Program PWSCF v.5.4.0 starts on 21Mar2017 at 21:39:15 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 33 9 2 4313 613 88 Max 34 10 3 4334 652 113 Sum 2407 673 199 311107 45029 7153 bravais-lattice index = 14 lattice parameter (alat) = 7.3983 a.u. unit-cell volume = 1139.8520 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 4 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 639.0000 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)= 7.398277 celldm(2)= 1.000000 celldm(3)= 3.250319 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 3.250319 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.307662 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 S 6.00 32.06500 S( 1.00) Cd 12.00 112.41100 Cd( 1.00) In 13.00 114.81800 In( 1.00) Ga 13.00 69.72300 Ga( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1025540), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1025540), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1025540), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1025540), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1025540), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1025540), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1025540), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1025540), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1025540), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1025540), wk = 0.0625000 k( 21) = ( 0.0000000 -0.1443376 0.1025540), wk = 0.0312500 k( 22) = ( 0.0000000 -0.2886751 0.1025540), wk = 0.0312500 k( 23) = ( 0.0000000 -0.4330127 0.1025540), wk = 0.0312500 k( 24) = ( -0.1250000 -0.3608439 0.1025540), wk = 0.0625000 k( 25) = ( -0.1250000 -0.5051815 0.1025540), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 -0.1250000 0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 -0.2500000 0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 -0.3750000 0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 -0.2500000 0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 -0.3750000 0.3333333), wk = 0.0625000 Dense grid: 311107 G-vectors FFT dimensions: ( 60, 60, 200) Smooth grid: 45029 G-vectors FFT dimensions: ( 32, 32, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 162, 74) NL pseudopotentials 0.29 Mb ( 81, 238) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4322) G-vector shells 0.02 Mb ( 2100) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 162, 296) Each subspace H/S matrix 0.04 Mb ( 49, 49) Each matrix 0.54 Mb ( 238, 2, 74) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 61.99036, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 18.7 secs total energy = -494.47768973 Ry Harris-Foulkes estimate = -495.50742334 Ry estimated scf accuracy < 1.25167151 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.3 total cpu time spent up to now is 34.3 secs total energy = -491.04892001 Ry Harris-Foulkes estimate = -500.67696643 Ry estimated scf accuracy < 70.47274279 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 6.1 total cpu time spent up to now is 51.5 secs total energy = -495.06666662 Ry Harris-Foulkes estimate = -495.60103984 Ry estimated scf accuracy < 1.61636065 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-03, avg # of iterations = 