Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34:13 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 58 35 10 1875 895 142 Max 60 36 11 1880 908 145 Sum 2095 1285 379 67603 32437 5139 bravais-lattice index = 14 lattice parameter (alat) = 9.6394 a.u. unit-cell volume = 677.4595 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 5 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 327.0000 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)= 9.639360 celldm(2)= 1.000000 celldm(3)= 0.873390 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 0.873390 ) 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 1.144964 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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. # 4 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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. # 5 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no 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 [0,1,0] 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 [1,-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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 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'-3C2' 2 -6 -5 -2 5 6 180 deg rotation - cart. axis [0,1,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 11 -12 -11 12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1908274), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3816547), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5724821), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1908274), wk = 0.0555556 k( 7) = ( 0.0000000 0.1924501 0.3816547), wk = 0.0555556 k( 8) = ( 0.0000000 0.1924501 -0.5724821), wk = 0.0277778 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3849002 0.1908274), wk = 0.0555556 k( 11) = ( 0.0000000 0.3849002 0.3816547), wk = 0.0555556 k( 12) = ( 0.0000000 0.3849002 -0.5724821), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5773503 0.1908274), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5773503 0.3816547), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5773503 -0.5724821), wk = 0.0138889 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.2886751 0.1908274), wk = 0.0555556 k( 19) = ( 0.1666667 0.2886751 0.3816547), wk = 0.0555556 k( 20) = ( 0.1666667 0.2886751 -0.5724821), wk = 0.0277778 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.4811252 0.1908274), wk = 0.1111111 k( 23) = ( 0.1666667 0.4811252 0.3816547), wk = 0.1111111 k( 24) = ( 0.1666667 0.4811252 -0.5724821), wk = 0.0555556 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.5773503 0.1908274), wk = 0.0185185 k( 27) = ( 0.3333333 0.5773503 0.3816547), wk = 0.0185185 k( 28) = ( 0.3333333 0.5773503 -0.5724821), wk = 0.0092593 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0555556 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0555556 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0555556 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.1111111 