Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:22:12 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 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 28 16 5 1294 588 93 Max 30 17 6 1299 609 101 Sum 1027 595 187 46659 21611 3491 bravais-lattice index = 14 lattice parameter (alat) = 6.7662 a.u. unit-cell volume = 479.9785 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 321.0000 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)= 6.766164 celldm(2)= 1.000000 celldm(3)= 1.789219 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.789219 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.558903 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Hf 12.00 178.49000 Hf( 1.00) N 5.00 14.00670 N( 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 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1397257), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2794515), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1397257), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2794515), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1397257), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2794515), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1397257), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2794515), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1397257), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2794515), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1397257), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2794515), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1397257), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2794515), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1397257), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2794515), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1397257), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2794515), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1397257), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2794515), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1397257), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1397257), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1397257), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1397257), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1397257), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 46659 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 21611 G-vectors FFT dimensions: ( 30, 30, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 176, 48) NL pseudopotentials 0.17 Mb ( 88, 130) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1294) G-vector shells 0.00 Mb ( 621) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 176, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.19 Mb ( 130, 2, 48) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 39.99633, renormalised to 40.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 36.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 5.9 secs total energy = -311.72091895 Ry Harris-Foulkes estimate = -313.25974306 Ry estimated scf accuracy < 2.00929586 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 4.3 total cpu time spent up to now is 9.4 secs total energy = -311.82959906 Ry Harris-Foulkes estimate = -313.85083532 Ry estimated scf accuracy < 4.92178697 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-03, avg # of iterations = 3.1 total cpu time spent up to now is 12.2 secs total energy = -312.75858114 Ry Harris-Foulkes estimate = -312.76764888 Ry estimated scf accuracy < 0.02857002 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.14E-05, avg # of iterations = 4.7 total cpu time spent up to now is 15.4 secs total energy = -312.76104083 Ry Harris-Foulkes estimate = -312.76289505 Ry estimated scf accuracy < 0.00455832 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 4.3 total cpu time spent up to now is 19.0 secs total energy = -312.76182084 Ry Harris-Foulkes estimate = -312.76275710 Ry estimated scf accuracy < 0.00238255 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-06, avg # of iterations = 2.7 total cpu time spent up to now is 21.5 secs total energy = -312.76206048 Ry Harris-Foulkes estimate = -312.76219192 Ry estimated scf accuracy < 0.00024420 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 3.2 total cpu time spent up to now is 24.4 secs total energy = -312.76211706 Ry Harris-Foulkes estimate = -312.76211885 Ry estimated scf accuracy < 0.00000303 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-09, avg # of iterations = 3.2 total cpu time spent up to now is 27.4 secs total energy = -312.76211819 Ry Harris-Foulkes estimate = -312.76211836 Ry estimated scf accuracy < 0.00000037 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.17E-10, avg # of iterations = 2.7 total cpu time spent up to now is 30.0 secs total energy = -312.76211826 Ry Harris-Foulkes estimate = -312.76211827 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.37E-11, avg # of iterations = 2.9 total cpu time spent up to now is 32.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2697 PWs) bands (ev): -48.9699 -48.9699 -48.9520 -48.9520 -23.3154 -23.3154 -23.2410 -23.2410 -15.7540 -15.7540 -15.5513 -15.5513 -15.4859 -15.4859 -15.4825 -15.4825 -2.4739 -2.4739 -1.5408 -1.5408 0.7170 0.7170 8.0458 8.0458 8.1157 8.1157 8.1603 8.1603 8.1828 8.1828 8.6037 8.6037 9.0486 9.0486 12.0591 12.0591 12.1782 12.1782 12.7210 12.7210 14.4958 14.4958 14.8741 14.8741 14.9665 14.9665 16.3843 16.3843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1397 ( 2715 PWs) bands (ev): -48.9698 -48.9698 -48.9521 -48.9521 -23.3139 -23.3139 -23.2430 -23.2430 -15.7439 -15.7439 -15.5508 -15.5508 -15.4973 -15.4973 -15.4834 -15.4834 -2.3384 -2.3384 -1.6693 -1.6693 0.6660 0.6660 7.9972 7.9972 8.0027 8.0027 8.2015 8.2015 8.2325 8.2325 8.3915 8.3915 9.6358 9.6358 12.1080 12.1080 12.1674 12.1674 12.2751 12.2751 14.8024 14.8024 15.1386 15.1386 15.2048 15.2048 16.5889 16.5890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2795 ( 2702 PWs) bands (ev): -48.9696 -48.9696 -48.9523 -48.9523 -23.3120 -23.3120 -23.2446 -23.2446 -15.7326 -15.7326 -15.5501 -15.5501 -15.5096 -15.5096 -15.4840 -15.4840 -2.0584 -2.0584 -1.9437 -1.9437 0.6176 0.6176 7.9272 7.9272 7.9682 7.9682 8.2119 8.2119 8.2763 8.2763 8.2779 8.2779 10.3650 10.3650 11.3410 11.3410 12.2379 12.2379 12.3765 12.3765 15.5423 15.5423 15.5624 15.5624 15.8145 15.8145 15.9144 15.9145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 2721 PWs) bands (ev): -48.9679 -48.9679 -48.9512 -48.9512 -23.3218 -23.3218 -23.2524 -23.2524 -15.7589 -15.7589 -15.5962 -15.5962 -15.5283 -15.5283 -15.4882 -15.4882 -2.2543 -2.2543 -1.3842 -1.3842 0.7150 0.7150 7.5037 7.5037 7.8933 7.8933 8.2931 8.2931 8.4253 8.4253 9.1130 9.1130 9.2900 9.2900 11.2659 11.2659 11.8073 11.8073 12.5259 12.5259 14.9869 14.9869 15.2474 15.2474 15.5422 15.5422 16.8068 16.8068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1397 ( 2702 PWs) bands (ev): -48.9678 -48.9678 -48.9513 -48.9513 -23.3199 -23.3199 -23.2539 -23.2539 -15.7500 -15.7500 -15.5978 -15.5978 -15.5289 -15.5289 -15.4954 -15.4954 -2.1253 -2.1253 -1.5017 -1.5017 0.6596 0.6596 7.6473 7.6473 7.8913 7.8913 8.2589 8.2589 8.4015 8.4015 8.6242 8.6242 9.8659 9.8659 11.1886 11.1886 11.9901 11.9901 12.4092 12.4092 15.1200 15.1200 15.5120 15.5120 15.6826 15.6826 16.1399 16.1399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2795 ( 2706 PWs) bands (ev): -48.9676 -48.9676 -48.9515 -48.9515 -23.3183 -23.3183 -23.2556 -23.2556 -15.7406 -15.7406 -15.6001 -15.6001 -15.5309 -15.5309 -15.5016 -15.5016 -1.8721 -1.8721 -1.7458 -1.7458 0.6087 0.6087 7.7077 7.7077 7.9931 7.9931 8.1414 8.1414 8.3452 8.3452 8.4933 8.4933 10.6026 10.6026 10.8404 10.8404 12.0218 12.0218 12.1223 12.1223 15.1841 15.1841 15.4335 15.4335 16.0991 16.0991 16.5079 16.5079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 2695 PWs) bands (ev): -48.9628 -48.9628 -48.9495 -48.9495 -23.3351 -23.3351 -23.2805 -23.2805 -15.7862 -15.7862 -15.6936 -15.6936 -15.6128 -15.6128 -15.5065 -15.5065 -1.6988 -1.6988 -1.0234 -1.0234 0.7099 0.7099 7.0438 7.0438 7.6683 7.6683 8.8281 8.8281 9.0828 9.0828 9.1630 9.1630 9.4915 9.4915 10.3042 10.3042 11.2422 11.2422 12.0891 12.0891 15.5875 15.5875 15.7281 15.7281 16.4351 16.4351 16.7113 16.7113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1397 ( 2707 PWs) bands (ev): -48.9627 -48.9627 -48.9496 -48.9496 -23.3340 -23.3340 -23.2819 -23.2819 -15.7822 -15.7822 -15.6978 -15.6978 -15.6080 -15.6080 -15.5120 -15.5120 -1.5874 -1.5874 -1.1088 -1.1088 0.6453 0.6453 7.2658 7.2658 7.7130 7.7130 8.5601 8.5601 8.8470 8.8470 8.9903 8.9903 9.2804 9.2804 10.8875 10.8875 11.5311 11.5311 12.4019 12.4019 15.3147 15.3147 15.4971 15.4971 16.4440 16.4440 16.6093 16.6093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2795 ( 2712 PWs) bands (ev): -48.9626 -48.9626 -48.9497 -48.9497 -23.3328 -23.3328 -23.2832 -23.2832 -15.7788 -15.7788 -15.7010 -15.7010 -15.6043 -15.6043 -15.5162 -15.5162 -1.4232 -1.4232 -1.2557 -1.2557 0.5980 0.5980 7.2055 7.2055 8.0280 8.0280 8.2298 8.2298 8.7456 8.7456 9.1324 9.1324 9.4192 9.4192 11.1280 11.1280 11.5790 11.5790 11.8682 11.8682 14.7707 14.7707 15.5923 15.5923 16.7470 16.7470 16.9945 16.9945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 2685 PWs) bands (ev): -48.9571 -48.9571 -48.9483 -48.9483 -23.3462 -23.3462 -23.3114 -23.3114 -15.8415 -15.8415 -15.8007 -15.8007 -15.6437 -15.6437 -15.5323 -15.5323 -1.0962 -1.0962 -0.7026 -0.7026 0.7140 0.7140 7.1045 7.1045 7.5867 7.5867 8.2298 8.2298 9.5145 9.5145 9.7317 9.7317 9.9311 9.9311 10.2236 10.2236 10.8014 10.8014 11.5145 11.5145 15.1947 15.1947 15.8203 15.8203 15.9847 15.9847 16.3501 16.3501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1397 ( 2699 PWs) bands (ev): -48.9571 -48.9571 -48.9484 -48.9484 -23.3457 -23.3457 -23.3122 -23.3122 -15.8411 -15.8411 -15.8045 -15.8045 -15.6375 -15.6375 -15.5354 -15.5354 -1.0265 -1.0265 -0.7357 -0.7357 0.6608 0.6608 7.2573 7.2573 7.4320 7.4320 8.1533 8.1533 9.1752 9.1752 9.5366 9.5366 