4.4 total cpu time spent up to now is 62.5 secs total energy = -495.29094516 Ry Harris-Foulkes estimate = -495.44451380 Ry estimated scf accuracy < 0.68980918 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.7 total cpu time spent up to now is 72.2 secs total energy = -495.34643306 Ry Harris-Foulkes estimate = -495.37972228 Ry estimated scf accuracy < 0.29166880 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 1.8 total cpu time spent up to now is 79.9 secs total energy = -495.35169141 Ry Harris-Foulkes estimate = -495.36325733 Ry estimated scf accuracy < 0.07958682 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-04, avg # of iterations = 3.8 total cpu time spent up to now is 89.1 secs total energy = -495.35378370 Ry Harris-Foulkes estimate = -495.35681647 Ry estimated scf accuracy < 0.01280647 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 5.1 total cpu time spent up to now is 100.7 secs total energy = -495.35238924 Ry Harris-Foulkes estimate = -495.35539721 Ry estimated scf accuracy < 0.01495456 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 1.8 total cpu time spent up to now is 108.6 secs total energy = -495.35396310 Ry Harris-Foulkes estimate = -495.35484320 Ry estimated scf accuracy < 0.00821843 Ry iteration # 10 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 1.0 total cpu time spent up to now is 117.2 secs total energy = -495.35432234 Ry Harris-Foulkes estimate = -495.35433988 Ry estimated scf accuracy < 0.00013025 Ry iteration # 11 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 4.6 total cpu time spent up to now is 128.9 secs total energy = -495.35434637 Ry Harris-Foulkes estimate = -495.35436182 Ry estimated scf accuracy < 0.00009330 Ry iteration # 12 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 1.8 total cpu time spent up to now is 137.3 secs total energy = -495.35435426 Ry Harris-Foulkes estimate = -495.35435525 Ry estimated scf accuracy < 0.00000519 Ry iteration # 13 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 147.8 secs total energy = -495.35435526 Ry Harris-Foulkes estimate = -495.35435550 Ry estimated scf accuracy < 0.00000149 Ry iteration # 14 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 1.6 total cpu time spent up to now is 155.6 secs total energy = -495.35435537 Ry Harris-Foulkes estimate = -495.35435539 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 3.1 total cpu time spent up to now is 165.4 secs total energy = -495.35435540 Ry Harris-Foulkes estimate = -495.35435541 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.42E-11, avg # of iterations = 2.0 total cpu time spent up to now is 173.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5637 PWs) bands (ev): -9.2271 -9.2271 -9.1581 -9.1581 -9.0845 -9.0845 -8.8203 -8.8203 -8.8162 -8.8162 -8.7135 -8.7135 -8.6114 -8.6114 -8.4403 -8.4403 -8.2772 -8.2772 -7.9689 -7.9689 -7.9476 -7.9476 -7.6743 -7.6743 -6.3074 -6.3074 -4.3881 -4.3881 -3.7774 -3.7774 -3.5847 -3.5847 -3.1915 -3.1915 -2.8488 -2.8488 -2.8248 -2.8248 -0.5740 -0.5740 1.4027 1.4027 2.5957 2.5957 2.7965 2.7965 2.8644 2.8644 4.0442 4.0442 4.0836 4.0836 4.7512 4.7512 5.2344 5.2344 5.3053 5.3053 5.7963 5.7963 6.8760 6.8760 7.1078 7.1078 7.1734 7.1734 8.1625 8.1625 9.8945 9.8945 9.9994 