Program PWSCF v.5.1.1 starts on 26Jun2015 at 23: 8:47 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 Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 40 11 3 2384 345 55 Max 41 12 4 2395 378 66 Sum 1945 559 163 114699 17357 2875 bravais-lattice index = 14 lattice parameter (alat) = 5.9489 a.u. unit-cell volume = 298.5556 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 803.0000 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)= 5.948857 celldm(2)= 1.000000 celldm(3)= 1.637548 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 1.637548 ) 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 0.610669 ) PseudoPot. # 1 for Mn read from file: /home/autes/Pseudo/Mn.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 5689fa97e257199ddb8f72ed56aebbb6 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1187 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 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 Mn 15.00 54.93800 Mn( 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 ) ( -0.8187738 ) 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 ) ( -0.8187738 ) 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 ) ( -0.8187738 ) 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 ) ( -0.8187738 ) 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 ) ( -0.8187738 ) 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 ) ( -0.8187738 ) 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 0.1221339), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2442677), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1221339), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2442677), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1221339), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2442677), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1221339), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2442677), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1221339), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2442677), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1221339), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2442677), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1221339), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2442677), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1221339), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2442677), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1221339), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2442677), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1221339), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2442677), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1221339), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2442677), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1221339), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2442677), 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: 114699 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 17357 G-vectors FFT dimensions: ( 30, 30, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 96, 48) NL pseudopotentials 0.07 Mb ( 48, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2395) G-vector shells 0.01 Mb ( 1118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 96, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.14 Mb ( 96, 2, 48) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 39.99899, renormalised to 40.