Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36: 2 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 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 89 89 24 3296 3296 469 Max 90 90 26 3299 3299 473 Sum 3205 3205 871 118693 118693 16961 bravais-lattice index = 14 lattice parameter (alat) = 12.0128 a.u. unit-cell volume = 1225.7886 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.012780 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 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: 118693 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 820, 76) NL pseudopotentials 1.39 Mb ( 410, 222) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3298) G-vector shells 0.01 Mb ( 710) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.80 Mb ( 820, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.51 Mb ( 222, 2, 76) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 63.92292, renormalised to 64.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 97.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 13.0 secs total energy = -383.20790730 Ry Harris-Foulkes estimate = -384.09343094 Ry estimated scf accuracy < 1.16215581 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 4.6 total cpu time spent up to now is 22.6 secs total energy = -383.50024765 Ry Harris-Foulkes estimate = -384.01896294 Ry estimated scf accuracy < 1.03876040 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-03, avg # of iterations = 2.2 total cpu time spent up to now is 30.4 secs total energy = -383.72374334 Ry Harris-Foulkes estimate = -383.72518506 Ry estimated scf accuracy < 0.00640648 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 9.4 total cpu time spent up to now is 43.6 secs total energy = -383.72608687 Ry Harris-Foulkes estimate = -383.72613253 Ry estimated scf accuracy < 0.00029522 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-07, avg # of iterations = 3.8 total cpu time spent up to now is 52.3 secs total energy = -383.72617347 Ry Harris-Foulkes estimate = -383.72617876 Ry estimated scf accuracy < 0.00002938 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-08, avg # of iterations = 3.7 total cpu time spent up to now is 61.2 secs total energy = -383.72618567 Ry Harris-Foulkes estimate = -383.72618484 Ry estimated scf accuracy < 0.00000153 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-09, avg # of iterations = 4.0 total cpu time spent up to now is 70.6 secs total energy = -383.72618635 Ry Harris-Foulkes estimate = -383.72618635 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-11, avg # of iterations = 4.0 total cpu time spent up to now is 81.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14841 PWs) bands (ev): -20.5278 -20.5278 -19.4628 -19.4628 -19.4516 -19.4516 -19.4516 -19.4516 -18.9398 -18.9398 -18.9398 -18.9398 -15.0663 -15.0663 -15.0117 -15.0117 -5.5602 -5.5602 -4.3131 -4.3131 -3.9892 -3.9892 -3.2489 -3.2489 -3.2489 -3.2489 -3.1219 -3.1219 -3.1219 -3.1219 -2.4879 -2.4879 -1.9125 -1.9125 -1.9125 -1.9125 -0.7145 -0.7145 -0.4501 -0.4501 -0.4501 -0.4501 -0.3221 -0.3221 -0.3221 -0.3221 -0.0543 -0.0543 -0.0543 -0.0543 -0.0248 -0.0248 0.1223 0.1223 0.3213 0.3213 0.3213 0.3213 0.5853 0.5853 0.6179 0.6179 0.6179 0.6179 7.1537 7.1537 9.3231 9.3231 9.3231 9.3231 9.9142 9.9142 9.9142 9.9142 9.9295 9.9295 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 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 ( 14773 PWs) bands (ev): -20.5213 -20.5213 -19.4657 -19.4657 -19.4545 -19.4545 -19.4506 -19.4506 -18.9413 -18.9413 -18.9413 -18.9413 -15.0648 -15.0648 -15.0222 -15.0222 -5.5450 -5.5450 -4.2303 -4.2303 -3.9601 -3.9601 -3.1633 -3.1633 -3.0889 -3.0889 -3.0682 -3.0682 -3.0419 -3.0419 -2.5295 -2.5295 -2.0099 -2.0099 -2.0042 -2.0042 -0.8012 -0.8012 -0.5868 -0.5868 -0.4955 -0.4955 -0.4541 -0.4541 -0.4358 -0.4358 -0.0492 -0.0492 -0.0259 -0.0259 -0.0222 -0.0222 0.1221 0.1221 0.2170 0.2170 0.3154 0.3154 0.5767 0.5767 0.6063 0.6063 0.6233 0.6233 7.4963 7.4963 9.6019 9.6019 9.6086 9.6086 9.8014 9.8014 10.1866 10.1866 10.2010 10.2010 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 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 ( 14812 PWs) bands (ev): -20.5105 -20.5105 -19.4746 -19.4746 -19.4551 -19.4551 -19.4491 -19.4491 -18.9438 -18.9438 -18.9438 -18.9438 -15.0587 -15.0587 -15.0427 -15.0427 -5.5195 -5.5195 -4.0561 -4.0561 -3.9458 -3.9458 -3.0030 -3.0030 -2.9451 -2.9451 -2.8773 -2.8773 -2.7338 -2.7338 -2.5700 -2.5700 -2.2420 -2.2420 -2.2115 -2.2115 -1.1702 -1.1702 -0.8197 -0.8197 -0.6790 -0.6790 -0.4714 -0.4714 -0.4373 -0.4373 -0.0884 -0.0884 -0.0776 -0.0776 -0.0266 -0.0266 -0.0078 -0.0078 0.2126 0.2126 0.3523 0.3523 0.5568 0.5568 0.5847 0.5847 0.6150 0.6150 8.1766 8.1766 9.5077 9.5077 10.3123 10.3123 10.3249 10.3249 10.7915 10.7915 10.8182 10.8182 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 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 ( 14773 PWs) bands (ev): -20.5213 -20.5213 -19.4657 -19.4657 -19.4545 -19.4545 -19.4506 -19.4506 -18.9413 -18.9413 -18.9413 -18.9413 -15.0648 -15.0648 -15.0222 -15.0222 -5.5450 -5.5450 -4.2303 -4.2303 -3.9601 -3.9601 -3.1633 -3.1633 -3.0889 -3.0889 -3.0682 -3.0682 -3.0419 -3.0419 -2.5295 -2.5295 -2.0099 -2.0099 -2.0042 -2.0042 -0.8012 -0.8012 -0.5868 -0.5868 -0.4955 -0.4955 -0.4541 -0.4541 -0.4358 -0.4358 -0.0492 -0.0492 -0.0259 -0.0259 -0.0222 -0.0222 0.1221 0.1221 0.2170 0.2170 0.3154 0.3154 0.5767 0.5767 0.6063 0.6063 0.6233 0.6233 7.4963 7.4963 9.6019 9.6019 9.6086 9.6086 9.8014 9.8014 10.1866 10.1866 10.2010 10.2010 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 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 ( 14824 PWs) bands (ev): -20.5191 -20.5191 -19.4651 -19.4651 -19.4546 -19.4546 -19.4527 -19.4527 -18.9444 -18.9444 -18.9393 -18.9393 -15.0647 -15.0647 -15.0252 -15.0252 -5.5403 -5.5403 -4.2078 -4.2078 -3.9452 -3.9452 -3.1433 -3.1433 -3.0328 -3.0328 -3.0276 -3.0276 -3.0221 -3.0221 -2.5439 -2.5439 -2.0478 -2.0478 -2.0302 -2.0302 -0.8182 -0.8182 -0.6053 -0.6053 -0.5606 -0.5606 -0.4919 -0.4919 -0.4416 -0.4416 -0.0818 -0.0818 -0.0344 -0.0344 -0.0087 -0.0087 0.0885 0.0885 0.2647 0.2647 0.2730 0.2730 0.5725 0.5725 0.6112 0.6112 0.6153 0.6153 7.5985 7.5985 9.5184 9.5184 9.7010 9.7010 