Program PWSCF v.5.1.1 starts on 8Oct2015 at 0: 7:12 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 28 14 4 1402 501 80 Max 29 15 5 1413 515 89 Sum 1381 691 211 67621 24347 3971 bravais-lattice index = 14 lattice parameter (alat) = 7.0549 a.u. unit-cell volume = 496.7071 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 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)= 7.054914 celldm(2)= 1.000000 celldm(3)= 1.633407 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 1.633407 ) 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 0.612217 ) PseudoPot. # 1 for S read from file: /home/autes/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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Cu read from file: /home/autes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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) Sc 11.00 44.95590 Sc( 1.00) Cu 11.00 63.54600 Cu( 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: 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1530543), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3061086), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1530543), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3061086), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1530543), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3061086), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1530543), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3061086), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1530543), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3061086), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1530543), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3061086), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1530543), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3061086), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1530543), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3061086), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1530543), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3061086), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1530543), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3061086), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1443376 0.1530543), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2886751 0.1530543), wk = 0.0234375 k( 33) = ( 0.0000000 -0.4330127 0.1530543), wk = 0.0234375 k( 34) = ( -0.1250000 -0.3608439 0.1530543), wk = 0.0468750 k( 35) = ( -0.1250000 -0.5051815 0.1530543), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 -0.1250000 0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 -0.2500000 0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 -0.3750000 0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 -0.2500000 0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 -0.3750000 0.2500000), wk = 0.0468750 Dense grid: 67621 G-vectors FFT dimensions: ( 45, 45, 75) Smooth grid: 24347 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 132, 42) NL pseudopotentials 0.14 Mb ( 66, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1404) G-vector shells 0.00 Mb ( 616) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 132, 168) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 0.17 Mb ( 136, 2, 42) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 33.99714, renormalised to 34.