Program PWSCF v.5.1.1 starts on 18Oct2015 at 20:28:10 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 24 16 4 2056 1171 172 Max 25 17 5 2066 1189 189 Sum 1159 805 223 98919 56567 8607 bravais-lattice index = 14 lattice parameter (alat) = 7.7517 a.u. unit-cell volume = 1260.2913 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 278.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.751656 celldm(2)= 1.000000 celldm(3)= 3.124330 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 3.124330 ) 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 0.320069 ) PseudoPot. # 1 for As read from file: /home/autes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 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 1243 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 K read from file: /home/autes/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 atomic species valence mass pseudopotential As 5.00 74.92160 As( 1.00) Sn 14.00 118.71000 Sn( 1.00) K 9.00 39.09830 K( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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: E 1 2C3 2 3 3s_v 4 5 -6 3s_v 6 -4 -5 -E -1 -2C3 -2 -3 Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1066896), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1066896), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1066896), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1066896), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1066896), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1066896), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1066896), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1066896), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1649572 0.1066896), wk = 0.0408163 k( 18) = ( 0.0000000 -0.3299144 0.1066896), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4948717 0.1066896), wk = 0.0408163 k( 20) = ( -0.1428571 -0.4123930 0.1066896), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0816327 Dense grid: 98919 G-vectors FFT dimensions: ( 45, 45, 135) Smooth grid: 56567 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 308, 68) NL pseudopotentials 0.39 Mb ( 154, 164) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2066) G-vector shells 0.01 Mb ( 1031) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.28 Mb ( 308, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.34 Mb ( 164, 2, 68) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.95969, renormalised to 56.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 47.7 secs per-process dynamical memory: 46.