-Foulkes estimate = -579.66488143 Ry estimated scf accuracy < 4.58136697 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-03, avg # of iterations = 2.3 total cpu time spent up to now is 21.1 secs total energy = -577.49723627 Ry Harris-Foulkes estimate = -578.56150762 Ry estimated scf accuracy < 1.88022178 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-03, avg # of iterations = 2.4 total cpu time spent up to now is 28.8 secs total energy = -577.97134902 Ry Harris-Foulkes estimate = -578.06983213 Ry estimated scf accuracy < 0.20115898 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 4.3 total cpu time spent up to now is 37.2 secs total energy = -578.01248930 Ry Harris-Foulkes estimate = -578.01371054 Ry estimated scf accuracy < 0.00531228 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-06, avg # of iterations = 8.3 total cpu time spent up to now is 47.2 secs total energy = -578.01303231 Ry Harris-Foulkes estimate = -578.01308498 Ry estimated scf accuracy < 0.00011371 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 3.7 total cpu time spent up to now is 55.8 secs total energy = -578.01306136 Ry Harris-Foulkes estimate = -578.01306057 Ry estimated scf accuracy < 0.00000352 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-09, avg # of iterations = 2.2 total cpu time spent up to now is 64.1 secs total energy = -578.01306205 Ry Harris-Foulkes estimate = -578.01306221 Ry estimated scf accuracy < 0.00000094 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 71.1 secs total energy = -578.01306215 Ry Harris-Foulkes estimate = -578.01306215 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-11, avg # of iterations = 3.3 total cpu time spent up to now is 80.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10081 PWs) bands (ev): -46.2853 -46.2853 -22.7300 -22.7300 -22.7006 -22.7006 -19.3036 -19.3036 -19.1085 -19.1085 -19.0749 -19.0749 -19.0749 -19.0749 -18.9951 -18.9951 -18.9951 -18.9951 -18.1906 -18.1906 -18.0347 -18.0347 -18.0347 -18.0347 -10.3888 -10.3888 -10.3888 -10.3888 -10.3479 -10.3479 -10.2929 -10.2929 -10.2767 -10.2767 -10.2767 -10.2767 -10.2237 -10.2237 -10.2237 -10.2237 -9.4877 -9.4877 -9.4479 -9.4479 -9.4479 -9.4479 -3.4510 -3.4510 -1.6817 -1.6817 -1.6168 -1.6168 -1.6168 -1.6168 -0.7191 -0.7191 -0.7191 -0.7191 -0.6784 -0.6784 -0.0288 -0.0288 -0.0288 -0.0288 0.0001 0.0001 0.0153 0.0153 0.0794 0.0794 0.0794 0.0794 0.3877 0.3877 0.3877 0.3877 0.4173 0.4173 0.4521 0.4521 0.4521 0.4521 6.0324 6.0324 10.4289 10.4289 10.7123 10.7123 10.9014 10.9014 10.9014 10.9014 12.0786 12.0786 12.0786 12.0786 12.5113 12.5113 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 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 k = 0.0000 0.0000 0.2449 ( 10141 PWs) bands (ev): -46.2853 -46.2853 -22.7262 -22.7262 -22.7024 -22.7024 -19.3245 -19.3245 -19.1232 -19.1232 -19.1041 -19.1041 -19.0579 -19.0579 -18.9666 -18.9666 -18.9619 -18.9619 -18.1995 -18.1995 -18.0451 -18.0451 -18.0395 -18.0395 -10.3760 -10.3760 -10.3757 -10.3757 -10.3341 -10.3341 -10.2954 -10.2954 -10.2804 -10.2804 -10.2742 -10.2742 -10.2286 -10.2286 -10.2235 -10.2235 -9.4903 -9.4903 -9.4502 -9.4502 -9.4484 -9.4484 -3.3589 -3.3589 -1.7241 -1.7241 -1.5795 -1.5795 -1.5429 -1.5429 -0.7088 -0.7088 -0.6709 -0.6709 -0.6395 -0.6395 -0.1250 -0.1250 -0.0945 -0.0945 -0.0791 -0.0791 0.0118 0.0118 0.0256 0.0256 0.0481 0.0481 0.3057 0.3057 0.3068 0.3068 0.4033 0.4033 0.4108 0.4108 0.4393 0.4393 6.3995 6.3995 9.9260 9.9260 10.9424 10.9424 11.0547 11.0547 11.0940 11.0940 12.0771 12.0771 12.0773 12.0774 12.2828 12.2828 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 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 k = 0.0000 0.0000 0.4899 ( 10152 PWs) bands (ev): -46.2853 -46.2853 -22.7172 -22.7172 -22.7081 -22.7081 -19.3522 -19.3522 -19.1476 -19.1476 -19.1335 -19.1335 -19.0222 -19.0222 -18.9332 -18.9332 -18.9260 -18.9260 -18.2149 -18.2149 -18.0616 -18.0616 -18.0473 -18.0473 -10.3628 -10.3628 -10.3509 -10.3509 -10.3055 -10.3055 -10.2884 -10.2884 -10.2871 -10.2871 -10.2709 -10.2709 -10.2389 -10.2389 -10.2326 -10.2326 -9.4945 -9.4945 -9.4541 -9.4541 -9.4492 -9.4492 -3.1816 -3.1816 -1.8729 -1.8729 -1.4439 -1.4439 -1.4021 -1.4021 -0.6520 -0.6520 -0.5431 -0.5431 -0.5173 -0.5173 -0.4372 -0.4372 -0.2769 -0.2769 -0.2699 -0.2699 0.0141 0.0141 0.0265 0.0265 0.0960 0.0960 0.1079 0.1079 0.1182 0.1182 0.3171 0.3171 0.4248 0.4248 0.4515 0.4515 7.1969 7.1969 9.0804 9.0804 10.9488 10.9488 11.3173 11.3173 11.4271 11.4271 12.0592 12.0592 12.0604 12.0604 12.7365 12.7365 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 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 k = 0.0000 0.2309-0.0816 ( 10141 PWs) bands (ev): -46.2853 -46.2853 -22.7262 -22.7262 -22.7024 -22.7024 -19.3245 -19.3245 -19.1232 -19.1232 -19.1041 -19.1041 -19.0579 -19.0579 -18.9666 -18.9666 -18.9619 -18.9619 -18.1995 -18.1995 -18.0451 -18.0451 -18.0395 -18.0395 -10.3760 -10.3760 -10.3757 -10.3757 -10.3341 -10.3341 -10.2954 -10.2954 -10.2804 -10.2804 -10.2742 -10.2742 -10.2286 -10.2286 -10.2235 -10.2235 -9.4903 -9.4903 -9.4502 -9.4502 -9.4484 -9.4484 -3.3589 -3.3589 -1.7241 -1.7241 -1.5795 -1.5795 -1.5429 -1.5429 -0.7088 -0.7088 -0.6709 -0.6709 -0.6395 -0.6395 -0.1250 -0.1250 -0.0945 -0.0945 -0.0791 -0.0791 0.0118 0.0118 0.0256 0.0256 0.0481 0.0481 0.3057 0.3057 0.3068 0.3068 0.4033 0.4033 0.4108 0.4108 0.4393 0.4393 6.3995 6.3995 9.9260 9.9260 10.9424 10.9424 11.0547 11.0547 11.0940 11.0940 12.0771 12.0771 12.0773 12.0773 12.2828 12.2828 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 