Program PWSCF v.5.1.1 starts on 18Oct2015 at 4: 3:56 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 26 20 5 1267 807 121 Max 28 21 6 1281 829 132 Sum 1303 967 283 61241 39451 6063 bravais-lattice index = 14 lattice parameter (alat) = 8.5850 a.u. unit-cell volume = 877.3763 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 258.0000 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)= 8.585025 celldm(2)= 1.000000 celldm(3)= 1.601145 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 1.601145 ) 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 0.624553 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Y read from file: /home/autes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Sn 14.00 118.71000 Sn( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 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 ) ( -0.8005723 ) 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 ) ( -0.8005723 ) 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 ) ( -0.8005723 ) 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 ) ( -0.8005723 ) 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 ) ( -0.8005723 ) 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 ) ( -0.8005723 ) 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 C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2081844), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2081844), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2081844), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2081844), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2081844), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2081844), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2081844), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 61241 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 39451 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 216, 86) NL pseudopotentials 0.34 Mb ( 108, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1268) G-vector shells 0.00 Mb ( 580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 216, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.98921, renormalised to 72.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 57.9 secs per-process dynamical memory: 47.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.89E-04, avg # of iterations = 3.5 total cpu time spent up to now is 77.5 secs total energy = -738.56040804 Ry Harris-Foulkes estimate = -738.63007353 Ry estimated scf accuracy < 0.18141032 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 2.1 total cpu time spent up to now is 85.4 secs total energy = -738.58325056 Ry Harris-Foulkes estimate = -738.61417606 Ry estimated scf accuracy < 0.11263364 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 2.0 total cpu time spent up to now is 93.0 secs total energy = -738.59184712 Ry Harris-Foulkes estimate = -738.59645953 Ry estimated scf accuracy < 0.01478151 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 3.9 total cpu time spent up to now is 102.9 secs total energy = -738.59376474 Ry Harris-Foulkes estimate = -738.59476104 Ry estimated scf accuracy < 0.00318466 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.42E-06, avg # of iterations = 3.2 total cpu time spent up to now is 111.1 secs total energy = -738.59425034 Ry Harris-Foulkes estimate = -738.59423696 Ry estimated scf accuracy < 0.00052722 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.32E-07, avg # of iterations = 2.9 total cpu time spent up to now is 119.3 secs total energy = -738.59430054 Ry Harris-Foulkes estimate = -738.59431615 Ry estimated scf accuracy < 0.00009310 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 2.6 total cpu time spent up to now is 126.8 secs total energy = -738.59429632 Ry Harris-Foulkes estimate = -738.59430943 Ry estimated scf accuracy < 0.00004372 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.07E-08, avg # of iterations = 3.0 total cpu time spent up to now is 137.6 secs total energy = -738.59430314 Ry Harris-Foulkes estimate = -738.59430463 Ry estimated scf accuracy < 0.00000317 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.41E-09, avg # of iterations = 3.2 total cpu time spent up to now is 146.4 secs total energy = -738.59430406 Ry Harris-Foulkes estimate = -738.59430404 Ry estimated scf accuracy < 0.00000025 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 2.2 total cpu time spent up to now is 154.4 secs total energy = -738.59430397 Ry Harris-Foulkes estimate = -738.59430410 Ry estimated scf accuracy < 0.00000034 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.52E-10, avg # of iterations = 2.9 total cpu time spent up to now is 162.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4939 PWs) bands (ev): -30.8777 -30.8777 -30.8586 -30.8586 -11.9236 -11.9236 -11.8556 -11.8556 -10.5699 -10.5699 -10.4974 -10.4974 -10.4463 -10.4463 -10.3629 -10.3629 -9.6551 -9.6551 -9.6443 -9.6443 -9.6237 -9.6237 -9.5952 -9.5952 -8.6266 -8.6266 -8.6240 -8.6240 -8.6170 -8.6170 -8.6052 -8.6052 -8.5925 -8.5925 -8.5916 -8.5916 2.5239 2.5239 4.3008 4.3008 7.2566 7.2566 8.0843 8.0843 8.1916 8.1916 8.3375 8.3375 8.4262 8.4262 8.5569 8.5569 8.7503 8.7503 8.7691 8.7691 8.7943 8.7943 8.9771 8.9771 9.1827 9.1827 10.6467 10.6467 10.7263 10.7263 11.7337 11.7337 12.5092 12.5092 12.5109 12.5109 13.0740 13.0740 13.3177 13.3177 13.3453 13.3453 13.3977 13.3977 13.5221 13.5221 13.8581 13.8581 14.9511 14.9511 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2082 ( 4950 PWs) bands (ev): -30.8729 -30.8729 -30.8634 -30.8634 -11.9043 -11.9043 -11.8703 -11.8703 -10.5230 -10.5230 -10.4850 -10.4850 -10.4595 -10.4595 -10.4197 -10.4197 -9.6465 -9.6465 -9.6317 -9.6317 -9.6309 -9.6309 -9.6072 -9.6072 -8.6213 -8.6213 -8.6180 -8.6180 -8.6172 -8.6172 -8.6033 -8.6033 -8.6010 -8.6010 -8.5959 -8.5959 2.8419 2.8419 3.6654 3.6654 7.9394 7.9394 8.1518 8.1518 8.2654 8.2654 8.2782 8.2782 8.3863 8.3863 8.4523 8.4523 8.7559 8.7559 8.7796 8.7796 8.7933 8.7933 8.9031 8.9031 9.6141 9.6141 10.9777 10.9777 11.0757 11.0757 11.1267 11.1267 11.8857 11.8857 12.0204 12.0204 12.8199 12.8199 