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 72.1 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.12E-04, avg # of iterations = 3.1 total cpu time spent up to now is 89.0 secs total energy = -262.84530843 Ry Harris-Foulkes estimate = -262.91806937 Ry estimated scf accuracy < 0.18509200 Ry iteration # 2 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 95.4 secs total energy = -262.86011812 Ry Harris-Foulkes estimate = -262.87195166 Ry estimated scf accuracy < 0.03875441 Ry iteration # 3 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.14E-04, avg # of iterations = 4.1 total cpu time spent up to now is 103.4 secs total energy = -262.86698311 Ry Harris-Foulkes estimate = -262.87302946 Ry estimated scf accuracy < 0.02862314 Ry iteration # 4 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.42E-05, avg # of iterations = 1.6 total cpu time spent up to now is 108.6 secs total energy = -262.87037836 Ry Harris-Foulkes estimate = -262.87014767 Ry estimated scf accuracy < 0.00361848 Ry iteration # 5 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 4.7 total cpu time spent up to now is 116.5 secs total energy = -262.87051044 Ry Harris-Foulkes estimate = -262.87115593 Ry estimated scf accuracy < 0.00201433 Ry iteration # 6 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-06, avg # of iterations = 4.1 total cpu time spent up to now is 124.9 secs total energy = -262.87057447 Ry Harris-Foulkes estimate = -262.87163215 Ry estimated scf accuracy < 0.00304947 Ry iteration # 7 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.92E-06, avg # of iterations = 3.7 total cpu time spent up to now is 131.5 secs total energy = -262.87112949 Ry Harris-Foulkes estimate = -262.87115032 Ry estimated scf accuracy < 0.00007062 Ry iteration # 8 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-07, avg # of iterations = 3.7 total cpu time spent up to now is 139.4 secs total energy = -262.87114833 Ry Harris-Foulkes estimate = -262.87115616 Ry estimated scf accuracy < 0.00002942 Ry iteration # 9 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.65E-08, avg # of iterations = 2.5 total cpu time spent up to now is 144.9 secs total energy = -262.87115082 Ry Harris-Foulkes estimate = -262.87115167 Ry estimated scf accuracy < 0.00000269 Ry iteration # 10 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.93E-09, avg # of iterations = 4.5 total cpu time spent up to now is 153.4 secs total energy = -262.87115204 Ry Harris-Foulkes estimate = -262.87115279 Ry estimated scf accuracy < 0.00000256 Ry iteration # 11 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.52E-09, avg # of iterations = 1.2 total cpu time spent up to now is 158.3 secs total energy = -262.87115225 Ry Harris-Foulkes estimate = -262.87115230 Ry estimated scf accuracy < 0.00000017 Ry iteration # 12 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 4.9 total cpu time spent up to now is 167.6 secs total energy = -262.87115236 Ry Harris-Foulkes estimate = -262.87115243 Ry estimated scf accuracy < 0.00000022 Ry iteration # 13 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.87E-10, avg # of iterations = 1.9 total cpu time spent up to now is 172.9 secs total energy = -262.87115238 Ry Harris-Foulkes estimate = -262.87115239 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 51.