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 k = 0.0000 0.2309 0.1633 ( 10173 PWs) bands (ev): -46.2853 -46.2853 -22.7252 -22.7252 -22.7027 -22.7027 -19.3180 -19.3180 -19.1158 -19.1158 -19.0936 -19.0936 -19.0771 -19.0771 -18.9941 -18.9941 -18.9450 -18.9450 -18.1988 -18.1988 -18.0478 -18.0478 -18.0348 -18.0348 -10.3762 -10.3762 -10.3655 -10.3655 -10.3316 -10.3316 -10.2983 -10.2983 -10.2783 -10.2783 -10.2752 -10.2752 -10.2283 -10.2283 -10.2249 -10.2249 -9.4911 -9.4911 -9.4517 -9.4517 -9.4494 -9.4494 -3.3337 -3.3337 -1.6468 -1.6468 -1.5817 -1.5817 -1.5799 -1.5799 -0.7506 -0.7506 -0.6337 -0.6337 -0.6047 -0.6047 -0.1811 -0.1811 -0.0662 -0.0662 -0.0614 -0.0614 -0.0321 -0.0321 0.0158 0.0158 0.0522 0.0522 0.2659 0.2659 0.3093 0.3093 0.3273 0.3273 0.3931 0.3931 0.4381 0.4381 6.5134 6.5134 9.9980 9.9980 10.7682 10.7682 10.8818 10.8818 11.5156 11.5156 11.7465 11.7465 11.9185 11.9185 12.4049 12.4049 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 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 k = 0.0000 0.2309 0.4082 ( 10173 PWs) bands (ev): -46.2853 -46.2853 -22.7189 -22.7189 -22.7061 -22.7061 -19.3242 -19.3242 -19.1362 -19.1362 -19.1129 -19.1129 -19.0511 -19.0511 -18.9643 -18.9643 -18.9525 -18.9525 -18.2038 -18.2038 -18.0522 -18.0522 -18.0407 -18.0407 -10.3612 -10.3612 -10.3466 -10.3466 -10.3080 -10.3080 -10.2981 -10.2981 -10.2810 -10.2810 -10.2724 -10.2724 -10.2368 -10.2368 -10.2309 -10.2309 -9.4948 -9.4948 -9.4566 -9.4566 -9.4510 -9.4510 -3.1944 -3.1944 -1.7286 -1.7286 -1.5106 -1.5106 -1.4280 -1.4280 -0.7457 -0.7457 -0.5248 -0.5248 -0.4943 -0.4943 -0.4047 -0.4047 -0.2276 -0.2276 -0.1314 -0.1314 -0.0513 -0.0513 0.0076 0.0076 0.0259 0.0259 0.0870 0.0870 0.1740 0.1740 0.2910 0.2910 0.3601 0.3601 0.4190 0.4190 7.1573 7.1573 9.5007 9.5007 10.5506 10.5506 10.9580 10.9580 11.4645 11.4645 12.0481 12.0481 12.2579 12.2579 12.5970 12.5970 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 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 k = 0.0000 0.2309-0.5715 ( 10175 PWs) bands (ev): -46.2853 -46.2853 -22.7129 -22.7129 -22.7110 -22.7110 -19.3351 -19.3351 -19.1433 -19.1433 -19.1211 -19.1211 -19.0349 -19.0349 -18.9697 -18.9697 -18.9293 -18.9293 -18.2089 -18.2089 -18.0571 -18.0571 -18.0437 -18.0437 -10.3553 -10.3553 -10.3408 -10.3408 -10.3027 -10.3027 -10.2912 -10.2912 -10.2762 -10.2762 -10.2705 -10.2705 -10.2432 -10.2432 -10.2382 -10.2382 -9.4963 -9.4963 -9.4575 -9.4575 -9.4518 -9.4518 -3.1269 -3.1269 -1.7965 -1.7965 -1.4433 -1.4433 -1.3848 -1.3848 -0.6382 -0.6382 -0.6215 -0.6215 -0.4679 -0.4679 -0.3699 -0.3699 -0.2985 -0.2985 -0.2830 -0.2830 -0.0529 -0.0529 -0.0244 -0.0244 0.0423 0.0423 0.0670 0.0670 0.1795 0.1795 0.2686 0.2686 0.2938 0.2938 0.4281 0.4281 7.5400 7.5400 9.1402 9.1402 10.2917 10.2917 11.2205 