Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 0:36 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 172 53 15 9018 1536 232 Max 173 54 16 9023 1562 235 Sum 6217 1921 547 324763 55849 8393 bravais-lattice index = 14 lattice parameter (alat) = 11.8324 a.u. unit-cell volume = 1171.3919 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 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)= 11.832388 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 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. # 2 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. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Rb 9.00 85.46780 Rb( 1.00) V 13.00 50.94150 V( 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: 324763 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 55849 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 398, 98) NL pseudopotentials 0.67 Mb ( 199, 220) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 9023) G-vector shells 0.01 Mb ( 1461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.38 Mb ( 398, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 220, 2, 98) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 81.93456, renormalised to 82.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 80.9 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 14.6 secs total energy = -615.33795985 Ry Harris-Foulkes estimate = -616.37113472 Ry estimated scf accuracy < 1.33764356 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 4.1 total cpu time spent up to now is 23.9 secs total energy = -614.71404493 Ry Harris-Foulkes estimate = -616.82276594 Ry estimated scf accuracy < 5.97801274 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 4.9 total cpu time spent up to now is 33.1 secs total energy = -615.78607216 Ry Harris-Foulkes estimate = -616.19730412 Ry estimated scf accuracy < 1.57743209 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-03, avg # of iterations = 3.6 total cpu time spent up to now is 40.2 secs total energy = -616.01629591 Ry Harris-Foulkes estimate = -616.02841299 Ry estimated scf accuracy < 0.03077184 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-05, avg # of iterations = 4.5 total cpu time spent up to now is 49.7 secs total energy = -616.02477839 Ry Harris-Foulkes estimate = -616.02540908 Ry estimated scf accuracy < 0.00179618 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-06, avg # of iterations = 7.6 total cpu time spent up to now is 60.0 secs total energy = -616.02501729 Ry Harris-Foulkes estimate = -616.02507224 Ry estimated scf accuracy < 0.00034659 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 1.1 total cpu time spent up to now is 66.0 secs total energy = -616.02501256 Ry Harris-Foulkes estimate = -616.02508066 Ry estimated scf accuracy < 0.00071720 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-07, avg # of