9.9994 10.2417 10.2417 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 0.0019 0.0019 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 0.1026 ( 5643 PWs) bands (ev): -9.2273 -9.2273 -9.1581 -9.1581 -9.0841 -9.0841 -8.8203 -8.8203 -8.8162 -8.8162 -8.7135 -8.7135 -8.6114 -8.6114 -8.4394 -8.4394 -8.2788 -8.2788 -7.9689 -7.9689 -7.9477 -7.9477 -7.6747 -7.6747 -6.3049 -6.3049 -4.3814 -4.3814 -3.7774 -3.7774 -3.5967 -3.5967 -3.1996 -3.1996 -2.8552 -2.8552 -2.8249 -2.8249 -0.4442 -0.4442 1.0449 1.0449 2.7963 2.7963 2.8645 2.8645 3.1347 3.1347 4.0431 4.0431 4.0828 4.0829 4.2452 4.2452 5.2361 5.2361 5.3066 5.3067 5.9945 5.9945 7.0137 7.0137 7.1085 7.1085 7.1721 7.1721 8.0190 8.0190 9.8920 9.8920 10.0006 10.0006 10.1715 10.1715 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 0.6624 0.6624 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5623 PWs) bands (ev): -9.2860 -9.2309 -9.1395 -9.1138 -9.0771 -9.0677 -8.9086 -8.8171 -8.8169 -8.7527 -8.7062 -8.6813 -8.6151 -8.6138 -8.4214 -8.4147 -8.2055 -8.1630 -7.9752 -7.9710 -7.9553 -7.9523 -7.6433 -7.6402 -6.1873 -6.1846 -4.3495 -4.3477 -3.7453 -3.7407 -3.6179 -3.5093 -3.1794 -3.1410 -2.8844 -2.8437 -2.8168 -2.7900 -0.4674 -0.4584 1.2346 1.2354 1.9114 1.9148 2.6549 2.6564 2.8035 2.8061 3.4661 3.5053 3.8868 3.9015 4.3326 4.3503 5.1283 5.1375 5.2814 5.2984 6.2423 6.2549 6.8099 6.8317 7.1112 7.1129 7.4222 7.4289 8.4593 8.4660 9.6711 9.6954 10.1587 10.1870 10.3538 10.3572 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 0.0015 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1026 ( 5614 PWs) bands (ev): -9.2860 -9.2310 -9.1395 -9.1139 -9.0768 -9.0673 -8.9087 -8.8171 -8.8169 -8.7527 -8.7062 -8.6813 -8.6150 -8.6138 -8.4216 -8.4132 -8.2080 -8.1629 -7.9755 -7.9710 -7.9553 -7.9523 -7.6439 -7.6400 -6.1856 -6.1827 -4.3425 -4.3414 -3.7450 -3.7413 -3.6258 -3.5220 -3.1845 -3.1484 -2.8885 -2.8460 -2.8182 -2.7944 -0.3552 -0.3475 0.9832 0.9864 1.9528 1.9533 2.6571 2.6572 3.0322 3.0404 3.5244 3.5538 3.8857 3.8997 4.1678 4.1708 5.1120 5.1146 5.1610 5.1635 6.5336 6.5420 6.7934 6.8226 7.1084 7.1112 7.3164 7.3202 8.4011 8.4131 9.6827 9.7055 10.2089 10.2475 10.3563 10.3623 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 0.0019 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5618 PWs) bands (ev): -9.3276 -9.2756 -9.1185 -9.0831 -9.0545 -9.0375 -8.9115 -8.8208 -8.8196 -8.7772 -8.6587 -8.6568 -8.6217 -8.6177 -8.3943 -8.3728 -8.0011 -7.9968 -7.9479 -7.9443 -7.9185 -7.8805 -7.5551 -7.5545 -5.8747 -5.8745 -4.2626 -4.2616 -3.6754 -3.6708 -3.5592 -3.4093 -3.1092 -3.0690 -2.8868 -2.8300 -2.7769 -2.7278 -0.2278 -0.2038 0.2063 0.2213 1.4718 1.4917 2.0896 2.1222 2.2850 2.2858 3.1420 3.1489 3.5002 3.5197 3.5590 3.5626 4.8407 4.8457 5.0982 5.1163 5.9202 5.9300 7.0101 7.0106 7.1382 7.1409 7.6789 7.6990 8.8159 8.8168 9.0978 9.1187 10.0209 10.0624 10.3246 10.3760 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 0.7179 0.7105 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1026 ( 5596 PWs) bands (ev): -9.3276 -9.2756 -9.1185 -9.0828 -9.0544 -9.0377 -8.9113 -8.8208 -8.8196 -8.7772 -8.6587 -8.6568 -8.6217 -8.6176 -8.3944 -8.3725 -8.0007 -7.9970 -7.9480 -7.9443 -7.9195 -7.8809 -7.5547 -7.5544 -5.8740 -5.8740 -4.2576 -4.2567 -3.6757 -3.6748 -3.5588 -3.4165 -3.1115 -3.0718 -2.8883 -2.8311 -2.7785 -2.7313 -0.1694 -0.1462 0.1660 0.1798 1.4659 1.4847 2.0962 2.1282 2.2854 2.2861 3.0064 3.0265 3.4997 3.5181 3.6868 3.7013 4.8459 4.8488 5.0321 5.0421 6.0994 6.1035 7.0015 7.0054 7.0287 7.0387 7.6015 7.6093 8.8375 8.8419 9.1903 9.2202 9.9643 9.9957 10.2977 10.3344 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 0.8273 0.7829 0.3936 0.2376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5626 PWs) bands (ev): -9.3458 -9.3173 -9.1038 -9.0867 -9.0333 -9.0201 -8.8682 -8.8255 -8.8239 -8.8009 -8.6430 -8.6422 -8.6247 -8.6206 -8.3687 -8.3512 -8.0205 -8.0196 -7.9339 -7.9317 -7.5643 -7.5515 -7.4515 -7.4457 -5.5211 -5.5181 -4.2064 -4.2051 -3.6465 -3.6298 -3.3845 -3.3075 -3.0556 -3.0458 -2.8192 -2.7531 -2.6460 -2.6270 -0.9081 -0.8965 0.0964 0.1181 0.7236 0.7523 1.7965 1.8232 1.9611 1.9615 2.6798 2.6929 3.1515 3.1650 3.4677 3.4792 4.5806 4.5819 4.6480 4.6526 5.6249 5.6325 6.8922 6.8923 7.0947 7.0967 7.3225 7.3333 8.3385 8.3459 8.9111 8.9243 10.0057 10.0475 10.3854 10.4082 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 0.9999 0.9999 0.0051 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1026 ( 5618 PWs) bands (ev): -9.3458 -9.3173 -9.1038 -9.0865 -9.0332 -9.0203 -8.8681 -8.8255 -8.8238 -8.8009 -8.6430 -8.6422 -8.6247 -8.6206 -8.3688 -8.3512 -8.0204 -8.0195 -7.9339 -7.9317 -7.5655 -7.5521 -7.4503 -7.4451 -5.5209 -5.5180 -4.2047 -4.2041 -3.6492 -3.6303 -3.3840 -3.3078 -3.0570 -3.0466 -2.8194 -2.7524 -2.6451 -2.6266 -0.9050 -0.8935 0.0810 0.1020 0.7132 0.7420 1.9347 1.9559 1.9626 1.9651 2.5238 2.5296 3.1493 3.1623 3.5283 3.5368 4.5711 4.5765 4.5909 4.6086 5.6511 5.6573 6.8839 6.8840 7.0886 7.1122 7.3908 7.3914 8.4358 8.4379 8.8894 8.9003 9.6809 9.7009 10.5050 10.5536 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 0.0079 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5642 PWs) bands (ev): -9.3422 -9.3422 -9.0942 -9.0942 -9.0206 -9.0206 -8.8297 -8.8297 -8.8265 -8.8265 -8.6383 -8.6383 -8.6233 -8.6233 -8.3517 -8.3517 -8.0275 -8.0275 -7.9268 -7.9268 -7.4448 -7.4448 -7.3486 -7.3486 -5.3507 -5.3507 -4.2031 -4.2031 -3.6306 -3.6306 -3.2780 -3.2780 -3.0462 -3.0462 -2.7468 -2.7468 -2.5219 -2.5219 -1.2911 -1.2911 -0.0637 -0.0637 0.5552 0.5552 1.8366 1.8366 1.8442 1.8442 2.4249 2.4249 3.0187 3.0187 3.4631 3.4631 4.4409 4.4409 4.4839 4.4839 5.6047 5.6047 6.8408 6.8408 6.9959 6.9959 7.0600 7.0600 8.1189 8.1189 8.8524 8.8524 9.9541 9.9541 10.4040 10.4040 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 0.8788 0.8788 0.0610 0.0610 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1026 ( 5614 PWs) bands (ev): -9.3422 -9.3422 -9.0942 -9.0942 -9.0206 -9.0206 -8.8295 -8.8295 -8.8266 -8.8265 -8.6383 -8.6383 -8.6233 -8.6233 -8.3517 -8.3517 -8.0274 -8.0274 -7.9268 -7.9268 -7.4453 -7.4452 -7.3482 -7.3481 -5.3505 -5.3505 -4.2032 -4.2029 -3.6313 -3.6308 -3.2778 -3.2776 -3.0466 -3.0464 -2.7467 -2.7464 -2.5224 -2.5222 -1.2817 -1.2816 -0.0660 -0.0660 0.5063 0.5072 1.8373 1.8373 1.9696 1.9799 2.3213 2.3380 3.0160 3.0161 3.5984 3.6017 4.2968 4.3047 4.4888 4.4892 5.4137 5.4189 6.8314 6.8315 7.0852 7.0869 7.3312 7.3343 8.2212 8.2220 8.7368 8.7385 9.5662 9.5683 10.5768 10.5992 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 0.0102 