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 3.1 total cpu time spent up to now is 67.8 secs total energy = -484.44468656 Ry Harris-Foulkes estimate = -484.51160741 Ry estimated scf accuracy < 0.19119605 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 2.5 total cpu time spent up to now is 76.9 secs total energy = -484.46695757 Ry Harris-Foulkes estimate = -484.47236664 Ry estimated scf accuracy < 0.03144313 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.61E-05, avg # of iterations = 6.6 total cpu time spent up to now is 89.0 secs total energy = -484.46742968 Ry Harris-Foulkes estimate = -484.46876592 Ry estimated scf accuracy < 0.01087939 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-05, avg # of iterations = 2.6 total cpu time spent up to now is 97.6 secs total energy = -484.46821255 Ry Harris-Foulkes estimate = -484.46818389 Ry estimated scf accuracy < 0.00125733 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-06, avg # of iterations = 4.8 total cpu time spent up to now is 109.2 secs total energy = -484.46832428 Ry Harris-Foulkes estimate = -484.46831486 Ry estimated scf accuracy < 0.00008100 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-07, avg # of iterations = 2.1 total cpu time spent up to now is 118.1 secs total energy = -484.46833661 Ry Harris-Foulkes estimate = -484.46833388 Ry estimated scf accuracy < 0.00001260 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-08, avg # of iterations = 2.2 total cpu time spent up to now is 127.5 secs total energy = -484.46833953 Ry Harris-Foulkes estimate = -484.46833867 Ry estimated scf accuracy < 0.00000172 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 2.8 total cpu time spent up to now is 136.3 secs total energy = -484.46833994 Ry Harris-Foulkes estimate = -484.46833993 Ry estimated scf accuracy < 0.00000188 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.06E-09, avg # of iterations = 1.9 total cpu time spent up to now is 144.4 secs total energy = -484.46834032 Ry Harris-Foulkes estimate = -484.46834014 Ry estimated scf accuracy < 0.00000020 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.57E-10, avg # of iterations = 2.5 total cpu time spent up to now is 153.6 secs total energy = -484.46834037 Ry Harris-Foulkes estimate = -484.46834036 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.27E-11, avg # of iterations = 2.1 total cpu time spent up to now is 162.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7103 PWs) bands (ev): -24.6613 -24.6613 -24.6612 -24.6612 -15.4825 -15.4825 -15.4825 -15.4825 -15.4344 -15.4344 -15.4344 -15.4344 -14.4602 -14.4602 -14.4601 -14.4601 -14.4166 -14.4166 -14.4166 -14.4166 -14.3955 -14.3955 -14.3954 -14.3954 -8.3375 -8.3375 -8.3192 -8.3192 -8.0880 -8.0880 -8.0705 -8.0705 -8.0108 -8.0108 -8.0108 -8.0108 -5.3190 -5.3190 -5.1962 -5.1962 0.1821 0.1821 0.6140 0.6140 4.5562 4.5562 5.6545 5.6545 5.6612 5.6612 5.9121 5.9121 5.9726 5.9726 6.2345 6.2345 6.7784 6.7784 7.6387 7.6387 8.9230 8.9230 9.1709 9.1709 9.3805 9.3805 9.4377 9.4377 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 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 0.1067 ( 7134 PWs) bands (ev): -24.6613 -24.6613 -24.6612 -24.6612 -15.4825 -15.4825 -15.4825 -15.4825 -15.4344 -15.4344 -15.4344 -15.4344 -14.4602 -14.4602 -14.4601 -14.4601 -14.4166 -14.4166 -14.4166 -14.4166 -14.3955 -14.3955 -14.3954 -14.3954 -8.3328 -8.3328 -8.3237 -8.3237 -8.0840 -8.0840 -8.0752 -8.0752 -8.0109 -8.0109 -8.0108 -8.0108 -5.2887 -5.2887 -5.2274 -5.2274 0.2814 0.2814 0.4961 0.4961 4.8357 4.8357 5.4683 5.4683 5.6803 5.6803 5.7751 5.7751 5.9268 5.9268 5.9570 5.9570 7.2309 7.2309 7.5482 7.5482 9.1280 9.1280 9.3079 9.3079 9.3561 9.3561 9.5100 9.5100 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 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 0.1650-0.0000 ( 7099 PWs) bands (ev): -24.6581 -24.6581 -24.6580 -24.6580 -15.4816 -15.4816 -15.4815 -15.4815 -15.4354 -15.4354 -15.4337 -15.4336 -14.4589 -14.4589 -14.4581 -14.4581 -14.4181 -14.4180 -14.4180 -14.4180 -14.3952 -14.3952 -14.3936 -14.3935 -8.3421 -8.3381 -8.3284 -8.3266 -8.0995 -8.0938 -8.0820 -8.0792 -8.0347 -8.0342 -8.0338 -8.0336 -5.1327 -5.1288 -5.0294 -5.0261 0.2482 0.2566 0.5602 0.5695 4.2958 4.3108 4.4313 4.5205 4.7957 4.9363 5.4532 5.4675 5.4870 5.4888 6.1149 6.1230 7.7033 7.7168 8.2222 8.2895 8.7599 8.7807 9.1502 9.2401 9.4578 9.5113 9.6451 9.6542 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 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 0.1650 0.1067 ( 7100 PWs) bands (ev): -24.6581 -24.6581 -24.6581 -24.6581 -15.4816 -15.4816 -15.4816 -15.4815 -15.4354 -15.4354 -15.4337 -15.4337 -14.4589 -14.4589 -14.4581 -14.4581 -14.4181 -14.4180 -14.4180 -14.4180 -14.3952 -14.3952 -14.3936 -14.3935 -8.3386 -8.3351 -8.3317 -8.3294 -8.0953 -8.0903 -8.0866 -8.0830 -8.0346 -8.0344 -8.0338 -8.0337 -5.1072 -5.1035 -5.0556 -5.0521 0.3225 0.3311 0.4782 0.4872 4.3157 4.3228 4.3716 4.3957 5.1230 5.1995 5.4462 5.4523 5.4898 5.5045 5.7866 5.7984 7.8912 7.8941 8.1233 8.1582 8.8992 8.9392 9.0733 9.1476 9.5950 9.6023 9.7700 9.7852 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 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 0.3299-0.0000 ( 7087 PWs) bands (ev): -24.6510 -24.6510 -24.6509 -24.6509 -15.4795 -15.4795 -15.4795 -15.4795 -15.4359 -15.4359 -15.4338 -15.4337 -14.4561 -14.4560 -14.4546 -14.4546 -14.4208 -14.4208 -14.4204 -14.4203 -14.3928 -14.3928 -14.3910 -14.3909 -8.3668 -8.3619 -8.3611 -8.3597 -8.1266 -8.1192 -8.1167 -8.1147 -8.0612 -8.0597 -8.0552 -8.0549 -4.6276 -4.6201 -4.5668 -4.5604 0.1164 0.1318 0.1996 0.2153 3.0727 3.0935 3.4405 3.4557 4.8522 4.8539 4.9000 4.9076 5.2074 5.2088 5.6131 5.6309 7.1135 7.1230 7.7588 7.8018 8.8159 8.8319 9.1612 9.2368 9.6585 9.6999 9.7908 9.7940 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 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 0.3299 0.1067 ( 7089 PWs) bands (ev): -24.6510 -24.6510 -24.6509 -24.6509 -15.4795 -15.4795 -15.4795 -15.4795 -15.4359 -15.4359 -15.4338 -15.4337 -14.4561 -14.4560 -14.4546 -14.4546 -14.4208 -14.4208 -14.4203 -14.4203 -14.3928 -14.3928 -14.3910 -14.3909 -8.3654 -8.3625 -8.3614 -8.3603 -8.1241 -8.1191 -8.1180 -8.1157 -8.0598 -8.0586 -8.0568 -8.0562 -4.6125 -4.6053 -4.5821 -4.5754 0.1374 0.1529 0.1790 0.1947 3.1503 3.1699 3.3310 3.3481 4.8669 4.8702 4.8905 4.8962 5.3259 5.3307 5.5261 5.5403 7.2440 7.2610 