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 53.1 secs per-process dynamical memory: 34.2 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 61.6 secs total energy = -461.10246591 Ry Harris-Foulkes estimate = -461.54210976 Ry estimated scf accuracy < 1.02119010 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-03, avg # of iterations = 4.0 total cpu time spent up to now is 69.0 secs total energy = -461.25155314 Ry Harris-Foulkes estimate = -461.50070224 Ry estimated scf accuracy < 0.99384069 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-03, avg # of iterations = 2.9 total cpu time spent up to now is 74.1 secs total energy = -461.37446342 Ry Harris-Foulkes estimate = -461.37814545 Ry estimated scf accuracy < 0.02904305 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.26E-05, avg # of iterations = 3.7 total cpu time spent up to now is 80.5 secs total energy = -461.38153596 Ry Harris-Foulkes estimate = -461.38637771 Ry estimated scf accuracy < 0.01650816 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-05, avg # of iterations = 3.2 total cpu time spent up to now is 86.5 secs total energy = -461.38365355 Ry Harris-Foulkes estimate = -461.38672447 Ry estimated scf accuracy < 0.01255956 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 2.9 total cpu time spent up to now is 91.5 secs total energy = -461.38512775 Ry Harris-Foulkes estimate = -461.38509794 Ry estimated scf accuracy < 0.00002228 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-08, avg # of iterations = 4.6 total cpu time spent up to now is 100.5 secs total energy = -461.38521243 Ry Harris-Foulkes estimate = -461.38524093 Ry estimated scf accuracy < 0.00017017 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.57E-08, avg # of iterations = 3.1 total cpu time spent up to now is 106.7 secs total energy = -461.38523318 Ry Harris-Foulkes estimate = -461.38523015 Ry estimated scf accuracy < 0.00000172 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.29E-09, avg # of iterations = 2.2 total cpu time spent up to now is 111.9 secs total energy = -461.38523366 Ry Harris-Foulkes estimate = -461.38523340 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-10, avg # of iterations = 4.0 total cpu time spent up to now is 118.9 secs total energy = -461.38523572 Ry Harris-Foulkes estimate = -461.38523391 Ry estimated scf accuracy < 0.00000085 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-10, avg # of iterations = 3.1 total cpu time spent up to now is 124.5 secs total energy = -461.38523647 Ry Harris-Foulkes estimate = -461.38523579 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-10, avg # of iterations = 3.5 total cpu time spent up to now is 130.