Program PWSCF v.5.1.1 starts on 29Jun2015 at 3:54: 3 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 Ni.rel-pbe-n-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 14 10 3 476 280 45 Max 15 11 4 483 295 51 Sum 685 499 151 22945 13801 2333 bravais-lattice index = 14 lattice parameter (alat) = 6.5112 a.u. unit-cell volume = 375.0184 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 236.0000 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)= 6.511240 celldm(2)= 1.000000 celldm(3)= 1.568667 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 1.568667 ) 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 0.637484 ) 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 Ni read from file: /home/autes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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 ) ( 0.7843336 ) 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 ) ( 0.7843336 ) 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 ) ( 0.7843336 ) 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 ) ( 0.7843336 ) 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 ) ( 0.7843336 ) 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 ) ( 0.7843336 ) 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1274968), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2549935), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1274968), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2549935), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1274968), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2549935), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1274968), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2549935), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1274968), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2549935), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1274968), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2549935), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1274968), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2549935), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1274968), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2549935), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1274968), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2549935), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1274968), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2549935), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1274968), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2549935), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1274968), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2549935), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 22945 G-vectors FFT dimensions: ( 32, 32, 50) Smooth grid: 13801 G-vectors FFT dimensions: ( 27, 27, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 78, 40) NL pseudopotentials 0.08 Mb ( 39, 136) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.00 Mb ( 480) G-vector shells 0.00 Mb ( 247) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 78, 160) Each subspace H/S matrix 0.39 Mb ( 160, 160) Each matrix 0.17 Mb ( 136, 2, 40) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 31.99943, renormalised to 32.