Program PWSCF v.5.1.1 starts on 12Oct2015 at 18:47:39 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 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 18 15 4 1436 1079 164 Max 19 16 5 1450 1108 181 Sum 877 745 211 69381 52391 8139 bravais-lattice index = 14 lattice parameter (alat) = 6.2939 a.u. unit-cell volume = 706.1155 (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 = 67.0000 Ry charge density cutoff = 324.0000 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)= 6.293921 celldm(2)= 1.000000 celldm(3)= 3.270252 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 3.270252 ) 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 0.305787 ) 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 Na read from file: /home/autes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 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 ) ( -1.6351258 ) 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 ) ( -1.6351258 ) 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 ) ( -1.6351258 ) 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 ) ( -1.6351258 ) 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 ) ( -1.6351258 ) 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 ) ( -1.6351258 ) 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1019290), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1019290), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1019290), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1019290), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1019290), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1019290), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1019290), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1019290), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1019290), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1019290), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 69381 G-vectors FFT dimensions: ( 40, 40, 120) Smooth grid: 52391 G-vectors FFT dimensions: ( 36, 36, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 294, 68) NL pseudopotentials 0.28 Mb ( 147, 124) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1445) G-vector shells 0.00 Mb ( 623) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 294, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.26 Mb ( 124, 2, 68) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.98521, renormalised to 56.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 44.5 secs per-process dynamical memory: 40.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 55.3 secs total energy = -561.03821490 Ry Harris-Foulkes estimate = -561.84226425 Ry estimated scf accuracy < 1.82594042 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 2.4 total cpu time spent up to now is 68.0 secs total energy = -561.42948076 Ry Harris-Foulkes estimate = -561.47974045 Ry estimated scf accuracy < 0.16373588 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.92E-04, avg # of iterations = 3.2 total cpu time spent up to now is 76.4 secs total energy = -561.44692887 Ry Harris-Foulkes estimate = -561.45231836 Ry estimated scf accuracy < 0.02228086 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.98E-05, avg # of iterations = 2.5 total cpu time spent up to now is 84.0 secs total energy = -561.44857192 Ry Harris-Foulkes estimate = -561.44898448 Ry estimated scf accuracy < 0.00167874 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 4.0 total cpu time spent up to now is 93.4 secs total energy = -561.44878002 Ry Harris-Foulkes estimate = -561.44878316 Ry estimated scf accuracy < 0.00027506 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-07, avg # of iterations = 2.0 total cpu time spent up to now is 102.1 secs total energy = -561.44881004 Ry Harris-Foulkes estimate = -561.44880716 Ry estimated scf accuracy < 0.00001568 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.80E-08, avg # of iterations = 2.2 total cpu time spent up to now is 114.8 secs total energy = -561.44881289 Ry Harris-Foulkes estimate = -561.44881454 Ry estimated scf accuracy < 0.00000590 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 122.7 secs total energy = -561.44881389 Ry Harris-Foulkes estimate = -561.44881390 Ry estimated scf accuracy < 0.00000046 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.24E-10, avg # of iterations = 2.1 total cpu time spent up to now is 133.3 secs total energy = -561.44881398 Ry Harris-Foulkes estimate = -561.44881398 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.07E-11, avg # of iterations = 2.6 total cpu time spent up to now is 142.0 secs total energy = -561.44881399 Ry Harris-Foulkes estimate = -561.44881399 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.92E-11, avg # of iterations = 2.0 total cpu time spent up to now is 151.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6551 PWs) bands (ev): -43.5864 -43.5864 -43.5864 -43.5864 -15.6253 -15.6253 -15.6242 -15.6242 -15.4574 -15.4574 -15.4561 -15.4561 -15.4253 -15.4253 -15.4251 -15.4251 -13.4827 -13.4827 -13.4825 -13.4825 -13.3921 -13.3921 -13.3913 -13.3913 -12.4913 -12.4913 -12.4912 -12.4912 -12.3797 -12.3797 -12.3789 -12.3789 -12.3447 -12.3447 -12.3444 -12.3444 -6.9962 -6.9962 -6.9548 -6.9548 1.1075 1.1075 1.5980 1.5980 5.6710 5.6710 6.8469 6.8469 6.8515 6.8515 6.8883 6.8883 6.8947 6.8947 7.3709 7.3709 8.7147 8.7147 10.1765 10.1765 12.9149 12.9149 13.4609 13.4609 15.5479 15.5480 15.5841 15.5843 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 0.1019 ( 6546 PWs) bands (ev): -43.5864 -43.5864 -43.5864 -43.5864 -15.6251 -15.6251 -15.6244 -15.6244 -15.4571 -15.4571 -15.4563 -15.4563 -15.4253 -15.4253 -15.4252 -15.4252 -13.4827 -13.4827 -13.4825 -13.4825 -13.3919 -13.3919 -13.3914 -13.3914 -12.4914 -12.4914 -12.4912 -12.4912 -12.3795 -12.3795 -12.3790 -12.3790 -12.3447 -12.3447 -12.3443 -12.3443 -6.9859 -6.9859 -6.9653 -6.9653 1.2164 1.2164 1.4595 1.4595 6.0069 6.0069 6.7787 6.7787 6.8489 6.8489 6.8618 6.8618 6.8899 6.8899 6.8931 6.8931 9.2381 9.2381 9.9013 9.9013 13.0600 13.0600 13.3299 13.3299 15.5553 15.5554 15.5730 15.5730 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 0.1443-0.0000 ( 6514 PWs) bands (ev): -43.5855 -43.5855 -43.5855 -43.5855 -15.6301 -15.6291 -15.6265 -15.6255 -15.4622 -15.4611 -15.4578 -15.4567 -15.4334 -15.4332 -15.4328 -15.4326 -13.4806 -13.4804 -13.4801 -13.4799 -13.3995 -13.3994 -13.3809 -13.3803 -12.4923 -12.4922 -12.4822 -12.4821 -12.3855 -12.3854 -12.3676 -12.3671 -12.3520 -12.3518 -12.3490 -12.3488 -6.7969 -6.7924 -6.7587 -6.7543 1.2900 1.3016 1.7205 1.7306 5.6748 5.6753 5.7040 5.7618 6.1318 6.2145 6.6731 6.6789 6.6821 6.6864 7.5384 7.5452 9.5284 9.5687 10.9439 10.9813 