Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23: 3:18 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 59 52 14 2420 2012 284 Max 60 53 15 2425 2034 288 Sum 4289 3811 1029 174387 145591 20541 bravais-lattice index = 14 lattice parameter (alat) = 19.7325 a.u. unit-cell volume = 3344.6281 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 144.00 number of Kohn-Sham states= 172 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 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)= 19.732519 celldm(2)= 0.653610 celldm(3)= 0.691821 celldm(4)= 0.270600 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.653610 0.000000 ) a(3) = ( 0.000000 0.187207 0.666011 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.529963 -0.430053 ) b(3) = ( 0.000000 0.000000 1.501477 ) 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Ge 4.00 72.64000 Ge( 1.00) S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.3268052 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.3268052 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.5004924), wk = 0.0740741 k( 3) = ( 0.0000000 0.5099878 -0.1433511), wk = 0.0740741 k( 4) = ( 0.0000000 0.5099878 0.3571413), wk = 0.0740741 k( 5) = ( 0.0000000 0.5099878 -0.6438435), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.5004924), wk = 0.1481481 k( 8) = ( 0.3333333 0.5099878 -0.1433511), wk = 0.1481481 k( 9) = ( 0.3333333 0.5099878 0.3571413), wk = 0.1481481 k( 10) = ( 0.3333333 0.5099878 -0.6438435), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 174387 G-vectors FFT dimensions: ( 96, 60, 64) Smooth grid: 145591 G-vectors FFT dimensions: ( 90, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.34 Mb ( 512, 172) NL pseudopotentials 2.34 Mb ( 256, 600) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2424) G-vector shells 0.02 Mb ( 2424) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.38 Mb ( 512, 688) Each subspace H/S matrix 0.20 Mb ( 114, 114) Each matrix 3.15 Mb ( 600, 2, 172) Arrays for rho mixing 0.70 Mb ( 5760, 8) Initial potential from superposition of free atoms starting charge 143.99269, renormalised to 144.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 78.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 28.2 secs total energy = -838.47593711 Ry Harris-Foulkes estimate = -839.34028279 Ry estimated scf accuracy < 1.25619980 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 2.3 total cpu time spent up to now is 40.6 secs total energy = -838.74608567 Ry Harris-Foulkes estimate = -839.20527917 Ry estimated scf accuracy < 0.87099094 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 51.7 secs total energy = -838.94655944 Ry Harris-Foulkes estimate = -838.96760343 Ry estimated scf accuracy < 0.04208763 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.92E-05, avg # of iterations = 6.7 total cpu time spent up to now is 67.9 secs total energy = -838.95828805 Ry Harris-Foulkes