0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5610 PWs) bands (ev): -9.3243 -9.2531 -9.1271 -9.0855 -9.0611 -9.0450 -8.9251 -8.8254 -8.8124 -8.7603 -8.6773 -8.6575 -8.6209 -8.6156 -8.4029 -8.3809 -8.0131 -7.9991 -7.9848 -7.9650 -7.9541 -7.9458 -7.5831 -7.5801 -5.9699 -5.9686 -4.2861 -4.2846 -3.6928 -3.6824 -3.5946 -3.4390 -3.1266 -3.0846 -2.8930 -2.8464 -2.7952 -2.7414 -0.2808 -0.2616 0.5427 0.5538 1.6101 1.6208 2.2396 2.2519 2.3808 2.4052 3.2142 3.2315 3.4727 3.5214 3.7710 3.7790 4.7862 4.8146 5.2461 5.2694 6.1275 6.1430 6.9172 6.9313 7.2532 7.2586 7.7966 7.8158 8.7418 8.7511 9.6097 9.6221 9.6506 9.7036 10.3223 10.3379 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 0.9996 0.9988 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 = 0.1250 0.2165 0.1026 ( 5597 PWs) bands (ev): -9.3243 -9.2531 -9.1271 -9.0853 -9.0610 -9.0451 -8.9250 -8.8254 -8.8124 -8.7603 -8.6773 -8.6575 -8.6208 -8.6156 -8.4031 -8.3803 -8.0157 -7.9976 -7.9835 -7.9668 -7.9538 -7.9459 -7.5832 -7.5798 -5.9692 -5.9677 -4.2799 -4.2790 -3.6926 -3.6844 -3.5966 -3.4495 -3.1288 -3.0893 -2.8958 -2.8485 -2.7976 -2.7450 -0.2009 -0.1837 0.4747 0.4832 1.5637 1.5743 2.2438 2.2545 2.4204 2.4525 3.2100 3.2320 3.4547 3.4962 3.7959 3.8135 4.7775 4.7938 5.2126 5.2219 6.2794 6.2956 6.8647 6.8884 7.3283 7.3389 7.6040 7.6170 8.7882 8.8047 9.5965 9.6196 9.6427 9.6659 10.3529 10.3880 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 0.9999 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 = 0.1250 0.3608-0.0000 ( 5616 PWs) bands (ev): -9.3587 -9.2774 -9.1147 -9.0830 -9.0407 -9.0222 -8.9091 -8.8372 -8.8074 -8.7650 -8.6620 -8.6404 -8.6244 -8.6179 -8.3832 -8.3493 -8.0251 -7.9989 -7.9511 -7.9307 -7.6787 -7.6488 -7.4878 -7.4825 -5.6327 -5.6294 -4.2151 -4.2145 -3.6509 -3.6235 -3.4725 -3.3439 -3.0467 -3.0247 -2.8719 -2.8063 -2.6923 -2.6624 -0.5268 -0.5181 0.0899 0.1032 1.0622 1.0903 1.7121 1.7182 1.9404 1.9661 2.8718 2.8944 2.9628 2.9955 3.5502 3.5614 4.3186 4.3531 4.8981 4.9149 5.8485 5.8648 6.6773 6.6957 7.5037 7.5136 7.8642 7.8844 8.7101 8.7347 9.2663 9.3025 9.8575 9.9281 10.3477 10.3654 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 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 = 0.1250 0.3608 0.1026 ( 5612 PWs) bands (ev): -9.3588 -9.2774 -9.1147 -9.0828 -9.0406 -9.0223 -8.9090 -8.8371 -8.8074 -8.7650 -8.6620 -8.6404 -8.6244 -8.6179 -8.3833 -8.3492 -8.0251 -7.9989 -7.9511 -7.9306 -7.6797 -7.6492 -7.4869 -7.4823 -5.6326 -5.6295 -4.2122 -4.2115 -3.6537 -3.6238 -3.4714 -3.3470 -3.0477 -3.0260 -2.8720 -2.8071 -2.6934 -2.6627 -0.5264 -0.5175 0.0851 0.0984 1.0674 1.0953 1.7188 1.7235 2.0311 2.0556 2.7348 2.7454 2.9356 2.9856 3.5857 3.6031 4.2781 4.3061 4.9421 4.9571 5.9699 5.9869 6.6312 6.6525 7.4197 7.4328 7.9272 7.9438 8.6491 8.6727 9.3477 9.3817 9.8534 9.8902 10.3264 10.3790 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 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 = 0.1250 0.5052-0.0000 ( 5614 PWs) bands (ev): -9.3768 -9.2941 -9.1072 -9.0860 -9.0271 -9.0129 -8.8916 -8.8452 -8.8048 -8.7684 -8.6557 -8.6312 -8.6250 -8.6200 -8.3700 -8.3331 -8.0415 -8.0077 -7.9464 -7.9192 -7.4487 -7.4459 -7.3636 -7.3414 -5.3556 -5.3528 -4.1967 -4.1955 -3.6341 -3.6014 -3.3565 -3.2680 -3.0232 -2.9994 -2.7928 -2.7441 -2.5627 -2.4929 -1.1626 -1.1459 0.0367 0.0550 0.6282 0.6458 1.3847 1.3899 1.9283 1.9532 2.4877 2.5151 2.6283 2.6696 3.5534 3.5688 4.0513 4.0705 4.5696 4.5815 5.7521 5.7697 6.5310 6.5447 7.2840 7.2891 7.6623 7.6740 8.4039 8.4262 9.2821 9.2922 9.7071 9.7805 10.3927 10.4024 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 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 = 0.1250 0.5052 0.1026 ( 5631 PWs) bands (ev): -9.3768 -9.2941 -9.1072 -9.0860 -9.0271 -9.0130 -8.8916 -8.8453 -8.8048 -8.7684 -8.6557 -8.6313 -8.6250 -8.6201 -8.3700 -8.3331 -8.0415 -8.0077 -7.9464 -7.9192 -7.4493 -7.4463 -7.3630 -7.3410 -5.3555 -5.3527 -4.1964 -4.1954 -3.6351 -3.6016 -3.3567 -3.2679 -3.0237 -2.9997 -2.7930 -2.7438 -2.5627 -2.4930 -1.1551 -1.1382 0.0307 0.0488 0.5848 0.6028 1.3926 1.3969 2.0499 2.0788 2.4050 2.4337 2.6566 2.7035 3.5879 3.5964 3.9976 4.0187 4.4856 4.5004 5.7176 5.7331 6.5649 6.5790 7.4315 7.4396 7.7783 7.7919 8.3270 8.3533 9.2108 9.2168 9.6567 9.7025 10.2379 10.2565 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 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 = 0.2500 0.4330-0.0000 ( 5636 PWs) bands (ev): -9.3888 -9.2661 -9.1173 -9.0832 -9.0295 -9.0093 -8.9203 -8.8522 -8.7944 -8.7374 -8.6709 -8.6308 -8.6247 -8.6186 -8.3779 -8.3250 -8.0459 -7.9960 -7.9598 -7.9198 -7.4517 -7.4481 -7.3719 -7.3409 -5.3597 -5.3557 -4.1900 -4.1886 -3.6299 -3.5758 -3.4064 -3.2814 -2.9965 -2.9502 -2.8363 -2.7720 -2.5683 -2.4865 -0.9954 -0.9728 0.1402 0.1556 0.7582 0.7808 1.0065 1.0158 2.0091 2.0393 2.1691 2.2260 2.6355 2.6644 3.5777 3.6059 3.7308 3.7461 4.6603 4.6722 5.8817 5.8862 6.2628 6.2640 7.5135 7.5269 8.5002 8.5334 8.7388 8.7568 9.3444 9.4117 9.8052 9.8316 10.3221 10.3706 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 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 = 0.2500 0.4330 0.1026 ( 5631 PWs) bands (ev): -9.3888 -9.2661 -9.1173 -9.0831 -9.0295 -9.0093 -8.9203 -8.8521 -8.7944 -8.7374 -8.6708 -8.6308 -8.6247 -8.6186 -8.3779 -8.3250 -8.0458 -7.9959 -7.9598 -7.9198 -7.4524 -7.4485 -7.3712 -7.3405 -5.3598 -5.3559 -4.1891 -4.1878 -3.6306 -3.5758 -3.4062 -3.2817 -2.9966 -2.9505 -2.8360 -2.7723 -2.5680 -2.4863 -0.9929 -0.9704 0.1332 0.1481 0.7295 0.7520 1.0036 1.0127 2.1477 2.1554 2.1989 2.2467 2.5879 2.6067 3.5035 3.5301 3.6869 3.7023 4.6435 4.6595 5.9356 5.9426 6.2935 6.2972 7.6453 7.6600 8.3459 8.3916 8.7562 8.7798 9.3408 9.3853 9.8205 9.8553 10.0608 10.0906 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 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 = 0.2500 0.5774-0.0000 ( 5636 PWs) bands (ev): -9.3993 -9.2616 -9.1189 -9.0827 -9.0256 -9.0044 -8.9248 -8.8580 -8.7891 -8.7267 -8.6751 -8.6264 -8.6250 -8.6196 -8.3762 -8.3153 -8.0536 -7.9938 -7.9642 -7.9159 -7.4135 -7.4063 -7.2603 -7.2222 -5.2321 -5.2305 -4.1906 -4.1898 -3.6178 -3.5668 -3.3779 -3.2584 -2.9926 -2.9208 -2.8090 -2.7481 -2.4780 -2.3618 -1.1754 -1.1460 0.0342 0.0583 0.6841 0.6986 0.7575 0.7786 1.8559 1.9061 2.2184 2.2547 2.3963 2.4270 3.3242 3.3642 3.7293 3.7655 4.5527 4.5602 5.8036 5.8411 6.1386 6.1721 7.4848 7.4919 8.4034 8.4581 8.9291 8.9395 9.2711 9.2796 9.7833 9.8219 10.3082 10.3620 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 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 = 0.2500 0.5774 0.1026 ( 5633 