iterations = 1.0 total cpu time spent up to now is 72.1 secs total energy = -616.02504325 Ry Harris-Foulkes estimate = -616.02504230 Ry estimated scf accuracy < 0.00000423 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-09, avg # of iterations = 3.4 total cpu time spent up to now is 80.4 secs total energy = -616.02504396 Ry Harris-Foulkes estimate = -616.02504412 Ry estimated scf accuracy < 0.00000082 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-09, avg # of iterations = 3.0 total cpu time spent up to now is 87.5 secs total energy = -616.02504407 Ry Harris-Foulkes estimate = -616.02504408 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 3.0 total cpu time spent up to now is 95.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6879 PWs) bands (ev): -58.4697 -58.4697 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1874 -23.1874 -20.8830 -20.8830 -20.8450 -20.8450 -17.7047 -17.7047 -17.4228 -17.4228 -17.4228 -17.4228 -17.3616 -17.3616 -17.3483 -17.3483 -17.3483 -17.3483 -6.9563 -6.9563 -6.6982 -6.6982 -6.6982 -6.6982 -5.6984 -5.6984 -5.5216 -5.5216 -4.8700 -4.8700 -4.8700 -4.8700 -4.6554 -4.6554 -4.6554 -4.6554 -0.4314 -0.4314 -0.0475 -0.0475 -0.0475 -0.0475 0.3354 0.3354 0.3728 0.3728 0.3728 0.3728 0.6586 0.6586 0.6841 0.6841 0.6841 0.6841 1.4135 1.4135 1.4135 1.4135 1.4419 1.4419 1.5907 1.5907 1.6666 1.6666 1.6666 1.6666 1.8995 1.8995 1.9307 1.9307 1.9307 1.9307 7.3038 7.3038 7.3038 7.3038 7.3456 7.3456 8.7978 8.7978 9.3555 9.3555 9.3555 9.3555 11.2753 11.2753 11.2754 11.2754 11.9885 11.9887 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 0.9732 0.9732 0.9732 0.9732 0.6271 0.6271 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 ( 6970 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1868 -23.1868 -20.8784 -20.8784 -20.8476 -20.8476 -17.7236 -17.7236 -17.4338 -17.4338 -17.4335 -17.4335 -17.3503 -17.3503 -17.3379 -17.3379 -17.3365 -17.3365 -6.9578 -6.9578 -6.7035 -6.7035 -6.7007 -6.7007 -5.6646 -5.6646 -5.5274 -5.5274 -4.8395 -4.8395 -4.8178 -4.8178 -4.6653 -4.6653 -4.6546 -4.6546 -0.3264 -0.3264 0.0195 0.0195 0.0213 0.0213 0.2979 0.2979 0.3573 0.3573 0.3745 0.3745 0.5706 0.5706 0.6349 0.6349 0.6466 0.6466 1.3614 1.3614 1.3744 1.3744 1.4497 1.4497 1.4763 1.4763 1.5786 1.5786 1.6167 1.6167 1.8625 1.8625 1.8915 1.8915 1.8999 1.8999 7.3233 7.3233 7.3263 7.3263 7.3675 7.3675 9.2173 9.2173 9.4018 9.4018 9.4025 9.4025 11.4945 11.4945 11.4979 11.4979 11.9449 11.9449 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 0.8961 0.8961 0.8745 0.8745 0.2515 0.2515 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 ( 6985 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1858 -23.1858 -20.8672 -20.8672 -20.8553 -20.8553 -17.7521 -17.7521 -17.4472 -17.4472 -17.4470 -17.4470 -17.3362 -17.3362 -17.3248 -17.3248 -17.3195 -17.3195 -6.9601 -6.9601 -6.7118 -6.7118 -6.7047 -6.7047 -5.5988 -5.5988 -5.5479 -5.5479 -4.7691 -4.7691 -4.7194 -4.7194 -4.7021 -4.7021 -4.6627 -4.6627 -0.1027 -0.1027 0.1613 0.1613 0.1705 0.1705 0.2187 0.2187 0.3542 0.3542 0.3728 0.3728 0.3782 0.3782 0.5443 0.5443 0.5487 0.5487 1.2229 1.2229 1.2748 1.2748 1.2802 1.2802 1.4937 1.4937 1.5001 1.5001 1.5405 1.5405 1.7980 1.7980 1.8275 1.8275 1.8456 1.8456 7.3535 7.3535 7.3611 7.3611 7.4017 7.4017 9.4734 9.4734 9.4749 9.4749 10.2391 10.2391 11.3919 11.3919 12.0725 12.0725 12.0864 12.0864 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 0.4846 0.4846 0.3495 0.3495 0.0265 0.0265 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 ( 6970 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1868 -23.1868 -20.8784 -20.8784 -20.8476 -20.8476 -17.7236 -17.7236 -17.4338 -17.4338 -17.4335 -17.4335 -17.3503 -17.3503 -17.3379 -17.3379 -17.3365 -17.3365 -6.9578 -6.9578 -6.7035 -6.7035 -6.7007 -6.7007 -5.6646 -5.6646 -5.5274 -5.5274 -4.8395 -4.8395 -4.8178 -4.8178 -4.6653 -4.6653 -4.6546 -4.6546 -0.3264 -0.3264 0.0195 0.0195 0.0213 0.0213 0.2979 0.2979 0.3573 0.3573 0.3745 0.3745 0.5706 0.5706 0.6349 0.6349 0.6466 0.6466 1.3614 1.3614 1.3744 1.3744 1.4497 1.4497 1.4763 1.4763 1.5786 1.5786 1.6167 1.6167 1.8625 1.8625 1.8915 1.8915 1.8999 1.8999 7.3233 7.3233 7.3263 7.3263 7.3675 7.3675 9.2173 9.2173 9.4018 9.4018 9.4025 9.4025 11.4945 11.4945 11.4979 11.4979 11.9449 11.9449 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 0.8961 0.8961 0.8744 0.8744 0.2515 0.2515 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 ( 7011 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1867 -23.1867 -20.8773 -20.8773 -20.8480 -20.8480 -17.7251 -17.7251 -17.4383 -17.4383 -17.4220 -17.4220 -17.3600 -17.3600 -17.3501 -17.3501 -17.3231 -17.3231 -6.9561 -6.9561 -6.7028 -6.7028 -6.6991 -6.6991 -5.6548 -5.6548 -5.5283 -5.5283 -4.8367 -4.8367 -4.7955 -4.7955 -4.6712 -4.6712 -4.6480 -4.6480 -0.3531 -0.3531 -0.0481 -0.0481 0.1302 0.1302 0.2475 0.2475 0.3731 0.3731 0.3839 0.3839 0.5028 0.5028 0.6549 0.6549 0.6652 0.6652 1.3740 1.3740 1.3859 1.3859 1.4088 1.4088 1.4094 1.4094 1.5977 1.5977 1.6387 1.6387 1.8332 1.8332 1.8581 1.8581 1.9191 1.9191 7.3082 7.3082 7.3451 7.3451 7.3801 7.3801 9.2752 9.2752 9.3764 9.3764 9.4771 9.4771 11.4935 11.4935 11.6128 11.6128 11.9607 11.9607 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 0.9634 0.9634 0.6354 0.6354 0.1176 0.1176 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 ( 7000 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1860 -23.1860 -20.8695 -20.8695 -20.8528 -20.8528 -17.7433 -17.7433 -17.4417 -17.4417 -17.4330 -17.4330 -17.3496 -17.3496 -17.3396 -17.3396 -17.3221 -17.3221 -6.9544 -6.9544 -6.7044 -6.7044 -6.7002 -6.7002 -5.6047 -5.6047 -5.5396 -5.5396 -4.7879 -4.7879 -4.7148 -4.7148 -4.6906 -4.6906 -4.6481 -4.6481 -0.2454 -0.2454 0.0193 0.0193 0.0988 0.0988 0.1729 0.1729 0.3598 0.3598 0.3876 0.3876 