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 39.0 secs per-process dynamical memory: 29.2 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 45.8 secs total energy = -242.76300647 Ry Harris-Foulkes estimate = -243.13460146 Ry estimated scf accuracy < 0.78319605 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 2.9 total cpu time spent up to now is 50.8 secs total energy = -242.95171322 Ry Harris-Foulkes estimate = -243.20340660 Ry estimated scf accuracy < 1.03636319 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.45E-03, avg # of iterations = 2.0 total cpu time spent up to now is 54.8 secs total energy = -243.05783786 Ry Harris-Foulkes estimate = -243.06277119 Ry estimated scf accuracy < 0.01678109 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 4.0 total cpu time spent up to now is 61.1 secs total energy = -243.06415939 Ry Harris-Foulkes estimate = -243.06789257 Ry estimated scf accuracy < 0.02074204 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 1.0 total cpu time spent up to now is 64.4 secs total energy = -243.06483665 Ry Harris-Foulkes estimate = -243.06535492 Ry estimated scf accuracy < 0.00200415 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.26E-06, avg # of iterations = 2.8 total cpu time spent up to now is 68.5 secs total energy = -243.06517186 Ry Harris-Foulkes estimate = -243.06516965 Ry estimated scf accuracy < 0.00001561 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-08, avg # of iterations = 4.1 total cpu time spent up to now is 75.5 secs total energy = -243.06517955 Ry Harris-Foulkes estimate = -243.06520724 Ry estimated scf accuracy < 0.00011756 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.88E-08, avg # of iterations = 3.0 total cpu time spent up to now is 80.5 secs total energy = -243.06519040 Ry Harris-Foulkes estimate = -243.06519082 Ry estimated scf accuracy < 0.00000116 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.63E-09, avg # of iterations = 2.3 total cpu time spent up to now is 85.1 secs total energy = -243.06519066 Ry Harris-Foulkes estimate = -243.06519081 Ry estimated scf accuracy < 0.00000046 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 1.8 total cpu time spent up to now is 88.7 secs total energy = -243.06519075 Ry Harris-Foulkes estimate = -243.06519076 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.05E-10, avg # of iterations = 2.4 total cpu time spent up to now is 93.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1749 PWs) bands (ev): -4.7665 -4.7665 -2.6435 -2.6435 3.2424 3.2424 6.2031 6.2031 6.2040 6.2040 7.6919 7.6919 8.2503 8.2503 8.3516 8.3516 8.4723 8.4723 8.4953 8.4953 9.3331 9.3331 9.3614 9.3614 9.6218 9.6218 9.6869 9.6869 9.9763 9.9763 10.3615 10.3615 12.3048 12.3048 12.3473 12.3473 14.5516 14.5516 14.8707 14.8707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1275 ( 1743 PWs) bands (ev): -4.6214 -4.6214 -2.9468 -2.9468 3.7787 3.7787 6.3222 6.3222 6.3222 6.3222 7.5545 7.5545 7.8598 7.8598 7.9026 7.9026 8.5392 8.5392 8.5473 8.5473 9.1840 9.1840 9.1910 9.1910 9.4605 9.4605 10.1169 10.1169 10.1949 10.1949 10.2388 10.2388 12.1644 12.1644 12.1988 12.1988 14.8851 14.8851 15.5050 15.5050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2550 ( 1707 PWs) bands (ev): -4.2049 -4.2049 -3.5875 -3.5875 5.0792 5.0792 6.6026 6.6026 6.6683 6.6683 6.6720 6.6720 7.2103 7.2103 7.2235 7.2235 8.7204 8.7204 8.7253 8.7253 8.9492 8.9492 8.9648 8.9648 9.2045 9.2045 9.5978 9.5978 11.0371 11.0371 11.0527 11.0527 11.7379 11.7379 11.7505 11.7505 15.6638 15.6638 16.1915 16.1915 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 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 0.1283-0.0000 ( 1739 PWs) bands (ev): -4.6220 -4.6216 -2.5944 -2.5931 3.4209 3.4222 6.0619 6.0625 6.2182 6.2194 7.3046 7.3253 7.9823 8.0052 8.0255 8.0400 8.2443 8.3015 8.5773 8.6403 9.1677 9.2140 9.3158 9.3342 9.3577 9.3838 9.7061 9.7505 10.3352 10.3364 10.5290 10.5356 11.7441 11.7485 12.2157 12.2203 15.3299 15.3356 15.6066 15.6076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1275 ( 