11.2205 11.3647 11.3647 12.3131 12.3131 12.5028 12.5028 13.1166 13.1166 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 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 k = 0.0000 0.2309-0.3266 ( 10157 PWs) bands (ev): -46.2853 -46.2853 -22.7210 -22.7210 -22.7051 -22.7051 -19.3349 -19.3349 -19.1417 -19.1417 -19.0897 -19.0897 -19.0720 -19.0720 -18.9636 -18.9636 -18.9293 -18.9293 -18.2068 -18.2068 -18.0556 -18.0556 -18.0399 -18.0399 -10.3629 -10.3629 -10.3590 -10.3590 -10.3149 -10.3149 -10.2972 -10.2972 -10.2814 -10.2814 -10.2729 -10.2729 -10.2347 -10.2347 -10.2280 -10.2280 -9.4934 -9.4934 -9.4534 -9.4534 -9.4503 -9.4503 -3.2411 -3.2411 -1.7470 -1.7470 -1.5604 -1.5604 -1.4345 -1.4345 -0.7086 -0.7086 -0.6036 -0.6036 -0.5458 -0.5458 -0.3541 -0.3541 -0.1448 -0.1448 -0.1158 -0.1158 -0.0681 -0.0681 -0.0060 -0.0060 0.0728 0.0728 0.1611 0.1611 0.2842 0.2842 0.3024 0.3024 0.3578 0.3578 0.4281 0.4281 6.9096 6.9096 9.6245 9.6245 10.4516 10.4516 11.3085 11.3085 11.3942 11.3942 12.0114 12.0114 12.3306 12.3306 12.4985 12.4985 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 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 k = 0.0000 0.4619-0.1633 ( 10152 PWs) bands (ev): -46.2853 -46.2853 -22.7172 -22.7172 -22.7081 -22.7081 -19.3522 -19.3522 -19.1476 -19.1476 -19.1335 -19.1335 -19.0222 -19.0222 -18.9332 -18.9332 -18.9260 -18.9260 -18.2149 -18.2149 -18.0616 -18.0616 -18.0473 -18.0473 -10.3628 -10.3628 -10.3509 -10.3509 -10.3055 -10.3055 -10.2884 -10.2884 -10.2871 -10.2871 -10.2709 -10.2709 -10.2389 -10.2389 -10.2326 -10.2326 -9.4945 -9.4945 -9.4541 -9.4541 -9.4492 -9.4492 -3.1816 -3.1816 -1.8729 -1.8729 -1.4439 -1.4439 -1.4021 -1.4021 -0.6520 -0.6520 -0.5431 -0.5431 -0.5173 -0.5173 -0.4372 -0.4372 -0.2769 -0.2769 -0.2699 -0.2699 0.0141 0.0141 0.0265 0.0265 0.0960 0.0960 0.1079 0.1079 0.1182 0.1182 0.3171 0.3171 0.4248 0.4248 0.4515 0.4515 7.1969 7.1969 9.0804 9.0804 10.9488 10.9488 11.3173 11.3173 11.4271 11.4271 12.0592 12.0592 12.0604 12.0604 12.7365 12.7365 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 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 k = 0.0000 0.4619 0.0816 ( 10173 PWs) bands (ev): -46.2853 -46.2853 -22.7189 -22.7189 -22.7061 -22.7061 -19.3242 -19.3242 -19.1362 -19.1362 -19.1129 -19.1129 -19.0511 -19.0511 -18.9643 -18.9643 -18.9525 -18.9525 -18.2038 -18.2038 -18.0522 -18.0522 -18.0407 -18.0407 -10.3612 -10.3612 -10.3466 -10.3466 -10.3080 -10.3080 -10.2981 -10.2981 -10.2810 -10.2810 -10.2724 -10.2724 -10.2368 -10.2368 -10.2309 -10.2309 -9.4948 -9.4948 -9.4566 -9.4566 -9.4510 -9.4510 -3.1944 -3.1944 -1.7286 -1.7286 -1.5106 -1.5106 -1.4280 -1.4280 -0.7457 -0.7457 -0.5248 -0.5248 -0.4943 -0.4943 -0.4047 -0.4047 -0.2276 -0.2276 -0.1314 -0.1314 -0.0513 -0.0513 0.0076 0.0076 0.0259 