0.4810 0.4810 0.6001 0.6001 0.6209 0.6209 1.2915 1.2915 1.2951 1.2951 1.3598 1.3598 1.4393 1.4393 1.5224 1.5224 1.5707 1.5707 1.7646 1.7646 1.7903 1.7903 1.8846 1.8846 7.3283 7.3283 7.3742 7.3742 7.4094 7.4094 9.3755 9.3755 9.4258 9.4258 10.1511 10.1511 11.7503 11.7503 11.8502 11.8502 12.0511 12.0511 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 0.8573 0.8573 0.1705 0.1705 0.0152 0.0152 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 ( 7014 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1857 -23.1857 -20.8618 -20.8618 -20.8593 -20.8593 -17.7530 -17.7530 -17.4470 -17.4470 -17.4365 -17.4365 -17.3447 -17.3447 -17.3296 -17.3296 -17.3223 -17.3223 -6.9553 -6.9553 -6.7094 -6.7094 -6.6992 -6.6992 -5.5739 -5.5739 -5.5550 -5.5550 -4.7409 -4.7409 -4.7243 -4.7243 -4.6769 -4.6769 -4.6568 -4.6568 -0.1605 -0.1605 0.0337 0.0337 0.1649 0.1649 0.2094 0.2094 0.2916 0.2916 0.3788 0.3788 0.4236 0.4236 0.5415 0.5415 0.6072 0.6072 1.2675 1.2675 1.2910 1.2910 1.3025 1.3025 1.4555 1.4555 1.4803 1.4803 1.5170 1.5170 1.7620 1.7620 1.7930 1.7930 1.8302 1.8302 7.3587 7.3587 7.3727 7.3727 7.4125 7.4125 9.3760 9.3760 9.4815 9.4815 10.8493 10.8493 11.1876 11.1876 12.0871 12.0871 12.2899 12.2917 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 0.3901 0.3901 0.1861 0.1861 0.0122 0.0122 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 ( 6973 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1862 -23.1862 -20.8720 -20.8720 -20.8514 -20.8514 -17.7409 -17.7409 -17.4472 -17.4472 -17.4293 -17.4293 -17.3560 -17.3560 -17.3299 -17.3299 -17.3212 -17.3212 -6.9573 -6.9573 -6.7087 -6.7087 -6.6997 -6.6997 -5.6227 -5.6227 -5.5359 -5.5359 -4.8001 -4.8001 -4.7502 -4.7502 -4.6842 -4.6842 -4.6503 -4.6503 -0.2616 -0.2616 0.0756 0.0756 0.1668 0.1668 0.2385 0.2385 0.3545 0.3545 0.3654 0.3654 0.4276 0.4276 0.5514 0.5514 0.6496 0.6496 1.2734 1.2734 1.3494 1.3494 1.3642 1.3642 1.4373 1.4373 1.5209 1.5209 1.5847 1.5847 1.8127 1.8127 1.8418 1.8418 1.8623 1.8623 7.3418 7.3418 7.3524 7.3524 7.3929 7.3929 9.3713 9.3713 9.4686 9.4686 9.8451 9.8451 11.7345 11.7345 11.9149 11.9149 11.9679 11.9679 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 0.6896 0.6896 0.5057 0.5057 0.0495 0.0495 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 ( 6985 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1858 -23.1858 -20.8672 -20.8672 -20.8553 -20.8553 -17.7521 -17.7521 -17.4472 -17.4472 -17.4470 -17.4470 -17.3362 -17.3362 -17.3248 -17.3248 -17.3195 -17.3195 -6.9601 -6.9601 -6.7118 -6.7118 -6.7047 -6.7047 -5.5988 -5.5988 -5.5479 -5.5479 -4.7691 -4.7691 -4.7194 -4.7194 -4.7021 -4.7021 -4.6627 -4.6627 -0.1027 -0.1027 0.1613 0.1613 0.1705 0.1705 0.2187 0.2187 0.3542 0.3542 0.3728 0.3728 0.3782 0.3782 0.5443 0.5443 0.5487 0.5487 1.2229 1.2229 1.2748 1.2748 1.2802 1.2802 1.4937 1.4937 1.5001 1.5001 1.5405 1.5405 1.7980 1.7980 1.8275 1.8275 1.8456 1.8456 