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.49E-11, avg # of iterations = 4.4 total cpu time spent up to now is 181.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3015 PWs) bands (ev): -41.4581 -41.4581 -20.3947 -20.3947 -19.9076 -19.9076 -19.8569 -19.8569 -5.5505 -5.5505 -4.0403 -4.0403 2.6467 2.6467 4.4532 4.4532 4.4701 4.4701 5.0770 5.0770 5.8614 5.8614 5.9323 5.9323 6.4724 6.4724 6.5270 6.5270 8.2852 8.2852 8.4356 8.4356 8.4390 8.4390 9.9851 9.9851 9.9946 9.9946 10.0439 10.0439 10.9513 10.9513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1531 ( 3014 PWs) bands (ev): -41.4581 -41.4581 -20.3947 -20.3947 -19.9077 -19.9077 -19.8569 -19.8569 -5.4626 -5.4626 -4.1882 -4.1882 2.9845 2.9845 4.4238 4.4312 4.4394 4.4394 4.9158 4.9158 5.9115 5.9183 5.9183 5.9892 6.5558 6.6051 6.6051 6.6594 7.6154 7.6154 8.1644 8.2037 8.2038 8.2038 9.9525 9.9525 9.9545 9.9561 10.2632 10.2632 11.5982 11.5982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3061 ( 3014 PWs) bands (ev): -41.4581 -41.4581 -20.3948 -20.3948 -19.9078 -19.9078 -19.8568 -19.8568 -5.3523 -5.3523 -4.3560 -4.3560 3.4635 3.4635 4.4034 4.4034 4.4112 4.4112 4.5964 4.5964 5.9561 5.9561 5.9638 5.9638 6.7203 6.7203 6.8041 6.8041 7.1642 7.1642 7.8926 7.8926 7.9431 7.9431 9.9309 9.9309 9.9317 9.9317 10.3443 10.3443 12.1751 12.1751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3036 PWs) bands (ev): -41.4569 -41.4569 -20.3993 -20.3985 -19.9103 -19.9093 -19.8663 -19.8662 -5.4307 -5.4301 -4.0144 -4.0115 2.8203 2.8252 4.1890 4.1985 4.4452 4.4590 5.0327 5.0381 5.6525 5.7089 5.8661 5.9032 6.3546 6.3681 6.5291 6.5421 7.7232 7.7251 8.1454 8.1704 8.3553 8.3630 9.9175 9.9241 10.1708 10.1774 10.2717 10.2779 11.2857 11.2912 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1531 ( 3029 PWs) bands (ev): -41.4569 -41.4569 -20.3993 -20.3985 -19.9103 -19.9093 -19.8663 -19.8662 -5.3493 -5.3487 -4.1456 -4.1429 3.0974 3.1024 4.1272 4.1305 4.4107 4.4248 4.9239 4.9278 5.7356 5.7523 5.9370 5.9923 6.4416 6.4639 6.6489 6.6755 7.5015 7.5321 7.8005 7.8067 7.9595 8.0195 9.9128 9.9139 10.2460 10.2497 10.4606 10.4648 11.2194 11.2230 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3061 ( 3046 PWs) bands (ev): -41.4569 -41.4569 -20.3994 -20.3986 -19.9104 -19.9095 -19.8664 -19.8663 -5.2517 -5.2511 -4.2894 -4.2871 3.5041 3.5043 3.8890 3.9038 4.4008 4.4109 4.8336 4.8499 5.8810 5.8938 5.9595 5.9642 6.5940 6.6557 6.7220 6.7541 7.1393 7.1427 7.5619 7.6304 7.7765 7.8127 9.8959 9.8974 10.2168 10.2182 10.6525 10.6575 11.4536 11.4547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3042 PWs) bands (ev): -41.4541 -41.4541 -20.4105 -20.4093 -19.9196 -19.9179 -19.8842 -19.8836 -5.1192 -5.1180 -3.9477 -3.9432 3.2629 3.2770 3.5665 3.5712 4.4056 4.4246 4.8351 4.8383 5.1682 5.2084 5.8453 5.8904 6.2108 6.2283 6.5783 6.6017 7.0535 7.0724 7.6912 7.7336 7.9223 7.9363 9.7674 9.7709 10.4904 10.4954 10.6219 10.6270 11.6611 11.6653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1531 ( 3048 PWs) bands (ev): -41.4541 -41.4541 -20.4105 -20.4094 -19.9197 -19.9179 -19.8842 -19.8837 -5.0548 -5.0537 -4.0402 -4.0361 3.2039 3.2172 3.7101 3.7115 