PWs) bands (ev): -9.3993 -9.2616 -9.1189 -9.0826 -9.0257 -9.0043 -8.9249 -8.8580 -8.7891 -8.7267 -8.6751 -8.6264 -8.6250 -8.6195 -8.3762 -8.3153 -8.0536 -7.9938 -7.9642 -7.9159 -7.4136 -7.4064 -7.2602 -7.2221 -5.2321 -5.2305 -4.1906 -4.1898 -3.6180 -3.5666 -3.3780 -3.2583 -2.9924 -2.9206 -2.8088 -2.7480 -2.4791 -2.3627 -1.1683 -1.1381 0.0336 0.0577 0.6555 0.6732 0.7377 0.7550 1.8654 1.9174 2.3008 2.3354 2.4403 2.4673 3.2817 3.3228 3.7139 3.7517 4.4097 4.4202 5.8525 5.8813 6.2014 6.2284 7.6895 7.7018 8.2315 8.2942 8.9388 8.9533 9.0850 9.1014 9.8678 9.9100 10.2204 10.2424 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 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 = 0.0000-0.1443 0.1026 ( 5614 PWs) bands (ev): -9.2860 -9.2310 -9.1395 -9.1139 -9.0769 -9.0672 -8.9087 -8.8171 -8.8169 -8.7527 -8.7062 -8.6813 -8.6150 -8.6138 -8.4216 -8.4131 -8.2082 -8.1627 -7.9754 -7.9709 -7.9554 -7.9523 -7.6440 -7.6400 -6.1856 -6.1827 -4.3422 -4.3415 -3.7450 -3.7407 -3.6258 -3.5226 -3.1840 -3.1490 -2.8892 -2.8459 -2.8179 -2.7945 -0.3538 -0.3465 0.9807 0.9841 1.9473 1.9478 2.6570 2.6572 3.0641 3.0754 3.5141 3.5389 3.8854 3.8994 4.1351 4.1387 5.1160 5.1211 5.1712 5.1771 6.5245 6.5253 6.8189 6.8376 7.1080 7.1101 7.3297 7.3319 8.3897 8.4024 9.6851 9.7097 10.1230 10.1667 10.3550 10.3603 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 0.0019 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.1026 ( 5596 PWs) bands (ev): -9.3276 -9.2756 -9.1184 -9.0828 -9.0545 -9.0376 -8.9114 -8.8208 -8.8196 -8.7771 -8.6587 -8.6568 -8.6217 -8.6176 -8.3945 -8.3724 -8.0008 -7.9973 -7.9480 -7.9441 -7.9193 -7.8806 -7.5549 -7.5543 -5.8742 -5.8742 -4.2567 -4.2565 -3.6739 -3.6737 -3.5592 -3.4191 -3.1101 -3.0724 -2.8898 -2.8329 -2.7784 -2.7312 -0.1600 -0.1374 0.1588 0.1728 1.4415 1.4613 2.1300 2.1671 2.2855 2.2862 3.0381 3.0629 3.4982 3.5184 3.5937 3.6257 4.8457 4.8487 5.1203 5.1252 5.9613 5.9651 7.0053 7.0053 7.2992 7.3123 7.4931 7.4932 8.7560 8.7597 9.1153 9.1448 9.9163 9.9503 10.3985 10.4492 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 0.7841 0.7835 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 = 0.0000-0.4330 0.1026 ( 5618 PWs) bands (ev): -9.3458 -9.3173 -9.1038 -9.0866 -9.0333 -9.0202 -8.8681 -8.8255 -8.8239 -8.8009 -8.6430 -8.6422 -8.6247 -8.6206 -8.3688 -8.3512 -8.0204 -8.0196 -7.9339 -7.9317 -7.5655 -7.5517 -7.4502 -7.4455 -5.5213 -5.5185 -4.2041 -4.2030 -3.6488 -3.6292 -3.3835 -3.3094 -3.0564 -3.0461 -2.8200 -2.7536 -2.6456 -2.6274 -0.9098 -0.8984 0.0894 0.1103 0.7184 0.7455 1.9285 1.9490 1.9625 1.9645 2.5254 2.5324 3.1488 3.1625 3.4720 3.4942 4.5871 4.5879 4.7265 4.7403 5.4938 5.4977 6.8838 6.8839 7.1646 7.1776 7.4665 7.4744 8.3390 8.3418 8.8108 8.8254 9.7481 9.7737 10.5776 10.6128 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 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 =-0.1250-0.3608 0.1026 ( 5612 PWs) bands (ev): -9.3587 -9.2774 -9.1147 -9.0828 -9.0406 -9.0223 -8.9090 -8.8371 -8.8074 -8.7650 -8.6620 -8.6404 -8.6244 -8.6179 -8.3833 -8.3492 -8.0251 -7.9989 -7.9511 -7.9306 -7.6796 -7.6490 -7.4869 -7.4825 -5.6328 -5.6297 -4.2119 -4.2109 -3.6531 -3.6232 -3.4712 -3.3484 -3.0469 -3.0259 -2.8726 -2.8081 -2.6944 -2.6628 -0.5280 -0.5190 0.0893 0.1025 1.0643 1.0915 1.7199 1.7259 2.0326 