12.8979 12.9623 13.7996 13.8537 14.2751 14.3087 14.4046 14.4860 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 0.1443 0.1019 ( 6532 PWs) bands (ev): -43.5855 -43.5855 -43.5855 -43.5855 -15.6299 -15.6294 -15.6263 -15.6258 -15.4620 -15.4614 -15.4576 -15.4570 -15.4334 -15.4333 -15.4328 -15.4327 -13.4806 -13.4804 -13.4801 -13.4800 -13.3996 -13.3995 -13.3808 -13.3805 -12.4924 -12.4923 -12.4823 -12.4821 -12.3855 -12.3854 -12.3676 -12.3673 -12.3520 -12.3519 -12.3490 -12.3490 -6.7874 -6.7829 -6.7683 -6.7639 1.3873 1.3986 1.6012 1.6118 5.6885 5.7004 5.7185 5.7533 6.4167 6.4674 6.6755 6.6773 6.6820 6.6873 7.0972 7.1126 9.9502 9.9929 10.6170 10.6596 13.1483 13.1872 13.5881 13.6022 14.3289 14.3673 14.3882 14.4530 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 0.2887-0.0000 ( 6530 PWs) bands (ev): -43.5833 -43.5833 -43.5832 -43.5832 -15.6406 -15.6402 -15.6353 -15.6351 -15.4740 -15.4735 -15.4665 -15.4662 -15.4467 -15.4465 -15.4448 -15.4446 -13.4814 -13.4810 -13.4782 -13.4778 -13.3998 -13.3991 -13.3769 -13.3763 -12.4957 -12.4956 -12.4720 -12.4717 -12.3870 -12.3859 -12.3763 -12.3756 -12.3403 -12.3397 -12.3389 -12.3386 -6.2483 -6.2368 -6.2191 -6.2077 1.6607 1.6735 1.8581 1.8687 4.2375 4.3339 4.5916 4.6955 6.2334 6.2442 6.2460 6.2563 6.4801 6.4820 7.6328 7.6586 10.4626 10.5014 11.5647 11.6630 11.8228 11.8485 12.3193 12.4440 13.8325 13.8467 14.6507 14.6653 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2887 0.1019 ( 6534 PWs) bands (ev): -43.5833 -43.5833 -43.5832 -43.5832 -15.6405 -15.6403 -15.6353 -15.6351 -15.4739 -15.4736 -15.4665 -15.4663 -15.4467 -15.4465 -15.4448 -15.4446 -13.4813 -13.4810 -13.4781 -13.4779 -13.3996 -13.3994 -13.3768 -13.3765 -12.4957 -12.4956 -12.4719 -12.4717 -12.3868 -12.3863 -12.3761 -12.3758 -12.3402 -12.3399 -12.3388 -12.3386 -6.2411 -6.2296 -6.2264 -6.2150 1.7095 1.7218 1.8082 1.8194 4.3022 4.3995 4.4723 4.5727 6.2385 6.2437 6.2489 6.2540 6.7756 6.7767 7.3385 7.3531 10.7042 10.7543 11.2013 11.2643 12.0595 12.0858 12.2480 12.3266 14.0450 14.0564 14.4425 14.4545 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 0.4330-0.0000 ( 6544 PWs) bands (ev): -43.5810 -43.5810 -43.5810 -43.5810 -15.6535 -15.6528 -15.6498 -15.6492 -15.4877 -15.4866 -15.4832 -15.4822 -15.4507 -15.4501 -15.4501 -15.4495 -13.4876 -13.4871 -13.4831 -13.4827 -13.3953 -13.3940 -13.3827 -13.3812 -12.4992 -12.4988 -12.4808 -12.4803 -12.3846 -12.3833 -12.3790 -12.3779 -12.3144 -12.3139 -12.3118 -12.3114 -5.5542 -5.5404 -5.5371 -5.5234 1.3368 1.3514 1.3672 1.3806 4.0091 4.1089 4.4334 4.5300 5.8420 5.8502 5.8526 5.8604 6.9941 7.0141 7.3477 7.4120 9.6583 9.7324 10.0904 10.1209 12.1600 12.1609 12.3661 12.4302 13.7357 13.7522 14.4691 14.5937 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 0.4330 0.1019 ( 6543 PWs) bands (ev): -43.5810 -43.5810 -43.5810 -43.5810 -15.6533 -15.6530 -15.6497 -15.6494 -15.4874 -15.4869 -15.4829 -15.4824 -15.4506 -15.4503 -15.4499 -15.4497 -13.4875 -13.4872 -13.4830 -13.4828 -13.3950 -13.3943 -13.3823 -13.3815 -12.4991 -12.4989 -12.4807 -12.4804 -12.3843 -12.3836 -12.3787 -12.3781 -12.3143 -12.3140 -12.3117 -12.3116 -5.5499 -5.5413 -5.5361 -5.5277 1.3438 1.3582 1.3590 1.3728 4.1057 4.2048 4.3164 4.4139 5.8441 5.8481 5.8545 5.8584 7.0913 7.1233 7.2687 7.3224 9.7663 9.8281 10.0010 10.0429 12.1436 12.1593 12.2686 12.3070 14.0008 14.0251 14.3634 14.4448 