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0092593 k( 26) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0185185 k( 27) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 28) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0092593 Dense grid: 67603 G-vectors FFT dimensions: ( 60, 60, 50) Smooth grid: 32437 G-vectors FFT dimensions: ( 45, 45, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 230, 58) NL pseudopotentials 0.24 Mb ( 115, 138) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1880) G-vector shells 0.01 Mb ( 862) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.81 Mb ( 230, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.24 Mb ( 138, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 47.97627, renormalised to 48.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.7 total cpu time spent up to now is 14.0 secs total energy = -292.30300960 Ry Harris-Foulkes estimate = -293.14631411 Ry estimated scf accuracy < 1.16484634 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 6.0 total cpu time spent up to now is 21.8 secs total energy = -292.57080127 Ry Harris-Foulkes estimate = -293.24825352 Ry estimated scf accuracy < 1.44700336 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-03, avg # of iterations = 3.1 total cpu time spent up to now is 26.9 secs total energy = -292.72602219 Ry Harris-Foulkes estimate = -292.76644380 Ry estimated scf accuracy < 0.10958391 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 6.1 total cpu time spent up to now is 35.6 secs total energy = -292.87578187 Ry Harris-Foulkes estimate = -292.89104940 Ry estimated scf accuracy < 0.07891760 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.0 secs total energy = -292.86492185 Ry Harris-Foulkes estimate = -292.87822533 Ry estimated scf accuracy < 0.04350430 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.06E-05, avg # of iterations = 3.0 total cpu time spent up to now is 45.4 secs total energy = -292.86930775 Ry Harris-Foulkes estimate = -292.87028662 Ry estimated scf accuracy < 0.00386939 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-06, avg # of iterations = 6.0 total cpu time spent up to now is 51.7 secs total energy = -292.86929351 Ry Harris-Foulkes estimate = -292.86984617 Ry estimated scf accuracy < 0.00119947 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 4.5 total cpu time spent up to now is 58.2 secs total energy = -292.86969769 Ry Harris-Foulkes estimate = -292.86971296 Ry estimated scf accuracy < 0.00003198 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-08, avg # of iterations = 4.8 total cpu time spent up to now is 65.3 secs total energy = -292.86971616 Ry Harris-Foulkes estimate = -292.86972005 Ry estimated scf accuracy < 0.00000688 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-08, avg # of iterations = 4.2 total cpu time spent up to now is 71.6 secs total energy = -292.86971755 Ry Harris-Foulkes estimate = -292.86971805 Ry estimated scf accuracy < 0.00000122 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-09, avg # of iterations = 3.4 total cpu time spent up to now is 77.0 secs total energy = -292.86971768 Ry Harris-Foulkes estimate = -292.86971780 Ry estimated scf accuracy < 0.00000032 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.56E-10, avg # of iterations = 4.0 total cpu time spent up to now is 83.