4.3788 4.3956 4.7252 4.7337 5.3646 5.3983 5.9656 6.0023 6.3670 6.3747 6.6341 6.6565 6.9683 6.9920 7.4301 7.4696 7.6206 7.6755 9.7801 9.7806 10.5076 10.5166 10.6480 10.6515 11.6472 11.6563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3061 ( 3048 PWs) bands (ev): -41.4541 -41.4541 -20.4106 -20.4094 -19.9197 -19.9179 -19.8842 -19.8837 -4.9983 -4.9976 -4.1125 -4.1091 3.0681 3.0776 3.7829 3.7857 4.3873 4.4019 4.6859 4.6946 5.6457 5.6498 5.9296 5.9351 6.4147 6.4795 6.5717 6.6341 7.0336 7.0376 7.4061 7.4911 7.6500 7.6993 9.7016 9.7039 10.6725 10.6730 10.8112 10.8217 11.2806 11.2882 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3056 PWs) bands (ev): -41.4513 -41.4513 -20.4227 -20.4218 -19.9354 -19.9342 -19.8928 -19.8925 -4.7681 -4.7670 -3.8762 -3.8727 2.7807 2.7872 3.9601 3.9687 4.3526 4.3646 4.4858 4.4874 4.8479 4.8659 5.8984 5.9250 6.2012 6.2261 6.5864 6.6261 6.8047 6.8173 7.1794 7.1953 7.3863 7.4081 9.6570 9.6583 10.8745 10.8767 10.9700 10.9708 11.8941 11.9025 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1531 ( 3053 PWs) bands (ev): -41.4513 -41.4513 -20.4227 -20.4218 -19.9354 -19.9342 -19.8928 -19.8925 -4.7347 -4.7339 -3.9147 -3.9118 2.6459 2.6504 3.9288 3.9312 4.3460 4.3564 4.5491 4.5601 5.0389 5.0542 5.9713 5.9749 6.4107 6.4400 6.5684 6.6074 6.6444 6.6829 7.0754 7.1711 7.3583 7.4106 9.6330 9.6352 10.8543 10.8584 10.9170 10.9204 12.1326 12.1336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3061 ( 3050 PWs) bands (ev): -41.4513 -41.4513 -20.4227 -20.4218 -19.9354 -19.9342 -19.8928 -19.8925 -4.7324 -4.7319 -3.9049 -3.9024 2.4517 2.4578 3.7957 3.7991 4.3656 4.3762 4.5788 4.5823 5.3232 5.3260 5.8547 5.8592 6.3349 6.4075 6.5023 6.5507 6.9173 6.9604 7.4321 7.4625 7.6377 7.6700 9.4427 9.4453 10.8961 10.9044 10.9173 10.9195 11.7378 11.7390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3038 PWs) bands (ev): -41.4501 -41.4501 -20.4277 -20.4277 -19.9428 -19.9428 -19.8944 -19.8944 -4.6072 -4.6072 -3.8431 -3.8431 2.4670 2.4670 4.3202 4.3202 4.3340 4.3340 4.4306 4.4306 4.6011 4.6011 5.9565 5.9565 6.4000 6.4000 6.5310 6.5310 6.6771 6.6771 6.8225 6.8225 7.2739 7.2739 9.6212 9.6212 11.0134 11.0134 11.1374 11.1374 11.9958 11.9958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1531 ( 3058 PWs) bands (ev): -41.4501 -41.4501 -20.4278 -20.4277 -19.9428 -19.9428 -19.8944 -19.8944 -4.6136 -4.6134 -3.8238 -3.8234 2.3147 2.3169 3.9553 3.9583 4.3433 4.3438 4.5358 4.5416 4.9578 4.9597 5.8780 5.8925 6.3593 6.3923 6.5161 6.5625 6.7565 6.8042 7.0403 7.1275 7.4641 7.4811 9.5041 9.5076 10.9998 11.0000 11.1285 11.1307 11.9932 11.9948 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3061 ( 3068 PWs) bands (ev): -41.4501 -41.4501 -20.4278 -20.4278 -19.9428 -19.9428 -19.8944 -19.8944 -4.6195 -4.6195 -3.8042 -3.8042 2.1821 2.1821 3.7664 3.7664 4.3578 4.3578 4.6202 4.6202 5.1573 5.1573 5.8148 5.8148 6.3565 6.3565 6.5167 6.5167 6.8223 6.8223 7.5338 7.5338 7.6565 7.6565 9.3120 9.3120 10.9772 10.9772 11.1202 11.1202 11.7422 11.7422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3048 PWs) bands (ev): -41.4549 -41.4549 -20.4071 -20.4059 -19.9156 -19.9140 -19.8808 -19.8799 -5.2146 -5.2135 -3.9671 -3.9628 3.1434 3.1531 3.7682 3.7770 4.3744 4.3993 4.9261 4.9343 5.3165 5.3692 5.7888 5.8326 6.2198 6.3050 6.5130 6.5917 