7.3535 7.3535 7.3611 7.3611 7.4017 7.4017 9.4734 9.4734 9.4749 9.4749 10.2391 10.2391 11.3919 11.3919 12.0725 12.0725 12.0864 12.0865 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 0.4847 0.4847 0.3495 0.3495 0.0265 0.0265 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 ( 7000 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1860 -23.1860 -20.8695 -20.8695 -20.8528 -20.8528 -17.7433 -17.7433 -17.4417 -17.4417 -17.4330 -17.4330 -17.3496 -17.3496 -17.3396 -17.3396 -17.3221 -17.3221 -6.9544 -6.9544 -6.7044 -6.7044 -6.7002 -6.7002 -5.6047 -5.6047 -5.5396 -5.5396 -4.7879 -4.7879 -4.7148 -4.7148 -4.6906 -4.6906 -4.6481 -4.6481 -0.2454 -0.2454 0.0193 0.0193 0.0988 0.0988 0.1729 0.1729 0.3598 0.3598 0.3876 0.3876 0.4810 0.4810 0.6001 0.6001 0.6209 0.6209 1.2915 1.2915 1.2951 1.2951 1.3598 1.3598 1.4393 1.4393 1.5224 1.5224 1.5707 1.5707 1.7646 1.7646 1.7903 1.7903 1.8846 1.8846 7.3283 7.3283 7.3742 7.3742 7.4094 7.4094 9.3755 9.3755 9.4258 9.4258 10.1511 10.1511 11.7503 11.7503 11.8502 11.8502 12.0511 12.0512 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 0.8573 0.8573 0.1705 0.1705 0.0152 0.0152 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 ( 6999 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1858 -23.1858 -20.8679 -20.8679 -20.8527 -20.8527 -17.7381 -17.7381 -17.4269 -17.4269 -17.4207 -17.4207 -17.3630 -17.3630 -17.3529 -17.3529 -17.3353 -17.3353 -6.9460 -6.9460 -6.6995 -6.6995 -6.6898 -6.6898 -5.5858 -5.5858 -5.5397 -5.5397 -4.7825 -4.7825 -4.6945 -4.6945 -4.6648 -4.6648 -4.6359 -4.6359 -0.3295 -0.3295 -0.0733 -0.0733 -0.0499 -0.0499 0.0573 0.0573 0.3928 0.3928 0.4103 0.4103 0.5967 0.5967 0.6307 0.6307 0.6355 0.6355 1.3088 1.3088 1.3468 1.3468 1.3785 1.3785 1.3957 1.3957 1.5647 1.5647 1.6014 1.6014 1.6813 1.6813 1.7070 1.7070 1.9116 1.9116 7.3047 7.3047 7.3988 7.3988 7.4323 7.4323 9.2478 9.2478 9.4040 9.4040 10.5031 10.5031 11.7310 11.7310 11.8964 11.8964 11.9668 11.9668 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 0.9714 0.9714 0.0326 0.0326 0.0029 0.0029 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 ( 6966 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1856 -23.1856 -20.8638 -20.8638 -20.8560 -20.8560 -17.7447 -17.7447 -17.4326 -17.4326 -17.4223 -17.4223 -17.3555 -17.3555 -17.3436 -17.3436 -17.3406 -17.3406 -6.9466 -6.9466 -6.7031 -6.7031 -6.6885 -6.6885 -5.5698 -5.5698 -5.5461 -5.5461 -4.7582 -4.7582 -4.7071 -4.7071 -4.6467 -4.6467 -4.6395 -4.6395 -0.2688 -0.2688 -0.1261 -0.1261 0.0176 0.0176 0.0862 0.0862 0.3363 0.3363 0.3976 0.3976 0.5702 0.5702 0.6093 0.6093 0.6243 0.6243 1.2989 1.2989 1.3548 1.3548 1.4042 1.4042 1.4167 1.4167 1.4873 1.4873 1.5469 1.5469 1.6823 1.6823 1.7084 1.7084 1.8820 1.8820 7.3262 7.3262 7.3974 7.3974 7.4319 7.4319 9.2491 9.2491 9.4379 9.4379 10.9700 10.9700 11.4615 11.4615 12.0493 12.0493 12.0871 12.0871 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 