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 = 0.0000-0.5774 0.0000 ( 6530 PWs) bands (ev): -43.5801 -43.5801 -43.5801 -43.5801 -15.6583 -15.6583 -15.6575 -15.6575 -15.4916 -15.4916 -15.4904 -15.4904 -15.4512 -15.4512 -15.4503 -15.4503 -13.4893 -13.4893 -13.4889 -13.4889 -13.3897 -13.3897 -13.3880 -13.3880 -12.4949 -12.4949 -12.4945 -12.4945 -12.3783 -12.3783 -12.3773 -12.3773 -12.3001 -12.3001 -12.2996 -12.2996 -5.1867 -5.1867 -5.1781 -5.1781 0.8875 0.8875 0.9280 0.9280 4.6335 4.6335 4.6795 4.6795 5.6920 5.6920 5.7003 5.7003 6.9165 6.9165 7.0962 7.0962 9.0971 9.0971 9.6866 9.6866 12.4685 12.4685 12.6364 12.6364 13.2182 13.2182 14.4773 14.4773 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 = 0.0000-0.5774 0.1019 ( 6562 PWs) bands (ev): -43.5801 -43.5801 -43.5801 -43.5801 -15.6582 -15.6582 -15.6578 -15.6578 -15.4914 -15.4914 -15.4908 -15.4908 -15.4511 -15.4511 -15.4506 -15.4506 -13.4893 -13.4893 -13.4891 -13.4891 -13.3894 -13.3894 -13.3886 -13.3886 -12.4949 -12.4949 -12.4946 -12.4946 -12.3781 -12.3781 -12.3776 -12.3776 -12.3000 -12.3000 -12.2998 -12.2998 -5.1845 -5.1845 -5.1802 -5.1802 0.8972 0.8972 0.9174 0.9174 4.6520 4.6520 4.6755 4.6755 5.6941 5.6941 5.6982 5.6982 6.9260 6.9260 7.0162 7.0162 9.2873 9.2873 9.5926 9.5926 12.3774 12.3774 12.5109 12.5109 13.6012 13.6012 14.1993 14.1993 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 = 0.1250 0.2165-0.0000 ( 6516 PWs) bands (ev): -43.5839 -43.5839 -43.5839 -43.5839 -15.6372 -15.6366 -15.6320 -15.6316 -15.4695 -15.4689 -15.4621 -15.4617 -15.4449 -15.4447 -15.4430 -15.4428 -13.4873 -13.4871 -13.4688 -13.4684 -13.4011 -13.4007 -13.3768 -13.3767 -12.5011 -12.5010 -12.4673 -12.4672 -12.3805 -12.3799 -12.3735 -12.3734 -12.3526 -12.3521 -12.3441 -12.3438 -6.4210 -6.4113 -6.3889 -6.3793 1.5836 1.5974 1.8693 1.8799 4.6670 4.7487 4.9535 5.0406 6.1075 6.1285 6.2096 6.2185 6.3565 6.3596 7.6332 7.6481 10.4481 10.4826 11.7609 11.7687 12.6695 12.8954 12.9428 12.9790 13.1064 13.1901 14.5151 14.5177 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 = 0.1250 0.2165 0.1019 ( 6535 PWs) bands (ev): -43.5839 -43.5839 -43.5839 -43.5839 -15.6371 -15.6368 -15.6319 -15.6317 -15.4694 -15.4691 -15.4621 -15.4619 -15.4449 -15.4448 -15.4430 -15.4429 -13.4873 -13.4872 -13.4687 -13.4686 -13.4010 -13.4009 -13.3769 -13.3768 -12.5011 -12.5011 -12.4673 -12.4673 -12.3804 -12.3801 -12.3735 -12.3735 -12.3526 -12.3523 -12.3442 -12.3439 -6.4130 -6.4034 -6.3970 -6.3874 1.6517 1.6648 1.7944 1.8059 4.7110 4.7867 4.8556 4.9333 6.1229 6.1276 6.2201 6.2213 6.6709 6.6736 7.2954 7.3011 10.7584 10.8003 11.3714 11.4064 12.7967 12.8583 12.9263 12.9289 13.4785 13.5335 14.0907 14.1483 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 = 0.1250 0.3608-0.0000 ( 6551 PWs) bands (ev): -43.5817 -43.5817 -43.5817 -43.5817 -15.6486 -15.6484 -15.6438 -15.6435 -15.4816 -15.4811 -15.4755 -15.4750 -15.4532 -15.4530 -15.4520 -15.4518 -13.4964 -13.4964 -13.4593 -13.4589 -13.4002 -13.3997 -13.3793 -13.3787 -12.5117 -12.5116 -12.4608 -12.4607 -12.3895 -12.3890 -12.3723 -12.3716 -12.3326 -12.3322 -12.3262 -12.3258 -5.7846 -5.7698 -5.7626 -5.7480 1.6698 1.6773 1.6916 1.7003 4.0181 4.1306 4.4516 4.5738 5.4128 5.4221 5.5090 5.5171 6.8715 6.8844 7.5803 7.6241 10.7912 10.8701 11.0696 11.1419 11.9012 11.9133 12.3270 12.3832 13.4896 13.5667 13.8569 13.9944 