7.1708 7.2122 7.6950 7.7595 8.1814 8.2116 9.9701 9.9740 10.3215 10.3282 10.5581 10.5668 11.2738 11.2785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1531 ( 3049 PWs) bands (ev): -41.4549 -41.4549 -20.4072 -20.4059 -19.9157 -19.9140 -19.8808 -19.8799 -5.1503 -5.1494 -4.0615 -4.0576 3.1909 3.2000 3.7961 3.8074 4.3553 4.3791 4.8162 4.8342 5.5210 5.5501 5.8508 5.8954 6.3175 6.4132 6.5446 6.6384 7.0257 7.0747 7.6547 7.7378 7.9045 7.9432 10.0574 10.0642 10.2143 10.2190 10.7274 10.7365 11.3711 11.3784 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3061 ( 3040 PWs) bands (ev): -41.4549 -41.4549 -20.4072 -20.4059 -19.9157 -19.9140 -19.8807 -19.8799 -5.0738 -5.0731 -4.1675 -4.1641 3.2679 3.2768 3.7642 3.7697 4.3403 4.3637 4.7649 4.7831 5.7535 5.7666 5.8939 5.9331 6.3751 6.5177 6.6561 6.7416 7.0253 7.0701 7.4264 7.5225 7.5685 7.6284 10.1130 10.1241 10.2021 10.2084 10.9618 10.9699 11.1999 11.2040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3062 PWs) bands (ev): -41.4521 -41.4521 -20.4190 -20.4173 -19.9273 -19.9256 -19.8950 -19.8939 -4.8802 -4.8789 -3.8939 -3.8894 3.1247 3.1358 3.7150 3.7230 4.2450 4.2655 4.6554 4.6605 4.9490 4.9771 5.7029 5.7322 6.1466 6.2657 6.4961 6.6134 6.8119 6.8822 7.2514 7.3207 7.7431 7.8163 9.9260 9.9304 10.5385 10.5444 10.9936 10.9990 11.3306 11.3336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1531 ( 3064 PWs) bands (ev): -41.4521 -41.4521 -20.4190 -20.4173 -19.9273 -19.9256 -19.8950 -19.8939 -4.8387 -4.8376 -3.9458 -3.9416 2.9330 2.9422 3.8260 3.8318 4.2153 4.2367 4.6260 4.6418 5.1931 5.2176 5.8072 5.8321 6.2455 6.4013 6.5155 6.6479 6.7124 6.7804 7.2241 7.3391 7.5486 7.6119 10.0355 10.0384 10.3326 10.3409 11.0045 11.0108 11.5712 11.5748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3061 ( 3066 PWs) bands (ev): -41.4521 -41.4521 -20.4190 -20.4174 -19.9274 -19.9256 -19.8950 -19.8939 -4.8102 -4.8095 -3.9751 -3.9714 2.7428 2.7520 3.8302 3.8372 4.1848 4.2118 4.6423 4.6606 5.4842 5.5004 5.7714 5.7868 6.2618 6.4308 6.5491 6.6066 6.9670 7.0021 7.3077 7.4207 7.4970 7.5812 9.8481 9.8596 10.4572 10.4675 10.9937 11.0025 11.4692 11.4733 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3061 PWs) bands (ev): -41.4501 -41.4501 -20.4279 -20.4260 -19.9391 -19.9376 -19.9001 -19.8995 -4.6197 -4.6190 -3.8332 -3.8300 2.6400 2.6459 4.0510 4.0670 4.3251 4.3316 4.4479 4.4502 4.6996 4.7146 5.6523 5.6721 6.1760 6.3249 6.5249 6.5816 6.7009 6.7873 6.8728 6.9461 7.3996 7.5001 9.9152 9.9189 10.8211 10.8272 11.0791 11.0838 11.6038 11.6069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1531 ( 3061 PWs) bands (ev): -41.4501 -41.4501 -20.4279 -20.4260 -19.9391 -19.9376 -19.9001 -19.8995 -4.6102 -4.6098 -3.8371 -3.8340 2.5041 2.5086 3.9364 3.9459 4.1562 4.1677 4.6024 4.6226 4.9637 4.9819 5.7056 5.7170 6.2424 6.4270 6.4953 6.5934 6.6670 6.7703 6.9892 7.0869 7.3753 7.4774 9.8561 9.8630 10.7449 10.7498 11.0630 11.0653 11.6233 11.6276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3061 ( 3060 PWs) bands (ev): -41.4501 -41.4501 -20.4279 -20.4260 -19.9391 -19.9376 -19.9002 -19.8995 -4.6163 -4.6158 -3.8175 -3.8146 2.3481 2.3532 3.8001 3.8063 4.0958 4.1175 4.6806 4.7069 5.2077 5.2340 5.6688 5.6736 6.2458 6.4044 6.4567 6.5053 6.8628 6.9419 7.2975 7.3810 7.4971 7.5934 9.6100 9.6222 10.7737 