0.8753 0.8753 0.0359 0.0359 0.0030 0.0030 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 ( 7014 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1857 -23.1857 -20.8618 -20.8618 -20.8593 -20.8593 -17.7530 -17.7530 -17.4470 -17.4470 -17.4365 -17.4365 -17.3447 -17.3447 -17.3296 -17.3296 -17.3223 -17.3223 -6.9553 -6.9553 -6.7094 -6.7094 -6.6992 -6.6992 -5.5739 -5.5739 -5.5550 -5.5550 -4.7409 -4.7409 -4.7243 -4.7243 -4.6769 -4.6769 -4.6568 -4.6568 -0.1605 -0.1605 0.0337 0.0337 0.1649 0.1649 0.2094 0.2094 0.2916 0.2916 0.3788 0.3788 0.4236 0.4236 0.5415 0.5415 0.6072 0.6072 1.2675 1.2675 1.2910 1.2910 1.3025 1.3025 1.4555 1.4555 1.4803 1.4803 1.5170 1.5170 1.7620 1.7620 1.7930 1.7930 1.8302 1.8302 7.3587 7.3587 7.3727 7.3727 7.4125 7.4125 9.3760 9.3760 9.4815 9.4815 10.8493 10.8493 11.1876 11.1876 12.0871 12.0871 12.2899 12.2900 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 0.3902 0.3902 0.1861 0.1861 0.0122 0.0122 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 ( 7000 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1860 -23.1860 -20.8695 -20.8695 -20.8528 -20.8528 -17.7433 -17.7433 -17.4417 -17.4417 -17.4330 -17.4330 -17.3496 -17.3496 -17.3396 -17.3396 -17.3221 -17.3221 -6.9544 -6.9544 -6.7044 -6.7044 -6.7002 -6.7002 -5.6047 -5.6047 -5.5396 -5.5396 -4.7879 -4.7879 -4.7148 -4.7148 -4.6906 -4.6906 -4.6481 -4.6481 -0.2454 -0.2454 0.0193 0.0193 0.0988 0.0988 0.1729 0.1729 0.3598 0.3598 0.3876 0.3876 0.4810 0.4810 0.6001 0.6001 0.6209 0.6209 1.2915 1.2915 1.2951 1.2951 1.3598 1.3598 1.4393 1.4393 1.5224 1.5224 1.5707 1.5707 1.7646 1.7646 1.7903 1.7903 1.8846 1.8846 7.3283 7.3283 7.3742 7.3742 7.4094 7.4094 9.3755 9.3755 9.4258 9.4258 10.1511 10.1511 11.7503 11.7503 11.8502 11.8502 12.0511 12.0513 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 0.8573 0.8573 0.1705 0.1705 0.0152 0.0152 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 ( 6973 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1862 -23.1862 -20.8720 -20.8720 -20.8514 -20.8514 -17.7409 -17.7409 -17.4472 -17.4472 -17.4293 -17.4293 -17.3560 -17.3560 -17.3299 -17.3299 -17.3212 -17.3212 -6.9573 -6.9573 -6.7087 -6.7087 -6.6997 -6.6997 -5.6227 -5.6227 -5.5359 -5.5359 -4.8001 -4.8001 -4.7502 -4.7502 -4.6842 -4.6842 -4.6503 -4.6503 -0.2616 -0.2616 0.0756 0.0756 0.1668 0.1668 0.2385 0.2385 0.3545 0.3545 0.3654 0.3654 0.4276 0.4276 0.5514 0.5514 0.6496 0.6496 1.2734 1.2734 1.3494 1.3494 1.3642 1.3642 1.4373 1.4373 1.5209 1.5209 1.5847 1.5847 1.8127 1.8127 1.8418 1.8418 1.8623 1.8623 7.3418 7.3418 7.3524 7.3524 7.3929 7.3929 9.3713 9.3713 9.4686 9.4686 9.8451 9.8451 11.7345 11.7346 11.9149 11.9677 11.9679 12.1242 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 0.6896 0.6896 0.5057 0.5057 0.0495 0.0495 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 ( 6986 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1856 -23.1856 -20.8633 -20.8633 -20.8569 -20.8569 -17.7480 -17.7480 -17.4403 -17.4403 -17.4244 -17.4244 -17.3567 -17.3567 -17.3398 -17.3398 -17.3277 -17.3277 -6.9500 -6.9500 -6.7059 -6.7059 -6.6920 -6.6920 -5.5736 -5.5736 -5.5472 -5.5472 -4.7533 -4.7533 -4.7118 -4.7118 -4.6619 -4.6619 -4.6431 -4.6431 -0.2475 -0.2475 -0.0804 -0.0804 0.1191 0.1191 0.1604 0.1604 0.2746 0.2746 0.3997 0.3997 0.4737 0.4737 0.6027 0.6027 0.6313 0.6313 1.2953 1.2953 1.3417 1.3417 1.3756 1.3756 1.4088 1.4088 1.4835 1.4835 1.5282 1.5282 1.6904 1.6904 1.7829 1.7829 1.8491 1.8491 7.3454 7.3454 7.3807 7.3807 7.4252 7.4252 9.2892 9.2892 9.4605 9.4605 10.8626 10.8626 11.5016 11.5016 12.0182 12.0182 12.1063 12.1063 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 0.6306 0.6306 0.1132 0.1132 0.0048 0.0048 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 ( 7014 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1857 -23.1857 -20.8618 -20.8618 -20.8593 -20.8593 -17.7530 -17.7530 -17.4470 -17.4470 -17.4365 -17.4365 -17.3447 -17.3447 -17.3296 -17.3296 -17.3223 -17.3223 -6.9553 -6.9553 -6.7094 -6.7094 -6.6992 -6.6992 -5.5739 -5.5739 -5.5550 -5.5550 -4.7409 -4.7409 -4.7243 -4.7243 -4.6769 -4.6769 -4.6568 -4.6568 -0.1605 -0.1605 0.0337 0.0337 0.1649 0.1649 0.2094 0.2094 0.2916 0.2916 0.3788 0.3788 0.4236 0.4236 0.5415 0.5415 0.6072 0.6072 1.2675 1.2675 1.2910 1.2910 1.3025 1.3025 1.4555 1.4555 1.4803 1.4803 1.5170 1.5170 1.7620 1.7620 1.7930 1.7930 1.8302 1.8302 7.3587 7.3587 7.3727 7.3727 7.4125 7.4125 9.3760 9.3760 9.4815 9.4815 10.8493 10.8493 11.1876 11.1876 12.0870 12.0870 12.2900 12.2916 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 0.3902 0.3902 0.1861 0.1861 0.0122 0.0122 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 ( 6986 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1856 -23.1856 -20.8633 -20.8633 -20.8569 -20.8569 -17.7480 -17.7480 -17.4403 -17.4403 -17.4244 -17.4244 -17.3567 -17.3567 -17.3398 -17.3398 -17.3277 -17.3277 -6.9500 -6.9500 -6.7059 -6.7059 -6.6920 -6.6920 -5.5736 -5.5736 -5.5472 -5.5472 -4.7533 -4.7533 -4.7118 -4.7118 -4.6619 -4.6619 -4.6431 -4.6431 -0.2475 -0.2475 -0.0804 -0.0804 0.1191 0.1191 0.1604 0.1604 0.2746 0.2746 0.3997 0.3997 0.4737 0.4737 0.6027 0.6027 0.6313 0.6313 1.2953 1.2953 1.3417 1.3417 1.3756 1.3756 1.4088 1.4088 1.4835 1.4835 1.5282 1.5282 1.6904 1.6904 1.7829 1.7829 1.8491 1.8491 7.3454 7.3454 7.3807 7.3807 7.4252 7.4252 9.2892 9.2892 9.4605 9.4605 10.8626 10.8626 11.5016 11.5016 12.0182 12.0182 12.1063 12.1063 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 0.6306 0.6306 0.1132 0.1132 0.0048 0.0048 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 ( 6966 PWs) bands (ev): -58.4698 -58.4698 -32.9146 -32.9146 -32.0937 -32.0937 -32.0937 -32.0937 -23.1856 -23.1856 -20.8638 -20.8638 -20.8560 -20.8560 -17.7447 -17.7447 -17.4326 -17.4326 -17.4223 -17.4223 -17.3555 -17.3555 -17.3436 -17.3436 -17.3406 -17.3406 -6.9466 -6.9466 -6.7031 -6.7031 -6.6885 -6.6885 -5.5698 -5.5698 -5.5461 -5.5461 -4.7582 -4.7582 -4.7071 -4.7071 -4.6467 -4.6467 -4.6395 -4.6395 -0.2688 -0.2688 -0.1261 -0.1261 0.0176 0.0176 0.0862 0.0862 0.3363 0.3363 0.3976 0.3976 0.5702 0.5702 0.6093 0.6093 0.6243 0.6243 1.2989 1.2989 1.3548 1.3548 1.4042 1.4042 1.4167 1.4167 1.4873 1.4873 1.5469 1.5469 1.6823 1.6823 1.7084 1.7084 1.8820 1.8820 7.3262 7.3262 7.3974 7.3974 7.4319 7.4319 9.2491 9.2491 9.4379 9.4379 10.9700 10.9700 11.4615 11.4615 12.0493 12.0493 12.0871 12.0871 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 0.8753 0.8753 0.0359 0.0359 0.0030 0.0030 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 7.3527 ev ! total energy = -616.02504408 Ry Harris-Foulkes estimate = -616.02504408 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -333.17550977 Ry hartree contribution = 205.65781871 Ry xc contribution = -128.26462332 Ry ewald contribution = -360.24059832 Ry smearing contrib. (-TS) = -0.00213139 Ry convergence has been achieved in 11 iterations Writing output data file KRb2VF6.save init_run : 3.06s CPU 3.50s WALL ( 1 calls) electrons : 82.44s CPU 88.44s WALL ( 1 calls) Called by init_run: wfcinit : 2.15s CPU 2.23s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 65.35s CPU 66.22s WALL ( 11 calls) sum_band : 13.60s CPU 16.00s WALL ( 11 calls) v_of_rho : 0.23s CPU 0.25s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.22s CPU 0.23s WALL ( 12 calls) newd : 3.24s CPU 6.11s WALL ( 12 calls) mix_rho : 0.14s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.20s WALL ( 437 calls) cegterg : 63.12s CPU 63.82s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.16s CPU 1.17s WALL ( 209 calls) addusdens : 2.75s CPU 5.05s WALL ( 11 calls) Called by *egterg: h_psi : 41.36s CPU 41.63s WALL ( 1005 calls) s_psi : 2.59s CPU 2.57s WALL ( 1005 calls) g_psi : 0.05s CPU 0.08s WALL ( 777 calls) cdiaghg : 14.60s CPU 14.71s WALL ( 986 calls) cegterg:over : 2.30s CPU 2.28s WALL ( 777 calls) cegterg:upda : 1.68s CPU 1.89s WALL ( 777 calls) cegterg:last : 0.66s CPU 0.67s WALL ( 209 calls) cdiaghg:chol : 0.81s CPU 0.87s WALL ( 986 calls) cdiaghg:inve : 0.65s CPU 0.64s WALL ( 986 calls) cdiaghg:para : 1.00s CPU 1.14s WALL ( 1972 calls) Called by h_psi: h_psi:vloc : 35.66s CPU 36.00s WALL ( 1005 calls) h_psi:vnl : 5.58s CPU 5.50s WALL ( 1005 calls) add_vuspsi : 2.84s CPU 2.91s WALL ( 1005 calls) General routines calbec : 3.73s CPU 3.57s WALL ( 1214 calls) fft : 0.59s CPU 0.61s WALL ( 356 calls) ffts : 0.04s CPU 0.03s WALL ( 92 calls) fftw : 37.91s CPU 38.24s WALL ( 250700 calls) interpolate : 0.17s CPU 0.16s WALL ( 92 calls) Parallel routines fft_scatter : 12.76s CPU 12.69s WALL ( 251148 calls) PWSCF : 1m30.59s CPU 1m38.89s WALL This run was terminated on: 18: 2:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=