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2177 PWs) bands (ev): -67.0215 -67.0215 -67.0143 -67.0143 -36.6448 -36.6448 -36.6116 -36.6116 -35.4194 -35.4194 -35.3638 -35.3638 -35.3374 -35.3374 -35.3252 -35.3252 -3.7771 -3.7771 -2.5557 -2.5557 6.2334 6.2334 7.4579 7.4579 7.4626 7.4626 7.5286 7.5286 7.8041 7.8041 7.8094 7.8094 11.4793 11.4793 11.4834 11.4834 12.1824 12.1824 12.2364 12.2364 12.6115 12.6115 15.0065 15.0065 15.0553 15.0553 15.3704 15.3704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1221 ( 2165 PWs) bands (ev): -67.0208 -67.0208 -67.0149 -67.0149 -36.6416 -36.6416 -36.6147 -36.6147 -35.4142 -35.4142 -35.3692 -35.3692 -35.3363 -35.3363 -35.3263 -35.3263 -3.6666 -3.6666 -2.6779 -2.6779 6.2705 6.2705 7.3130 7.3130 7.4778 7.4778 7.4825 7.4825 7.7564 7.7564 7.7615 7.7615 11.5706 11.5706 11.5769 11.5769 12.1544 12.1544 12.1978 12.1978 12.9819 12.9819 15.1093 15.1093 15.1526 15.1526 15.1921 15.1921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2443 ( 2142 PWs) bands (ev): -67.0189 -67.0189 -67.0167 -67.0167 -36.6332 -36.6332 -36.6229 -36.6229 -35.4005 -35.4005 -35.3833 -35.3833 -35.3332 -35.3332 -35.3294 -35.3294 -3.3710 -3.3710 -2.9930 -2.9930 6.4591 6.4591 6.8544 6.8544 7.5423 7.5423 7.5469 7.5469 7.6478 7.6478 7.6525 7.6525 11.7937 11.7937 11.8071 11.8071 12.0245 12.0245 12.0512 12.0512 13.8457 13.8457 14.6887 14.6887 15.4126 15.4126 15.4446 15.4446 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 2181 PWs) bands (ev): -67.0207 -67.0207 -67.0139 -67.0139 -36.6481 -36.6442 -36.6149 -36.6149 -35.4215 -35.4169 -35.3666 -35.3665 -35.3417 -35.3415 -35.3301 -35.3301 -3.6574 -3.6574 -2.5062 -2.4937 6.3590 6.3680 7.2525 7.2561 7.5228 7.5258 7.5856 7.5907 7.7205 7.7267 7.8866 7.8902 11.3304 11.3332 11.4529 11.4698 12.1016 12.1678 12.2328 12.2493 12.5949 12.6546 14.6505 14.6603 14.8501 14.8554 15.5927 15.6120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1221 ( 2161 PWs) bands (ev): -67.0200 -67.0200 -67.0145 -67.0145 -36.6449 -36.6414 -36.6180 -36.6176 -35.4164 -35.4123 -35.3721 -35.3716 -35.3405 -35.3404 -35.3311 -35.3310 -3.5517 -3.5508 -2.6193 -2.6083 6.3539 6.3589 7.1225 7.1267 7.5399 7.5425 7.5476 7.5506 7.6932 7.7024 7.8373 7.8406 11.4481 11.4501 11.5464 11.5621 12.1438 12.1702 12.1979 12.2053 12.9147 12.9414 14.7546 14.7676 14.9623 14.9689 15.3356 15.3396 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2443 ( 2162 PWs) bands (ev): -67.0183 -67.0183 -67.0162 -67.0162 -36.6365 -36.6340 -36.6263 -36.6249 -35.4030 -35.4000 -35.3861 -35.3844 -35.3375 -35.3374 -35.3338 -35.3337 -3.2702 -3.2666 -2.9134 -2.9060 6.4560 6.4583 6.7610 6.7683 7.5505 7.5602 7.6141 7.6153 7.6240 7.6340 7.7248 7.7276 11.7276 11.7277 11.7779 11.7896 12.0121 12.0147 12.0372 12.0407 13.8063 13.8078 14.7419 14.7481 15.0567 15.0746 15.2834 15.2921 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 2160 PWs) bands (ev): -67.0187 -67.0187 -67.0128 -67.0128 -36.6527 -36.6463 -36.6238 -36.6233 -35.4228 -35.4143 -35.3755 -35.3748 -35.3523 -35.3514 -35.3415 -35.3414 -3.3377 -3.3364 -2.3758 -2.3544 6.5854 6.5942 6.9315 6.9473 7.4423 7.4485 7.6755 7.6802 7.8416 7.8508 8.1018 8.1074 10.9800 10.9962 11.4833 11.5105 11.8832 11.9277 12.2812 12.2972 12.6985 12.7545 13.8335 13.8526 14.3652 14.3791 15.2355 15.2726 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 0.9999 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1221 ( 2160 PWs) bands (ev): -67.0181 -67.0181 -67.0134 -67.0134 -36.6499 -36.6441 -36.6261 -36.6259 -35.4185 -35.4109 -35.3799 -35.3796 -35.3511 -35.3503 -35.3420 -35.3419 -3.2441 -3.2438 -2.4650 -2.4462 6.4740 6.4795 6.7712 6.7769 7.5396 7.5485 7.7044 7.7088 7.8006 7.8007 8.0470 8.0524 11.1557 11.1685 11.5679 11.5937 