1733 PWs) bands (ev): -4.4809 -4.4805 -2.8770 -2.8759 3.8993 3.9002 6.1953 6.1961 6.3303 6.3317 7.0816 7.0955 7.6418 7.6564 7.7171 7.7355 8.4216 8.4338 8.5918 8.6239 9.1044 9.1220 9.1951 9.2001 9.6232 9.6516 10.1062 10.1096 10.1814 10.2012 10.2230 10.2356 11.6526 11.6591 12.0679 12.0729 15.6088 15.6156 16.0539 16.0540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2550 ( 1717 PWs) bands (ev): -4.0774 -4.0769 -3.4840 -3.4832 5.0272 5.0274 6.2372 6.2382 6.5920 6.5934 6.6562 6.6588 7.1556 7.1620 7.1855 7.1859 8.6492 8.6492 8.7414 8.7517 8.8932 8.9115 8.9748 8.9812 9.4359 9.4645 9.6673 9.6760 10.6467 10.6671 10.9714 10.9805 11.2803 11.2912 11.6356 11.6418 16.2381 16.2434 16.5463 16.5486 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1734 PWs) bands (ev): -4.2099 -4.2093 -2.4763 -2.4743 3.9378 3.9398 5.5714 5.5737 6.1513 6.1557 6.2515 6.2530 7.5113 7.5206 7.5670 7.5855 7.9538 7.9598 8.7533 8.8058 9.1314 9.1485 9.2565 9.2840 9.3518 9.3869 9.6703 9.7291 10.2329 10.2353 10.8585 10.8786 11.1930 11.1965 12.1281 12.1370 15.7651 15.7715 16.6150 16.6283 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 0.3741 0.1202 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1275 ( 1725 PWs) bands (ev): -4.0822 -4.0815 -2.6996 -2.6979 4.1913 4.1928 5.7409 5.7450 6.0178 6.0189 6.3453 6.3475 7.3560 7.3631 7.3989 7.4088 8.1669 8.1700 8.7409 8.7746 9.0380 9.0514 9.2057 9.2131 9.4486 9.4779 10.0658 10.0834 10.1082 10.1260 10.5023 10.5348 11.1324 11.1447 11.9252 11.9342 15.8314 15.8532 15.9740 15.9904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2550 ( 1720 PWs) bands (ev): -3.7211 -3.7202 -3.2041 -3.2028 4.7509 4.7515 5.3655 5.3667 6.5051 6.5076 6.6137 6.6173 7.0026 7.0109 7.0958 7.0996 8.4793 8.4820 8.7604 8.7615 8.8507 8.8819 9.0149 9.0261 9.6674 9.7179 9.7979 9.8543 10.2379 10.3110 10.6960 10.7165 10.7706 10.7759 11.4105 11.4208 15.7911 15.7967 16.0234 16.0247 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 0.9974 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1730 PWs) bands (ev): -3.6095 -3.6088 -2.3864 -2.3846 4.3863 4.3885 4.7217 4.7298 5.5360 5.5360 6.2694 6.2709 6.9117 6.9141 7.2441 7.2569 7.8683 7.8703 8.9377 8.9785 9.1334 9.1375 9.2568 9.2617 9.3486 9.3996 9.4426 9.5270 9.9810 9.9821 10.3059 10.3166 11.4466 11.4515 12.2030 12.2119 15.4307 15.4460 15.8583 15.8623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1275 ( 1721 PWs) bands (ev): -3.5083 -3.5076 -2.5219 -2.5202 4.1627 4.1630 4.7780 4.7819 5.8345 5.8354 6.3420 6.3439 6.9403 6.9405 7.1191 7.1285 8.0227 8.0251 8.9198 8.9233 9.0124 9.0449 9.2420 9.2425 9.3675 9.3762 9.8048 9.8262 9.8659 9.8866 10.2828 10.3087 11.4456 11.4560 11.8770 11.8861 14.6967 14.7024 15.6472 15.6486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2550 ( 1720 PWs) bands (ev): -3.2301 -3.2291 -2.8552 -2.8538 4.1565 4.1574 4.4455 4.4471 6.5228 6.5234 6.5498 6.5510 6.8349 6.8411 6.9119 6.9154 8.3587 8.3642 8.7190 8.7195 9.0090 9.0344 9.1235 9.1327 9.4778 9.5052 9.6405 9.6762 10.4182 10.4277 10.4539 10.4666 11.0029 11.0268 11.1739 11.1844 14.6747 14.6790 15.3416 15.3430 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1712 PWs) bands (ev): -3.0045 -3.0042 -2.4691 -2.4683 3.5095 3.5097 5.2530 5.2555 5.6229 5.6239 6.2600 6.2601 6.3459 6.3488 7.1074 7.1119 7.7811 7.7827 9.0168 9.0440 9.0615 9.1641 9.1847 9.2405 9.2706 9.2783 9.4293 9.4356 9.6578 9.6612 10.1292 10.1340 11.3854 11.3855 12.2876 12.2914 15.1561 15.1642 15.6267 15.6282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1275 ( 1724 PWs) bands (ev): -2.9481 -2.9478 -2.5121 -2.5114 3.4745 3.4748 4.6158 4.6171 6.0883 6.0892 6.3201 6.3207 6.5820 6.5827 6.9885 6.9918 7.9535 7.9554 