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4075 PWs) bands (ev): -33.9616 -33.9616 -23.5946 -23.5946 -17.5748 -17.5748 -17.2401 -17.2401 -15.3051 -15.3051 -14.9533 -14.9533 -14.9331 -14.9331 -14.2397 -14.2397 -14.2270 -14.2270 -7.3029 -7.3029 -7.0610 -7.0610 -7.0111 -7.0111 -3.5542 -3.5542 -1.2779 -1.2779 -1.2735 -1.2735 -1.2249 -1.2249 1.2944 1.2944 1.3375 1.3375 1.4049 1.4049 2.7731 2.7731 2.8008 2.8008 2.8273 2.8273 2.8277 2.8277 4.3417 4.3417 8.7811 8.7811 10.2754 10.2754 10.5746 10.5746 10.5810 10.5810 11.3958 11.3958 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 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 0.1908 ( 4027 PWs) bands (ev): -33.9603 -33.9603 -23.5929 -23.5929 -17.5786 -17.5786 -17.3999 -17.3999 -15.2407 -15.2407 -14.9318 -14.9318 -14.7894 -14.7894 -14.2369 -14.2369 -14.2248 -14.2247 -7.3164 -7.3164 -7.0647 -7.0646 -7.0474 -7.0474 -3.4577 -3.4577 -1.2973 -1.2973 -1.2970 -1.2965 -1.2891 -1.2891 1.1284 1.1284 1.2742 1.2742 1.3090 1.3091 2.7584 2.7584 2.7854 2.7866 2.8458 2.8458 2.8471 2.8476 4.3428 4.3428 9.1257 9.1257 10.1538 10.1538 10.6831 10.6832 10.6895 10.6917 11.3954 11.4044 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 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 0.3817 ( 4009 PWs) bands (ev): -33.9578 -33.9578 -23.5895 -23.5895 -17.6690 -17.6690 -17.5730 -17.5730 -15.2002 -15.2002 -14.9294 -14.9294 -14.4358 -14.4358 -14.2289 -14.2289 -14.2202 -14.2202 -7.3496 -7.3496 -7.1086 -7.1086 -7.0722 -7.0721 -3.2630 -3.2630 -1.4371 -1.4371 -1.3338 -1.3333 -1.3267 -1.3267 0.6226 0.6226 1.2157 1.2157 1.2517 1.2518 2.7330 2.7330 2.7606 2.7612 2.8800 2.8800 2.8833 2.8834 4.3451 4.3451 9.7249 9.7249 10.2028 10.2028 10.9161 10.9163 10.9239 10.9279 11.3856 11.3897 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5725 ( 4038 PWs) bands (ev): -33.9566 -33.9566 -23.5879 -23.5879 -17.7747 -17.7747 -17.5788 -17.5788 -15.1918 -15.1918 -14.9283 -14.9283 -14.2804 -14.2804 -14.2180 -14.2180 -14.2097 -14.2097 -7.3696 -7.3696 -7.1335 -7.1335 -7.0760 -7.0760 -3.1633 -3.1633 -1.5102 -1.5102 -1.3515 -1.3515 -1.3441 -1.3441 0.3802 0.3802 1.1874 1.1874 1.2230 1.2230 2.7216 2.7216 2.7497 2.7497 2.8963 2.8963 2.9005 2.9005 4.3462 4.3462 9.6990 9.6990 10.8424 10.8424 11.0549 11.0549 11.0669 11.0669 11.3472 11.3473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 4055 PWs) bands (ev): -33.9613 -33.9613 -23.5939 -23.5939 -17.5916 -17.5916 -17.2431 -17.2431 -15.3138 -15.3138 -14.9820 -14.9820 -14.9466 -14.9466 -14.2183 -14.2183 -14.1660 -14.1660 -7.3040 -7.3040 -7.0636 -7.0636 -7.0092 -7.0092 -3.3889 -3.3889 -1.3788 -1.3788 -1.2420 -1.2420 -1.2320 -1.2320 1.2931 1.2931 1.3387 1.3387 1.3959 1.3959 2.5144 2.5144 2.7466 2.7466 2.8139 2.8139 2.8254 2.8254 4.1548 4.1548 9.0985 9.0985 10.2220 10.2220 10.6424 10.6425 10.7760 10.7760 11.4190 11.4190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1908 ( 4048 PWs) bands (ev): -33.9601 -33.9601 -23.5922 -23.5922 -17.5943 -17.5939 -17.4036 -17.4031 -15.2557 -15.2547 -14.9627 -14.9623 -14.7968 -14.7948 -14.2179 -14.2171 -14.1639 -14.1638 -7.3165 -7.3143 -7.0682 -7.0681 -7.0400 -7.0377 -3.3084 -3.3078 -1.4066 -1.4062 -1.2873 -1.2869 -1.2496 -1.2495 1.1196 1.1202 1.2771 1.2779 1.3127 1.3128 2.5077 2.5078 2.7241 2.7248 2.8219 2.8223 2.8432 2.8439 4.1548 4.1551 9.4384 9.4385 10.1410 10.1411 10.7562 10.7567 10.8573 10.8587 11.4407 11.4425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3817 ( 4037 PWs) bands (ev): -33.9576 -33.9576 -23.5888 -23.5888 -17.6711 -17.6705 -17.5885 -17.5878 -15.2186 -15.2181 -14.9586 -14.9584 -14.4434 -14.4410 -14.2141 -14.2122 -14.1585 -14.1583 -7.3427 -7.3404 -7.0957 -7.0934 -7.0737 -7.0737 -3.1475 -3.1470 -1.4649 -1.4645 -1.3739 -1.3736 -1.2828 -1.2826 0.6167 0.6168 1.2254 1.2256 1.2619 1.2621 2.4975 2.4976 2.6983 2.6987 2.8115 2.8119 2.8851 2.8855 4.1549 4.1552 9.9009 9.9009 10.3758 10.3759 10.9993 11.0002 11.0633 11.0653 11.4428 11.4453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5725 ( 4016 PWs) bands (ev): -33.9564 -33.9564 -23.5872 -23.5872 -17.7765 -17.7765 -17.5931 -17.5931 -15.2104 -15.2104 -14.9570 -14.9570 -14.2881 -14.2881 -14.1996 -14.1996 -14.1511 -14.1511 -7.3565 -7.3565 -7.1167 -7.1167 -7.0786 -7.0786 -3.0667 -3.0667 -1.4959 -1.4959 -1.4145 -1.4145 -1.2989 -1.2989 0.3760 0.3760 1.1990 1.1990 1.2376 1.2376 2.4945 2.4945 2.6891 2.6891 2.8043 2.8043 2.9029 2.9029 4.1550 4.1550 9.8466 9.8466 11.0345 11.0345 11.1381 11.1381 11.2159 11.2159 11.3888 11.3888 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4051 PWs) bands (ev): -33.9608 -33.9608 -23.5925 -23.5925 -17.6246 -17.6246 -17.2492 -17.2492 -15.3386 -15.3386 -15.0374 -15.0374 -14.9506 -14.9506 -14.1823 -14.1823 -14.0554 -14.0554 -7.3057 -7.3057 -7.0678 -7.0678 -7.0050 -7.0050 -3.0055 -3.0055 -1.6069 -1.6069 -1.2741 -1.2741 -1.1409 -1.1409 1.2873 1.2873 1.3456 1.3456 1.3767 1.3767 1.9675 1.9675 2.6596 2.6596 2.7871 2.7871 2.8287 2.8287 3.8076 3.8076 9.8356 9.8356 10.1006 10.1006 10.7743 10.7743 11.2232 11.2232 11.4559 11.4560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1908 ( 4054 PWs) bands (ev): -33.9596 -33.9596 -23.5908 -23.5908 -17.6252 -17.6241 -17.4104 -17.4091 -15.2943 -15.2920 -15.0038 -15.0009 -14.8076 -14.8008 -14.1852 -14.1830 -14.0536 -14.0534 -7.3167 -7.3106 -7.0728 -7.0723 -7.0273 -7.0211 -2.9628 -2.9608 -1.6044 -1.6039 -1.3106 -1.3095 -1.1547 -1.1545 1.0956 1.0977 1.2751 1.2770 1.3194 1.3196 1.9803 1.9808 2.6279 2.6287 2.7875 2.7881 2.8300 2.8313 3.8066 3.8076 10.0814 10.0842 10.1764 10.1792 10.8984 10.8985 11.2736 11.2746 11.5316 