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 = 0.1250 0.3608 0.1019 ( 6548 PWs) bands (ev): -43.5817 -43.5817 -43.5817 -43.5817 -15.6485 -15.6484 -15.6437 -15.6436 -15.4815 -15.4812 -15.4754 -15.4751 -15.4532 -15.4531 -15.4519 -15.4518 -13.4964 -13.4964 -13.4592 -13.4590 -13.4001 -13.3998 -13.3792 -13.3789 -12.5116 -12.5116 -12.4608 -12.4607 -12.3893 -12.3891 -12.3721 -12.3717 -12.3325 -12.3323 -12.3261 -12.3259 -5.7792 -5.7689 -5.7637 -5.7534 1.6754 1.6831 1.6865 1.6947 4.1109 4.2238 4.3270 4.4444 5.4127 5.4179 5.5074 5.5116 7.0697 7.0873 7.4204 7.4536 10.8337 10.9126 10.9903 11.0670 12.0064 12.0248 12.2221 12.2620 13.5914 13.6565 13.7775 13.8629 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 = 0.1250 0.5052-0.0000 ( 6554 PWs) bands (ev): -43.5801 -43.5801 -43.5801 -43.5801 -15.6575 -15.6570 -15.6548 -15.6544 -15.4907 -15.4900 -15.4878 -15.4872 -15.4560 -15.4554 -15.4548 -15.4541 -13.5034 -13.5033 -13.4586 -13.4581 -13.3988 -13.3986 -13.3824 -13.3817 -12.5135 -12.5133 -12.4683 -12.4682 -12.3935 -12.3929 -12.3688 -12.3680 -12.3134 -12.3129 -12.3077 -12.3073 -5.2096 -5.2031 -5.1950 -5.1885 1.1121 1.1221 1.1549 1.1647 4.3379 4.4034 4.5154 4.5636 5.1622 5.2222 5.2762 5.3394 7.1317 7.1683 7.2056 7.2399 9.6329 9.6766 10.0796 10.1013 12.5274 12.5555 12.8616 12.9233 13.3103 13.3278 13.5969 13.6935 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 = 0.1250 0.5052 0.1019 ( 6537 PWs) bands (ev): -43.5801 -43.5801 -43.5801 -43.5801 -15.6573 -15.6571 -15.6547 -15.6545 -15.4905 -15.4901 -15.4877 -15.4873 -15.4558 -15.4555 -15.4546 -15.4542 -13.5033 -13.5032 -13.4584 -13.4582 -13.3987 -13.3986 -13.3821 -13.3818 -12.5134 -12.5133 -12.4682 -12.4682 -12.3933 -12.3930 -12.3686 -12.3681 -12.3132 -12.3130 -12.3075 -12.3074 -5.2074 -5.2037 -5.1944 -5.1908 1.1220 1.1315 1.1445 1.1539 4.3769 4.4222 4.4996 4.5363 5.1871 5.2378 5.2557 5.3079 7.1335 7.1701 7.1784 7.2146 9.7634 9.7993 9.9992 10.0251 12.5611 12.5767 12.7125 12.7522 13.3245 13.3668 13.4305 13.5013 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 = 0.2500 0.4330-0.0000 ( 6548 PWs) bands (ev): -43.5801 -43.5801 -43.5801 -43.5801 -15.6558 -15.6557 -15.6521 -15.6519 -15.4882 -15.4879 -15.4841 -15.4839 -15.4604 -15.4602 -15.4599 -15.4596 -13.5051 -13.5046 -13.4378 -13.4375 -13.4055 -13.4051 -13.3804 -13.3803 -12.5189 -12.5187 -12.4576 -12.4574 -12.3923 -12.3919 -12.3715 -12.3713 -12.3229 -12.3226 -12.3204 -12.3200 -5.2289 -5.2210 -5.2097 -5.2020 1.3995 1.4002 1.4422 1.4426 4.0695 4.0813 4.2342 4.2352 4.7244 4.7756 5.0602 5.1177 7.3099 7.3188 7.3820 7.4290 10.5001 10.5876 10.6799 10.7353 11.6321 11.6417 12.0899 12.1088 13.1052 13.1227 13.4262 13.4683 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 = 0.2500 0.4330 0.1019 ( 6530 PWs) bands (ev): -43.5801 -43.5801 -43.5801 -43.5801 -15.6557 -15.6556 -15.6520 -15.6519 -15.4881 -15.4879 -15.4840 -15.4839 -15.4603 -15.4602 -15.4598 -15.4597 -13.5049 -13.5047 -13.4377 -13.4375 -13.4054 -13.4052 -13.3803 -13.3803 -12.5188 -12.5187 -12.4575 -12.4574 -12.3921 -12.3920 -12.3714 -12.3713 -12.3228 -12.3227 -12.3202 -12.3200 -5.2263 -5.2221 -5.2086 -5.2045 1.4097 1.4102 1.4314 1.4314 4.0721 4.0779 4.2339 4.2344 4.8012 4.8523 4.9761 5.0304 7.3344 7.3524 7.3716 7.4086 10.5084 10.5694 10.6205 10.6654 11.7984 11.8054 12.0662 12.0774 13.0961 13.1202 13.2665 13.3012 