Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:20:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 533 136 36 44829 5825 813 Max 535 137 38 44831 5843 816 Sum 19201 4927 1333 1613863 209985 29337 bravais-lattice index = 14 lattice parameter (alat) = 20.8820 a.u. unit-cell volume = 5917.8064 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 kinetic-energy cutoff = 41.0000 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)= 20.882039 celldm(2)= 1.000000 celldm(3)= 0.750432 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.750432 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.332566 ) PseudoPot. # 1 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Cd 12.00 112.41100 Cd( 1.00) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3752161 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3752161 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3752161 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3752161 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3752161 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3752161 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 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 0.4441885), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4441885), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4441885), 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 = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 1613863 G-vectors FFT dimensions: ( 180, 180, 128) Smooth grid: 209985 G-vectors FFT dimensions: ( 90, 90, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.93 Mb ( 1496, 216) NL pseudopotentials 8.54 Mb ( 748, 748) Each V/rho on FFT grid 1.98 Mb ( 129600) Each G-vector array 0.34 Mb ( 44830) G-vector shells 0.14 Mb ( 18550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.72 Mb ( 1496, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 4.93 Mb ( 748, 2, 216) Arrays for rho mixing 15.82 Mb ( 129600, 8) Initial potential from superposition of free atoms starting charge 179.76453, renormalised to 180.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 23.4 secs per-process dynamical memory: 6.8 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 7.8 total cpu time spent up to now is 90.7 secs total energy = -1135.70170187 Ry Harris-Foulkes estimate = -1136.14958578 Ry estimated scf accuracy < 0.72210616 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 6.3 total cpu time spent up to now is 132.1 secs total energy = -1135.80994215 Ry Harris-Foulkes estimate = -1136.06364551 Ry estimated scf accuracy < 0.47326834 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-04, avg # of iterations = 4.8 total cpu time spent up to now is 167.2 secs total energy = -1135.92700390 Ry Harris-Foulkes estimate = -1135.96959764 Ry estimated scf accuracy < 0.10112911 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.62E-05, avg # of iterations = 5.2 total cpu time spent up to now is 201.3 secs total energy = -1135.94927666 Ry Harris-Foulkes estimate = -1135.94927463 Ry estimated scf accuracy < 0.00352754 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 12.5 total cpu time spent up to now is 251.2 secs total energy = -1135.95008720 Ry Harris-Foulkes estimate = -1135.95018956 Ry estimated scf accuracy < 0.00026112 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 3.0 total cpu time spent up to now is 284.3 secs total energy = -1135.95014186 Ry Harris-Foulkes estimate = -1135.95014476 Ry estimated scf accuracy < 0.00002556 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-08, avg # of iterations = 3.0 total cpu time spent up to now is 321.5 secs total energy = -1135.95015238 Ry Harris-Foulkes estimate = -1135.95015284 Ry estimated scf accuracy < 0.00000408 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 353.2 secs total energy = -1135.95015318 Ry Harris-Foulkes estimate = -1135.95015308 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 3.0 total cpu time spent up to now is 388.4 secs total energy = -1135.95015333 Ry Harris-Foulkes estimate = -1135.95015331 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 3.2 total cpu time spent up to now is 423.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26287 PWs) bands (ev): -26.7113 -26.7113 -26.7091 -26.7091 -26.7091 -26.7091 -26.7089 -26.7089 -26.7088 -26.7088 -26.7088 -26.7088 -26.6077 -26.6077 -26.6076 -26.6076 -26.6076 -26.6076 -26.6034 -26.6034 -26.6026 -26.6026 -26.6026 -26.6026 -10.4362 -10.4362 -10.4356 -10.4356 -10.4273 -10.4273 -10.4168 -10.4168 -10.4165 -10.4165 -10.4135 -10.4135 -10.3398 -10.3398 -10.3389 -10.3389 -10.3347 -10.3347 -10.3193 -10.3193 -10.3108 -10.3108 -10.2753 -10.2753 -10.1836 -10.1836 -10.1795 -10.1795 -10.1671 -10.1671 -10.1667 -10.1667 -10.1632 -10.1632 -10.1537 -10.1537 -10.1473 -10.1473 -10.1410 -10.1410 -10.1390 -10.1390 -10.1374 -10.1374 -10.1370 -10.1370 -10.1262 -10.1262 -10.0634 -10.0634 -10.0512 -10.0512 -10.0458 -10.0458 -10.0323 -10.0323 -10.0305 -10.0305 -10.0219 -10.0219 -10.0145 -10.0145 -10.0052 -10.0052 -10.0046 -10.0046 -9.9860 -9.9860 -9.9821 -9.9821 -9.9811 -9.9811 -6.2478 -6.2478 -6.0739 -6.0739 -6.0186 -6.0186 -6.0097 -6.0097 -6.0081 -6.0081 -6.0057 -6.0057 -5.9778 -5.9778 -5.9703 -5.9703 -4.6111 -4.6111 -4.6064 -4.6064 -4.6039 -4.6039 -4.6023 -4.6023 -3.9806 -3.9806 -3.9761 -3.9761 -3.9752 -3.9752 -3.9706 -3.9706 -3.9315 -3.9315 -3.9315 -3.9315 0.0215 0.0215 0.0621 0.0621 1.3634 1.3634 1.4440 1.4440 1.5957 1.5957 1.6518 1.6518 1.6794 1.6794 2.0380 2.0380 2.2826 2.2826 2.3557 2.3557 2.4390 2.4390 2.5067 2.5067 2.5310 2.5310 2.5813 2.5813 2.5932 2.5932 2.6071 2.6071 2.6999 2.6999 2.9154 2.9154 2.9313 2.9313 2.9367 2.9367 2.9496 2.9496 3.0361 3.0361 3.2493 3.2493 3.4292 3.4292 4.9217 4.9217 6.0162 6.0162 6.0576 6.0576 