2.0588 2.7546 2.7697 2.9211 2.9670 3.5393 3.5649 4.3073 4.3305 4.9989 5.0099 5.8663 5.8797 6.6682 6.6880 7.5609 7.5762 7.8317 7.8459 8.6509 8.6725 9.2408 9.2743 9.8011 9.8597 10.3762 10.4073 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 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 =-0.1250-0.5052 0.1026 ( 5631 PWs) bands (ev): -9.3768 -9.2942 -9.1072 -9.0860 -9.0271 -9.0129 -8.8917 -8.8453 -8.8048 -8.7684 -8.6557 -8.6313 -8.6250 -8.6201 -8.3700 -8.3331 -8.0416 -8.0077 -7.9464 -7.9192 -7.4493 -7.4463 -7.3630 -7.3410 -5.3557 -5.3529 -4.1959 -4.1950 -3.6350 -3.6015 -3.3565 -3.2682 -3.0235 -2.9997 -2.7930 -2.7440 -2.5625 -2.4928 -1.1586 -1.1420 0.0350 0.0531 0.5888 0.6058 1.3940 1.3990 2.0449 2.0648 2.4322 2.4458 2.6292 2.6758 3.5649 3.5765 4.0290 4.0467 4.5182 4.5335 5.6709 5.6843 6.5676 6.5829 7.4582 7.4669 7.7747 7.7851 8.3465 8.3716 9.1386 9.1471 9.6317 9.6808 10.3518 10.3804 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 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 7.0228 ev ! total energy = -495.35435540 Ry Harris-Foulkes estimate = -495.35435541 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -258.82482898 Ry hartree contribution = 172.30202600 Ry xc contribution = -132.84130042 Ry ewald contribution = -275.99007075 Ry smearing contrib. (-TS) = -0.00018125 Ry convergence has been achieved in 16 iterations Writing output data file CdInGaS4.save init_run : 7.63s CPU 4.19s WALL ( 1 calls) electrons : 294.60s CPU 164.69s WALL ( 1 calls) Called by init_run: wfcinit : 5.35s CPU 2.78s WALL ( 1 calls) potinit : 0.31s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 233.63s CPU 132.68s WALL ( 16 calls) sum_band : 47.86s CPU 25.24s WALL ( 16 calls) v_of_rho : 0.76s CPU 0.40s WALL ( 17 calls) v_h : 0.08s CPU 0.04s WALL ( 17 calls) v_xc : 0.68s CPU 0.36s WALL ( 17 calls) newd : 11.84s CPU 6.12s WALL ( 17 calls) mix_rho : 0.66s CPU 0.34s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.40s CPU 0.22s WALL ( 825 calls) cegterg : 228.58s CPU 129.96s WALL ( 400 calls) Called by sum_band: sum_band:bec : 10.33s CPU 5.25s WALL ( 400 calls) addusdens : 7.45s CPU 4.11s WALL ( 16 calls) Called by *egterg: h_psi : 130.30s CPU 70.63s WALL ( 1757 calls) s_psi : 8.54s CPU 4.51s WALL ( 1757 calls) g_psi : 0.08s CPU 0.04s WALL ( 1332 calls) cdiaghg : 74.32s CPU 46.11s WALL ( 1732 calls) cegterg:over : 8.04s CPU 4.45s WALL ( 1332 calls) cegterg:upda : 4.08s CPU 2.33s WALL ( 1332 calls) cegterg:last : 1.34s CPU 0.86s WALL ( 400 calls) cdiaghg:chol : 2.87s CPU 1.78s WALL ( 1732 calls) cdiaghg:inve : 1.95s CPU 1.18s WALL ( 1732 calls) cdiaghg:para : 5.34s CPU 3.20s WALL ( 3464 calls) Called by h_psi: h_psi:vloc : 110.39s CPU 60.14s WALL ( 1757 calls) h_psi:vnl : 19.82s CPU 10.43s WALL ( 1757 calls) add_vuspsi : 11.86s CPU 6.16s WALL ( 1757 calls) General routines calbec : 11.25s CPU 5.98s WALL ( 2157 calls) fft : 3.11s CPU 1.62s WALL ( 511 calls) ffts : 0.30s CPU 0.15s WALL ( 132 calls) fftw : 128.68s CPU 69.82s WALL ( 354432 calls) interpolate : 0.61s CPU 0.32s WALL ( 132 calls) Parallel routines fft_scatter : 116.75s CPU 63.14s WALL ( 355075 calls) PWSCF : 5m10.97s CPU 2m59.39s WALL This run was terminated on: 21:42:14 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=