12.0743 12.1150 12.2157 12.2323 12.7956 12.8380 13.9754 14.0010 14.5097 14.5246 15.0450 15.0703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2443 ( 2164 PWs) bands (ev): -67.0166 -67.0166 -67.0149 -67.0149 -36.6426 -36.6385 -36.6335 -36.6316 -35.4071 -35.4018 -35.3924 -35.3899 -35.3478 -35.3472 -35.3443 -35.3439 -3.0018 -2.9965 -2.7029 -2.6906 6.3785 6.3792 6.5098 6.5120 7.6329 7.6433 7.7151 7.7257 7.7903 7.7951 7.9198 7.9248 11.5574 11.5656 11.7809 11.8019 11.9700 11.9768 12.0318 12.0484 13.5913 13.5933 14.2888 14.3154 14.6622 14.6701 14.8136 14.8275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2172 PWs) bands (ev): -67.0162 -67.0162 -67.0120 -67.0120 -36.6562 -36.6493 -36.6350 -36.6334 -35.4222 -35.4120 -35.3895 -35.3866 -35.3639 -35.3622 -35.3522 -35.3519 -2.9318 -2.9272 -2.2456 -2.2224 6.3991 6.3992 6.8683 6.8907 7.4717 7.4800 7.8189 7.8240 8.1343 8.1429 8.3800 8.3854 10.7487 10.7823 11.6148 11.6223 11.7013 11.7318 12.3363 12.3554 12.8013 12.8205 13.1262 13.1971 13.7483 13.7684 14.1070 14.1437 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 0.9957 0.9827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1221 ( 2173 PWs) bands (ev): -67.0158 -67.0158 -67.0124 -67.0124 -36.6540 -36.6480 -36.6364 -36.6356 -35.4194 -35.4104 -35.3923 -35.3909 -35.3621 -35.3607 -35.3523 -35.3523 -2.8584 -2.8559 -2.3022 -2.2819 6.3111 6.3122 6.5934 6.6083 7.6269 7.6344 7.8609 7.8659 8.0814 8.0828 8.3119 8.3172 10.9696 10.9966 11.7574 11.7839 11.9152 11.9288 12.2648 12.2830 12.6682 12.6703 13.3490 13.4006 13.9264 13.9439 14.0463 14.0820 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 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2443 ( 2163 PWs) bands (ev): -67.0147 -67.0147 -67.0134 -67.0134 -36.6484 -36.6445 -36.6414 -36.6400 -35.4115 -35.4057 -35.4007 -35.3989 -35.3581 -35.3571 -35.3543 -35.3538 -2.6738 -2.6699 -2.4608 -2.4482 6.1923 6.1925 6.2772 6.2821 7.7929 7.7989 7.9456 7.9516 7.9811 7.9865 8.1512 8.1562 11.4542 11.4728 11.9053 11.9087 11.9500 11.9561 12.0996 12.1213 13.0651 13.0723 13.5451 13.5779 14.0397 14.0689 14.3615 14.3809 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 2178 PWs) bands (ev): -67.0143 -67.0143 -67.0116 -67.0116 -36.6560 -36.6526 -36.6425 -36.6411 -35.4183 -35.4119 -35.4007 -35.3974 -35.3702 -35.3693 -35.3579 -35.3577 -2.6145 -2.6094 -2.1926 -2.1799 6.3468 6.3514 6.5828 6.5953 7.6702 7.6743 7.8899 7.8921 8.3759 8.3775 8.5921 8.5945 11.0217 11.0631 11.4250 11.4470 12.0264 12.0445 12.3958 12.4051 12.4741 12.4842 12.8381 12.8529 13.2429 13.2549 13.2626 13.2971 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 0.7435 0.5954 0.0091 0.0044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1221 ( 2177 PWs) bands (ev): -67.0141 -67.0141 -67.0119 -67.0119 -36.6547 -36.6517 -36.6436 -36.6426 -35.4170 -35.4117 -35.4027 -35.4005 -35.3680 -35.3672 -35.3581 -35.3580 -2.5633 -2.5596 -2.2207 -2.2098 6.2338 6.2379 6.4034 6.4136 7.7493 7.7516 7.9438 7.9459 8.2972 8.2976 8.5078 8.5101 11.2366 11.2699 11.7040 11.7220 12.0528 12.0689 12.3312 12.3362 12.4384 12.4536 12.8556 12.8834 13.3579 13.3852 13.4614 13.4715 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 0.9970 0.9957 0.1127 0.0399 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2443 ( 2170 PWs) bands (ev): -67.0134 -67.0134 -67.0125 -67.0125 -36.6511 -36.6493 -36.6464 -36.6462 -35.4132 -35.4102 -35.4070 -35.4069 -35.3634 -35.3629 -35.3597 -35.3595 -2.4378 -2.4372 -2.3072 -2.3010 6.0816 6.0825 6.1405 6.1446 7.9129 7.9144 8.0939 8.0949 8.1158 8.1165 8.3087 8.3108 11.6557 11.6801 11.9489 11.9520 12.1242 12.1384 12.2213 12.2333 12.5460 12.5466 12.7832 12.8138 13.7986 13.8077 13.9312 13.9391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 2159 PWs) bands (ev): -67.0193 -67.0193 -67.0131 -67.0131 -36.6515 -36.6455 -36.6210 -36.6207 -35.4225 -35.4150 -35.3723 -35.3720 -35.3492 -35.3487 -35.3383 -35.3382 -3.4375 -3.4367 -2.4146 -2.3949 6.5769 6.5922 6.9591 6.9629 7.5764 7.5875 7.6381 7.6437 7.6765 7.6850 8.0506 8.0560 11.1378 11.1401 11.3804 11.4245 11.9861 12.0363 12.2550 12.2714 12.6618 12.7257 14.1375 14.1558 14.3839 14.3918 15.4496 15.4615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1221 ( 2160 PWs) bands (ev): -67.0187 -67.0187 -67.0137 -67.0137 -36.6486 -36.6432 -36.6237 -36.6233 -35.4180 -35.4112 -35.3772 -35.3768 -35.3480 -35.3475 -35.3389 -35.3389 -3.3401 -3.3393 -2.5113 -2.4940 6.4790 6.4877 6.8521 6.8532 7.5923 7.6023 7.6292 7.6337 7.6883 7.6953 7.9988 8.0052 11.2856 11.2869 11.4949 11.5309 12.1229 12.1637 12.1953 12.2137 12.8295 12.8726 14.2527 14.2756 14.5228 14.5342 15.2691 15.2781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2443 ( 2169 PWs) bands (ev): -67.0172 -67.0172 -67.0153 -67.0153 -36.6409 -36.6371 -36.6313 -36.6295 -35.4058 -35.4010 -35.3904 -35.3880 -35.3449 -35.3444 -35.3413 -35.3410 -3.0849 -3.0798 -2.7672 -2.7558 6.4259 6.4267 6.5929 6.5980 7.5935 7.5977 7.6037 7.6120 7.7679 7.7762 7.8808 7.8883 11.6344 11.6346 11.7442 11.7693 12.0008 12.0012 12.0172 12.0299 13.6847 13.6880 14.5477 14.5776 14.7028 14.7211 14.8303 14.8579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 2173 PWs) bands (ev): -67.0170 -67.0170 -67.0122 -67.0122 -36.6554 -36.6482 -36.6311 -36.6300 -35.4224 -35.4125 -35.3835 -35.3817 -35.3607 -35.3593 -35.3497 -35.3493 -3.0727 -3.0693 -2.2850 -2.2609 6.5862 6.5894 6.8720 6.8926 7.4898 7.4953 7.7631 7.7739 7.8704 7.8800 8.2996 8.3046 10.8779 10.8958 11.3889 11.4499 11.8480 11.8649 12.2972 12.3193 12.8106 12.8355 13.3501 13.3929 13.7007 13.7290 14.6570 14.6872 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 0.9998 0.9988 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1221 ( 2167 PWs) bands (ev): -67.0166 -67.0166 -67.0127 -67.0127 -36.6530 -36.6466 -36.6327 -36.6324 -35.4190 -35.4102 -35.3870 -35.3864 -35.3591 -35.3578 -35.3498 -35.3497 -2.9914 -2.9901 -2.3532 -2.3322 6.4832 6.4876 6.6418 6.6540 7.5746 7.5823 7.7524 7.7622 7.9070 7.9154 8.2486 8.2554 11.0711 11.0844 11.5648 11.6150 12.0382 12.0623 12.2276 12.2504 12.7237 12.7493 13.5503 13.5936 13.8439 13.8769 14.5565 14.5816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2443 ( 2164 PWs) bands (ev): -67.0154 -67.0154 -67.0139 -67.0139 -36.6468 -36.6425 -36.6386 -36.6370 -35.4097 -35.4039 -35.3973 -35.3951 -35.3554 -35.3545 -35.3517 -35.3512 -2.7855 -2.7806 -2.5406 -2.5273 6.3263 6.3290 6.3848 6.3879 7.6443 7.6506 7.6984 7.7062 8.0064 8.0173 8.1274 8.1367 11.5086 11.5169 11.8155 11.8456 11.9663 11.9774 12.0519 12.0763 13.2924 13.2972 13.8750 13.9160 14.0201 14.0615 14.3911 14.4013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 