12.8356 12.8356 13.0981 13.0981 13.4792 13.4792 13.6760 13.6760 13.7319 13.7319 15.3111 15.3113 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 0.0982 0.0982 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 4943 PWs) bands (ev): -30.8772 -30.8772 -30.8582 -30.8582 -11.9269 -11.9255 -11.8609 -11.8590 -10.5728 -10.5699 -10.4992 -10.4989 -10.4563 -10.4559 -10.3715 -10.3635 -9.6509 -9.6484 -9.6446 -9.6375 -9.6236 -9.6236 -9.6045 -9.6036 -8.6240 -8.6238 -8.6215 -8.6190 -8.6169 -8.6126 -8.6070 -8.6007 -8.5988 -8.5975 -8.5940 -8.5927 2.8075 2.8077 4.3421 4.3423 7.4805 7.5121 8.0956 8.1075 8.1991 8.2267 8.2844 8.3050 8.4351 8.4571 8.5642 8.5729 8.7366 8.7614 8.7823 8.7884 8.8014 8.8246 8.9918 9.0005 9.1369 9.2014 9.8572 9.8984 10.6826 10.6844 11.0574 11.0729 11.4635 11.4665 11.5760 11.5791 12.3397 12.3735 13.4198 13.4394 13.5791 13.5836 14.0941 14.2232 14.4687 14.4699 14.7046 14.7299 15.0050 15.0514 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 0.0000 0.0000 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 0.1925 0.2082 ( 4954 PWs) bands (ev): -30.8724 -30.8724 -30.8629 -30.8629 -11.9081 -11.9066 -11.8752 -11.8734 -10.5273 -10.5232 -10.4888 -10.4884 -10.4670 -10.4668 -10.4261 -10.4200 -9.6477 -9.6437 -9.6394 -9.6355 -9.6238 -9.6232 -9.6107 -9.6101 -8.6219 -8.6204 -8.6194 -8.6167 -8.6144 -8.6131 -8.6064 -8.6050 -8.6015 -8.5991 -8.5958 -8.5945 3.0988 3.0992 3.8275 3.8279 7.7783 7.7912 8.1295 8.1367 8.2481 8.2617 8.3520 8.3627 8.3946 8.4135 8.5046 8.5108 8.7450 8.7808 8.7897 8.8095 8.8374 8.8420 8.9341 8.9371 9.6073 9.6078 10.1824 10.2173 10.4920 10.4925 10.9137 10.9160 11.2913 11.3272 11.4085 11.4156 12.5563 12.5758 13.0187 13.0263 13.2634 13.2647 13.7822 13.7832 14.3755 14.3807 14.5875 14.5910 14.8104 14.8195 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 0.0000 0.0000 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 ( 4922 PWs) bands (ev): -30.8762 -30.8762 -30.8573 -30.8573 -11.9321 -11.9308 -11.8697 -11.8678 -10.5763 -10.5733 -10.5028 -10.5019 -10.4762 -10.4756 -10.3789 -10.3723 -9.6490 -9.6488 -9.6342 -9.6327 -9.6320 -9.6212 -9.6118 -9.6077 -8.6215 -8.6214 -8.6184 -8.6152 -8.6114 -8.6110 -8.6071 -8.6049 -8.6014 -8.5971 -8.5943 -8.5930 3.5560 3.5569 4.4246 4.4249 7.4034 7.4442 8.0328 8.0569 8.2004 8.2427 8.3587 8.4277 8.4948 8.5605 8.6161 8.6285 8.6704 8.7630 8.8129 8.8328 8.8459 8.8562 8.9355 8.9580 9.1436 9.1568 9.3144 9.3533 9.7254 9.7410 10.4654 10.4762 10.7045 10.7165 10.8985 10.9133 11.8550 11.8597 13.4585 13.5016 13.9797 14.0586 14.1359 14.1430 14.6154 14.6497 14.6536 14.6691 14.9966 15.0065 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 0.5100 0.4246 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 0.2082 ( 4924 PWs) bands (ev): -30.8715 -30.8715 -30.8620 -30.8620 -11.9143 -11.9128 -11.8831 -11.8814 -10.5320 -10.5276 -10.4966 -10.4952 -10.4822 -10.4821 -10.4319 -10.4270 -9.6457 -9.6434 -9.6378 -9.6310 -9.6255 -9.6250 -9.6145 -9.6128 -8.6208 -8.6189 -8.6184 -8.6151 -8.6126 -8.6117 -8.6082 -8.6075 -8.5984 -8.5963 -8.5951 -8.5940 3.7592 