8.9735 8.9866 9.1118 9.1547 9.2455 9.2589 9.3087 9.3089 9.5852 9.5876 9.5948 9.6179 10.2823 10.2914 11.4838 11.4850 11.8558 11.8593 14.1445 14.1457 15.5598 15.5600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2550 ( 1736 PWs) bands (ev): -2.8038 -2.8033 -2.6354 -2.6348 3.5506 3.5511 3.9365 3.9372 6.4885 6.4899 6.5372 6.5384 6.7328 6.7353 6.7608 6.7623 8.3622 8.3656 8.7738 8.7743 9.1693 9.1806 9.2379 9.2386 9.3580 9.3650 9.4659 9.4759 10.1718 10.1797 10.7392 10.7506 10.9974 11.0017 11.3705 11.3779 13.9346 13.9367 14.9475 14.9482 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 0.9997 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1723 PWs) bands (ev): -4.3433 -4.3427 -2.5097 -2.5078 3.7690 3.7710 5.8228 5.8235 6.1994 6.2019 6.5045 6.5114 7.4396 7.4658 7.7576 7.7640 8.0432 8.0506 8.6729 8.7253 9.1435 9.1661 9.2732 9.3061 9.3523 9.3795 9.7289 9.7901 10.2818 10.2826 10.9981 11.0151 11.3939 11.3989 11.7659 11.7740 16.2864 16.3073 16.5438 16.5455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1275 ( 1731 PWs) bands (ev): -4.2110 -4.2103 -2.7525 -2.7509 4.1117 4.1131 6.0112 6.0122 6.2273 6.2303 6.3483 6.3522 7.3168 7.3373 7.4799 7.4836 8.3608 8.3622 8.6091 8.6394 9.0750 9.0860 9.1936 9.1984 9.4753 9.5088 10.0227 10.0376 10.2389 10.2488 10.5420 10.5677 11.2366 11.2450 11.7741 11.7847 16.4545 16.4557 16.4926 16.5124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2550 ( 1717 PWs) bands (ev): -3.8351 -3.8342 -3.2916 -3.2904 4.8712 4.8716 5.6526 5.6532 6.5441 6.5456 6.5870 6.5920 6.9772 6.9875 7.1500 7.1505 8.6057 8.6217 8.7009 8.7065 8.8692 8.8725 8.9820 8.9880 9.6960 9.7487 9.7839 9.7849 10.2180 10.2781 10.6532 10.6705 10.9673 10.9864 11.4508 11.4645 16.4847 16.4880 16.6599 16.6699 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1730 PWs) bands (ev): -3.8346 -3.8339 -2.3987 -2.3967 4.4201 4.4218 5.0722 5.0759 5.5893 5.5901 6.1449 6.1472 6.9595 6.9728 7.1566 7.1580 8.0861 8.1031 8.8611 8.9097 9.1537 9.1703 9.2550 9.2816 9.3468 9.3790 9.5812 9.6518 10.1259 10.1356 10.7719 10.7754 11.3725 11.3793 11.6307 11.6425 15.8002 15.8295 16.4160 16.4240 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 0.9971 0.9963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1275 ( 1725 PWs) bands (ev): -3.7219 -3.7211 -2.5689 -2.5670 4.3660 4.3672 5.1129 5.1156 5.8337 5.8350 6.2292 6.2322 6.8938 6.9080 7.1011 7.1062 8.2482 8.2663 8.7759 8.8108 9.0563 9.0738 9.2120 9.2168 9.3628 9.3831 9.8443 9.8651 10.0800 10.0888 10.5614 10.5775 11.1003 11.1176 11.7116 11.7294 15.6096 15.6221 16.3829 16.3896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2550 ( 1716 PWs) bands (ev): -3.4078 -3.4067 -2.9724 -2.9710 4.4906 4.4913 4.8169 4.8179 6.3806 6.3860 6.5774 6.5858 6.6980 6.7144 6.9933 6.9952 8.5008 8.5234 8.6899 8.7191 8.9198 8.9469 9.0502 9.0621 9.5627 9.6018 9.7595 9.8112 10.0811 10.1348 10.3770 10.4047 10.8836 10.9067 11.4080 11.4291 15.6595 15.6655 16.1255 16.1298 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 0.0864 0.0171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1723 PWs) bands (ev): -3.2198 -3.2192 -2.3803 -2.3790 3.9271 3.9275 5.2342 5.2453 5.3080 5.3162 6.1374 6.1380 6.5758 6.5783 6.6646 6.6794 8.1334 8.1678 8.9895 9.0492 9.0942 9.1588 9.2288 9.2528 9.3707 9.3871 9.4083 9.4522 9.8134 9.8272 10.3514 10.3559 11.3307 11.3370 11.6952 11.7042 14.8812 14.8990 16.1575 16.1586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1275 ( 1724 PWs) bands (ev): -3.1425 -3.1419 -2.4618 -2.4605 3.8711 3.8716 4.6786 4.6806 5.8696 5.8726 6.2581 6.2640 6.5159 6.5323 6.7582 6.7657 8.2266 8.2568 8.9012 8.9360 9.0899 9.1218 9.2443 9.2598 9.3144 9.3256 9.6252 9.6406 9.7234 9.7404 