11.5323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3817 ( 4044 PWs) bands (ev): -33.9571 -33.9571 -23.5875 -23.5875 -17.6758 -17.6725 -17.6196 -17.6161 -15.2650 -15.2638 -14.9954 -14.9943 -14.4542 -14.4476 -14.1861 -14.1813 -14.0486 -14.0483 -7.3333 -7.3271 -7.0818 -7.0814 -7.0639 -7.0574 -2.8829 -2.8809 -1.5780 -1.5778 -1.3936 -1.3922 -1.1813 -1.1811 0.5960 0.5967 1.2311 1.2318 1.2656 1.2656 1.9991 1.9991 2.5950 2.5955 2.7033 2.7041 2.8882 2.8893 3.8041 3.8051 10.1153 10.1157 10.9073 10.9076 11.1624 11.1627 11.4672 11.4696 11.6253 11.6270 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5725 ( 4028 PWs) bands (ev): -33.9559 -33.9559 -23.5858 -23.5858 -17.7802 -17.7802 -17.6206 -17.6206 -15.2579 -15.2579 -14.9937 -14.9937 -14.2972 -14.2972 -14.1701 -14.1701 -14.0435 -14.0435 -7.3388 -7.3388 -7.0844 -7.0844 -7.0794 -7.0794 -2.8461 -2.8461 -1.5383 -1.5383 -1.4556 -1.4556 -1.1942 -1.1942 0.3581 0.3581 1.2065 1.2065 1.2407 1.2407 2.0100 2.0100 2.5849 2.5849 2.6591 2.6591 2.9119 2.9119 3.8028 3.8028 10.1268 10.1268 11.3045 11.3045 11.3177 11.3177 11.5520 11.5521 11.8425 11.8425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4056 PWs) bands (ev): -33.9606 -33.9606 -23.5918 -23.5918 -17.6408 -17.6408 -17.2522 -17.2522 -15.3545 -15.3545 -15.0565 -15.0565 -14.9524 -14.9524 -14.1638 -14.1638 -14.0063 -14.0063 -7.3063 -7.3063 -7.0695 -7.0695 -7.0027 -7.0027 -2.7642 -2.7642 -1.7507 -1.7507 -1.2907 -1.2907 -1.0914 -1.0914 1.2875 1.2875 1.3481 1.3481 1.3682 1.3682 1.6810 1.6810 2.6133 2.6133 2.7739 2.7739 2.8340 2.8340 3.6457 3.6457 10.0381 10.0381 10.3317 10.3317 10.8414 10.8414 11.4285 11.4285 11.4762 11.4762 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1908 ( 4072 PWs) bands (ev): -33.9593 -33.9593 -23.5901 -23.5901 -17.6404 -17.6390 -17.4136 -17.4119 -15.3165 -15.3139 -15.0173 -15.0126 -14.8124 -14.8030 -14.1678 -14.1650 -14.0045 -14.0043 -7.3169 -7.3090 -7.0746 -7.0740 -7.0215 -7.0134 -2.7503 -2.7473 -1.7207 -1.7198 -1.3235 -1.3220 -1.1033 -1.1032 1.0764 1.0782 1.2718 1.2722 1.3229 1.3233 1.7120 1.7137 2.5773 2.5779 2.7770 2.7779 2.8220 2.8238 3.6449 3.6464 10.0681 10.0690 10.6414 10.6418 10.9714 10.9714 11.4538 11.4604 11.6882 11.6957 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3817 ( 4056 PWs) bands (ev): -33.9569 -33.9569 -23.5868 -23.5868 -17.6786 -17.6724 -17.6359 -17.6294 -15.2906 -15.2893 -15.0080 -15.0062 -14.4584 -14.4501 -14.1699 -14.1641 -13.9998 -13.9995 -7.3304 -7.3225 -7.0832 -7.0832 -7.0503 -7.0416 -2.7279 -2.7251 -1.6436 -1.6435 -1.3909 -1.3888 -1.1265 -1.1263 0.5773 0.5785 1.2207 1.2209 1.2632 1.2633 1.7470 1.7474 2.5387 2.5391 2.6660 2.6670 2.8888 2.8903 3.6423 3.6438 10.1932 10.1937 11.2228 11.2233 11.2484 11.2494 11.5863 11.5915 12.1496 12.1560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.5725 ( 4052 PWs) bands (ev): -33.9556 -33.9556 -23.5851 -23.5851 -17.7820 -17.7820 -17.6340 -17.6340 -15.2840 -15.2840 -15.0068 -15.0068 -14.3000 -14.3000 -14.1541 -14.1541 -13.9955 -13.9955 -7.3333 -7.3333 -7.0872 -7.0872 -7.0601 -7.0601 -2.7192 -2.7192 -1.5939 -1.5939 -1.4289 -1.4289 -1.1377 -1.1377 0.3407 0.3407 1.1940 1.1940 1.2336 1.2336 1.7630 1.7630 2.5268 2.5268 2.6104 2.6104 2.9165 2.9165 3.6404 3.6404 10.2661 10.2661 11.3981 11.3981 11.4584 11.4584 11.6638 11.6638 12.3729 12.3730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 4057 PWs) bands (ev): -33.9609 -33.9609 -23.5928 -23.5928 -17.6177 -17.6146 -17.2478 -17.2477 -15.3818 -15.2840 -15.0927 -15.0122 -14.9297 -14.8929 -14.2279 -14.2034 -14.0915 -14.0443 -7.3136 -7.2972 -7.0779 -7.0556 -7.0085 -7.0036 -3.1078 -3.1074 -1.5665 -1.5615 -1.2660 -1.2659 -1.1530 -1.1475 1.2826 1.3012 1.3311 1.3502 1.3800 1.3814 2.1391 2.1430 2.6471 2.6505 2.7972 2.7973 2.8247 2.8248 3.8871 3.8871 9.6233 9.6235 10.0999 10.1011 10.8253 10.8296 11.0475 11.0504 11.4950 11.4971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1908 ( 4043 PWs) bands (ev): -33.9597 -33.9597 -23.5911 -23.5911 -17.6184 -17.6152 -17.4086 -17.4078 -15.3442 -15.2224 -15.0720 -14.9033 -14.8119 -14.7840 -14.2276 -14.2041 -14.0901 -14.0442 -7.3220 -7.3061 -7.0825 -7.0602 -7.0308 -7.0248 -3.0537 -3.0525 -1.5732 -1.5687 -1.3052 -1.3043 -1.1660 -1.1606 1.1031 1.1038 1.2595 1.2917 1.3018 1.3342 2.1411 2.1457 2.6276 2.6321 2.7917 2.7928 2.8331 2.8334 3.8858 3.8865 9.9535 9.9537 10.0921 10.0929 10.9251 10.9288 11.1162 11.1193 11.5520 11.5546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3817 ( 4038 PWs) bands (ev): -33.9572 -33.9572 -23.5878 -23.5878 -17.6742 -17.6724 -17.6116 -17.6089 -15.3196 -15.1906 -15.0561 -14.8953 -14.4531 -14.4401 -14.2224 -14.2055 -14.0830 -14.0439 -7.3395 -7.3257 -7.0915 -7.0717 -7.0698 -7.0644 -2.9506 -2.9494 -1.5662 -1.5620 -1.3958 -1.3937 -1.1925 -1.1870 0.6028 0.6030 1.1909 1.2236 1.2711 1.3044 2.1439 2.1496 2.6013 2.6068 2.7323 2.7342 2.8822 2.8829 3.8830 3.8837 10.0695 10.0696 10.7487 10.7502 11.1589 11.1599 11.3256 11.3272 11.6016 11.6043 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.5725 ( 4018 PWs) bands (ev): -33.9560 -33.9560 -23.5861 -23.5861 -17.7794 -17.7791 -17.6149 -17.6122 -15.3140 -15.1847 -15.0521 -14.8937 -14.2949 -14.2900 -14.2062 -14.1969 -14.0715 -14.0436 -7.3484 -7.3365 -7.0926 -7.0924 -7.0858 -7.0731 -2.9021 -2.9015 -1.5327 -1.5275 -1.4665 -1.4651 -1.2056 -1.2002 0.3641 0.3642 1.1567 1.1882 1.2573 1.2896 2.1480 2.1541 2.5928 2.5982 2.6979 2.6995 2.9038 2.9050 3.8816 3.8816 10.0574 10.0576 11.2169 11.2262 11.3048 11.3137 11.5579 11.5608 11.6180 11.6189 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 4050 PWs) bands (ev): -33.9606 -33.9606 -23.5917 -23.5917 -17.6429 -17.6369 -17.2524 -17.2524 -15.4518 -15.2726 -15.1759 -15.0313 -14.8972 -14.8285 -14.2353 -14.2152 -14.0107 -13.9504 -7.3225 -7.2901 -7.0910 -7.0474 -7.0070 -6.9978 -2.7412 -2.7404 -1.8204 -1.8137 -1.2910 -1.2910 -1.0612 -1.0524 1.2643 1.3011 1.3294 1.3602 1.3714 1.3761 1.7753 1.7835 2.5229 2.5286 2.7817 2.7818 2.8308 2.8310 3.6293 3.6294 9.9705 9.9718 10.2435 10.2447 10.9833 10.9876 11.3960 