9.7854 9.7854 10.3466 10.3466 10.3693 10.3693 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 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 ( 14807 PWs) bands (ev): -20.5097 -20.5097 -19.4703 -19.4703 -19.4570 -19.4570 -19.4521 -19.4521 -18.9473 -18.9473 -18.9406 -18.9406 -15.0614 -15.0614 -15.0411 -15.0411 -5.5188 -5.5188 -4.0756 -4.0756 -3.9108 -3.9108 -2.9917 -2.9917 -2.9266 -2.9266 -2.8657 -2.8657 -2.7304 -2.7304 -2.5926 -2.5926 -2.2470 -2.2470 -2.2027 -2.2027 -1.0587 -1.0587 -0.8621 -0.8621 -0.7517 -0.7517 -0.5185 -0.5185 -0.4504 -0.4504 -0.1058 -0.1058 -0.0916 -0.0916 -0.0195 -0.0195 0.0745 0.0745 0.1970 0.1970 0.2897 0.2897 0.5547 0.5547 0.5947 0.5947 0.6083 0.6083 8.1499 8.1499 9.6146 9.6146 9.9055 9.9055 10.1854 10.1854 10.6813 10.6813 10.9509 10.9509 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 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 ( 14838 PWs) bands (ev): -20.5061 -20.5061 -19.4729 -19.4729 -19.4580 -19.4580 -19.4512 -19.4512 -18.9461 -18.9461 -18.9435 -18.9435 -15.0559 -15.0559 -15.0514 -15.0514 -5.5101 -5.5101 -3.9853 -3.9853 -3.9330 -3.9330 -2.9052 -2.9052 -2.8654 -2.8654 -2.7698 -2.7698 -2.6853 -2.6853 -2.5089 -2.5089 -2.3713 -2.3713 -2.2989 -2.2989 -1.2447 -1.2447 -0.9575 -0.9575 -0.8046 -0.8046 -0.5058 -0.5058 -0.4783 -0.4783 -0.0755 -0.0755 -0.0461 -0.0461 -0.0145 -0.0145 0.0138 0.0138 0.1591 0.1591 0.2798 0.2798 0.5489 0.5489 0.5851 0.5851 0.6064 0.6064 8.4267 8.4267 9.6043 9.6043 10.2098 10.2098 10.5967 10.5967 10.6740 10.6740 11.0971 11.0971 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 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 ( 14789 PWs) bands (ev): -20.5133 -20.5133 -19.4689 -19.4689 -19.4574 -19.4574 -19.4504 -19.4504 -18.9439 -18.9439 -18.9423 -18.9423 -15.0623 -15.0623 -15.0354 -15.0354 -5.5266 -5.5266 -4.1207 -4.1207 -3.9293 -3.9293 -3.0337 -3.0337 -2.9834 -2.9834 -2.9350 -2.9350 -2.8581 -2.8581 -2.5784 -2.5784 -2.1742 -2.1742 -2.1227 -2.1227 -0.9337 -0.9337 -0.8384 -0.8384 -0.6518 -0.6518 -0.4900 -0.4900 -0.4648 -0.4648 -0.1009 -0.1009 -0.0395 -0.0395 0.0076 0.0076 0.1264 0.1264 0.1718 0.1718 0.2642 0.2642 0.5642 0.5642 0.5954 0.5954 0.6171 0.6171 7.9439 7.9439 9.7000 9.7000 9.7855 9.7855 10.2186 10.2187 10.5434 10.5434 10.5842 10.5842 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 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 ( 14812 PWs) bands (ev): -20.5105 -20.5105 -19.4746 -19.4746 -19.4551 -19.4551 -19.4491 -19.4491 -18.9438 -18.9438 -18.9438 -18.9438 -15.0587 -15.0587 -15.0427 -15.0427 -5.5195 -5.5195 -4.0561 -4.0561 -3.9458 -3.9458 -3.0030 -3.0030 -2.9451 -2.9451 -2.8773 -2.8773 -2.7338 -2.7338 -2.5700 -2.5700 -2.2420 -2.2420 -2.2115 -2.2115 -1.1702 -1.1702 -0.8197 -0.8197 -0.6790 -0.6790 -0.4714 -0.4714 -0.4373 -0.4373 -0.0884 -0.0884 -0.0776 -0.0776 -0.0266 -0.0266 -0.0078 -0.0078 0.2126 0.2126 0.3523 0.3523 0.5568 0.5568 0.5847 0.5847 0.6150 0.6150 8.1766 8.1766 9.5077 9.5077 10.3123 10.3123 10.3249 10.3249 10.7915 10.7915 10.8182 10.8182 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 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 ( 14807 PWs) bands (ev): -20.5097 -20.5097 -19.4702 -19.4702 -19.4570 -19.4570 -19.4521 -19.4521 -18.9473 -18.9473 -18.9406 -18.9406 -15.0614 -15.0614 -15.0411 -15.0411 -5.5188 -5.5188 -4.0756 -4.0756 -3.9108 -3.9108 -2.9917 -2.9917 -2.9266 -2.9266 -2.8657 -2.8657 -2.7304 -2.7304 -2.5926 -2.5926 -2.2470 -2.2470 -2.2027 -2.2027 -1.0587 -1.0587 -0.8621 -0.8621 -0.7517 -0.7517 -0.5185 -0.5185 -0.4504 -0.4504 -0.1058 -0.1058 -0.0916 -0.0916 -0.0195 -0.0195 0.0745 0.0745 0.1970 0.1970 0.2897 0.2897 0.5547 0.5547 0.5947 0.5947 0.6083 0.6083 8.1499 8.1499 9.6146 9.6146 9.9055 9.9055 10.1854 10.1854 10.6813 10.6813 10.9509 10.9512 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 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 ( 14804 PWs) bands (ev): -20.5048 -20.5048 -19.4699 -19.4699 -19.4584 -19.4584 -19.4546 -19.4546 -18.9519 -18.9519 -18.9384 -18.9384 -15.0621 -15.0621 -15.0469 -15.0469 -5.5086 -5.5086 -4.0329 -4.0329 -3.8652 -3.8652 -2.9552 -2.9552 -2.7693 -2.7693 -2.7682 -2.7682 -2.6331 -2.6331 -2.4992 -2.4992 -2.3829 -2.3829 -2.3186 -2.3186 -1.1904 -1.1904 -0.9668 -0.9668 -0.8655 -0.8655 -0.5659 -0.5659 -0.4412 -0.4412 -0.1368 -0.1368 -0.1353 -0.1353 -0.0634 -0.0634 -0.0414 -0.0414 0.2566 0.2566 0.3281 0.3281 0.5369 0.5369 0.5877 0.5877 0.6033 0.6033 8.4143 8.4143 9.5620 9.5620 9.8635 9.8635 9.9368 9.9368 10.5630 10.5630 11.4096 11.4101 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 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 ( 14827 PWs) bands (ev): -20.5025 -20.5025 -19.4701 -19.4701 -19.4600 -19.4600 -19.4546 -19.4546 -18.9511 -18.9511 -18.9402 -18.9402 -15.0593 -15.0593 -15.0527 -15.0527 -5.5033 -5.5033 -3.9796 -3.9796 -3.8727 -3.8727 -2.8839 -2.8839 -2.7142 -2.7142 -2.6542 -2.6542 -2.6113 -2.6113 -2.5731 -2.5731 -2.4577 -2.4577 -2.3162 -2.3162 -1.2826 -1.2826 -1.0838 -1.0838 -0.9129 -0.9129 -0.5619 -0.5619 -0.4595 -0.4595 -0.1074 -0.1074 -0.0804 -0.0804 -0.0537 -0.0537 -0.0285 -0.0285 0.1974 0.1974 0.2913 0.2913 0.5340 0.5340 0.5815 0.5815 0.6031 0.6031 8.5811 8.5811 9.7252 9.7252 10.0558 10.0559 10.1252 10.1252 10.2770 10.2770 11.3190 11.3191 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 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 ( 14838 PWs) bands (ev): -20.5061 -20.5061 -19.4729 -19.4729 -19.4580 -19.4580 -19.4512 -19.4512 -18.9461 -18.9461 -18.9435 -18.9435 -15.0559 -15.0559 -15.0514 -15.0514 -5.5101 -5.5101 -3.9853 -3.9853 -3.9330 -3.9330 -2.9052 -2.9052 -2.8654 -2.8654 -2.7698 -2.7698 -2.6853 -2.6853 -2.5089 -2.5089 -2.3713 -2.3713 -2.2989 -2.2989 -1.2447 -1.2447 -0.9575 -0.9575 -0.8046 -0.8046 -0.5058 -0.5058 -0.4783 -0.4783 -0.0755 -0.0755 -0.0461 -0.0461 -0.0145 -0.0145 0.0138 0.0138 0.1591 0.1591 0.2798 0.2798 0.5489 0.5489 0.5851 0.5851 0.6064 0.6064 8.4267 8.4267 9.6043 9.6043 10.2098 10.2098 10.5967 10.5967 10.6740 10.6740 11.0972 11.0973 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 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 ( 14807 PWs) bands (ev): -20.5097 -20.5097 -19.4703 -19.4703 -19.4570 -19.4570 -19.4521 -19.4521 -18.9473 -18.9473 -18.9406 -18.9406 -15.0614 -15.0614 -15.0411 -15.0411 -5.5188 -5.5188 -4.0756 -4.0756 -3.9108 -3.9108 -2.9917 -2.9917 -2.9266 -2.9266 -2.8657 -2.8657 -2.7304 -2.7304 -2.5926 -2.5926 -2.2470 -2.2470 -2.2027 -2.2027 -1.0587 -1.0587 -0.8621 -0.8621 -0.7517 -0.7517 -0.5185 -0.5185 -0.4504 -0.4504 -0.1058 -0.1058 -0.0916 -0.0916 -0.0195 -0.0195 0.0745 0.0745 0.1970 0.1970 0.2897 0.2897 0.5547 0.5547 0.5947 0.5947 0.6083 0.6083 8.1499 8.1499 9.6146 9.6146 9.9055 9.9055 10.1854 10.1854 10.6813 10.6813 10.9509 10.9509 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 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 ( 14789 PWs) bands (ev): -20.5133 -20.5133 -19.4689 -19.4689 -19.4574 -19.4574 -19.4504 -19.4504 -18.9439 -18.9439 -18.9423 -18.9423 -15.0623 -15.0623 -15.0354 -15.0354 -5.5266 -5.5266 -4.1207 -4.1207 -3.9293 -3.9293 -3.0337 -3.0337 -2.9834 -2.9834 -2.9350 -2.9350 -2.8581 -2.8581 -2.5784 -2.5784 -2.1742 -2.1742 -2.1227 -2.1227 -0.9337 -0.9337 -0.8384 -0.8384 -0.6518 -0.6518 -0.4900 -0.4900 -0.4648 -0.4648 -0.1009 -0.1009 -0.0395 -0.0395 0.0076 0.0076 0.1264 0.1264 0.1718 0.1718 0.2642 0.2642 0.5642 0.5642 0.5954 0.5954 0.6171 0.6171 7.9439 7.9439 9.7000 9.7000 9.7855 9.7855 10.2187 10.2187 10.5434 10.5434 10.5842 10.5842 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 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 ( 14822 PWs) bands (ev): -20.5039 -20.5039 -19.4700 -19.4700 -19.4596 -19.4596 -19.4541 -19.4541 -18.9489 -18.9489 -18.9417 -18.9417 -15.0585 -15.0585 -15.0517 -15.0517 -5.5060 -5.5060 -3.9828 -3.9828 -3.8935 -3.8935 -2.8691 -2.8691 -2.7984 -2.7984 -2.7198 -2.7198 -2.6603 -2.6603 -2.4928 -2.4928 -2.4312 -2.4312 -2.3310 -2.3310 -1.1937 -1.1937 -1.0835 -1.0835 -0.8883 -0.8883 -0.5433 -0.5433 -0.4711 -0.4711 -0.1050 -0.1050 -0.0690 -0.0690 -0.0290 -0.0290 0.0671 0.0671 0.1711 0.1711 0.2326 0.2326 0.5385 0.5385 0.5906 0.5906 0.5988 0.5988 8.5072 8.5072 9.7243 9.7243 10.0323 10.0323 10.3454 10.3454 10.5943 10.5943 11.0755 11.0755 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 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 ( 14838 PWs) bands (ev): -20.5061 -20.5061 -19.4729 -19.4729 -19.4580 -19.4580 -19.4512 -19.4512 -18.9461 -18.9461 -18.9435 -18.9435 -15.0559 -15.0559 -15.0514 -15.0514 -5.5101 -5.5101 -3.9853 -3.9853 -3.9330 -3.9330 -2.9052 -2.9052 -2.8654 -2.8654 -2.7698 -2.7698 -2.6853 -2.6853 -2.5089 -2.5089 -2.3713 -2.3713 -2.2989 -2.2989 -1.2447 -1.2447 -0.9575 -0.9575 -0.8046 -0.8046 -0.5058 -0.5058 -0.4783 -0.4783 -0.0755 -0.0755 -0.0461 -0.0461 -0.0145 -0.0145 0.0138 0.0138 0.1591 0.1591 0.2798 0.2798 0.5489 0.5489 0.5851 0.5851 0.6064 0.6064 8.4267 8.4267 9.6043 9.6043 10.2098 10.2098 10.5967 10.5967 10.6740 10.6740 11.0972 11.0974 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 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 ( 14822 PWs) bands (ev): -20.5039 -20.5039 -19.4700 -19.4700 -19.4596 -19.4596 -19.4541 -19.4541 -18.9489 -18.9489 -18.9417 -18.9417 -15.0585 -15.0585 -15.0517 -15.0517 -5.5060 -5.5060 -3.9828 -3.9828 -3.8935 -3.8935 -2.8691 -2.8691 -2.7984 -2.7984 -2.7198 -2.7198 -2.6603 -2.6603 -2.4928 -2.4928 -2.4312 -2.4312 -2.3310 -2.3310 -1.1937 -1.1937 -1.0835 -1.0835 -0.8883 -0.8883 -0.5433 -0.5433 -0.4711 -0.4711 -0.1050 -0.1050 -0.0690 -0.0690 -0.0290 -0.0290 0.0671 0.0671 0.1711 0.1711 0.2326 0.2326 0.5385 0.5385 0.5906 0.5906 0.5988 0.5988 8.5072 8.5072 9.7243 9.7243 10.0323 10.0323 10.3454 10.3454 10.5943 10.5943 11.0755 11.0757 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 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 ( 14827 PWs) bands (ev): -20.5025 -20.5025 -19.4701 -19.4701 -19.4600 -19.4600 -19.4546 -19.4546 -18.9511 -18.9511 -18.9402 -18.9402 -15.0593 -15.0593 -15.0527 -15.0527 -5.5033 -5.5033 -3.9796 -3.9796 -3.8727 -3.8727 -2.8839 -2.8839 -2.7142 -2.7142 -2.6542 -2.6542 -2.6113 -2.6113 -2.5731 -2.5731 -2.4577 -2.4577 -2.3162 -2.3162 -1.2826 -1.2826 -1.0838 -1.0838 -0.9129 -0.9129 -0.5619 -0.5619 -0.4595 -0.4595 -0.1074 -0.1074 -0.0804 -0.0804 -0.0537 -0.0537 -0.0285 -0.0285 0.1974 0.1974 0.2913 0.2913 0.5340 0.5340 0.5815 0.5815 0.6031 0.6031 8.5811 8.5811 9.7252 9.7252 10.0558 10.0558 10.1252 10.1252 10.2770 10.2770 11.3191 11.3192 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 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 3.4392 ev ! total energy = -383.72618637 Ry Harris-Foulkes estimate = -383.72618637 Ry estimated scf accuracy < 5.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -230.61751639 Ry hartree contribution = 148.88408902 Ry xc contribution = -77.26390779 Ry ewald contribution = -224.72885121 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Cs2GeF6.save init_run : 2.49s CPU 2.61s WALL ( 1 calls) electrons : 75.81s CPU 77.91s WALL ( 1 calls) Called by init_run: wfcinit : 2.03s CPU 2.07s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 66.55s CPU 68.48s WALL ( 8 calls) sum_band : 7.60s CPU 7.64s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.06s WALL ( 9 calls) newd : 1.72s CPU 1.75s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.32s WALL ( 323 calls) cegterg : 61.43s CPU 62.89s WALL ( 152 calls) Called by sum_band: sum_band:bec : 0.20s CPU 0.18s WALL ( 152 calls) addusdens : 0.10s CPU 0.12s WALL ( 8 calls) Called by *egterg: h_psi : 41.88s CPU 42.17s WALL ( 902 calls) s_psi : 2.00s CPU 2.01s WALL ( 902 calls) g_psi : 0.11s CPU 0.12s WALL ( 731 calls) cdiaghg : 10.77s CPU 10.90s WALL ( 883 calls) cegterg:over : 3.03s CPU 3.11s WALL ( 731 calls) cegterg:upda : 3.02s CPU 3.04s WALL ( 731 calls) cegterg:last : 0.80s CPU 0.79s WALL ( 152 calls) cdiaghg:chol : 0.64s CPU 0.64s WALL ( 883 calls) cdiaghg:inve : 0.40s CPU 0.45s WALL ( 883 calls) cdiaghg:para : 0.89s CPU 0.81s WALL ( 1766 calls) Called by h_psi: h_psi:vloc : 35.66s CPU 35.97s WALL ( 902 calls) h_psi:vnl : 6.08s CPU 6.05s WALL ( 902 calls) add_vuspsi : 3.38s CPU 3.35s WALL ( 902 calls) General routines calbec : 3.51s CPU 3.52s WALL ( 1054 calls) fft : 0.08s CPU 0.08s WALL ( 167 calls) fftw : 39.48s CPU 39.51s WALL ( 164448 calls) Parallel routines fft_scatter : 12.62s CPU 12.69s WALL ( 164615 calls) PWSCF : 1m22.16s CPU 1m26.65s WALL This run was terminated on: 17:37:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=