9.7562 9.7562 10.7456 10.7456 11.1677 11.1677 11.9777 11.9777 14.9703 14.9703 15.3009 15.3009 16.1067 16.1067 16.7017 16.7017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2795 ( 2706 PWs) bands (ev): -48.9570 -48.9570 -48.9485 -48.9485 -23.3451 -23.3451 -23.3130 -23.3130 -15.8429 -15.8429 -15.8063 -15.8063 -15.6322 -15.6322 -15.5372 -15.5372 -0.9752 -0.9752 -0.7721 -0.7721 0.6432 0.6432 6.8608 6.8608 7.6450 7.6450 8.6469 8.6469 8.9696 8.9696 9.4417 9.4417 9.8687 9.8687 10.5435 10.5435 11.2054 11.2054 11.9963 11.9963 14.5468 14.5468 15.3998 15.3998 15.9892 15.9892 16.7569 16.7569 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2708 PWs) bands (ev): -48.9543 -48.9543 -48.9484 -48.9484 -23.3492 -23.3492 -23.3264 -23.3264 -15.8620 -15.8620 -15.8550 -15.8550 -15.6444 -15.6444 -15.5458 -15.5458 -0.8256 -0.8256 -0.5912 -0.5912 0.7244 0.7244 7.4363 7.4363 7.4465 7.4465 7.7677 7.7677 9.8230 9.8230 10.0355 10.0355 10.0385 10.0385 10.4778 10.4778 10.5330 10.5330 11.2779 11.2779 14.5181 14.5181 15.7330 15.7330 15.8299 15.8299 16.2455 16.2455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1397 ( 2684 PWs) bands (ev): -48.9543 -48.9543 -48.9484 -48.9484 -23.3485 -23.3485 -23.3267 -23.3267 -15.8651 -15.8651 -15.8555 -15.8555 -15.6391 -15.6391 -15.5467 -15.5467 -0.8058 -0.8058 -0.5948 -0.5948 0.7163 0.7163 6.8466 6.8466 7.5535 7.5535 8.4617 8.4617 9.2849 9.2849 9.8430 9.8430 10.1821 10.1821 10.4664 10.4664 10.9108 10.9108 11.4938 11.4938 14.6529 14.6529 14.9614 14.9614 16.0421 16.0421 16.4219 16.4219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2795 ( 2696 PWs) bands (ev): -48.9542 -48.9542 -48.9484 -48.9484 -23.3483 -23.3483 -23.3272 -23.3272 -15.8678 -15.8678 -15.8566 -15.8566 -15.6341 -15.6341 -15.5479 -15.5479 -0.7839 -0.7839 -0.6005 -0.6005 0.7084 0.7084 6.5613 6.5613 7.6722 7.6722 8.8328 8.8328 9.0911 9.0911 9.8480 9.8480 10.0140 10.0140 10.2140 10.2140 11.1391 11.1391 11.9539 11.9539 14.5028 14.5028 15.0246 15.0246 15.5980 15.5980 16.2878 16.2878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 2701 PWs) bands (ev): -48.9643 -48.9643 -48.9499 -48.9499 -23.3313 -23.3313 -23.2720 -23.2720 -15.7742 -15.7742 -15.6638 -15.6638 -15.5928 -15.5928 -15.5029 -15.5029 -1.8661 -1.8661 -1.1240 -1.1240 0.7128 0.7128 7.1234 7.1234 7.7131 7.7131 8.6939 8.6939 8.8258 8.8258 9.2429 9.2429 9.5790 9.5790 10.3135 10.3135 11.2811 11.2811 12.4348 12.4348 14.9697 14.9697 16.0555 16.0555 16.2665 16.2665 16.8965 16.8965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1397 ( 2713 PWs) bands (ev): -48.9642 -48.9642 -48.9501 -48.9501 -23.3302 -23.3302 -23.2735 -23.2735 -15.7691 -15.7691 -15.6666 -15.6666 -15.5905 -15.5905 -15.5083 -15.5083 -1.7566 -1.7566 -1.2146 -1.2146 0.6550 0.6550 7.2335 7.2335 7.8133 7.8133 8.5466 8.5466 8.7215 8.7215 8.9309 8.9309 9.6444 9.6444 10.8378 10.8378 11.4469 11.4469 12.1461 12.1461 14.9470 14.9470 16.0255 16.0255 16.2069 16.2069 16.7803 16.7803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2795 ( 2704 PWs) bands (ev): -48.9641 -48.9641 -48.9502 -48.9502 -23.3287 -23.3287 -23.2749 -23.2749 -15.7635 -15.7635 -15.6699 -15.6699 -15.5874 -15.5874 -15.5140 -15.5140 -1.5561 -1.5561 -1.3972 -1.3972 0.5995 0.5995 7.3331 7.3331 8.0820 8.0820 8.2114 8.2114 8.5631 8.5631 8.8603 8.8603 9.6867 9.6867 11.2078 11.2078 11.7466 11.7466 11.8259 11.8259 14.8105 14.8105 