6.7382 6.7382 6.7465 6.7465 6.7575 6.7575 6.8575 6.8575 6.8578 6.8578 7.0549 7.0549 7.2358 7.2358 7.2962 7.2962 7.3596 7.3596 7.5695 7.5695 7.6397 7.6397 7.8394 7.8394 7.8581 7.8581 7.8874 7.8874 7.9073 7.9073 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4442 ( 26210 PWs) bands (ev): -26.7106 -26.7106 -26.7094 -26.7094 -26.7090 -26.7090 -26.7090 -26.7090 -26.7088 -26.7088 -26.7088 -26.7088 -26.6066 -26.6066 -26.6064 -26.6064 -26.6064 -26.6064 -26.6044 -26.6044 -26.6038 -26.6038 -26.6038 -26.6038 -10.4312 -10.4312 -10.4310 -10.4310 -10.4255 -10.4255 -10.4216 -10.4216 -10.4194 -10.4194 -10.4190 -10.4190 -10.3312 -10.3312 -10.3293 -10.3293 -10.3281 -10.3281 -10.3172 -10.3172 -10.3155 -10.3155 -10.2896 -10.2896 -10.1781 -10.1781 -10.1734 -10.1734 -10.1707 -10.1707 -10.1617 -10.1617 -10.1611 -10.1611 -10.1573 -10.1573 -10.1517 -10.1517 -10.1507 -10.1507 -10.1385 -10.1385 -10.1362 -10.1362 -10.1356 -10.1356 -10.1305 -10.1305 -10.0539 -10.0539 -10.0420 -10.0420 -10.0396 -10.0396 -10.0260 -10.0260 -10.0227 -10.0227 -10.0200 -10.0200 -10.0200 -10.0200 -10.0102 -10.0102 -10.0030 -10.0030 -10.0008 -10.0008 -9.9935 -9.9935 -9.9925 -9.9925 -6.1917 -6.1917 -6.0967 -6.0967 -6.0181 -6.0181 -6.0138 -6.0138 -6.0136 -6.0136 -6.0071 -6.0071 -5.9795 -5.9795 -5.9730 -5.9730 -4.6096 -4.6096 -4.6077 -4.6077 -4.6072 -4.6072 -4.6072 -4.6072 -3.9792 -3.9792 -3.9770 -3.9770 -3.9764 -3.9764 -3.9741 -3.9741 -3.9365 -3.9365 -3.9363 -3.9363 0.0045 0.0045 0.0332 0.0332 1.4076 1.4076 1.4974 1.4974 1.5628 1.5628 1.6632 1.6632 1.7705 1.7705 1.9918 1.9918 2.3604 2.3604 2.3657 2.3657 2.3714 2.3714 2.4698 2.4698 2.4761 2.4761 2.5430 2.5430 2.5883 2.5883 2.6043 2.6043 2.8762 2.8762 2.9121 2.9121 2.9600 2.9600 2.9618 2.9618 2.9960 2.9960 3.0523 3.0523 3.0526 3.0526 3.1917 3.1917 5.3987 5.3987 5.6647 5.6647 6.3928 6.3928 6.7112 6.7112 6.7195 6.7195 6.8464 6.8464 6.9229 6.9229 6.9250 6.9250 6.9597 6.9597 7.0297 7.0297 7.5449 7.5449 7.5482 7.5482 7.5934 7.5934 7.6293 7.6293 7.7849 7.7849 7.7852 7.7852 7.7993 7.7993 7.8465 7.8465 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 26219 PWs) bands (ev): -26.7107 -26.7107 -26.7096 -26.7096 -26.7093 -26.7093 -26.7089 -26.7088 -26.7087 -26.7087 -26.7085 -26.7085 -26.6077 -26.6077 -26.6077 -26.6077 -26.6076 -26.6076 -26.6031 -26.6031 -26.6027 -26.6027 -26.6026 -26.6026 -10.4381 -10.4369 -10.4345 -10.4312 -10.4266 -10.4262 -10.4222 -10.4205 -10.4176 -10.4159 -10.4135 -10.4119 -10.3405 -10.3403 -10.3370 -10.3349 -10.3346 -10.3308 -10.3199 -10.3151 -10.3078 -10.3057 -10.2840 -10.2825 -10.1816 -10.1815 -10.1788 -10.1783 -10.1721 -10.1707 -10.1683 -10.1625 -10.1609 -10.1595 -10.1584 -10.1554 -10.1531 -10.1513 -10.1487 -10.1451 -10.1419 -10.1414 -10.1382 -10.1355 -10.1300 -10.1284 -10.1243 -10.1171 -10.0623 -10.0572 -10.0527 -10.0513 -10.0463 -10.0438 -10.0329 -10.0325 -10.0275 -10.0253 -10.0221 -10.0205 -10.0170 -10.0143 -10.0121 -10.0086 -10.0069 -10.0023 -9.9876 -9.9849 -9.9841 -9.9829 -9.9826 -9.9819 -6.2014 -6.2014 -6.1024 -6.1013 -6.0311 -6.0278 -6.0235 -6.0216 -6.0136 -6.0019 -6.0009 -6.0006 -5.9829 -5.9736 -5.9726 -5.9669 -4.6124 -4.6123 -4.6108 -4.6098 -4.6033 -4.6025 -4.6023 -4.6013 -3.9818 -3.9813 -3.9787 -3.9782 -3.9756 -3.9739 -3.9720 -3.9715 -3.9330 -3.9326 -3.9310 -3.9307 0.0634 0.0665 0.0857 0.0878 1.4467 1.4615 1.4961 1.5338 1.5673 1.6125 1.6204 1.6917 1.7451 1.7453 1.9798 2.0524 2.2440 2.2575 2.2991 2.3285 2.3751 2.3783 2.4413 2.4450 2.4681 2.4786 2.5153 2.5440 2.5517 2.5579 2.6052 2.6136 2.7092 2.7333 2.7728 2.7856 2.8406 2.8577 2.9268 2.9421 2.9727 2.9793 3.0300 3.0473 3.1471 3.1486 3.3523 3.3610 5.4539 5.4579 6.1201 6.1220 6.3095 6.3176 6.6242 6.6513 6.8063 6.8431 6.9166 6.9172 6.9648 6.9779 7.0322 7.0378 7.0582 7.0702 7.2667 7.2943 7.3105 7.3367 7.3472 7.3541 7.6072 7.6095 7.6755 7.6885 7.7242 7.7260 7.7479 7.7690 7.7911 7.7921 8.0136 8.0182 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4442 ( 26236 PWs) bands (ev): -26.7103 -26.7103 -26.7095 -26.7095 -26.7092 -26.7092 -26.7091 -26.7091 -26.7089 -26.7089 -26.7087 -26.7087 -26.6066 -26.6066 -26.6065 -26.6065 -26.6064 -26.6064 -26.6042 -26.6042 -26.6039 -26.6039 -26.6038 -26.6038 -10.4344 -10.4336 -10.4307 -10.4304 -10.4263 -10.4242 -10.4232 -10.4226 -10.4199 -10.4186 -10.4163 -10.4163 -10.3348 -10.3337 -10.3311 -10.3294 -10.3230 -10.3220 -10.3178 -10.3148 -10.3106 -10.3104 -10.2962 -10.2927 -10.1817 -10.1812 -10.1762 -10.1738 -10.1692 -10.1681 -10.1652 -10.1638 -10.1629 -10.1584 -10.1584 -10.1572 -10.1541 -10.1537 -10.1509 -10.1478 -10.1406 -10.1398 -10.1367 -10.1362 -10.1324 -10.1305 -10.1303 -10.1237 -10.0527 -10.0511 -10.0428 -10.0409 -10.0379 -10.0368 -10.0294 -10.0261 -10.0251 -10.0234 -10.0215 -10.0209 -10.0177 -10.0160 -10.0149 -10.0133 -10.0078 -10.0065 -9.9990 -9.9982 -9.9943 -9.9940 -9.9917 -9.9906 -6.1567 -6.1557 -6.0967 -6.0962 -6.0355 -6.0306 -6.0244 -6.0215 -6.0150 -6.0123 -6.0095 -6.0079 -5.9882 -5.9809 -5.9790 -5.9749 -4.6131 -4.6126 -4.6118 -4.6109 -4.6068 -4.6060 -4.6052 -4.6048 -3.9811 -3.9805 -3.9793 -3.9791 -3.9767 -3.9757 -3.9749 -3.9744 -3.9381 -3.9377 -3.9360 -3.9357 0.0407 0.0423 0.0570 0.0578 1.5062 1.5071 1.5662 1.5675 1.6030 1.6160 1.6603 1.7020 1.8130 1.8147 1.9463 2.0308 2.2060 2.2244 2.2323 2.2403 2.3244 2.3491 2.3985 2.4027 2.4463 2.4662 2.4946 2.5325 2.5663 2.5757 2.5947 2.6026 2.8052 2.8154 2.8653 2.8707 2.9006 2.9064 2.9305 2.9363 2.9814 2.9842 3.0032 3.0083 3.0977 3.1094 3.1910 3.1949 5.7436 5.7494 5.9680 5.9686 6.5145 6.5312 6.6567 6.6699 6.7624 6.7718 6.9416 6.9525 7.0541 7.0591 7.1141 7.1144 7.1765 7.1978 7.2432 7.2444 7.3600 7.3603 7.4006 7.4119 7.5104 7.5240 7.5814 7.5841 7.6742 7.6766 7.7476 7.7510 7.8508 7.8629 7.9355 7.9495 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 26211 PWs) bands (ev): -26.7102 -26.7102 -26.7098 -26.7098 -26.7098 -26.7098 -26.7088 -26.7088 -26.7086 -26.7086 -26.7086 -26.7086 -26.6077 -26.6077 -26.6077 -26.6077 -26.6076 -26.6076 -26.6029 -26.6029 -26.6029 -26.6029 -26.6026 -26.6026 -10.4376 -10.4372 -10.4328 -10.4328 -10.4284 -10.4220 -10.4220 -10.4205 -10.4199 -10.4199 -10.4120 -10.4120 -10.3416 -10.3387 -10.3387 -10.3321 -10.3321 -10.3296 -10.3180 -10.3180 -10.2990 -10.2986 -10.2921 -10.2921 -10.1805 -10.1805 -10.1781 -10.1743 -10.1700 -10.1698 -10.1698 -10.1679 -10.1679 -10.1595 -10.1595 -10.1551 -10.1521 -10.1521 -10.1499 -10.1476 -10.1445 -10.1445 -10.1324 -10.1324 -10.1308 -10.1251 -10.1192 -10.1192 -10.0579 -10.0579 -10.0558 -10.0471 -10.0456 -10.0456 -10.0338 -10.0273 -10.0273 -10.0237 -10.0237 -10.0220 -10.0180 -10.0162 -10.0162 -10.0071 -10.0043 -10.0043 -9.9893 -9.9848 -9.9848 -9.9830 -9.9830 -9.9826 -6.1440 -6.1440 -6.1439 -6.1428 -6.0575 -6.0575 -6.0139 -6.0139 -6.0062 -6.0041 -6.0041 -5.9949 -5.9806 -5.9806 -5.9722 -5.9627 -4.6151 -4.6151 -4.6093 -4.6093 -4.6027 -4.6027 -4.6021 -4.6019 -3.9829 -3.9829 -3.9783 -3.9783 -3.9739 -3.9739 -3.9738 -3.9731 -3.9330 -3.9330 -3.9311 -3.9307 0.0864 0.0920 0.0980 0.0980 1.5115 1.5297 1.5297 1.5418 1.5418 1.6229 1.6551 1.6551 1.8063 1.9084 1.9084 1.9436 2.2293 2.2293 2.2839 2.2986 2.3581 2.3591 2.3591 2.3859 2.4356 2.4356 2.5351 2.5351 2.5575 2.5809 2.5809 2.6130 2.7092 2.7092 2.7659 2.8031 2.8031 2.8368 2.8416 2.8416 2.9548 2.9548 3.0319 3.0319 3.2300 3.2345 3.2708 3.2708 6.0221 6.0221 6.1136 6.1136 6.1339 6.1388 6.7262 6.7287 6.7345 6.7345 6.7755 6.7755 7.0603 7.0603 7.2789 7.3082 7.3083 7.3088 7.3387 7.3387 7.3717 7.4132 7.4301 7.4301 7.4760 7.4816 7.4816 7.5171 7.5398 7.5398 7.7305 7.7305 7.8973 7.8973 7.9246 7.9651 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4442 ( 26271 PWs) bands (ev): -26.7099 -26.7099 -26.7096 -26.7096 -26.7096 -26.7096 -26.7092 -26.7092 -26.7088 -26.7088 -26.7088 -26.7088 -26.6066 -26.6066 -26.6066 -26.6066 -26.6064 -26.6064 -26.6040 -26.6040 -26.6040 -26.6040 -26.6039 -26.6039 -10.4367 -10.4338 -10.4305 -10.4287 -10.4287 -10.4239 -10.4224 -10.4224 -10.4200 -10.4200 -10.4149 -10.4149 -10.3357 -10.3357 -10.3316 -10.3240 -10.3228 -10.3228 -10.3161 -10.3161 -10.3045 -10.3028 -10.3008 -10.3008 -10.1829 -10.1829 -10.1737 -10.1722 -10.1722 -10.1694 -10.1652 -10.1635 -10.1635 -10.1594 -10.1594 -10.1570 -10.1550 -10.1521 -10.1520 -10.1520 -10.1405 -10.1405 -10.1334 -10.1334 -10.1330 -10.1291 -10.1257 -10.1257 -10.0511 -10.0511 -10.0423 -10.0398 -10.0363 -10.0363 -10.0293 -10.0259 -10.0259 -10.0244 -10.0235 -10.0235 -10.0162 -10.0162 -10.0160 -10.0126 -10.0081 -10.0081 -10.0026 -9.9951 -9.9951 -9.9927 -9.9912 -9.9912 -6.1156 -6.1156 -6.1155 -6.1152 -6.0470 -6.0470 -6.0247 -6.0247 -6.0154 -6.0149 -6.0085 -6.0085 -5.9927 -5.9927 -5.9733 -5.9729 -4.6150 -4.6150 -4.6118 -4.6118 -4.6065 -4.6063 -4.6044 -4.6044 -3.9822 -3.9822 -3.9787 -3.9787 -3.9764 -3.9760 -3.9760 -3.9760 -3.9385 -3.9385 -3.9357 -3.9355 0.0600 0.0626 0.0696 0.0696 1.5784 1.5784 1.6086 1.6086 1.6219 1.6524 1.6524 1.6888 1.8339 1.9074 1.9435 1.9435 2.1217 2.1217 2.2157 2.2157 2.3058 2.3081 2.3835 2.3857 2.3857 2.3982 2.5414 2.5414 2.5508 2.5788 2.5788 2.5934 2.7497 2.7497 2.8413 2.8424 2.8424 2.8884 2.9399 2.9399 2.9675 2.9675 3.0613 3.0742 3.0784 3.0784 3.1761 3.1761 6.1424 6.1424 6.2435 6.2435 6.2637 6.2775 6.5693 6.5693 6.8706 6.8804 6.9037 6.9037 7.1459 7.1640 7.1752 7.1752 7.2395 7.2395 7.3374 7.3703 7.3905 7.3905 7.3972 7.3972 7.5684 7.5880 7.5880 7.5970 7.6505 7.6564 7.6564 7.6730 7.7511 7.7511 7.8045 7.8045 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.2409 ev ! total energy = -1135.95015334 Ry Harris-Foulkes estimate = -1135.95015334 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -498.01257397 Ry hartree contribution = 307.79852731 Ry xc contribution = -314.29312086 Ry ewald contribution = -631.44298582 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K6CdTe4.save init_run : 21.45s CPU 16.70s WALL ( 1 calls) electrons : 550.41s CPU 400.35s WALL ( 1 calls) Called by init_run: wfcinit : 11.95s CPU 9.06s WALL ( 1 calls) potinit : 1.37s CPU 1.19s WALL ( 1 calls) Called by electrons: c_bands : 310.82s CPU 257.13s WALL ( 11 calls) sum_band : 194.93s CPU 110.00s WALL ( 11 calls) v_of_rho : 2.94s CPU 1.53s WALL ( 11 calls) v_h : 0.26s CPU 0.13s WALL ( 11 calls) v_xc : 2.67s CPU 1.40s WALL ( 11 calls) newd : 43.55s CPU 33.00s WALL ( 11 calls) mix_rho : 1.01s CPU 0.77s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.69s CPU 0.87s WALL ( 138 calls) cegterg : 289.32s CPU 246.04s WALL ( 66 calls) Called by sum_band: sum_band:bec : 6.29s CPU 3.19s WALL ( 66 calls) addusdens : 52.38s CPU 36.45s WALL ( 11 calls) Called by *egterg: h_psi : 205.68s CPU 160.76s WALL ( 409 calls) s_psi : 18.56s CPU 18.44s WALL ( 409 calls) g_psi : 0.29s CPU 0.33s WALL ( 337 calls) cdiaghg : 41.55s CPU 42.17s WALL ( 397 calls) cegterg:over : 11.23s CPU 11.19s WALL ( 337 calls) cegterg:upda : 10.28s CPU 10.53s WALL ( 337 calls) cegterg:last : 3.50s CPU 3.52s WALL ( 66 calls) cdiaghg:chol : 2.90s CPU 2.88s WALL ( 397 calls) cdiaghg:inve : 2.00s CPU 2.12s WALL ( 397 calls) cdiaghg:para : 4.04s CPU 4.11s WALL ( 794 calls) Called by h_psi: h_psi:vloc : 171.39s CPU 126.65s WALL ( 409 calls) h_psi:vnl : 33.29s CPU 33.34s WALL ( 409 calls) add_vuspsi : 16.77s CPU 16.93s WALL ( 409 calls) General routines calbec : 33.23s CPU 24.87s WALL ( 475 calls) fft : 8.64s CPU 5.52s WALL ( 335 calls) ffts : 0.38s CPU 0.20s WALL ( 88 calls) fftw : 152.99s CPU 91.25s WALL ( 189556 calls) interpolate : 2.05s CPU 1.10s WALL ( 88 calls) Parallel routines fft_scatter : 51.18s CPU 38.81s WALL ( 189979 calls) PWSCF : 9m39.46s CPU 7m11.82s WALL This run was terminated on: 19:27:41 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=