11.3985 11.6024 11.6029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1908 ( 4045 PWs) bands (ev): -33.9593 -33.9593 -23.5901 -23.5901 -17.6418 -17.6356 -17.4135 -17.4124 -15.4267 -15.2418 -15.1096 -14.8479 -14.8119 -14.7682 -14.2344 -14.2154 -14.0112 -13.9523 -7.3287 -7.2974 -7.0951 -7.0526 -7.0226 -7.0120 -2.7270 -2.7250 -1.7902 -1.7835 -1.3216 -1.3203 -1.0704 -1.0618 1.0769 1.0780 1.2264 1.2579 1.3317 1.3639 1.7943 1.8030 2.5066 2.5131 2.7665 2.7679 2.8317 2.8330 3.6269 3.6280 10.0201 10.0213 10.5648 10.5661 11.0881 11.0921 11.4673 11.4710 11.7214 11.7249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3817 ( 4047 PWs) bands (ev): -33.9569 -33.9569 -23.5868 -23.5868 -17.6775 -17.6730 -17.6345 -17.6293 -15.4105 -15.2348 -15.0618 -14.8281 -14.4608 -14.4353 -14.2285 -14.2148 -14.0082 -13.9559 -7.3408 -7.3125 -7.1030 -7.0630 -7.0517 -7.0405 -2.7072 -2.7052 -1.7118 -1.7050 -1.3867 -1.3840 -1.0888 -1.0803 0.5782 0.5788 1.1317 1.1637 1.3048 1.3383 1.8074 1.8172 2.4853 2.4929 2.6845 2.6872 2.8777 2.8794 3.6214 3.6225 10.1797 10.1801 11.1832 11.1883 11.3279 11.3297 11.6848 11.6913 11.9578 11.9634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.5725 ( 4046 PWs) bands (ev): -33.9556 -33.9556 -23.5851 -23.5851 -17.7823 -17.7817 -17.6355 -17.6303 -15.4073 -15.2342 -15.0533 -14.8268 -14.2985 -14.2922 -14.2115 -14.2016 -14.0008 -13.9576 -7.3468 -7.3205 -7.1066 -7.0681 -7.0651 -7.0551 -2.7013 -2.6999 -1.6611 -1.6540 -1.4243 -1.4216 -1.0978 -1.0895 0.3414 0.3416 1.0852 1.1164 1.2912 1.3246 1.8124 1.8227 2.4783 2.4865 2.6402 2.6434 2.8997 2.9016 3.6185 3.6186 10.2659 10.2663 11.3983 11.4085 11.4872 11.4952 11.8032 11.8068 12.2871 12.2907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4047 PWs) bands (ev): -33.9605 -33.9605 -23.5914 -23.5914 -17.6514 -17.6424 -17.2541 -17.2541 -15.5075 -15.2807 -15.2075 -15.0396 -14.8416 -14.7209 -14.2811 -14.2808 -13.9759 -13.9052 -7.3307 -7.2823 -7.1020 -7.0370 -7.0077 -6.9941 -2.5219 -2.5211 -2.0278 -2.0190 -1.2996 -1.2996 -1.0078 -0.9957 1.2449 1.2854 1.3325 1.3509 1.3829 1.4038 1.7476 1.7640 2.3835 2.3947 2.7829 2.7830 2.8323 2.8325 3.5316 3.5317 9.8852 9.8866 10.3817 10.3840 11.1491 11.1564 11.4519 11.4574 12.0398 12.0481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1908 ( 4059 PWs) bands (ev): -33.9592 -33.9592 -23.5898 -23.5898 -17.6496 -17.6404 -17.4150 -17.4145 -15.4888 -15.2832 -15.0868 -14.8353 -14.7350 -14.7199 -14.2787 -14.2784 -13.9787 -13.9091 -7.3359 -7.2897 -7.1058 -7.0427 -7.0207 -7.0069 -2.5426 -2.5425 -1.9620 -1.9532 -1.3250 -1.3239 -1.0142 -1.0024 1.0651 1.0663 1.1926 1.2239 1.3603 1.3934 1.7638 1.7800 2.3834 2.3953 2.7557 2.7571 2.8414 2.8422 3.5273 3.5275 9.9638 9.9651 10.7108 10.7127 11.2370 11.2455 11.5108 11.5166 12.1169 12.1282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3817 ( 4068 PWs) bands (ev): -33.9568 -33.9568 -23.5865 -23.5865 -17.6774 -17.6733 -17.6408 -17.6363 -15.4778 -15.2880 -15.0094 -14.7179 -14.4634 -14.4166 -14.2740 -14.2737 -13.9804 -13.9170 -7.3467 -7.3044 -7.1137 -7.0542 -7.0457 -7.0316 -2.5829 -2.5812 -1.8277 -1.8188 -1.3762 -1.3730 -1.0270 -1.0157 0.5673 0.5676 1.0709 1.1019 1.3375 1.3709 1.7585 1.7753 2.3872 2.4002 2.6952 2.6993 2.8659 2.8685 3.5185 3.5187 10.2004 10.2007 11.3745 11.3765 11.4064 11.4172 11.7562 11.7589 12.2488 12.2874 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.5725 ( 4044 PWs) bands (ev): -33.9555 -33.9555 -23.5848 -23.5848 -17.7834 -17.7824 -17.6419 -17.6342 -15.4762 -15.2905 -14.9962 -14.7169 -14.2965 -14.2724 -14.2719 -14.2486 -13.9750 -13.9208 -7.3522 -7.3117 -7.1177 -7.0598 -7.0577 -7.0434 -2.6017 -2.5993 -1.7589 -1.7499 -1.4020 -1.3980 -1.0334 -1.0224 0.3311 0.3314 1.0113 1.0412 1.3257 1.3589 1.7517 1.7689 2.3910 2.4046 2.6618 2.6673 2.8792 2.8827 3.5140 3.5142 10.3370 10.3377 11.4883 11.5001 11.5804 11.5879 12.1052 12.1204 12.3063 12.3215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6015 ev ! total energy = -292.86971779 Ry Harris-Foulkes estimate = -292.86971780 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -127.85702944 Ry hartree contribution = 86.20360200 Ry xc contribution = -60.42009947 Ry ewald contribution = -190.79619088 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KCaCO3F.save init_run : 4.92s CPU 2.64s WALL ( 1 calls) electrons : 148.26s CPU 77.71s WALL ( 1 calls) Called by init_run: wfcinit : 3.46s CPU 1.82s WALL ( 1 calls) potinit : 0.28s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 127.45s CPU 66.59s WALL ( 12 calls) sum_band : 17.69s CPU 9.41s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.08s WALL ( 13 calls) newd : 2.80s CPU 1.53s WALL ( 13 calls) mix_rho : 0.16s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.15s WALL ( 700 calls) cegterg : 124.69s CPU 65.20s WALL ( 336 calls) Called by sum_band: sum_band:bec : 3.00s CPU 1.52s WALL ( 336 calls) addusdens : 1.41s CPU 0.88s WALL ( 12 calls) Called by *egterg: h_psi : 70.79s CPU 37.35s WALL ( 1926 calls) s_psi : 3.58s CPU 1.86s WALL ( 1926 calls) g_psi : 0.06s CPU 0.05s WALL ( 1562 calls) cdiaghg : 42.76s CPU 22.02s WALL ( 1898 calls) cegterg:over : 3.68s CPU 1.92s WALL ( 1562 calls) cegterg:upda : 3.36s CPU 1.70s WALL ( 1562 calls) cegterg:last : 0.76s CPU 0.44s WALL ( 336 calls) cdiaghg:chol : 2.52s CPU 1.20s WALL ( 1898 calls) cdiaghg:inve : 1.50s CPU 0.75s WALL ( 1898 calls) cdiaghg:para : 2.41s CPU 1.27s WALL ( 3796 calls) Called by h_psi: h_psi:vloc : 61.74s CPU 32.72s WALL ( 1926 calls) h_psi:vnl : 8.91s CPU 4.56s WALL ( 1926 calls) add_vuspsi : 5.03s CPU 2.49s WALL ( 1926 calls) General routines calbec : 5.08s CPU 2.68s WALL ( 2262 calls) fft : 0.50s CPU 0.25s WALL ( 387 calls) ffts : 0.08s CPU 0.05s WALL ( 100 calls) fftw : 68.28s CPU 36.24s WALL ( 259384 calls) interpolate : 0.19s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 30.65s CPU 16.27s WALL ( 259871 calls) PWSCF : 2m37.57s CPU 1m25.70s WALL This run was terminated on: 2:35:39 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=