10.7809 11.0396 11.0416 11.5398 11.5448 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3064 PWs) bands (ev): -41.4501 -41.4501 -20.4275 -20.4248 -19.9333 -19.9308 -19.9074 -19.9066 -4.6316 -4.6307 -3.8227 -3.8181 2.8990 2.9087 3.7433 3.7629 4.2619 4.2651 4.5582 4.5623 4.7448 4.7636 5.3633 5.3922 6.1279 6.2943 6.5067 6.5837 6.6857 6.7627 7.0042 7.0585 7.5537 7.6577 10.1601 10.1656 10.7300 10.7402 10.9726 10.9806 11.2951 11.3011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1531 ( 3062 PWs) bands (ev): -41.4501 -41.4501 -20.4275 -20.4249 -19.9333 -19.9308 -19.9074 -19.9067 -4.6223 -4.6215 -3.8263 -3.8219 2.7212 2.7308 3.7036 3.7164 4.1132 4.1165 4.6388 4.6444 5.0810 5.1030 5.4049 5.4269 6.1638 6.3630 6.4999 6.5841 6.7196 6.8071 7.1088 7.1700 7.4618 7.5562 10.1529 10.1599 10.4809 10.4905 11.0283 11.0320 11.4321 11.4399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3061 ( 3076 PWs) bands (ev): -41.4501 -41.4501 -20.4276 -20.4249 -19.9333 -19.9309 -19.9075 -19.9067 -4.6129 -4.6123 -3.8301 -3.8258 2.5719 2.5810 3.6926 3.7015 3.9895 3.9918 4.7197 4.7315 5.3176 5.3649 5.4534 5.4643 6.1760 6.3871 6.4344 6.5283 6.8926 7.0331 7.1507 7.2657 7.3811 7.4542 10.0843 10.0960 10.3139 10.3245 11.0438 11.0465 11.5676 11.5811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3048 PWs) bands (ev): -41.4493 -41.4493 -20.4310 -20.4278 -19.9357 -19.9319 -19.9129 -19.9126 -4.5284 -4.5279 -3.7836 -3.7789 2.8422 2.8559 3.5093 3.5202 4.5056 4.5089 4.5574 4.5770 4.6256 4.6537 5.1578 5.1943 6.1402 6.3449 6.4958 6.5807 6.6901 6.7196 6.9176 7.0983 7.3948 7.5037 10.3040 10.3082 10.7718 10.7918 10.9347 10.9575 11.3028 11.3134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1531 ( 3059 PWs) bands (ev): -41.4493 -41.4493 -20.4310 -20.4279 -19.9357 -19.9320 -19.9129 -19.9126 -4.5284 -4.5278 -3.7755 -3.7709 2.6905 2.7030 3.4826 3.4903 4.1911 4.1927 4.6652 4.6753 5.0097 5.0382 5.2380 5.2604 6.1422 6.3626 6.4632 6.5747 6.8182 6.8570 7.0047 7.1442 7.2832 7.4069 10.2114 10.2195 10.7072 10.7133 10.8388 10.8513 11.5043 11.5105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3061 ( 3072 PWs) bands (ev): -41.4493 -41.4493 -20.4310 -20.4279 -19.9357 -19.9320 -19.9130 -19.9127 -4.5283 -4.5277 -3.7674 -3.7630 2.5537 2.5643 3.4786 3.4838 4.0382 4.0390 4.7632 4.7767 5.1448 5.1901 5.3695 5.3831 6.1357 6.3604 6.3811 6.4785 6.9206 7.0087 7.1335 7.1811 7.3005 7.3993 10.0639 10.0731 10.6276 10.6389 10.8137 10.8341 11.7161 11.7225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1443 0.1531 ( 3029 PWs) bands (ev): -41.4569 -41.4569 -20.3993 -20.3985 -19.9103 -19.9093 -19.8663 -19.8662 -5.3518 -5.3513 -4.1410 -4.1384 3.0788 3.0818 4.0984 4.1162 4.4344 4.4438 4.9384 4.9542 5.7842 5.8200 5.8840 5.9050 6.4746 6.5088 6.5487 6.6044 7.3802 7.3829 7.9233 7.9354 8.1474 8.1829 9.9038 9.9060 10.2310 10.2330 10.5505 10.5517 11.2764 11.2828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.1531 ( 3048 PWs) bands (ev): -41.4541 -41.4541 -20.4105 -20.4093 -19.9197 -19.9179 -19.8842 -19.8837 -5.0718 -5.0709 -4.0112 -4.0074 3.0524 3.0610 3.7585 3.7699 4.4149 4.4317 4.7118 4.7309 5.4467 5.4627 5.8077 5.8265 6.2728 6.3230 6.5340 6.5876 6.9399 6.9959 7.8733 7.9283 7.9996 8.0180 9.6570 9.6600 10.6463 10.6485 10.7758 10.7839 11.2513 