15.6237 15.6237 16.6145 16.6145 16.8584 16.8585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 2705 PWs) bands (ev): -48.9589 -48.9589 -48.9486 -48.9486 -23.3442 -23.3442 -23.3013 -23.3013 -15.8256 -15.8256 -15.7503 -15.7503 -15.6479 -15.6479 -15.5331 -15.5331 -1.2853 -1.2853 -0.7765 -0.7765 0.7228 0.7228 7.0509 7.0509 7.6673 7.6673 8.7079 8.7079 9.2047 9.2047 9.4113 9.4113 9.6931 9.6931 9.9011 9.9011 11.0528 11.0528 11.8296 11.8296 14.7130 14.7130 16.2760 16.2760 16.4247 16.4247 17.0270 17.0270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1397 ( 2700 PWs) bands (ev): -48.9588 -48.9588 -48.9487 -48.9487 -23.3433 -23.3433 -23.3022 -23.3022 -15.8258 -15.8258 -15.7528 -15.7528 -15.6417 -15.6417 -15.5366 -15.5366 -1.2063 -1.2063 -0.8221 -0.8221 0.6655 0.6655 7.2189 7.2189 7.7000 7.7000 8.3254 8.3254 8.7920 8.7920 9.2476 9.2476 9.7230 9.7230 10.7683 10.7683 11.1837 11.1837 11.9789 11.9789 14.6675 14.6675 16.1407 16.1407 16.3605 16.3605 16.6823 16.6823 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2795 ( 2700 PWs) bands (ev): -48.9587 -48.9587 -48.9487 -48.9487 -23.3423 -23.3423 -23.3031 -23.3031 -15.8267 -15.8267 -15.7545 -15.7545 -15.6361 -15.6361 -15.5396 -15.5396 -1.1165 -1.1165 -0.8885 -0.8885 0.6256 0.6256 7.1258 7.1258 7.8598 7.8598 8.4164 8.4164 8.5028 8.5028 9.1302 9.1302 9.9318 9.9318 10.9214 10.9214 11.4534 11.4534 11.6758 11.6758 14.5336 14.5336 15.8857 15.8857 16.1446 16.1446 16.7628 16.7628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 2685 PWs) bands (ev): -48.9543 -48.9543 -48.9483 -48.9483 -23.3509 -23.3509 -23.3240 -23.3240 -15.8835 -15.8835 -15.8078 -15.8078 -15.6581 -15.6581 -15.5602 -15.5602 -0.8584 -0.8584 -0.5468 -0.5468 0.7546 0.7546 7.3952 7.3952 7.6603 7.6603 7.9604 7.9604 9.3099 9.3099 9.6562 9.6562 10.0354 10.0354 10.1843 10.1843 10.9162 10.9162 11.3778 11.3778 14.0127 14.0127 15.8319 15.8319 16.3076 16.3076 16.5666 16.5666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1397 ( 2686 PWs) bands (ev): -48.9543 -48.9543 -48.9484 -48.9484 -23.3505 -23.3505 -23.3244 -23.3244 -15.8858 -15.8858 -15.8092 -15.8092 -15.6529 -15.6529 -15.5615 -15.5615 -0.8293 -0.8293 -0.5481 -0.5481 0.7292 0.7292 7.1240 7.1240 7.5693 7.5693 8.3180 8.3180 8.7924 8.7924 9.6652 9.6652 10.1889 10.1889 10.7462 10.7462 10.8776 10.8776 11.5694 11.5694 14.0651 14.0651 15.6066 15.6066 16.1482 16.1482 16.3573 16.3573 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2795 ( 2688 PWs) bands (ev): -48.9542 -48.9542 -48.9484 -48.9484 -23.3502 -23.3502 -23.3248 -23.3248 -15.8886 -15.8886 -15.8101 -15.8101 -15.6482 -15.6482 -15.5622 -15.5622 -0.8098 -0.8098 -0.5529 -0.5529 0.7238 0.7238 6.7670 6.7670 7.7523 7.7523 8.3477 8.3477 8.9032 8.9032 9.6037 9.6037 10.2494 10.2494 10.5402 10.5402 11.2503 11.2503 11.6463 11.6463 14.0695 14.0695 15.4642 15.4642 15.7729 15.7729 16.1551 16.1551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 2705 PWs) bands (ev): -48.9543 -48.9543 -48.9484 -48.9484 -23.3528 -23.3528 -23.3222 -23.3222 -15.8883 -15.8883 -15.7698 -15.7698 -15.6786 -15.6786 -15.5765 -15.5765 -0.8830 -0.8830 -0.5109 -0.5109 0.7855 0.7855 7.4211 7.4211 7.8760 7.8760 8.3253 8.3253 8.6805 8.6805 9.4225 9.4225 9.7689 9.7689 10.1386 10.1386 11.0338 11.0338 11.5101 11.5101 13.7516 13.7516 15.6836 15.6836 16.2123 16.2123 16.9941 16.9941 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1397 ( 2686 PWs) bands (ev): -48.9542 -48.9542 -48.9484 -48.9484 -23.3524 -23.3524 -23.3223 -23.3223 -15.8911 -15.8911 -15.7704 -15.7704 -15.6740 -15.6740 -15.5769 -15.5769 -0.8562 -0.8562 -0.5116 -0.5116 0.7628 0.7628 7.3178 7.3178 7.7441 7.7441 8.0253 8.0253 8.7686 8.7686 9.4754 9.4754 10.0274 10.0274 10.5949 10.5949 11.0679 11.0679 11.4523 11.4523 13.7879 13.7879 15.5427 15.5427 16.4771 16.4771 16.5486 16.5486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2795 ( 2676 PWs) bands (ev): -48.9542 -48.9542 -48.9484 -48.9484 -23.3518 -23.3518 -23.3227 -23.3227 -15.8939 -15.8939 -15.7711 -15.7711 -15.6693 -15.6693 -15.5775 -15.5775 -0.8276 -0.8276 -0.5136 -0.5136 0.7395 0.7395 7.3283 7.3283 7.3822 7.3822 8.0038 8.0038 8.8607 8.8607 9.3967 9.3967 10.3782 10.3782 10.7112 10.7112 11.3116 11.3116 11.4675 11.4675 13.8281 13.8281 15.4044 15.4044 15.9598 15.9598 16.4348 16.4348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 2680 PWs) bands (ev): -48.9516 -48.9516 -48.9491 -48.9491 -23.3559 -23.3559 -23.3307 -23.3307 -15.9174 -15.9174 -15.7687 -15.7687 -15.6911 -15.6911 -15.5995 -15.5995 -0.7373 -0.7373 -0.3853 -0.3853 0.8381 0.8381 7.8767 7.8767 8.0212 8.0212 8.0944 8.0944 8.4914 8.4914 9.1147 9.1147 9.4979 9.4979 10.4944 10.4944 10.9031 10.9031 11.5662 11.5662 13.3173 13.3173 15.4562 15.4562 15.7676 15.7677 17.2291 17.2292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1397 ( 2683 PWs) bands (ev): -48.9515 -48.9515 -48.9491 -48.9491 -23.3559 -23.3559 -23.3308 -23.3308 -15.9206 -15.9206 -15.7687 -15.7687 -15.6891 -15.6891 -15.5981 -15.5981 -0.7262 -0.7262 -0.3774 -0.3774 0.8366 0.8366 7.2598 7.2598 7.7220 7.7220 8.3122 8.3122 8.7841 8.7841 9.2984 9.2984 9.7206 9.7206 10.7970 10.7970 11.1015 11.1015 11.3935 11.3935 13.3839 13.3839 15.0003 15.0003 16.4665 16.4665 16.7421 16.7421 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2795 ( 2672 PWs) bands (ev): -48.9515 -48.9515 -48.9491 -48.9491 -23.3558 -23.3558 -23.3308 -23.3308 -15.9237 -15.9237 -15.7686 -15.7686 -15.6869 -15.6869 -15.5966 -15.5966 -0.7149 -0.7149 -0.3694 -0.3694 0.8351 0.8351 6.9636 6.9636 7.5133 7.5133 8.2341 8.2341 9.1072 9.1072 9.3901 9.3901 9.8505 9.8505 11.0115 11.0115 11.3417 11.3417 11.3895 11.3895 13.4642 13.4642 14.7498 14.7498 16.2440 16.2440 16.4705 16.4705 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1397 ( 2702 PWs) bands (ev): -48.9678 -48.9678 -48.9513 -48.9513 -23.3199 -23.3199 -23.2539 -23.2539 -15.7501 -15.7501 -15.5975 -15.5975 -15.5302 -15.5302 -15.4942 -15.4942 -2.1288 -2.1288 -1.4991 -1.4991 0.6614 0.6614 7.5722 7.5722 7.9362 7.9362 8.1984 8.1984 8.5124 8.5124 8.6138 8.6138 9.9753 9.9753 11.3789 11.3789 11.8663 11.8663 12.0037 12.0037 14.9777 14.9777 15.3990 15.3990 15.9976 15.9976 16.4086 16.4086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1397 ( 2707 PWs) bands (ev): -48.9627 -48.9627 -48.9496 -48.9496 -23.3341 -23.3341 -23.2818 -23.2818 -15.7834 -15.7834 -15.6964 -15.6964 -15.6097 -15.6097 -15.5103 -15.5103 -1.6096 -1.6096 -1.0945 -1.0945 0.6607 0.6607 7.0357 7.0357 7.7959 7.7959 8.6919 8.6919 8.8237 8.8237 9.2165 9.2165 9.8081 9.8081 10.6940 10.6940 11.2694 11.2694 11.4190 11.4190 15.0504 15.0504 15.9575 15.9575 16.4279 16.4279 17.3063 17.3063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1397 ( 2699 PWs) bands (ev): -48.9571 -48.9571 -48.9484 -48.9484 -23.3458 -23.3458 -23.3121 -23.3121 -15.8435 -15.8435 -15.8024 -15.8024 -15.6387 -15.6387 -15.5338 -15.5338 -1.0609 -1.0609 -0.7232 -0.7232 0.6964 0.6964 6.8499 6.8499 7.6079 7.6079 8.7669 8.7669 9.3609 9.3609 9.4694 9.4694 10.0508 10.0508 10.3339 10.3339 10.8048 10.8048 11.3197 11.3197 15.0220 15.0220 15.2502 15.2502 16.3029 16.3029 17.1023 17.1023 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1397 ( 2700 PWs) bands (ev): -48.9588 -48.9588 -48.9487 -48.9487 -23.3433 -23.3433 -23.3021 -23.3021 -15.8266 -15.8266 -15.7519 -15.7519 -15.6426 -15.6426 -15.5356 -15.5356 -1.2245 -1.2245 -0.8140 -0.8140 0.6827 0.6827 6.9994 6.9994 7.7759 7.7759 8.6659 8.6659 8.9149 8.9149 9.2094 9.2094 9.8409 9.8409 10.5357 10.5357 11.1422 11.1422 11.4561 11.4561 14.6983 14.6983 15.9687 15.9687 16.3541 16.3541 17.1213 17.1213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1397 ( 2686 PWs) bands (ev): -48.9543 -48.9543 -48.9484 -48.9484 -23.3506 -23.3506 -23.3244 -23.3244 -15.8863 -15.8863 -15.8087 -15.8087 -15.6534 -15.6534 -15.5608 -15.5608 -0.8408 -0.8408 -0.5499 -0.5499 0.7493 0.7493 6.9403 6.9403 7.6724 7.6724 8.5697 8.5697 8.8769 8.8769 9.6093 9.6093 10.1444 10.1444 10.6080 10.6080 10.9354 10.9354 11.2847 11.2847 14.0398 14.0398 15.5448 15.5448 16.2126 16.2126 16.4164 16.4164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.9935 ev ! total energy = -312.76211826 Ry Harris-Foulkes estimate = -312.76211826 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -47.38129339 Ry hartree contribution = 43.52192252 Ry xc contribution = -100.01225807 Ry ewald contribution = -208.89048931 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Hf2SN2.save init_run : 1.05s CPU 1.12s WALL ( 1 calls) electrons : 28.52s CPU 29.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.82s CPU 0.85s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 23.89s CPU 24.44s WALL ( 10 calls) sum_band : 3.98s CPU 4.03s WALL ( 10 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.02s CPU 0.02s WALL ( 11 calls) newd : 0.63s CPU 0.65s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.06s WALL ( 735 calls) cegterg : 22.80s CPU 23.28s WALL ( 350 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.13s WALL ( 350 calls) addusdens : 0.37s CPU 0.38s WALL ( 10 calls) Called by *egterg: h_psi : 13.11s CPU 13.46s WALL ( 1574 calls) s_psi : 0.95s CPU 0.97s WALL ( 1574 calls) g_psi : 0.01s CPU 0.03s WALL ( 1189 calls) cdiaghg : 7.59s CPU 7.69s WALL ( 1539 calls) cegterg:over : 0.60s CPU 0.63s WALL ( 1189 calls) cegterg:upda : 0.55s CPU 0.48s WALL ( 1189 calls) cegterg:last : 0.15s CPU 0.19s WALL ( 350 calls) cdiaghg:chol : 0.43s CPU 0.43s WALL ( 1539 calls) cdiaghg:inve : 0.24s CPU 0.26s WALL ( 1539 calls) cdiaghg:para : 0.42s CPU 0.42s WALL ( 3078 calls) Called by h_psi: h_psi:vloc : 11.02s CPU 11.30s WALL ( 1574 calls) h_psi:vnl : 2.06s CPU 2.13s WALL ( 1574 calls) add_vuspsi : 1.07s CPU 1.12s WALL ( 1574 calls) General routines calbec : 1.27s CPU 1.30s WALL ( 1924 calls) fft : 0.06s CPU 0.06s WALL ( 325 calls) ffts : 0.01s CPU 0.01s WALL ( 84 calls) fftw : 12.32s CPU 12.61s WALL ( 223948 calls) interpolate : 0.02s CPU 0.03s WALL ( 84 calls) Parallel routines fft_scatter : 5.20s CPU 5.52s WALL ( 224357 calls) PWSCF : 32.77s CPU 34.79s WALL This run was terminated on: 19:22:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=