0.0259 0.0870 0.0870 0.1740 0.1740 0.2910 0.2910 0.3601 0.3601 0.4190 0.4190 7.1573 7.1573 9.5007 9.5007 10.5506 10.5506 10.9580 10.9580 11.4645 11.4645 12.0481 12.0481 12.2579 12.2579 12.5970 12.5970 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 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 k = 0.0000 0.4619 0.3266 ( 10194 PWs) bands (ev): -46.2853 -46.2853 -22.7174 -22.7174 -22.7060 -22.7060 -19.2746 -19.2746 -19.1149 -19.1149 -19.0996 -19.0996 -19.0806 -19.0806 -19.0128 -19.0128 -18.9925 -18.9925 -18.1916 -18.1916 -18.0406 -18.0406 -18.0348 -18.0348 -10.3583 -10.3583 -10.3251 -10.3251 -10.3055 -10.3055 -10.3034 -10.3034 -10.2806 -10.2806 -10.2677 -10.2677 -10.2427 -10.2427 -10.2313 -10.2313 -9.4969 -9.4969 -9.4641 -9.4641 -9.4519 -9.4519 -3.1481 -3.1481 -1.5631 -1.5631 -1.5143 -1.5143 -1.4217 -1.4217 -0.8179 -0.8179 -0.4664 -0.4664 -0.4057 -0.4057 -0.3790 -0.3790 -0.1667 -0.1667 -0.1368 -0.1368 -0.1245 -0.1245 -0.1158 -0.1158 -0.0149 -0.0149 0.0170 0.0170 0.0661 0.0661 0.0870 0.0870 0.3889 0.3889 0.4321 0.4321 7.4839 7.4839 9.5488 9.5488 10.7443 10.7443 10.8334 10.8334 10.8874 10.8874 11.5034 11.5034 12.7237 12.7237 13.0226 13.0227 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 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 k = 0.0000 0.4619-0.6532 ( 10173 PWs) bands (ev): -46.2853 -46.2853 -22.7143 -22.7143 -22.7084 -22.7084 -19.2876 -19.2876 -19.1179 -19.1179 -19.0864 -19.0864 -19.0688 -19.0688 -19.0464 -19.0464 -18.9634 -18.9634 -18.1945 -18.1945 -18.0426 -18.0426 -18.0375 -18.0375 -10.3533 -10.3533 -10.3272 -10.3272 -10.2985 -10.2985 -10.2948 -10.2948 -10.2801 -10.2801 -10.2642 -10.2642 -10.2508 -10.2508 -10.2349 -10.2349 -9.4978 -9.4978 -9.4644 -9.4644 -9.4526 -9.4526 -3.1061 -3.1061 -1.6136 -1.6136 -1.4714 -1.4714 -1.3925 -1.3925 -0.7789 -0.7789 -0.5691 -0.5691 -0.3353 -0.3353 -0.2783 -0.2783 -0.2451 -0.2451 -0.2368 -0.2368 -0.1861 -0.1861 -0.1390 -0.1390 -0.0002 -0.0002 0.0406 0.0406 0.0593 0.0593 0.1185 0.1185 0.3437 0.3437 0.4139 0.4139 7.7488 7.7488 9.5778 9.5778 9.8821 9.8821 10.9029 10.9029 11.1037 11.1037 12.1347 12.1347 12.8786 12.8786 13.0982 13.0983 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 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 k = 0.0000 0.4619-0.4082 ( 10175 PWs) bands (ev): -46.2853 -46.2853 -22.7129 -22.7129 -22.7110 -22.7110 -19.3351 -19.3351 -19.1433 -19.1433 -19.1211 -19.1211 -19.0349 -19.0349 -18.9697 -18.9697 -18.9293 -18.9293 -18.2089 -18.2089 -18.0571 -18.0571 -18.0437 -18.0437 -10.3553 -10.3553 -10.3408 -10.3408 -10.3027 -10.3027 -10.2912 -10.2912 -10.2762 -10.2762 -10.2705 -10.2705 -10.2432 -10.2432 -10.2382 -10.2382 -9.4963 -9.4963 -9.4575 -9.4575 -9.4518 -9.4518 -3.1269 -3.1269 -1.7965 -1.7965 -1.4433 -1.4433 -1.3848 -1.3848 -0.6382 -0.6382 -0.6215 -0.6215 -0.4679 -0.4679 -0.3699 -0.3699 -0.2985 -0.2985 -0.2830 -0.2830 -0.0529 -0.0529 -0.0244 -0.0244 0.0423 0.0423 0.0670 0.0670 0.1795 0.1795 0.2686 0.2686 0.2938 0.2938 0.4281 0.4281 7.5400 7.5400 9.1402 9.1402 10.2917 10.2917 11.2205 11.2205 11.3647 11.3647 12.3131 12.3131 12.5028 12.5028 13.1168 13.1168 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 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 k = 0.2000 0.3464-0.2449 ( 10173 PWs) bands (ev): -46.2853 -46.2853 -22.7189 -22.7189 -22.7061 -22.7061 -19.3242 -19.3242 -19.1362 -19.1362 -19.1129 -19.1129 -19.0511 -19.0511 -18.9643 -18.9643 -18.9525 -18.9525 -18.2038 -18.2038 -18.0522 -18.0522 -18.0407 -18.0407 -10.3612 -10.3612 -10.3466 -10.3466 -10.3080 -10.3080 -10.2981 -10.2981 -10.2810 -10.2810 -10.2724 -10.2724 -10.2368 -10.2368 -10.2309 -10.2309 -9.4948 -9.4948 -9.4566 -9.4566 -9.4510 -9.4510 -3.1944 -3.1944 -1.7286 -1.7286 -1.5106 -1.5106 -1.4280 -1.4280 -0.7457 -0.7457 -0.5248 -0.5248 -0.4943 -0.4943 -0.4047 -0.4047 -0.2276 -0.2276 -0.1314 -0.1314 -0.0513 -0.0513 0.0076 0.0076 0.0259 0.0259 0.0870 0.0870 0.1740 0.1740 0.2910 0.2910 0.3601 0.3601 0.4190 0.4190 7.1573 7.1573 9.5007 9.5007 10.5506 10.5506 10.9580 10.9580 11.4645 11.4645 12.0481 12.0481 12.2579 12.2579 12.5970 12.5970 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 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 k = 0.2000 0.3464-0.0000 ( 10157 PWs) bands (ev): -46.2853 -46.2853 -22.7210 -22.7210 -22.7051 -22.7051 -19.3349 -19.3349 -19.1417 -19.1417 -19.0897 -19.0897 -19.0720 -19.0720 -18.9636 -18.9636 -18.9293 -18.9293 -18.2068 -18.2068 -18.0556 -18.0556 -18.0399 -18.0399 -10.3629 -10.3629 -10.3590 -10.3590 -10.3149 -10.3149 -10.2972 -10.2972 -10.2814 -10.2814 -10.2729 -10.2729 -10.2347 -10.2347 -10.2280 -10.2280 -9.4934 -9.4934 -9.4534 -9.4534 -9.4503 -9.4503 -3.2411 -3.2411 -1.7470 -1.7470 -1.5604 -1.5604 -1.4345 -1.4345 -0.7086 -0.7086 -0.6036 -0.6036 -0.5458 -0.5458 -0.3541 -0.3541 -0.1448 -0.1448 -0.1158 -0.1158 -0.0681 -0.0681 -0.0060 -0.0060 0.0728 0.0728 0.1611 0.1611 0.2842 0.2842 0.3024 0.3024 0.3578 0.3578 0.4281 0.4281 6.9096 6.9096 9.6245 9.6245 10.4516 10.4516 11.3085 11.3085 11.3942 11.3942 12.0114 12.0114 12.3306 12.3306 12.4985 12.4985 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 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 k = 0.2000 0.3464-0.7348 ( 10194 PWs) bands (ev): -46.2853 -46.2853 -22.7140 -22.7140 -22.7092 -22.7092 -19.3090 -19.3090 -19.1265 -19.1265 -19.0903 -19.0903 -19.0726 -19.0726 -19.0156 -19.0156 -18.9425 -18.9425 -18.2003 -18.2003 -18.0498 -18.0498 -18.0380 -18.0380 -10.3523 -10.3523 -10.3355 -10.3355 -10.2995 -10.2995 -10.2891 -10.2891 -10.2807 -10.2807 -10.2698 -10.2698 -10.2471 -10.2471 -10.2353 -10.2353 -9.4972 -9.4972 -9.4615 -9.4615 -9.4526 -9.4526 -3.1145 -3.1145 -1.6616 -1.6616 -1.4892 -1.4892 -1.3952 -1.3952 -0.7284 -0.7284 -0.6056 -0.6056 -0.3957 -0.3957 -0.3273 -0.3273 -0.2598 -0.2598 -0.2002 -0.2002 -0.1572 -0.1572 -0.0530 -0.0530 -0.0227 -0.0227 0.0743 0.0743 0.0882 0.0882 0.2130 0.2130 0.3309 0.3309 0.3832 0.3832 7.6491 7.6491 9.5196 9.5196 10.1057 10.1057 10.4075 10.4075 11.8594 11.8594 12.3006 12.3006 12.4166 12.4166 12.9615 12.9616 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 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 k = 0.2000-0.5774 0.0816 ( 10175 PWs) bands (ev): -46.2853 -46.2853 -22.7129 -22.7129 -22.7110 -22.7110 -19.3351 -19.3351 -19.1433 -19.1433 -19.1211 -19.1211 -19.0349 -19.0349 -18.9697 -18.9697 -18.9293 -18.9293 -18.2089 -18.2089 -18.0571 -18.0571 -18.0437 -18.0437 -10.3553 -10.3553 -10.3408 -10.3408 -10.3027 -10.3027 -10.2912 -10.2912 -10.2762 -10.2762 -10.2705 -10.2705 -10.2432 -10.2432 -10.2382 -10.2382 -9.4963 -9.4963 -9.4575 -9.4575 -9.4518 -9.4518 -3.1269 -3.1269 -1.7965 -1.7965 -1.4433 -1.4433 -1.3848 -1.3848 -0.6382 -0.6382 -0.6215 -0.6215 -0.4679 -0.4679 -0.3699 -0.3699 -0.2985 -0.2985 -0.2830 -0.2830 -0.0529 -0.0529 -0.0244 -0.0244 0.0423 0.0423 0.0670 0.0670 0.1795 0.1795 0.2686 0.2686 0.2938 0.2938 0.4281 0.4281 7.5400 7.5400 9.1402 9.1402 10.2917 10.2917 11.2205 11.2205 11.3647 11.3647 12.3131 12.3131 12.5028 12.5028 13.1166 13.1166 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 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 k = 0.2000-0.5774 0.5715 ( 10194 PWs) bands (ev): -46.2853 -46.2853 -22.7140 -22.7140 -22.7092 -22.7092 -19.3090 -19.3090 -19.1265 -19.1265 -19.0903 -19.0903 -19.0726 -19.0726 -19.0156 -19.0156 -18.9425 -18.9425 -18.2003 -18.2003 -18.0498 -18.0498 -18.0380 -18.0380 -10.3523 -10.3523 -10.3355 -10.3355 -10.2995 -10.2995 -10.2891 -10.2891 -10.2807 -10.2807 -10.2698 -10.2698 -10.2471 -10.2471 -10.2353 -10.2353 -9.4972 -9.4972 -9.4615 -9.4615 -9.4526 -9.4526 -3.1145 -3.1145 -1.6616 -1.6616 -1.4892 -1.4892 -1.3952 -1.3952 -0.7284 -0.7284 -0.6056 -0.6056 -0.3957 -0.3957 -0.3273 -0.3273 -0.2598 -0.2598 -0.2002 -0.2002 -0.1572 -0.1572 -0.0530 -0.0530 -0.0227 -0.0227 0.0743 0.0743 0.0882 0.0882 0.2130 0.2130 0.3309 0.3309 0.3832 0.3832 7.6491 7.6491 9.5196 9.5196 10.1057 10.1057 10.4075 10.4075 11.8594 11.8594 12.3006 12.3006 12.4166 12.4166 12.9615 12.9615 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 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 k = 0.2000-0.5774-0.4082 ( 10173 PWs) bands (ev): -46.2853 -46.2853 -22.7143 -22.7143 -22.7084 -22.7084 -19.2876 -19.2876 -19.1179 -19.1179 -19.0864 -19.0864 -19.0688 -19.0688 -19.0464 -19.0464 -18.9634 -18.9634 -18.1945 -18.1945 -18.0426 -18.0426 -18.0375 -18.0375 -10.3533 -10.3533 -10.3272 -10.3272 -10.2985 -10.2985 -10.2948 -10.2948 -10.2801 -10.2801 -10.2642 -10.2642 -10.2508 -10.2508 -10.2349 -10.2349 -9.4978 -9.4978 -9.4644 -9.4644 -9.4526 -9.4526 -3.1061 -3.1061 -1.6136 -1.6136 -1.4714 -1.4714 -1.3925 -1.3925 -0.7789 -0.7789 -0.5691 -0.5691 -0.3353 -0.3353 -0.2783 -0.2783 -0.2451 -0.2451 -0.2368 -0.2368 -0.1861 -0.1861 -0.1390 -0.1390 -0.0002 -0.0002 0.0406 0.0406 0.0593 0.0593 0.1185 0.1185 0.3437 0.3437 0.4139 0.4139 7.7488 7.7488 9.5778 9.5778 9.8821 9.8821 10.9029 10.9029 11.1037 11.1037 12.1347 12.1347 12.8786 12.8786 13.0982 13.0983 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 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 the Fermi energy is 5.7119 ev ! total energy = -578.01306216 Ry Harris-Foulkes estimate = -578.01306216 Ry estimated scf accuracy < 8.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -349.43801880 Ry hartree contribution = 217.55577565 Ry xc contribution = -139.03314737 Ry ewald contribution = -307.09767163 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file NaInH8xNF3x2.save init_run : 2.75s CPU 2.87s WALL ( 1 calls) electrons : 74.08s CPU 75.08s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.37s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 63.94s CPU 64.67s WALL ( 9 calls) sum_band : 9.46s CPU 9.60s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.07s CPU 0.06s WALL ( 10 calls) newd : 0.56s CPU 0.59s WALL ( 10 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.21s WALL ( 361 calls) cegterg : 62.48s CPU 62.99s WALL ( 171 calls) Called by sum_band: sum_band:bec : 0.44s CPU 0.44s WALL ( 171 calls) addusdens : 0.49s CPU 0.52s WALL ( 9 calls) Called by *egterg: h_psi : 42.02s CPU 42.44s WALL ( 822 calls) s_psi : 2.16s CPU 2.16s WALL ( 822 calls) g_psi : 0.11s CPU 0.10s WALL ( 632 calls) cdiaghg : 11.78s CPU 11.83s WALL ( 803 calls) cegterg:over : 2.79s CPU 2.84s WALL ( 632 calls) cegterg:upda : 2.39s CPU 2.39s WALL ( 632 calls) cegterg:last : 0.86s CPU 0.85s WALL ( 171 calls) cdiaghg:chol : 0.76s CPU 0.70s WALL ( 803 calls) cdiaghg:inve : 0.48s CPU 0.51s WALL ( 803 calls) cdiaghg:para : 1.01s CPU 0.92s WALL ( 1606 calls) Called by h_psi: h_psi:vloc : 37.63s CPU 37.96s WALL ( 822 calls) h_psi:vnl : 4.26s CPU 4.32s WALL ( 822 calls) add_vuspsi : 2.04s CPU 2.00s WALL ( 822 calls) General routines calbec : 3.02s CPU 3.13s WALL ( 993 calls) fft : 0.09s CPU 0.12s WALL ( 294 calls) ffts : 0.03s CPU 0.03s WALL ( 76 calls) fftw : 42.12s CPU 42.55s WALL ( 214696 calls) interpolate : 0.06s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 13.10s CPU 13.30s WALL ( 215066 calls) PWSCF : 1m21.54s CPU 1m24.92s WALL This run was terminated on: 18: 0:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=