7.5618 7.5952 8.8893 8.9124 9.0233 9.0656 9.8080 9.8158 9.9533 9.9939 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 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 0.4949-0.0000 ( 7064 PWs) bands (ev): -24.6453 -24.6452 -24.6452 -24.6452 -15.4780 -15.4780 -15.4779 -15.4779 -15.4356 -15.4355 -15.4347 -15.4346 -14.4540 -14.4539 -14.4531 -14.4531 -14.4221 -14.4220 -14.4217 -14.4217 -14.3901 -14.3900 -14.3894 -14.3893 -8.4027 -8.4014 -8.4002 -8.3993 -8.1471 -8.1447 -8.1429 -8.1425 -8.0607 -8.0606 -8.0564 -8.0564 -4.0645 -4.0590 -4.0313 -4.0266 -0.5196 -0.5092 -0.4680 -0.4596 3.1093 3.1229 3.2885 3.3045 4.4778 4.4855 4.5359 4.5406 4.8644 4.8765 4.9795 4.9961 7.0605 7.0905 7.5504 7.5664 8.2805 8.3077 8.8360 8.8592 9.6647 9.6648 9.8580 9.9145 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 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 0.4949 0.1067 ( 7059 PWs) bands (ev): -24.6452 -24.6452 -24.6452 -24.6452 -15.4780 -15.4779 -15.4779 -15.4779 -15.4356 -15.4355 -15.4346 -15.4346 -14.4540 -14.4539 -14.4531 -14.4531 -14.4221 -14.4220 -14.4217 -14.4217 -14.3901 -14.3901 -14.3894 -14.3893 -8.4021 -8.4009 -8.4008 -8.3998 -8.1460 -8.1441 -8.1439 -8.1430 -8.0596 -8.0596 -8.0575 -8.0574 -4.0563 -4.0510 -4.0397 -4.0348 -0.5065 -0.4966 -0.4807 -0.4718 3.1502 3.1642 3.2395 3.2547 4.4929 4.4995 4.5219 4.5270 4.8925 4.9056 4.9497 4.9649 7.1991 7.2247 7.4486 7.4671 8.3886 8.4106 8.6581 8.6765 9.7489 9.7499 9.7948 9.8197 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 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 = 0.1429 0.2474-0.0000 ( 7073 PWs) bands (ev): -24.6530 -24.6530 -24.6529 -24.6529 -15.4812 -15.4812 -15.4789 -15.4789 -15.4359 -15.4359 -15.4336 -15.4336 -14.4578 -14.4577 -14.4543 -14.4542 -14.4207 -14.4207 -14.4193 -14.4193 -14.3936 -14.3936 -14.3917 -14.3916 -8.3565 -8.3513 -8.3489 -8.3472 -8.1159 -8.1077 -8.1037 -8.1010 -8.0620 -8.0600 -8.0569 -8.0563 -4.7840 -4.7772 -4.7118 -4.7060 0.2317 0.2455 0.3514 0.3661 3.4023 3.4203 3.7613 3.7713 4.5883 4.6081 4.6482 4.6620 5.1363 5.1610 5.8426 5.8450 8.0701 8.0807 8.4060 8.4301 8.7422 8.7628 9.0338 9.0583 9.3654 9.4329 9.6802 9.7290 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 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 = 0.1429 0.2474 0.1067 ( 7106 PWs) bands (ev): -24.6530 -24.6530 -24.6529 -24.6529 -15.4812 -15.4812 -15.4789 -15.4789 -15.4359 -15.4359 -15.4336 -15.4336 -14.4578 -14.4577 -14.4543 -14.4542 -14.4207 -14.4207 -14.4193 -14.4193 -14.3936 -14.3936 -14.3916 -14.3916 -8.3546 -8.3509 -8.3502 -8.3482 -8.1128 -8.1067 -8.1059 -8.1026 -8.0609 -8.0594 -8.0583 -8.0574 -4.7662 -4.7596 -4.7300 -4.7240 0.2620 0.2760 0.3219 0.3364 3.4694 3.4863 3.6431 3.6565 4.5974 4.6059 4.6501 4.6559 5.3403 5.3593 5.6901 5.6958 8.0770 8.0861 8.2277 8.2442 8.8737 8.8816 9.0127 9.0229 9.5204 9.5894 9.6983 9.7549 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 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 = 0.1429 0.4124-0.0000 ( 7073 