2175 PWs) bands (ev): -67.0148 -67.0148 -67.0117 -67.0117 -36.6572 -36.6508 -36.6408 -36.6389 -35.4197 -35.4101 -35.3965 -35.3926 -35.3705 -35.3684 -35.3582 -35.3578 -2.7022 -2.6951 -2.2018 -2.1810 6.4461 6.4497 6.7928 6.8095 7.6034 7.6109 7.8168 7.8279 8.2143 8.2163 8.4990 8.5031 10.8566 10.8968 11.3790 11.4173 12.0093 12.0226 12.3694 12.3949 12.5046 12.5330 12.7409 12.7817 13.2239 13.2888 13.8544 13.8810 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 0.9530 0.7559 0.0010 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1221 ( 2169 PWs) bands (ev): -67.0145 -67.0145 -67.0119 -67.0119 -36.6556 -36.6499 -36.6418 -36.6406 -35.4178 -35.4097 -35.3989 -35.3963 -35.3681 -35.3664 -35.3582 -35.3581 -2.6438 -2.6390 -2.2378 -2.2199 6.3502 6.3538 6.5707 6.5842 7.6490 7.6550 7.8142 7.8235 8.2214 8.2258 8.4492 8.4552 11.0646 11.0952 11.7022 11.7400 12.0433 12.0579 12.2992 12.3140 12.4343 12.4539 12.9098 12.9495 13.3016 13.3553 13.9143 13.9409 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 0.9997 0.9992 0.1465 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2443 ( 2169 PWs) bands (ev): -67.0137 -67.0137 -67.0127 -67.0127 -36.6513 -36.6480 -36.6449 -36.6441 -35.4126 -35.4083 -35.4039 -35.4034 -35.3635 -35.3625 -35.3597 -35.3593 -2.4995 -2.4978 -2.3448 -2.3343 6.2116 6.2133 6.2761 6.2817 7.7239 7.7298 7.7857 7.7947 8.2448 8.2539 8.3327 8.3415 11.4988 11.5208 11.8959 11.9180 12.0775 12.1038 12.1969 12.2194 12.6997 12.7122 13.0193 13.0601 13.6135 13.6502 14.0555 14.0632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 2176 PWs) bands (ev): -67.0137 -67.0137 -67.0116 -67.0116 -36.6564 -36.6528 -36.6441 -36.6436 -35.4141 -35.4127 -35.4001 -35.4001 -35.3741 -35.3719 -35.3612 -35.3611 -2.5202 -2.5161 -2.1914 -2.1850 6.5273 6.5310 6.5948 6.5997 7.6937 7.7080 7.7987 7.7997 8.4100 8.4139 8.5632 8.5675 11.1756 11.2132 11.3366 11.3633 11.9931 12.0057 12.1540 12.1648 12.3867 12.3960 12.4726 12.4796 13.3382 13.3699 13.4688 13.4918 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 0.8500 0.7410 0.0102 0.0061 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1221 ( 2177 PWs) bands (ev): -67.0135 -67.0135 -67.0118 -67.0118 -36.6554 -36.6521 -36.6452 -36.6445 -35.4133 -35.4130 -35.4032 -35.4020 -35.3712 -35.3697 -35.3613 -35.3612 -2.4773 -2.4742 -2.2099 -2.2046 6.3863 6.3873 6.4565 6.4606 7.7192 7.7237 7.7927 7.7934 8.3904 8.3916 8.5143 8.5220 11.4097 11.4513 11.5237 11.5333 12.1102 12.1219 12.1805 12.1895 12.4124 12.4129 12.5115 12.5306 13.2460 13.2595 13.6810 13.7152 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 0.4625 0.4527 0.0006 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2443 ( 2169 PWs) bands (ev): -67.0130 -67.0130 -67.0123 -67.0123 -36.6526 -36.6505 -36.6478 -36.6467 -35.4125 -35.4114 -35.4080 -35.4061 -35.3661 -35.3655 -35.3626 -35.3624 -2.3749 -2.3742 -2.2719 -2.2693 6.1952 6.1953 6.2298 6.2316 7.7665 7.7715 7.7969 7.8016 8.3591 8.3650 8.4086 8.4190 11.6995 11.7127 11.7672 11.7741 12.2209 12.2424 12.3240 12.3459 12.4638 12.4683 12.6027 12.6198 13.4191 13.4512 13.9855 14.0211 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 0.9982 0.9913 0.0193 0.0139 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 2151 PWs) bands (ev): -67.0149 -67.0149 -67.0116 -67.0116 -36.6576 -36.6501 -36.6400 -36.6380 -35.4196 -35.4092 -35.3933 -35.3898 -35.3712 -35.3690 -35.3593 -35.3587 -2.7376 -2.7302 -2.2069 -2.1833 6.6284 6.6325 6.8550 6.8668 7.7256 7.7356 7.7733 7.7902 7.8809 7.8850 8.4707 8.4711 10.8828 10.8857 11.2535 11.3138 12.0583 12.0640 12.3540 12.3854 12.4822 12.5128 12.6547 12.7030 13.2342 13.3112 14.0907 14.1042 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 0.9843 0.8620 0.0050 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1221 ( 2169 PWs) bands (ev): -67.0146 -67.0146 -67.0120 -67.0120 -36.6559 -36.6493 -36.6409 -36.6398 -35.4175 -35.4088 -35.3961 -35.3939 -35.3686 -35.3669 -35.3592 -35.3589 -2.6765 -2.6716 -2.2461 -2.2258 6.5336 6.5372 6.6547 6.6647 7.5997 7.6088 7.6663 7.6714 8.1219 8.1341 8.4464 8.4504 11.0623 11.0660 11.6124 11.6754 12.0890 12.0938 12.2871 12.3048 12.4004 12.4172 12.8395 12.8844 13.3522 13.4183 14.0448 14.0524 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 0.9999 0.9996 0.6744 0.3758 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2443 ( 2175 PWs) bands (ev): -67.0138 -67.0138 -67.0128 -67.0128 -36.6514 -36.6478 -36.6439 -36.6432 -35.4117 -35.4073 -35.4017 -35.4013 -35.3640 -35.3630 -35.3604 -35.3601 -2.5254 -2.5231 -2.3611 -2.3491 6.3697 6.3717 6.3870 6.3904 7.5615 7.5643 7.5931 7.5958 8.2743 8.2845 8.3701 8.3782 11.4650 11.4697 11.8781 11.8881 12.0588 12.0918 12.1915 12.2145 12.7616 12.7643 13.0670 13.1067 13.6061 13.6389 13.8961 13.9050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 2176 PWs) bands (ev): -67.0133 -67.0133 -67.0116 -67.0116 -36.6580 -36.6511 -36.6461 -36.6445 -35.4138 -35.4064 -35.4008 -35.3968 -35.3786 -35.3758 -35.3657 -35.3654 -2.4650 -2.4543 -2.2026 -2.1861 6.7749 6.7847 6.8862 6.8959 7.6095 7.6128 7.6916 7.7138 8.2646 8.2726 8.4762 8.4820 11.0062 11.0291 11.2120 11.2545 11.6590 11.7131 11.9020 11.9060 12.4698 12.4959 12.6797 12.7096 13.4921 13.5474 13.7187 13.7438 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 0.0125 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1221 ( 2174 PWs) bands (ev): -67.0131 -67.0131 -67.0118 -67.0118 -36.6570 -36.6510 -36.6465 -36.6453 -35.4132 -35.4079 -35.4033 -35.3997 -35.3747 -35.3730 -35.3657 -35.3655 -2.4272 -2.4188 -2.2138 -2.2000 6.6671 6.6760 6.7463 6.7563 7.4789 7.4895 7.5666 7.5774 8.3968 8.4055 8.5159 8.5198 11.1391 11.1579 11.5291 11.5383 11.8254 11.8596 11.9278 11.9690 12.5270 12.5544 12.6618 12.6883 13.4042 13.4453 13.7661 13.7859 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2443 ( 2178 PWs) bands (ev): -67.0127 -67.0127 -67.0122 -67.0122 -36.6544 -36.6517 -36.6474 -36.6468 -35.4122 -35.4105 -35.4057 -35.4035 -35.3693 -35.3686 -35.3664 -35.3662 -2.3386 -2.3368 -2.2562 -2.2494 6.4816 6.4876 6.5059 6.5123 7.4113 7.4166 7.4546 7.4607 8.4965 8.5033 8.5288 8.5346 11.3631 11.3751 11.5697 11.5814 12.2670 12.2897 12.4063 12.4378 12.5659 12.5753 12.6677 12.6906 13.3116 13.3321 13.5945 13.6134 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 0.9999 0.5740 0.1167 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2187 PWs) bands (ev): -67.0122 -67.0122 -67.0122 -67.0122 -36.6583 -36.6501 -36.6479 -36.6479 -35.4092 -35.4026 -35.4026 -35.3996 -35.3813 -35.3813 -35.3693 -35.3693 -2.3052 -2.2784 -2.2704 -2.2704 6.9846 6.9846 7.1604 7.1604 7.4937 7.5207 