estimate = -838.96283497 Ry estimated scf accuracy < 0.01015664 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-06, avg # of iterations = 3.2 total cpu time spent up to now is 80.2 secs total energy = -838.96035739 Ry Harris-Foulkes estimate = -838.96062257 Ry estimated scf accuracy < 0.00052025 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-07, avg # of iterations = 3.2 total cpu time spent up to now is 92.3 secs total energy = -838.96050891 Ry Harris-Foulkes estimate = -838.96054054 Ry estimated scf accuracy < 0.00006337 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-08, avg # of iterations = 2.7 total cpu time spent up to now is 104.0 secs total energy = -838.96052652 Ry Harris-Foulkes estimate = -838.96053029 Ry estimated scf accuracy < 0.00000902 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-09, avg # of iterations = 2.9 total cpu time spent up to now is 115.8 secs total energy = -838.96052910 Ry Harris-Foulkes estimate = -838.96052919 Ry estimated scf accuracy < 0.00000069 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.77E-10, avg # of iterations = 2.9 total cpu time spent up to now is 128.8 secs total energy = -838.96052931 Ry Harris-Foulkes estimate = -838.96052936 Ry estimated scf accuracy < 0.00000013 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-11, avg # of iterations = 2.8 total cpu time spent up to now is 140.5 secs total energy = -838.96052935 Ry Harris-Foulkes estimate = -838.96052937 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 2.0 total cpu time spent up to now is 151.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18199 PWs) bands (ev): -11.9477 -11.9477 -11.9468 -11.9468 -11.9445 -11.9445 -11.9412 -11.9412 -11.9317 -11.9317 -11.9302 -11.9302 -11.9245 -11.9245 -11.9237 -11.9237 -9.4548 -9.4548 -9.4474 -9.4474 -9.4243 -9.4243 -9.4161 -9.4161 -9.4148 -9.4148 -9.3893 -9.3893 -9.3849 -9.3849 -9.3810 -9.3810 -9.3599 -9.3599 -9.3599 -9.3599 -9.3590 -9.3590 -9.3515 -9.3515 -8.8675 -8.8675 -8.6111 -8.6111 -7.4017 -7.4017 -7.1959 -7.1959 -7.0449 -7.0449 -6.8751 -6.8751 -6.8032 -6.8032 -6.7047 -6.7047 -6.5917 -6.5917 -6.2693 -6.2693 -6.1674 -6.1674 -6.0468 -6.0468 -3.0038 -3.0038 -2.7664 -2.7664 -2.5349 -2.5349 -2.1726 -2.1726 -1.7325 -1.7325 -1.6691 -1.6691 -0.7871 -0.7871 0.0749 0.0749 0.6882 0.6882 0.8669 0.8669 1.2538 1.2538 1.3807 1.3807 1.5139 1.5139 1.5807 1.5807 1.8395 1.8395 1.9833 1.9833 2.1118 2.1118 2.2856 2.2856 2.3311 2.3311 2.8244 2.8244 3.0134 3.0134 3.1029 3.1029 3.1382 3.1382 3.3931 3.3931 3.4840 3.4840 3.6794 3.6794 3.7329 3.7329 3.7870 3.7870 3.9113 3.9113 4.2372 4.2372 4.3847 4.3847 4.3954 4.3954 4.4520 4.4520 4.6421 4.6421 4.7403 4.7403 4.7614 4.7614 4.8265 4.8265 4.9489 4.9489 5.2401 5.2401 5.2606 5.2606 7.2793 7.2793 7.3149 7.3149 7.5113 7.5113 7.6811 7.6811 8.0532 8.0532 8.2393 8.2393 8.2517 8.2517 8.5766 8.5766 8.9500 8.9500 9.0203 9.0203 9.2274 9.2274 9.4899 9.4899 