11.2579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4330 0.1531 ( 3053 PWs) bands (ev): -41.4513 -41.4513 -20.4227 -20.4218 -19.9354 -19.9342 -19.8928 -19.8925 -4.7657 -4.7648 -3.8664 -3.8633 2.5465 2.5545 3.8730 3.8756 4.3722 4.3835 4.4855 4.4885 5.1532 5.1613 5.7956 5.8184 6.2265 6.2920 6.5305 6.5758 6.8307 6.8916 7.5865 7.6394 7.6776 7.6906 9.4657 9.4697 10.8531 10.8558 11.0629 11.0704 11.5256 11.5282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.3608 0.1531 ( 3064 PWs) bands (ev): -41.4521 -41.4521 -20.4190 -20.4173 -19.9273 -19.9256 -19.8950 -19.8939 -4.8546 -4.8536 -3.9203 -3.9161 2.8509 2.8613 3.8375 3.8410 4.2151 4.2407 4.6047 4.6194 5.2696 5.2826 5.6741 5.6997 6.2048 6.3371 6.5143 6.5922 6.8264 6.8725 7.4461 7.5104 7.8093 7.8625 9.7667 9.7757 10.6361 10.6409 11.0479 11.0547 11.2057 11.2067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250-0.5052 0.1531 ( 3061 PWs) bands (ev): -41.4501 -41.4501 -20.4279 -20.4260 -19.9391 -19.9376 -19.9001 -19.8995 -4.6256 -4.6249 -3.8140 -3.8107 2.4633 2.4701 3.9167 3.9220 4.1322 4.1518 4.5768 4.5979 5.0437 5.0590 5.6199 5.6345 6.2097 6.3691 6.4985 6.5498 6.8222 6.8526 7.1512 7.2046 7.5123 7.6044 9.7203 9.7296 10.8614 10.8690 11.0415 11.0474 11.4702 11.4767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.8468 ev ! total energy = -262.87115239 Ry Harris-Foulkes estimate = -262.87115239 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.67346367 Ry hartree contribution = 71.55378663 Ry xc contribution = -72.48149173 Ry ewald contribution = -166.26998362 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file ScCuS2.save init_run : 5.56s CPU 26.62s WALL ( 1 calls) electrons : 105.32s CPU 109.75s WALL ( 1 calls) Called by init_run: wfcinit : 2.22s CPU 3.94s WALL ( 1 calls) potinit : 1.09s CPU 2.88s WALL ( 1 calls) Called by electrons: c_bands : 86.98s CPU 87.98s WALL ( 15 calls) sum_band : 13.34s CPU 14.10s WALL ( 15 calls) v_of_rho : 0.56s CPU 1.40s WALL ( 15 calls) v_h : 0.03s CPU 0.08s WALL ( 15 calls) v_xc : 0.51s CPU 0.92s WALL ( 15 calls) newd : 4.24s CPU 4.81s WALL ( 15 calls) mix_rho : 0.50s CPU 1.66s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.28s WALL ( 1085 calls) cegterg : 83.14s CPU 83.68s WALL ( 525 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.72s WALL ( 525 calls) addusdens : 1.64s CPU 1.69s WALL ( 15 calls) Called by *egterg: h_psi : 47.05s CPU 48.76s WALL ( 2297 calls) s_psi : 5.70s CPU 5.94s WALL ( 2297 calls) g_psi : 0.06s CPU 0.16s WALL ( 1737 calls) cdiaghg : 19.44s CPU 19.93s WALL ( 2227 calls) cegterg:over : 5.55s CPU 4.93s WALL ( 1737 calls) cegterg:upda : 0.47s CPU 1.02s WALL ( 1737 calls) cegterg:last : 0.20s CPU 0.40s WALL ( 525 calls) Called by h_psi: h_psi:vloc : 36.51s CPU 37.47s WALL ( 2297 calls) h_psi:vnl : 10.50s CPU 11.20s WALL ( 2297 calls) add_vuspsi : 3.47s CPU 4.30s WALL ( 2297 calls) General routines calbec : 9.45s CPU 9.02s WALL ( 2822 calls) fft : 1.09s CPU 2.58s WALL ( 459 calls) ffts : 0.12s CPU 0.19s WALL ( 120 calls) fftw : 40.65s CPU 41.69s WALL ( 284840 calls) interpolate : 0.38s CPU 0.61s WALL ( 120 calls) Parallel routines fft_scatter : 26.02s CPU 26.61s WALL ( 285419 calls) PWSCF : 1m59.11s CPU 3m 7.43s WALL This run was terminated on: 0:10:15 8Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=