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 = 0.2500 0.5774-0.0000 ( 6534 PWs) bands (ev): -43.5794 -43.5794 -43.5794 -43.5794 -15.6584 -15.6584 -15.6552 -15.6552 -15.4920 -15.4920 -15.4878 -15.4878 -15.4634 -15.4632 -15.4622 -15.4618 -13.5069 -13.5064 -13.4299 -13.4294 -13.4083 -13.4079 -13.3800 -13.3798 -12.5146 -12.5144 -12.4616 -12.4610 -12.3945 -12.3942 -12.3722 -12.3717 -12.3226 -12.3223 -12.3163 -12.3159 -4.9589 -4.9581 -4.9408 -4.9401 1.2586 1.2665 1.3038 1.3122 3.5725 3.5728 3.7304 3.7306 5.2688 5.2705 5.3592 5.3729 7.1616 7.1702 7.5225 7.5379 9.9846 9.9852 10.1947 10.2054 11.6441 11.6806 11.7974 11.8173 13.3244 13.3499 13.6066 13.6207 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 = 0.2500 0.5774 0.1019 ( 6548 PWs) bands (ev): -43.5795 -43.5795 -43.5794 -43.5794 -15.6584 -15.6584 -15.6553 -15.6553 -15.4921 -15.4920 -15.4879 -15.4878 -15.4634 -15.4632 -15.4621 -15.4619 -13.5068 -13.5066 -13.4298 -13.4296 -13.4082 -13.4080 -13.3799 -13.3798 -12.5146 -12.5145 -12.4615 -12.4613 -12.3944 -12.3943 -12.3721 -12.3719 -12.3225 -12.3224 -12.3162 -12.3160 -4.9585 -4.9581 -4.9408 -4.9404 1.2694 1.2771 1.2927 1.3008 3.5718 3.5720 3.7296 3.7297 5.2773 5.2784 5.3645 5.3716 7.2428 7.2448 7.4197 7.4298 10.0028 10.0065 10.1240 10.1336 11.7457 11.7696 11.8698 11.8843 13.3519 13.3703 13.5135 13.5266 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 8.2084 ev ! total energy = -561.44881399 Ry Harris-Foulkes estimate = -561.44881399 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -276.00148340 Ry hartree contribution = 169.85250976 Ry xc contribution = -137.43126201 Ry ewald contribution = -317.86857833 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file NaSnN.save init_run : 6.45s CPU 17.65s WALL ( 1 calls) electrons : 99.72s CPU 107.64s WALL ( 1 calls) Called by init_run: wfcinit : 2.29s CPU 3.30s WALL ( 1 calls) potinit : 0.50s CPU 1.74s WALL ( 1 calls) Called by electrons: c_bands : 83.63s CPU 89.25s WALL ( 11 calls) sum_band : 13.36s CPU 13.70s WALL ( 11 calls) v_of_rho : 0.23s CPU 1.17s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.21s CPU 0.74s WALL ( 12 calls) newd : 2.38s CPU 2.62s WALL ( 12 calls) mix_rho : 0.20s CPU 1.11s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.25s WALL ( 460 calls) cegterg : 80.68s CPU 85.33s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.00s CPU 1.08s WALL ( 220 calls) addusdens : 0.76s CPU 0.76s WALL ( 11 calls) Called by *egterg: h_psi : 45.48s CPU 48.24s WALL ( 810 calls) s_psi : 3.72s CPU 4.00s WALL ( 810 calls) g_psi : 0.11s CPU 0.13s WALL ( 570 calls) cdiaghg : 17.52s CPU 17.86s WALL ( 790 calls) cegterg:over : 6.70s CPU 6.56s WALL ( 570 calls) cegterg:upda : 1.47s CPU 1.76s WALL ( 570 calls) cegterg:last : 0.87s CPU 0.95s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 37.54s CPU 39.10s WALL ( 810 calls) h_psi:vnl : 7.86s CPU 9.03s WALL ( 810 calls) add_vuspsi : 2.82s CPU 3.49s WALL ( 810 calls) General routines calbec : 7.17s CPU 7.54s WALL ( 1030 calls) fft : 0.67s CPU 1.75s WALL ( 356 calls) ffts : 0.04s CPU 0.14s WALL ( 92 calls) fftw : 43.74s CPU 45.29s WALL ( 177704 calls) interpolate : 0.12s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 27.29s CPU 28.00s WALL ( 178152 calls) PWSCF : 1m55.94s CPU 2m42.01s WALL This run was terminated on: 18:50:20 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=