9.6663 9.6663 9.7303 9.7303 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5005 ( 18199 PWs) bands (ev): -11.9476 -11.9476 -11.9469 -11.9469 -11.9445 -11.9445 -11.9413 -11.9413 -11.9316 -11.9316 -11.9302 -11.9302 -11.9246 -11.9246 -11.9237 -11.9237 -9.4576 -9.4576 -9.4457 -9.4457 -9.4243 -9.4243 -9.4184 -9.4184 -9.4149 -9.4149 -9.3896 -9.3896 -9.3844 -9.3844 -9.3799 -9.3799 -9.3624 -9.3624 -9.3605 -9.3605 -9.3589 -9.3589 -9.3513 -9.3513 -8.7646 -8.7646 -8.6238 -8.6238 -7.3372 -7.3372 -7.2633 -7.2633 -7.2284 -7.2284 -6.8334 -6.8334 -6.8114 -6.8114 -6.7414 -6.7414 -6.6297 -6.6297 -6.2911 -6.2911 -6.1140 -6.1140 -6.0937 -6.0937 -2.9008 -2.9008 -2.7508 -2.7508 -2.2187 -2.2187 -1.8856 -1.8856 -1.7994 -1.7994 -1.7064 -1.7064 -0.9092 -0.9092 -0.0964 -0.0964 0.6824 0.6824 0.8735 0.8735 1.3528 1.3528 1.3828 1.3828 1.4536 1.4536 1.6848 1.6848 1.8162 1.8162 2.1006 2.1006 2.1128 2.1128 2.2522 2.2522 2.4380 2.4380 2.4906 2.4906 2.6836 2.6836 3.0033 3.0033 3.2885 3.2885 3.3475 3.3475 3.4061 3.4061 3.6215 3.6215 3.7490 3.7490 3.8120 3.8120 3.9166 3.9166 4.0655 4.0655 4.2110 4.2110 4.3019 4.3019 4.4047 4.4047 4.4874 4.4874 4.5736 4.5736 4.6165 4.6165 4.8905 4.8905 5.1150 5.1150 5.3013 5.3013 5.3996 5.3996 7.3451 7.3451 7.5264 7.5264 7.6407 7.6407 7.8674 7.8674 8.0051 8.0051 8.3424 8.3424 8.4544 8.4544 8.8008 8.8008 8.9495 8.9495 9.2921 9.2921 9.4051 9.4051 9.6195 9.6195 9.7529 9.7529 9.9713 9.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5100-0.1434 ( 18188 PWs) bands (ev): -11.9476 -11.9476 -11.9470 -11.9470 -11.9442 -11.9442 -11.9427 -11.9427 -11.9299 -11.9299 -11.9291 -11.9291 -11.9248 -11.9248 -11.9244 -11.9244 -9.4519 -9.4519 -9.4458 -9.4458 -9.4296 -9.4296 -9.4222 -9.4222 -9.4001 -9.4001 -9.3884 -9.3884 -9.3821 -9.3821 -9.3785 -9.3785 -9.3640 -9.3640 -9.3621 -9.3621 -9.3592 -9.3592 -9.3553 -9.3553 -8.6174 -8.6174 -8.3675 -8.3675 -7.9566 -7.9566 -7.7247 -7.7247 -6.9459 -6.9459 -6.8047 -6.8047 -6.7530 -6.7530 -6.6453 -6.6453 -6.4658 -6.4658 -6.4464 -6.4464 -6.0740 -6.0740 -6.0374 -6.0374 -2.6048 -2.6048 -2.5218 -2.5218 -2.2257 -2.2257 -2.0468 -2.0468 -1.8732 -1.8732 -1.2461 -1.2461 -1.1573 -1.1573 -0.2404 -0.2404 0.6856 0.6856 0.8304 0.8304 0.9846 0.9846 1.1420 1.1420 1.1955 1.1955 1.5792 1.5792 1.6364 1.6364 2.1031 2.1031 2.1744 2.1744 2.3472 2.3472 2.5131 2.5131 2.8657 2.8657 2.9754 2.9754 3.0863 3.0863 3.1291 3.1291 3.3810 3.3810 3.4613 3.4613 3.5040 3.5040 3.7957 3.7957 3.8747 3.8747 4.0654 4.0654 4.1293 4.1293 4.1992 4.1992 4.3089 4.3089 4.5413 4.5413 4.6249 4.6249 4.6817 4.6817 4.7646 4.7646 4.8149 4.8149 4.9364 4.9364 5.0308 5.0308 5.1569 5.1569 7.4047 7.4047 7.5392 7.5392 7.8562 7.8562 7.9964 7.9964 8.2965 8.2965 8.4520 8.4520 8.5879 8.5879 8.7143 8.7143 8.8960 8.8960 9.0946 9.0946 9.3822 9.3822 9.5835 9.5836 9.7121 9.7121 9.8348 9.