7.5207 7.5267 8.3512 8.3604 8.3604 8.3684 11.0102 11.0102 11.2286 11.2977 11.2977 11.3297 11.5309 11.5309 12.5447 12.5447 13.3949 13.3949 13.5697 13.5697 13.6081 13.6425 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1221 ( 2181 PWs) bands (ev): -67.0122 -67.0122 -67.0122 -67.0122 -36.6576 -36.6510 -36.6480 -36.6480 -35.4081 -35.4067 -35.4067 -35.4004 -35.3770 -35.3770 -35.3694 -35.3694 -2.2899 -2.2681 -2.2576 -2.2576 7.0001 7.0001 7.1429 7.1429 7.1853 7.2069 7.2069 7.2084 8.5019 8.5119 8.5119 8.5173 11.0442 11.0442 11.4672 11.4672 11.5708 11.6400 11.6400 11.6674 12.6316 12.6316 13.3146 13.3146 13.4418 13.4418 13.4556 13.5063 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2443 ( 2193 PWs) bands (ev): -67.0122 -67.0122 -67.0122 -67.0122 -36.6557 -36.6532 -36.6480 -36.6480 -35.4117 -35.4117 -35.4055 -35.4026 -35.3717 -35.3717 -35.3697 -35.3697 -2.2621 -2.2537 -2.2366 -2.2366 6.8344 6.8425 6.8472 6.8472 7.0405 7.0405 7.1013 7.1013 8.6194 8.6251 8.6255 8.6255 11.1448 11.1448 11.3224 11.3224 12.2564 12.3233 12.3233 12.3288 12.8465 12.8465 13.0923 13.0923 13.1173 13.1312 13.1312 13.1740 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 0.9983 0.9983 0.9975 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.4103 ev ! total energy = -461.38523725 Ry Harris-Foulkes estimate = -461.38523648 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -235.44483222 Ry hartree contribution = 135.45957772 Ry xc contribution = -60.89248753 Ry ewald contribution = -300.50722421 Ry smearing contrib. (-TS) = -0.00027100 Ry convergence has been achieved in 12 iterations Writing output data file MnN.save init_run : 5.33s CPU 21.90s WALL ( 1 calls) electrons : 74.43s CPU 77.77s WALL ( 1 calls) Called by init_run: wfcinit : 1.89s CPU 2.69s WALL ( 1 calls) potinit : 0.74s CPU 2.60s WALL ( 1 calls) Called by electrons: c_bands : 62.36s CPU 63.29s WALL ( 12 calls) sum_band : 8.36s CPU 8.71s WALL ( 12 calls) v_of_rho : 0.51s CPU 1.71s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.49s CPU 1.07s WALL ( 13 calls) newd : 2.82s CPU 3.29s WALL ( 13 calls) mix_rho : 0.56s CPU 1.46s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.13s WALL ( 900 calls) cegterg : 60.46s CPU 60.75s WALL ( 432 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.97s WALL ( 432 calls) addusdens : 1.07s CPU 1.06s WALL ( 12 calls) Called by *egterg: h_psi : 26.82s CPU 27.78s WALL ( 1882 calls) s_psi : 3.02s CPU 3.25s WALL ( 1882 calls) g_psi : 0.03s CPU 0.05s WALL ( 1414 calls) cdiaghg : 20.11s CPU 20.01s WALL ( 1846 calls) cegterg:over : 5.14s CPU 4.66s WALL ( 1414 calls) cegterg:upda : 0.35s CPU 0.88s WALL ( 1414 calls) cegterg:last : 0.18s CPU 0.33s WALL ( 433 calls) Called by h_psi: h_psi:vloc : 20.38s CPU 21.00s WALL ( 1882 calls) h_psi:vnl : 6.41s CPU 6.69s WALL ( 1882 calls) add_vuspsi : 1.68s CPU 2.31s WALL ( 1882 calls) General routines calbec : 6.29s CPU 5.76s WALL ( 2314 calls) fft : 1.15s CPU 1.79s WALL ( 387 calls) ffts : 0.04s CPU 0.14s WALL ( 100 calls) fftw : 22.51s CPU 22.90s WALL ( 263840 calls) interpolate : 0.13s CPU 0.26s WALL ( 100 calls) Parallel routines fft_scatter : 16.23s CPU 16.92s WALL ( 264327 calls) PWSCF : 1m25.60s CPU 2m15.92s WALL This run was terminated on: 23:11: 0 26Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=