3.7603 4.1950 4.1960 7.3880 7.4050 7.6577 7.6662 8.3926 8.4171 8.4488 8.4648 8.5132 8.5439 8.5610 8.5757 8.7470 8.8048 8.8119 8.8295 8.8840 8.9176 8.9679 8.9927 9.0477 9.0850 9.3061 9.3204 10.2127 10.2416 10.5428 10.5534 10.6761 10.6796 11.2186 11.2275 12.1307 12.1352 12.6901 12.7120 13.9340 13.9392 14.1546 14.1579 14.2877 14.2938 14.9185 14.9207 15.2720 15.3002 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 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 4914 PWs) bands (ev): -30.8757 -30.8757 -30.8569 -30.8569 -11.9341 -11.9341 -11.8731 -11.8731 -10.5767 -10.5767 -10.5043 -10.5043 -10.4854 -10.4854 -10.3792 -10.3792 -9.6510 -9.6510 -9.6418 -9.6418 -9.6198 -9.6198 -9.6063 -9.6063 -8.6221 -8.6221 -8.6201 -8.6201 -8.6097 -8.6097 -8.6027 -8.6027 -8.5998 -8.5998 -8.5910 -8.5910 4.2685 4.2685 4.3260 4.3260 6.7376 6.7376 8.0554 8.0554 8.4829 8.4829 8.4986 8.4986 8.5950 8.5950 8.6721 8.6721 8.6952 8.6952 8.7825 8.7825 8.8586 8.8586 8.9190 8.9190 9.0405 9.0405 9.0634 9.0634 9.8807 9.8807 10.0862 10.0862 10.4006 10.4006 10.7244 10.7244 11.6778 11.6778 13.3259 13.3259 14.1294 14.1294 14.2639 14.2639 14.6985 14.6985 15.0036 15.0037 15.1627 15.1628 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 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 = 0.0000-0.5774 0.2082 ( 4896 PWs) bands (ev): -30.8710 -30.8710 -30.8616 -30.8616 -11.9167 -11.9167 -11.8862 -11.8862 -10.5321 -10.5321 -10.4998 -10.4998 -10.4897 -10.4897 -10.4326 -10.4326 -9.6426 -9.6426 -9.6331 -9.6331 -9.6270 -9.6270 -9.6153 -9.6153 -8.6184 -8.6184 -8.6177 -8.6177 -8.6123 -8.6123 -8.6071 -8.6071 -8.5971 -8.5971 -8.5929 -8.5929 4.3165 4.3165 4.3423 4.3423 6.8733 6.8733 7.4356 7.4356 8.4555 8.4555 8.4828 8.4828 8.6088 8.6088 8.6200 8.6200 8.7210 8.7210 8.7675 8.7675 8.8897 8.8897 8.9421 8.9421 9.0098 9.0098 9.0295 9.0295 10.2105 10.2105 10.4414 10.4414 10.5822 10.5822 11.0052 11.0052 12.0703 12.0703 12.8314 12.8314 14.1296 14.1296 14.3491 14.3491 14.4033 14.4033 14.6487 14.6487 14.9858 14.9858 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 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 4905 PWs) bands (ev): -30.8764 -30.8764 -30.8575 -30.8575 -11.9309 -11.9293 -11.8676 -11.8654 -10.5755 -10.5722 -10.5019 -10.5010 -10.4710 -10.4705 -10.3783 -10.3699 -9.6481 -9.6448 -9.6362 -9.6318 -9.6267 -9.6256 -9.6140 -9.6100 -8.6235 -8.6178 -8.6169 -8.6148 -8.6133 -8.6132 -8.6065 -8.6035 -8.6020 -8.5968 -8.5961 -8.5953 3.3269 3.3276 4.4123 4.4133 7.7133 7.7871 7.9797 7.9925 8.1136 8.1223 8.3164 8.3701 8.4918 8.5236 8.6132 8.6310 8.7201 8.7525 8.8042 8.8111 8.8265 8.8737 8.9823 8.9941 9.1444 9.2554 9.4072 9.4776 9.8301 9.8451 10.0588 10.0760 10.8884 10.9076 11.3257 11.3307 12.1527 12.1652 13.6637 13.6670 13.8745 13.8851 14.1635 14.2349 14.4505 14.4935 14.5987 14.6058 14.8110 14.8123 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 0.0000 0.0000 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 = 0.1667 0.2887 0.2082 ( 4935 PWs) bands (ev): -30.8717 -30.8717 -30.8623 -30.8623 -11.9129 -11.9112 -11.8812 -11.8792 -10.5312 -10.5264 -10.4957 -10.4946 -10.4769 -10.4768 -10.4312 -10.4249 -9.6461 -9.6449 -9.6386 -9.6364 -9.6223 -9.6196 -9.6161 -9.6114 -8.6222 -8.6199 -8.6164 -8.6151 -8.6132 -8.6125 -8.6079 -8.6060 -8.5994 -8.5965 -8.5955 -8.5954 3.5610 3.5619 4.0968 4.0980 7.5955 7.6132 7.8351 7.8431 8.3274 8.3335 8.4243 8.4291 8.4875 8.4970 8.5809 8.5884 8.7488 8.7886 8.8091 8.8377 8.8883 8.8896 8.9765 8.9804 9.2412 9.2504 9.5482 9.5535 10.0260 10.0572 10.2922 10.3085 10.8035 10.8189 11.2789 11.3094 12.5200 12.5426 13.1479 13.1515 13.2224 13.2296 13.8161 13.8229 14.6832 14.6885 15.0599 15.0636 15.3414 15.3522 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 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 4925 PWs) bands (ev): -30.8757 -30.8757 -30.8569 -30.8569 -11.9346 -11.9338 -11.8734 -11.8724 -10.5775 -10.5758 -10.5044 -10.5037 -10.4848 -10.4844 -10.3831 -10.3787 -9.6481 -9.6441 -9.6394 -9.6363 -9.6264 -9.6210 -9.6119 -9.6103 -8.6225 -8.6201 -8.6182 -8.6151 -8.6100 -8.6090 -8.6065 -8.6037 -8.6006 -8.5981 -8.5944 -8.5927 4.1055 4.1069 4.4632 4.4640 7.1583 7.1709 7.8455 7.8629 8.2856 8.3516 8.3960 8.4487 8.5680 8.5800 8.6508 8.6731 8.7236 8.7533 8.7658 8.8241 8.8518 8.9104 8.9172 8.9302 8.9870 9.0536 9.0997 9.1344 9.3913 9.5026 9.9141 9.9487 10.4584 10.4743 10.6845 10.7360 12.4554 12.4826 13.5047 13.5423 13.9758 14.0053 14.2048 14.2180 14.5154 14.5218 14.8918 14.8940 14.9488 14.9594 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 0.0000 0.0000 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 = 0.1667 0.4811 0.2082 ( 4920 PWs) bands (ev): -30.8710 -30.8710 -30.8616 -30.8616 -11.9172 -11.9164 -11.8866 -11.8856 -10.5338 -10.5313 -10.5048 -10.5044 -10.4838 -10.4834 -10.4349 -10.4316 -9.6461 -9.6434 -9.6382 -9.6358 -9.6255 -9.6231 -9.6134 -9.6109 -8.6207 -8.6184 -8.6164 -8.6148 -8.6126 -8.6106 -8.6092 -8.6063 -8.5988 -8.5971 -8.5939 -8.5926 4.2134 4.2149 4.3966 4.3975 7.1992 7.2074 7.4986 7.5024 8.3883 8.4036 8.4394 8.4821 8.5393 8.5663 8.6195 8.6484 8.6705 8.6960 8.7955 8.8283 8.8579 8.8960 8.9256 8.9607 8.9900 9.0145 9.0391 9.0516 9.6875 9.7316 10.0389 10.0431 10.6280 10.6780 11.0050 11.0206 12.5267 12.5551 12.8787 12.8979 13.8916 13.9060 14.3713 14.3796 14.5363 14.5588 14.7484 14.7665 15.0383 15.0487 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 0.0000 0.0000 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 ( 4938 PWs) bands (ev): -30.8754 -30.8754 -30.8567 -30.8567 -11.9356 -11.9356 -11.8749 -11.8749 -10.5776 -10.5776 -10.5060 -10.5039 -10.4881 -10.4878 -10.3847 -10.3847 -9.6439 -9.6439 -9.6352 -9.6352 -9.6266 -9.6205 -9.6158 -9.6158 -8.6211 -8.6211 -8.6169 -8.6105 -8.6105 -8.6083 -8.6060 -8.6060 -8.6020 -8.5974 -8.5941 -8.5941 4.4591 4.4591 4.4804 4.4826 7.4632 7.5049 7.5724 7.5724 7.8571 7.8571 8.4446 8.4446 8.5325 8.5597 8.5597 8.5991 8.6462 8.6462 8.7997 8.8334 8.8334 8.9108 8.9108 8.9400 8.9400 8.9725 9.0641 9.1052 9.1052 9.1339 10.3494 10.3557 10.3557 10.4019 10.5166 10.5166 13.1095 13.1095 13.6608 13.7938 13.7956 13.7956 14.0644 14.1176 