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5100 0.3571 ( 18235 PWs) bands (ev): -11.9477 -11.9477 -11.9471 -11.9471 -11.9442 -11.9442 -11.9427 -11.9427 -11.9300 -11.9300 -11.9291 -11.9291 -11.9248 -11.9248 -11.9244 -11.9244 -9.4551 -9.4551 -9.4502 -9.4502 -9.4289 -9.4289 -9.4207 -9.4207 -9.4018 -9.4018 -9.3893 -9.3893 -9.3828 -9.3828 -9.3782 -9.3782 -9.3651 -9.3651 -9.3625 -9.3625 -9.3587 -9.3587 -9.3552 -9.3552 -8.5661 -8.5661 -8.3642 -8.3642 -7.8212 -7.8212 -7.7792 -7.7792 -7.0440 -7.0440 -6.8556 -6.8556 -6.7527 -6.7527 -6.6396 -6.6396 -6.5382 -6.5382 -6.4246 -6.4246 -6.1226 -6.1226 -6.0724 -6.0724 -2.6141 -2.6141 -2.3589 -2.3589 -2.1396 -2.1396 -2.0381 -2.0381 -1.7883 -1.7883 -1.2361 -1.2361 -1.1350 -1.1350 -0.3095 -0.3095 0.7185 0.7185 1.0161 1.0161 1.0989 1.0989 1.2632 1.2632 1.3174 1.3174 1.6464 1.6464 1.7746 1.7746 1.9388 1.9388 2.1482 2.1482 2.3428 2.3428 2.4883 2.4883 2.7698 2.7698 2.8533 2.8533 2.8986 2.8986 3.0794 3.0794 3.2506 3.2506 3.3020 3.3020 3.5531 3.5531 3.7554 3.7554 3.8092 3.8092 3.9758 3.9758 4.0515 4.0515 4.1321 4.1321 4.2867 4.2867 4.4829 4.4829 4.5289 4.5289 4.5955 4.5955 4.6061 4.6061 4.7207 4.7207 4.8526 4.8526 4.9041 4.9041 5.2411 5.2411 7.3951 7.3951 7.5143 7.5143 7.9964 7.9964 8.2429 8.2429 8.3539 8.3539 8.4882 8.4882 8.6664 8.6664 8.9156 8.9156 9.1028 9.1028 9.2159 9.2159 9.3492 9.3492 9.4939 9.4939 9.6002 9.6002 9.8746 9.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5100-0.6438 ( 18201 PWs) bands (ev): -11.9477 -11.9477 -11.9470 -11.9470 -11.9442 -11.9442 -11.9428 -11.9428 -11.9299 -11.9299 -11.9291 -11.9291 -11.9249 -11.9249 -11.9243 -11.9243 -9.4559 -9.4559 -9.4472 -9.4472 -9.4298 -9.4298 -9.4209 -9.4209 -9.4008 -9.4008 -9.3889 -9.3889 -9.3823 -9.3823 -9.3786 -9.3786 -9.3654 -9.3654 -9.3620 -9.3620 -9.3597 -9.3597 -9.3552 -9.3552 -8.4759 -8.4759 -8.4068 -8.4068 -7.9446 -7.9446 -7.7256 -7.7256 -7.1567 -7.1567 -6.8050 -6.8050 -6.6797 -6.6797 -6.6680 -6.6680 -6.4873 -6.4873 -6.4733 -6.4733 -6.1343 -6.1343 -6.0256 -6.0256 -2.6244 -2.6244 -2.2195 -2.2195 -2.1660 -2.1660 -1.8723 -1.8723 -1.8156 -1.8156 -1.2554 -1.2554 -1.1521 -1.1521 -0.5162 -0.5162 0.5391 0.5391 0.8056 0.8056 1.2136 1.2136 1.3288 1.3288 1.3539 1.3539 1.5517 1.5517 1.6949 1.6949 1.9320 1.9320 2.3206 2.3206 2.3679 2.3679 2.4765 2.4765 2.6029 2.6029 2.8900 2.8900 2.9926 2.9926 3.0591 3.0591 3.1384 3.1384 3.5430 3.5430 3.6104 3.6104 3.6868 3.6868 3.8998 3.8998 3.9715 3.9715 4.1719 4.1719 4.2509 4.2509 4.3213 4.3213 4.3650 4.3650 4.4559 4.4559 4.5679 4.5679 4.6037 4.6037 4.7017 4.7017 4.8761 4.8761 5.0018 5.0018 5.1251 5.1251 7.4484 7.4484 7.7329 7.7329 8.1296 8.1296 8.2922 8.2922 8.3720 8.3720 8.4415 8.4415 8.7152 8.7152 8.8483 8.8483 9.0426 9.0426 9.1967 9.1967 9.3896 9.3896 9.5249 9.5249 9.6742 9.6742 9.9107 9.9107 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 18161 PWs) bands (ev): -11.9474 -11.9474 -11.9466 -11.9466 -11.9440 -11.9440 -11.9421 -11.9421 -11.9315 -11.9315 -11.9308 -11.9308 -11.9242 -11.9242 -11.9239 -11.9239 -9.4525 -9.4525 -9.4490 -9.4490 -9.4220 -9.4220 -9.4171 -9.4171 -9.4113 -9.4113 -9.3991 -9.3991 -9.3815 -9.3815 -9.3803 -9.3803 -9.3608 -9.3608 -9.3600 -9.3600 -9.3566 -9.3566 -9.3532 -9.3532 -8.8117 -8.8117 -8.6852 -8.6852 -7.3390 -7.3390 -7.2393 -7.2393 -7.0063 -7.0063 -6.9219 -6.9219 -6.7993 -6.7993 -6.7761 -6.7761 -6.4236 -6.4236 -6.2374 -6.2374 -6.2274 -6.2274 -6.1235 -6.1235 -2.9448 -2.9448 -2.8248 -2.8248 -2.3618 -2.3618 -2.1414 -2.1414 -1.8501 -1.8501 -1.8370 -1.8370 -0.6149 -0.6149 -0.2149 -0.2149 0.8302 0.8302 0.9958 0.9958 1.2274 1.2274 1.2662 1.2662 1.3776 1.3776 1.6545 1.6545 1.8515 1.8515 2.1036 2.1036 2.2301 2.2301 2.3500 2.3500 2.4120 2.4120 2.7696 2.7696 2.8961 2.8961 2.9816 2.9816 3.3938 3.3938 3.5039 3.5039 3.5286 3.5286 3.6603 3.6603 3.7273 3.7273 3.9427 3.9427 4.0223 4.0223 4.0757 4.0757 4.1729 4.1729 4.2309 4.2309 4.3349 4.3349 4.5936 4.5936 4.6669 4.6669 4.7693 4.7693 4.9261 4.9261 5.0407 5.0407 5.0532 5.0532 5.1205 5.1205 7.3868 7.3868 7.5458 7.5458 7.5826 7.5826 7.8290 7.8290 8.0166 8.0166 8.1851 8.1851 8.3278 8.3278 8.5614 8.5614 8.9533 8.9533 9.1649 9.1649 9.3148 9.3148 9.4466 9.4466 9.5599 9.5599 9.7138 9.7138 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.5005 ( 18182 PWs) bands (ev): -11.9473 -11.9473 -11.9466 -11.9466 -11.9440 -11.9440 -11.9422 -11.9422 -11.9314 -11.9314 -11.9307 -11.9307 -11.9243 -11.9243 -11.9239 -11.9239 -9.4544 -9.4544 -9.4485 -9.4485 -9.4230 -9.4230 -9.4176 -9.4176 -9.4111 -9.4111 -9.3985 -9.3985 -9.3817 -9.3817 -9.3801 -9.3801 -9.3625 -9.3625 -9.3617 -9.3617 -9.3563 -9.3563 -9.3529 -9.3529 -8.7304 -8.7304 -8.6599 -8.6599 -7.3566 -7.3566 -7.3091 -7.3091 -7.1212 -7.1212 -6.9482 -6.9482 -6.8089 -6.8089 -6.8003 -6.8003 -6.4099 -6.4099 -6.2651 -6.2651 -6.1663 -6.1663 -6.1519 -6.1519 -2.8633 -2.8633 -2.7904 -2.7904 -2.1498 -2.1498 -1.9766 -1.9766 -1.8041 -1.8041 -1.7526 -1.7526 -0.7217 -0.7217 -0.3195 -0.3195 0.7889 0.7889 0.9078 0.9078 1.2053 1.2053 1.3705 1.3705 1.5585 1.5585 1.5918 1.5918 1.9857 1.9857 2.0638 2.0638 2.0927 2.0927 2.2679 2.2679 2.3611 2.3611 2.4726 2.4726 2.8843 2.8843 3.0908 3.0908 3.2939 3.2939 3.3676 3.3676 3.4462 3.4462 3.6139 3.6139 3.6652 3.6652 3.7636 3.7636 3.8875 3.8875 4.1185 4.1185 4.1704 4.1704 4.2839 4.2839 4.3318 4.3318 4.5163 4.5163 4.6314 4.6314 4.7640 4.7640 4.8784 4.8784 5.0756 5.0756 5.1107 5.1107 5.1820 5.1820 7.4486 7.4486 7.5055 7.5055 7.7837 7.7837 7.9150 7.9150 8.1343 8.1343 8.3132 8.3132 8.4928 8.4928 8.8357 8.8357 8.9256 8.9256 9.2960 9.2960 9.3884 9.3884 9.4897 9.4897 9.6742 9.6742 9.7936 9.7936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5100-0.1434 ( 18202 PWs) bands (ev): -11.9472 -11.9472 -11.9463 -11.9463 -11.9445 -11.9445 -11.9435 -11.9435 -11.9297 -11.9297 -11.9293 -11.9293 -11.9252 -11.9252 -11.9240 -11.9240 -9.4502 -9.4502 -9.4463 -9.4463 -9.4311 -9.4311 -9.4200 -9.4200 -9.3994 -9.3994 -9.3919 -9.3919 -9.3818 -9.3818 -9.3786 -9.3786 -9.3636 -9.3636 -9.3613 -9.3613 -9.3593 -9.3593 -9.3561 -9.3561 -8.5655 -8.5655 -8.4440 -8.4440 -7.8920 -7.8920 -7.7794 -7.7794 -6.9240 -6.9240 -6.8618 -6.8618 -6.7369 -6.7369 -6.6844 -6.6844 -6.3892 -6.3892 -6.3193 -6.3193 -6.1429 -6.1429 -6.1011 -6.1011 -2.5466 -2.5466 -2.4219 -2.4219 -2.3574 -2.3574 -2.1380 -2.1380 -1.7397 -1.7397 -1.4233 -1.4233 -0.9538 -0.9538 -0.5218 -0.5218 0.7306 0.7306 0.8144 0.8144 1.0525 1.0525 1.1539 1.1539 1.3767 1.3767 1.6028 1.6028 1.7249 1.7249 1.9773 1.9773 2.2012 2.2012 2.2420 2.2420 2.4900 2.4900 2.7351 2.7351 3.0683 3.0683 3.1747 3.1747 3.3365 3.3365 3.4448 3.4448 3.5182 3.5182 3.6050 3.6050 3.7129 3.7129 3.8442 3.8442 3.9954 3.9954 4.0948 4.0948 4.1977 4.1977 4.3048 4.3048 4.3961 4.3961 4.4700 4.4700 4.6695 4.6695 4.6913 4.6913 4.8113 4.8113 4.9315 4.9315 5.0317 5.0317 5.1003 5.1003 7.6446 7.6446 7.7628 7.7628 7.8920 7.8920 8.1181 8.1181 8.2423 8.2423 8.4161 8.4161 8.4597 8.4597 8.6530 8.6530 8.9871 8.9871 9.1235 9.1235 9.3401 9.3401 9.4285 9.4285 9.5783 9.5783 9.6460 9.6460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5100 0.3571 ( 18228 PWs) bands (ev): -11.9472 -11.9472 -11.9463 -11.9463 -11.9445 -11.9445 -11.9435 -11.9435 -11.9298 -11.9298 -11.9294 -11.9294 -11.9252 -11.9252 -11.9240 -11.9240 -9.4530 -9.4530 -9.4501 -9.4501 -9.4309 -9.4309 -9.4194 -9.4194 -9.4008 -9.4008 -9.3924 -9.3924 -9.3826 -9.3826 -9.3786 -9.3786 -9.3644 -9.3644 -9.3620 -9.3620 -9.3593 -9.3593 -9.3552 -9.3552 -8.5207 -8.5207 -8.4205 -8.4205 -7.8071 -7.8071 -7.7851 -7.7851 -7.0061 -7.0061 -6.9007 -6.9007 -6.8028 -6.8028 -6.7173 -6.7173 -6.4045 -6.4045 -6.2804 -6.2804 -6.2073 -6.2073 -6.1250 -6.1250 -2.5350 -2.5350 -2.3381 -2.3381 -2.2526 -2.2526 -2.0451 -2.0451 -1.7111 -1.7111 -1.4467 -1.4467 -0.9055 -0.9055 -0.5311 -0.5311 0.8097 0.8097 0.9651 0.9651 1.1549 1.1549 1.2525 1.2525 1.4411 1.4411 1.6282 1.6282 1.6985 1.6985 1.8625 1.8625 2.1946 2.1946 2.3959 2.3959 2.5296 2.5296 2.6752 2.6752 2.8825 2.8825 2.9809 2.9809 3.2989 3.2989 3.4144 3.4144 3.4844 3.4844 3.6168 3.6168 3.6618 3.6618 3.7562 3.7562 3.8660 3.8660 3.9274 3.9274 4.1779 4.1779 4.2390 4.2390 4.3562 4.3562 4.4379 4.4379 4.5057 4.5057 4.5680 4.5680 4.6834 4.6834 4.8241 4.8241 4.9301 4.9301 5.0710 5.0710 7.5838 7.5838 7.7895 7.7895 7.9461 7.9461 8.1734 8.1734 8.3591 8.3591 8.4759 8.4759 8.6189 8.6189 8.8131 8.8131 9.0609 9.0609 9.2084 9.2084 9.4205 9.4205 9.6147 9.6147 9.7647 9.7647 9.8641 9.8641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5100-0.6438 ( 18209 PWs) bands (ev): -11.9472 -11.9472 -11.9463 -11.9463 -11.9446 -11.9446 -11.9435 -11.9435 -11.9297 -11.9297 -11.9294 -11.9294 -11.9252 -11.9252 -11.9240 -11.9240 -9.4531 -9.4531 -9.4479 -9.4479 -9.4319 -9.4319 -9.4190 -9.4190 -9.3997 -9.3997 -9.3919 -9.3919 -9.3823 -9.3823 -9.3788 -9.3788 -9.3647 -9.3647 -9.3625 -9.3625 -9.3589 -9.3589 -9.3556 -9.3556 -8.4587 -8.4587 -8.4233 -8.4233 -7.8951 -7.8951 -7.7864 -7.7864 -7.1119 -7.1119 -6.9679 -6.9679 -6.7074 -6.7074 -6.6488 -6.6488 -6.3588 -6.3588 -6.3228 -6.3228 -6.1782 -6.1782 -6.1134 -6.1134 -2.5771 -2.5771 -2.4253 -2.4253 -2.0650 -2.0650 -1.9125 -1.9125 -1.6500 -1.6500 -1.3720 -1.3720 -1.0283 -1.0283 -0.7123 -0.7123 0.6100 0.6100 0.7545 0.7545 1.2677 1.2677 1.3606 1.3606 1.4248 1.4248 1.5625 1.5625 1.6648 1.6648 1.8886 1.8886 2.3170 2.3170 2.3660 2.3660 2.5127 2.5127 2.6262 2.6262 2.9210 2.9210 2.9758 2.9758 3.2058 3.2058 3.2525 3.2525 3.4857 3.4857 3.6124 3.6124 3.7550 3.7550 3.8067 3.8067 3.9603 3.9603 4.1082 4.1082 4.1643 4.1643 4.2183 4.2183 4.3605 4.3605 4.4341 4.4341 4.5353 4.5353 4.6653 4.6653 4.7593 4.7593 4.8291 4.8291 4.9036 4.9036 5.0769 5.0769 7.6761 7.6761 7.8272 7.8272 8.1221 8.1221 8.2247 8.2247 8.3609 8.3609 8.4741 8.4741 8.6970 8.6970 8.8154 8.8154 9.0721 9.0721 9.1891 9.1891 9.3050 9.3050 9.3905 9.3905 9.7599 9.7599 9.8280 9.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8785 ev ! total energy = -838.96052936 Ry Harris-Foulkes estimate = -838.96052936 Ry estimated scf accuracy < 7.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -243.83214502 Ry hartree contribution = 194.44516502 Ry xc contribution = -216.89271384 Ry ewald contribution = -572.68083552 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file GePbS3.save init_run : 4.40s CPU 4.53s WALL ( 1 calls) electrons : 143.31s CPU 144.47s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 3.81s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 123.01s CPU 123.95s WALL ( 12 calls) sum_band : 17.79s CPU 17.95s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.06s CPU 0.07s WALL ( 12 calls) newd : 2.50s CPU 2.55s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 250 calls) cegterg : 117.78s CPU 118.67s WALL ( 120 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.50s WALL ( 120 calls) addusdens : 1.06s CPU 1.07s WALL ( 12 calls) Called by *egterg: h_psi : 73.03s CPU 73.87s WALL ( 487 calls) s_psi : 12.46s CPU 12.43s WALL ( 487 calls) g_psi : 0.10s CPU 0.10s WALL ( 357 calls) cdiaghg : 22.05s CPU 22.11s WALL ( 467 calls) cegterg:over : 5.18s CPU 5.20s WALL ( 357 calls) cegterg:upda : 3.57s CPU 3.60s WALL ( 357 calls) cegterg:last : 1.60s CPU 1.60s WALL ( 120 calls) cdiaghg:chol : 1.01s CPU 1.03s WALL ( 467 calls) cdiaghg:inve : 0.79s CPU 0.79s WALL ( 467 calls) cdiaghg:para : 1.62s CPU 1.66s WALL ( 934 calls) Called by h_psi: h_psi:vloc : 53.53s CPU 54.38s WALL ( 487 calls) h_psi:vnl : 19.33s CPU 19.29s WALL ( 487 calls) add_vuspsi : 10.17s CPU 10.18s WALL ( 487 calls) General routines calbec : 12.63s CPU 12.60s WALL ( 607 calls) fft : 0.23s CPU 0.23s WALL ( 366 calls) ffts : 0.05s CPU 0.05s WALL ( 96 calls) fftw : 61.84s CPU 62.64s WALL ( 256728 calls) interpolate : 0.10s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 37.48s CPU 38.03s WALL ( 257190 calls) PWSCF : 2m35.83s CPU 2m38.68s WALL This run was terminated on: 23: 5:57 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=