PWs) bands (ev): -24.6465 -24.6465 -24.6465 -24.6465 -15.4806 -15.4806 -15.4757 -15.4757 -15.4362 -15.4362 -15.4339 -15.4339 -14.4567 -14.4567 -14.4497 -14.4496 -14.4240 -14.4240 -14.4204 -14.4203 -14.3912 -14.3911 -14.3898 -14.3897 -8.3873 -8.3843 -8.3838 -8.3828 -8.1406 -8.1363 -8.1357 -8.1349 -8.0725 -8.0716 -8.0659 -8.0659 -4.2197 -4.2115 -4.1843 -4.1777 -0.2372 -0.2230 -0.1970 -0.1838 3.1133 3.1311 3.3558 3.3911 3.8830 3.8900 3.9530 3.9785 5.1647 5.1950 5.2922 5.2969 7.5396 7.5591 8.1061 8.1545 8.7622 8.8079 9.1414 9.1754 9.2481 9.3397 9.6104 9.7104 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 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 = 0.1429 0.4124 0.1067 ( 7072 PWs) bands (ev): -24.6465 -24.6465 -24.6465 -24.6465 -15.4806 -15.4806 -15.4757 -15.4757 -15.4362 -15.4362 -15.4339 -15.4339 -14.4567 -14.4567 -14.4497 -14.4496 -14.4240 -14.4240 -14.4204 -14.4203 -14.3912 -14.3911 -14.3898 -14.3897 -8.3865 -8.3850 -8.3835 -8.3831 -8.1395 -8.1373 -8.1355 -8.1351 -8.0709 -8.0702 -8.0676 -8.0673 -4.2111 -4.2036 -4.1927 -4.1860 -0.2277 -0.2153 -0.2050 -0.1931 3.1717 3.1930 3.2936 3.3235 3.8926 3.9105 3.9290 3.9523 5.2015 5.2228 5.2675 5.2750 7.6891 7.7150 7.9803 8.0205 8.8388 8.8559 9.0152 9.0864 9.2642 9.3539 9.4707 9.5382 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 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 = 0.1429 0.5774-0.0000 ( 7068 PWs) bands (ev): -24.6437 -24.6437 -24.6436 -24.6436 -15.4804 -15.4804 -15.4743 -15.4743 -15.4363 -15.4363 -15.4342 -15.4342 -14.4563 -14.4563 -14.4479 -14.4478 -14.4254 -14.4253 -14.4207 -14.4206 -14.3898 -14.3898 -14.3891 -14.3891 -8.4047 -8.4026 -8.4024 -8.4010 -8.1544 -8.1519 -8.1513 -8.1501 -8.0704 -8.0686 -8.0664 -8.0659 -3.8780 -3.8761 -3.8524 -3.8510 -0.6328 -0.6307 -0.6130 -0.6112 3.1241 3.1361 3.2126 3.2297 3.9106 3.9442 4.0405 4.0601 4.7336 4.7568 4.8080 4.8380 7.6848 7.7287 7.8013 7.8332 8.7230 8.7251 8.9109 9.0773 9.2734 9.3463 9.4983 9.5700 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 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 = 0.1429 0.5774 0.1067 ( 7052 PWs) bands (ev): -24.6437 -24.6437 -24.6436 -24.6436 -15.4804 -15.4804 -15.4743 -15.4743 -15.4363 -15.4363 -15.4342 -15.4342 -14.4563 -14.4563 -14.4479 -14.4478 -14.4254 -14.4254 -14.4207 -14.4206 -14.3898 -14.3898 -14.3891 -14.3891 -8.4041 -8.4030 -8.4022 -8.4014 -8.1538 -8.1525 -8.1511 -8.1504 -8.0693 -8.0680 -8.0670 -8.0669 -3.8727 -3.8711 -3.8576 -3.8563 -0.6303 -0.6291 -0.6141 -0.6130 3.1389 3.1487 3.1952 3.2073 3.9381 3.9610 4.0220 4.0380 4.7499 4.7667 4.8032 4.8234 7.7267 7.7679 7.7923 7.8278 8.7548 8.8001 8.8399 8.9718 9.2767 9.2993 9.4165 9.4730 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 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 = 0.2857 0.4949-0.0000 ( 7090 PWs) bands (ev): -24.6430 -24.6430 -24.6429 -24.6429 -15.4814 -15.4813 -15.4725 -15.4725 -15.4369 -15.4369 -15.4338 -15.4338 -14.4569 -14.4569 -14.4442 -14.4441 -14.4280 -14.4280 -14.4207 -14.4206 -14.3901 -14.3900 -14.3890 -14.3890 -8.3984 -8.3961 -8.3948 -8.3941 -8.1615 -8.1602 -8.1570 -8.1568 -8.0794 -8.0778 -8.0754 -8.0751 -3.8021 -3.7991 -3.7835 -3.7823 -0.6037 -0.6017 -0.5777 -0.5754 2.8228 2.8343 2.8831 2.8886 3.7688 3.7788 3.9347 3.9391 4.8053 4.8067 4.8613 4.8622 7.6855 7.6878 7.7307 7.7531 8.5687 8.5911 9.2655 9.3058 9.4179 9.4257 9.8251 9.8389 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 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 = 0.2857 0.4949 0.1067 ( 7047 PWs) bands (ev): -24.6429 -24.6429 -24.6429 -24.6429 -15.4814 -15.4813 -15.4725 -15.4725 -15.4369 -15.4369 -15.4338 -15.4338 -14.4569 -14.4569 -14.4442 -14.4441 -14.4280 -14.4280 -14.4206 -14.4206 -14.3901 -14.3901 -14.3890 -14.3890 -8.3978 -8.3967 -8.3946 -8.3943 -8.1612 -8.1606 -8.1569 -8.1568 -8.0783 -8.0771 -8.0761 -8.0759 -3.8002 -3.7986 -3.7845 -3.7837 -0.6023 -0.6013 -0.5780 -0.5768 2.8277 2.8337 2.8814 2.8838 3.8034 3.8090 3.9044 3.9060 4.8117 4.8126 4.8544 4.8549 7.6497 7.6500 7.6820 7.6937 8.8259 8.8543 9.2726 9.3437 9.4372 9.4453 9.5925 9.6284 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 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 = 0.0000-0.1650 0.1067 ( 7100 PWs) bands (ev): -24.6581 -24.6581 -24.6581 -24.6581 -15.4816 -15.4816 -15.4816 -15.4815 -15.4354 -15.4354 -15.4337 -15.4337 -14.4589 -14.4589 -14.4581 -14.4581 -14.4181 -14.4180 -14.4180 -14.4180 -14.3952 -14.3952 -14.3936 -14.3935 -8.3386 -8.3351 -8.3317 -8.3294 -8.0953 -8.0903 -8.0866 -8.0830 -8.0346 -8.0344 -8.0338 -8.0337 -5.1072 -5.1035 -5.0556 -5.0521 0.3225 0.3311 0.4782 0.4872 4.3157 4.3228 4.3716 4.3957 5.1230 5.1995 5.4462 5.4523 5.4898 5.5045 5.7866 5.7984 7.8912 7.8941 8.1233 8.1582 8.8992 8.9392 9.0733 9.1476 9.5950 9.6023 9.7705 9.7852 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 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 = 0.0000-0.3299 0.1067 ( 7089 PWs) bands (ev): -24.6510 -24.6510 -24.6509 -24.6509 -15.4795 -15.4795 -15.4795 -15.4795 -15.4359 -15.4359 -15.4338 -15.4337 -14.4561 -14.4560 -14.4546 -14.4546 -14.4208 -14.4208 -14.4203 -14.4203 -14.3928 -14.3928 -14.3910 -14.3909 -8.3654 -8.3625 -8.3614 -8.3603 -8.1241 -8.1191 -8.1180 -8.1157 -8.0598 -8.0586 -8.0568 -8.0562 -4.6125 -4.6053 -4.5821 -4.5754 0.1374 0.1529 0.1790 0.1947 3.1503 3.1699 3.3310 3.3481 4.8669 4.8702 4.8905 4.8962 5.3259 5.3307 5.5261 5.5403 7.2440 7.2610 7.5618 7.5952 8.8893 8.9124 9.0233 9.0656 9.8080 9.8158 9.9533 9.9939 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 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 = 0.0000-0.4949 0.1067 ( 7059 PWs) bands (ev): -24.6452 -24.6452 -24.6452 -24.6452 -15.4780 -15.4779 -15.4779 -15.4779 -15.4356 -15.4355 -15.4346 -15.4346 -14.4540 -14.4539 -14.4531 -14.4531 -14.4221 -14.4220 -14.4217 -14.4217 -14.3901 -14.3901 -14.3894 -14.3893 -8.4020 -8.4009 -8.4008 -8.3998 -8.1460 -8.1441 -8.1439 -8.1430 -8.0596 -8.0596 -8.0575 -8.0574 -4.0563 -4.0510 -4.0397 -4.0348 -0.5065 -0.4966 -0.4807 -0.4718 3.1502 3.1642 3.2395 3.2547 4.4929 4.4995 4.5219 4.5270 4.8925 4.9056 4.9497 4.9649 7.1991 7.2247 7.4486 7.4671 8.3886 8.4106 8.6581 8.6765 9.7489 9.7499 9.7948 9.8197 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 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 =-0.1429-0.4124 0.1067 ( 7072 PWs) bands (ev): -24.6465 -24.6465 -24.6465 -24.6465 -15.4806 -15.4806 -15.4757 -15.4757 -15.4362 -15.4362 -15.4339 -15.4339 -14.4567 -14.4567 -14.4497 -14.4496 -14.4240 -14.4240 -14.4204 -14.4203 -14.3912 -14.3911 -14.3898 -14.3897 -8.3865 -8.3850 -8.3835 -8.3831 -8.1395 -8.1373 -8.1355 -8.1351 -8.0709 -8.0702 -8.0676 -8.0673 -4.2111 -4.2036 -4.1927 -4.1860 -0.2277 -0.2153 -0.2050 -0.1931 3.1717 3.1930 3.2936 3.3235 3.8926 3.9105 3.9290 3.9523 5.2015 5.2228 5.2675 5.2750 7.6891 7.7150 7.9803 8.0205 8.8388 8.8559 9.0152 9.0864 9.2642 9.3539 9.4707 9.5382 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 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 6.4959 ev ! total energy = -484.46834039 Ry Harris-Foulkes estimate = -484.46834038 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -205.65325687 Ry hartree contribution = 128.85254853 Ry xc contribution = -141.70228205 Ry ewald contribution = -265.96535000 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KSnAs.save init_run : 6.46s CPU 20.38s WALL ( 1 calls) electrons : 111.21s CPU 115.09s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 4.47s WALL ( 1 calls) potinit : 0.37s CPU 1.86s WALL ( 1 calls) Called by electrons: c_bands : 92.12s CPU 94.08s WALL ( 12 calls) sum_band : 14.34s CPU 14.82s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.90s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.17s CPU 0.63s WALL ( 12 calls) newd : 4.32s CPU 4.46s WALL ( 12 calls) mix_rho : 0.59s CPU 1.15s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.31s WALL ( 500 calls) cegterg : 87.84s CPU 89.66s WALL ( 240 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.43s WALL ( 240 calls) addusdens : 1.65s CPU 1.68s WALL ( 12 calls) Called by *egterg: h_psi : 48.11s CPU 49.74s WALL ( 991 calls) s_psi : 5.51s CPU 5.57s WALL ( 991 calls) g_psi : 0.09s CPU 0.10s WALL ( 731 calls) cdiaghg : 20.46s CPU 20.29s WALL ( 951 calls) cegterg:over : 6.72s CPU 6.56s WALL ( 731 calls) cegterg:upda : 1.53s CPU 1.79s WALL ( 731 calls) cegterg:last : 0.91s CPU 0.98s WALL ( 240 calls) Called by h_psi: h_psi:vloc : 37.19s CPU 37.86s WALL ( 991 calls) h_psi:vnl : 10.82s CPU 11.73s WALL ( 991 calls) add_vuspsi : 4.18s CPU 4.42s WALL ( 991 calls) General routines calbec : 9.27s CPU 9.86s WALL ( 1231 calls) fft : 0.49s CPU 2.69s WALL ( 366 calls) ffts : 0.06s CPU 0.17s WALL ( 96 calls) fftw : 42.35s CPU 43.09s WALL ( 190016 calls) interpolate : 0.26s CPU 0.39s WALL ( 96 calls) Parallel routines fft_scatter : 25.65s CPU 25.98s WALL ( 190478 calls) PWSCF : 2m 8.86s CPU 2m55.94s WALL This run was terminated on: 20:31: 6 18Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=