10.4700 10.4806 11.1314 11.1460 11.7084 11.7245 14.7626 14.7698 16.1308 16.1341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2550 ( 1724 PWs) bands (ev): -2.9365 -2.9357 -2.6755 -2.6744 3.8995 3.9002 4.1869 4.1880 6.1848 6.1891 6.3875 6.3933 6.6567 6.6664 6.7996 6.8023 8.4699 8.4887 8.7490 8.7637 9.0933 9.1195 9.1957 9.2088 9.3591 9.3718 9.5060 9.5256 9.9759 9.9931 10.4513 10.4639 11.0089 11.0252 11.6406 11.6559 14.7068 14.7127 15.5830 15.5860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1710 PWs) bands (ev): -2.8090 -2.8088 -2.5085 -2.5082 3.4618 3.4621 5.1912 5.1914 5.9720 5.9881 6.0588 6.0640 6.3101 6.3113 6.3475 6.3775 8.1580 8.2031 9.0084 9.0154 9.1174 9.1350 9.1970 9.2133 9.3452 9.3499 9.4296 9.4322 9.5880 9.5957 10.2633 10.2661 11.2338 11.2388 11.7130 11.7186 14.6261 14.6449 16.1096 16.1114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1275 ( 1721 PWs) bands (ev): -2.7719 -2.7717 -2.5265 -2.5262 3.4596 3.4600 4.6558 4.6564 5.9922 5.9991 6.2215 6.2218 6.5030 6.5185 6.5292 6.5345 8.2342 8.2705 8.9831 8.9903 9.1225 9.1253 9.2246 9.2426 9.3350 9.3514 9.5127 9.5322 9.5532 9.5622 10.5113 10.5114 11.0641 11.0774 11.6300 11.6446 14.5616 14.5696 16.0663 16.0665 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2550 ( 1728 PWs) bands (ev): -2.6814 -2.6812 -2.5862 -2.5860 3.5763 3.5767 3.9785 3.9791 6.1274 6.1280 6.2394 6.2409 6.6785 6.6856 6.7190 6.7192 8.4929 8.5108 8.8160 8.8183 9.1756 9.1813 9.2664 9.2777 9.3021 9.3080 9.4123 9.4157 9.8978 9.8987 10.4436 10.4485 11.1702 11.1715 11.7620 11.7672 14.3291 14.3332 15.3204 15.3259 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1727 PWs) bands (ev): -3.3043 -3.3037 -2.3438 -2.3422 4.3766 4.3774 5.0906 5.1074 5.1678 5.1882 5.7569 5.7600 6.5705 6.5760 6.7304 6.7316 8.2947 8.3012 8.9906 9.0324 9.1175 9.1710 9.2454 9.2765 9.3765 9.3807 9.4466 9.5019 9.9451 9.9725 10.8589 10.8748 10.9290 10.9379 11.2451 11.2517 14.5413 14.5532 17.2666 17.2673 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 0.3675 0.1536 0.0034 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1275 ( 1720 PWs) bands (ev): -3.2196 -3.2189 -2.4423 -2.4408 4.3685 4.3691 4.5415 4.5416 5.7400 5.7432 5.9277 5.9301 6.4880 6.4950 6.7705 6.7715 8.4168 8.4185 8.8447 8.8679 9.0976 9.1131 9.2494 9.2592 9.3086 9.3165 9.6462 9.6575 9.8630 9.8836 10.4973 10.5028 10.8664 10.8669 11.6858 11.6960 15.0987 15.1102 16.5787 16.5840 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 0.2510 0.2446 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2550 ( 1719 PWs) bands (ev): -2.9909 -2.9900 -2.6939 -2.6927 4.2921 4.2923 4.3067 4.3069 5.8563 5.8601 6.1418 6.1447 6.6407 6.6468 6.8160 6.8172 8.6187 8.6345 8.7112 8.7171 9.0512 9.0706 9.1716 9.1905 9.3533 9.3665 9.5438 9.5652 9.8729 9.8926 10.1279 10.1343 11.1618 11.1798 11.7418 11.7579 15.9416 15.9467 15.9552 15.9582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1722 PWs) bands (ev): -2.7996 -2.7993 -2.4069 -2.4062 3.7267 3.7271 5.0809 5.0824 5.4086 5.4116 5.8555 5.8638 6.3550 6.3597 6.4098 6.4113 8.4443 8.4717 8.9854 9.0335 9.0962 9.1656 9.2211 9.2354 9.3205 9.3659 9.5056 9.5128 9.7305 9.7463 10.5416 10.5533 10.8373 10.8749 10.9567 11.0005 13.8688 13.8748 17.3758 17.3766 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 0.7395 0.1526 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1275 ( 1726 PWs) bands (ev): -2.7565 -2.7561 -2.4372 -2.4365 3.7963 3.7969 4.7231 4.7239 5.2938 5.2953 6.0686 6.0714 6.3404 6.3474 6.5412 6.5434 8.5191 8.5458 8.9246 8.9571 9.0725 9.1061 9.2249 9.2519 9.3863 9.4154 9.4875 9.5028 9.6431 9.6521 10.3877 10.3930 10.8669 10.8695 11.4879 11.4905 14.4959 14.5018 17.0060 17.0120 