14.1176 14.1309 14.1309 14.1556 15.6552 15.6553 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 0.0000 0.0000 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 0.2082 ( 4926 PWs) bands (ev): -30.8707 -30.8707 -30.8614 -30.8614 -11.9185 -11.9185 -11.8879 -11.8879 -10.5342 -10.5342 -10.5112 -10.5104 -10.4818 -10.4814 -10.4356 -10.4356 -9.6462 -9.6462 -9.6393 -9.6393 -9.6256 -9.6226 -9.6089 -9.6089 -8.6194 -8.6194 -8.6147 -8.6116 -8.6116 -8.6104 -8.6094 -8.6094 -8.6009 -8.5986 -8.5916 -8.5916 4.4775 4.4775 4.4982 4.4994 7.3808 7.3994 7.4524 7.4524 8.1419 8.1419 8.4158 8.4158 8.4835 8.5043 8.5065 8.5065 8.6384 8.6384 8.8140 8.8140 8.8751 8.9166 8.9166 8.9310 8.9990 8.9990 9.1039 9.1215 9.1890 9.1890 9.8629 9.8629 10.7494 10.7812 10.7867 10.7867 12.9373 12.9631 12.9631 12.9716 13.5223 13.5223 14.2612 14.2612 14.7339 14.7407 14.7969 14.7969 15.5973 15.6015 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 0.0000 0.0000 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 11.8556 ev ! total energy = -738.59430403 Ry Harris-Foulkes estimate = -738.59430403 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -219.57136637 Ry hartree contribution = 171.82174103 Ry xc contribution = -221.36503504 Ry ewald contribution = -469.47955535 Ry smearing contrib. (-TS) = -0.00008829 Ry convergence has been achieved in 11 iterations Writing output data file YCuSn.save init_run : 10.82s CPU 22.78s WALL ( 1 calls) electrons : 101.40s CPU 105.33s WALL ( 1 calls) Called by init_run: wfcinit : 5.46s CPU 6.31s WALL ( 1 calls) potinit : 0.81s CPU 2.93s WALL ( 1 calls) Called by electrons: c_bands : 84.64s CPU 85.36s WALL ( 12 calls) sum_band : 11.94s CPU 12.77s WALL ( 12 calls) v_of_rho : 0.52s CPU 1.30s WALL ( 12 calls) v_h : 0.01s CPU 0.04s WALL ( 12 calls) v_xc : 0.50s CPU 0.86s WALL ( 12 calls) newd : 4.50s CPU 5.03s WALL ( 12 calls) mix_rho : 0.46s CPU 1.42s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.17s WALL ( 350 calls) cegterg : 81.53s CPU 81.99s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.71s WALL ( 168 calls) addusdens : 1.42s CPU 1.47s WALL ( 12 calls) Called by *egterg: h_psi : 42.04s CPU 42.72s WALL ( 651 calls) s_psi : 5.88s CPU 5.94s WALL ( 651 calls) g_psi : 0.06s CPU 0.06s WALL ( 469 calls) cdiaghg : 22.85s CPU 22.89s WALL ( 623 calls) cegterg:over : 6.51s CPU 6.39s WALL ( 469 calls) cegterg:upda : 1.27s CPU 1.58s WALL ( 469 calls) cegterg:last : 0.76s CPU 0.79s WALL ( 168 calls) Called by h_psi: h_psi:vloc : 30.67s CPU 30.96s WALL ( 651 calls) h_psi:vnl : 11.32s CPU 11.67s WALL ( 651 calls) add_vuspsi : 4.23s CPU 4.39s WALL ( 651 calls) General routines calbec : 9.58s CPU 9.66s WALL ( 819 calls) fft : 1.06s CPU 2.88s WALL ( 366 calls) ffts : 0.12s CPU 0.15s WALL ( 96 calls) fftw : 34.84s CPU 34.89s WALL ( 171064 calls) interpolate : 0.22s CPU 0.60s WALL ( 96 calls) Parallel routines fft_scatter : 23.92s CPU 23.25s WALL ( 171526 calls) PWSCF : 2m 1.44s CPU 2m54.15s WALL This run was terminated on: 4: 6:45 18Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=