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 0.2438 0.2103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2550 ( 1724 PWs) bands (ev): -2.6480 -2.6475 -2.5249 -2.5243 3.9725 3.9733 4.2710 4.2719 5.3368 5.3392 5.7054 5.7080 6.6419 6.6461 6.6947 6.6957 8.6830 8.7025 8.8286 8.8398 9.0990 9.1115 9.2578 9.2727 9.3048 9.3221 9.3912 9.4131 9.7338 9.7387 10.0197 10.0221 11.5150 11.5234 11.9487 11.9543 15.3322 15.3401 16.1507 16.1588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1719 PWs) bands (ev): -2.5203 -2.5203 -2.5138 -2.5136 3.6910 3.6910 5.0128 5.0153 5.0187 5.0187 6.1962 6.2077 6.2113 6.2113 6.3751 6.3751 8.5924 8.5924 8.9293 8.9939 9.1194 9.1194 9.2602 9.2613 9.2613 9.3176 9.4944 9.4944 10.1004 10.1185 10.2375 10.2375 10.6261 10.6261 10.6856 10.7037 13.5023 13.5023 18.3240 18.3240 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1275 ( 1728 PWs) bands (ev): -2.5125 -2.5125 -2.5061 -2.5059 3.8748 3.8748 4.8045 4.8055 4.8085 4.8085 5.9901 5.9901 6.3961 6.4047 6.4097 6.4097 8.6681 8.6681 8.9172 8.9664 9.0422 9.0422 9.2912 9.3374 9.3374 9.3375 9.4107 9.4107 9.8958 9.9076 10.0056 10.0056 11.1351 11.1351 11.1631 11.1720 14.1679 14.1679 17.8818 17.8822 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2550 ( 1701 PWs) bands (ev): -2.4997 -2.4997 -2.4933 -2.4933 4.4011 4.4011 4.5516 4.5518 4.5536 4.5536 5.1810 5.1810 6.6348 6.6381 6.6454 6.6454 8.8378 8.8378 8.8795 8.8952 8.9721 8.9721 9.1860 9.1860 9.4012 9.4215 9.4818 9.4818 9.6896 9.6992 9.8032 9.8032 11.8811 11.8811 11.8974 11.9004 15.7723 15.7723 16.4679 16.4679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.8515 ev ! total energy = -243.06519075 Ry Harris-Foulkes estimate = -243.06519075 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.85735891 Ry hartree contribution = 56.74946364 Ry xc contribution = -93.79965566 Ry ewald contribution = -164.15745606 Ry smearing contrib. (-TS) = -0.00018375 Ry convergence has been achieved in 11 iterations Writing output data file NiS.save init_run : 4.85s CPU 15.76s WALL ( 1 calls) electrons : 51.67s CPU 54.35s WALL ( 1 calls) Called by init_run: wfcinit : 1.69s CPU 2.52s WALL ( 1 calls) potinit : 0.14s CPU 1.90s WALL ( 1 calls) Called by electrons: c_bands : 43.01s CPU 43.57s WALL ( 11 calls) sum_band : 6.39s CPU 6.64s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.98s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.05s CPU 0.55s WALL ( 12 calls) newd : 2.15s CPU 2.33s WALL ( 12 calls) mix_rho : 0.22s CPU 1.28s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.10s WALL ( 828 calls) cegterg : 41.15s CPU 41.52s WALL ( 396 calls) Called by sum_band: sum_band:bec : 1.15s CPU 1.27s WALL ( 396 calls) addusdens : 0.35s CPU 0.35s WALL ( 11 calls) Called by *egterg: h_psi : 21.12s CPU 22.44s WALL ( 1506 calls) s_psi : 3.68s CPU 3.72s WALL ( 1506 calls) g_psi : 0.01s CPU 0.11s WALL ( 1074 calls) cdiaghg : 10.69s CPU 10.57s WALL ( 1470 calls) cegterg:over : 3.14s CPU 2.79s WALL ( 1074 calls) cegterg:upda : 0.11s CPU 0.35s WALL ( 1074 calls) cegterg:last : 0.07s CPU 0.18s WALL ( 407 calls) Called by h_psi: h_psi:vloc : 14.56s CPU 15.20s WALL ( 1506 calls) h_psi:vnl : 6.54s CPU 7.20s WALL ( 1506 calls) add_vuspsi : 2.13s CPU 2.67s WALL ( 1506 calls) General routines calbec : 6.00s CPU 5.99s WALL ( 1902 calls) fft : 0.27s CPU 1.41s WALL ( 356 calls) ffts : 0.08s CPU 0.40s WALL ( 92 calls) fftw : 16.51s CPU 17.12s WALL ( 202452 calls) interpolate : 0.11s CPU 0.44s WALL ( 92 calls) Parallel routines fft_scatter : 12.15s CPU 12.68s WALL ( 202900 calls) PWSCF : 1m 4.11s CPU 1m37.29s WALL This run was terminated on: 3:55:40 29Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=