Program PWSCF v.5.1.1 starts on 3Nov2015 at 4:46:33 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 34 9 3 4352 639 103 Max 35 10 4 4383 674 117 Sum 1675 475 151 209845 31725 5341 bravais-lattice index = 14 lattice parameter (alat) = 5.5205 a.u. unit-cell volume = 546.4760 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 78.00 number of Kohn-Sham states= 94 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)= 5.520457 celldm(2)= 1.000000 celldm(3)= 3.750727 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 3.750727 ) 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 0.266615 ) 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 W read from file: /home/autes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f 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 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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) W 14.00 183.84000 W( 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 ) ( -1.8753637 ) 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 ) ( -1.8753637 ) 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 ) ( -1.8753637 ) 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 ) ( -1.8753637 ) 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 ) ( -1.8753637 ) 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 ) ( -1.8753637 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0888716), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0888716), wk = 0.0493827 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0888716), wk = 0.0493827 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0888716), wk = 0.0493827 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0888716), wk = 0.0493827 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0888716), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0888716), wk = 0.0987654 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0888716), wk = 0.0987654 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0888716), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0888716), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0888716), wk = 0.0987654 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0888716), wk = 0.0164609 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0493827 k( 5) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0493827 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0493827 k( 9) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0493827 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0987654 k( 15) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0987654 k( 17) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0987654 k( 23) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 Dense grid: 209845 G-vectors FFT dimensions: ( 50, 50, 192) Smooth grid: 31725 G-vectors FFT dimensions: ( 27, 27, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 174, 94) NL pseudopotentials 0.25 Mb ( 87, 192) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4379) G-vector shells 0.02 Mb ( 2159) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 174, 376) Each subspace H/S matrix 2.16 Mb ( 376, 376) Each matrix 0.55 Mb ( 192, 2, 94) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 77.99784, renormalised to 78.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 49.4 secs per-process dynamical memory: 51.2 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 65.1 secs total energy = -817.85810953 Ry Harris-Foulkes estimate = -819.25201946 Ry estimated scf accuracy < 3.12586514 Ry iteration # 2 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 4.7 total cpu time spent up to now is 87.6 secs total energy = -816.74860352 Ry Harris-Foulkes estimate = -819.85253524 Ry estimated scf accuracy < 27.00780799 Ry iteration # 3 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.01E-03, avg # of iterations = 3.8 negative rho (up, down): 3.029E-02 0.000E+00 total cpu time spent up to now is 103.8 secs total energy = -818.62174815 Ry Harris-Foulkes estimate = -818.82374354 Ry estimated scf accuracy < 2.53591904 Ry iteration # 4 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 2.0 negative rho (up, down): 2.491E-03 0.000E+00 total cpu time spent up to now is 116.5 secs total energy = -817.71234960 Ry Harris-Foulkes estimate = -818.79875367 Ry estimated scf accuracy < 51.71715010 Ry iteration # 5 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 2.1 negative rho (up, down): 4.735E-04 0.000E+00 total cpu time spent up to now is 130.7 secs total energy = -818.44292831 Ry Harris-Foulkes estimate = -818.18494347 Ry estimated scf accuracy < 5.16465303 Ry iteration # 6 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.25E-03, avg # of iterations = 1.1 total cpu time spent up to now is 145.0 secs total energy = -818.56410682 Ry Harris-Foulkes estimate = -818.46568629 Ry estimated scf accuracy < 0.79491085 Ry iteration # 7 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 1.0 total cpu time spent up to now is 156.0 secs total energy = -818.62585226 Ry Harris-Foulkes estimate = -818.57417556 Ry estimated scf accuracy < 0.32906463 Ry iteration # 8 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 169.9 secs total energy = -818.64995333 Ry Harris-Foulkes estimate = -818.62847649 Ry estimated scf accuracy < 0.18624032 Ry iteration # 9 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 1.0 total cpu time spent up to now is 182.4 secs total energy = -818.66199237 Ry Harris-Foulkes estimate = -818.65071768 Ry estimated scf accuracy < 0.17776085 Ry iteration # 10 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 1.0 total cpu time spent up to now is 195.5 secs total energy = -818.66683207 Ry Harris-Foulkes estimate = -818.66244102 Ry estimated scf accuracy < 0.09223230 Ry iteration # 11 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.5 total cpu time spent up to now is 211.5 secs total energy = -818.66959863 Ry Harris-Foulkes estimate = -818.66708256 Ry estimated scf accuracy < 0.07048614 Ry iteration # 12 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.04E-05, avg # of iterations = 1.7 total cpu time spent up to now is 226.1 secs total energy = -818.67113973 Ry Harris-Foulkes estimate = -818.66969851 Ry estimated scf accuracy < 0.06633068 Ry iteration # 13 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.50E-05, avg # of iterations = 1.0 total cpu time spent up to now is 237.1 secs total energy = -818.67262965 Ry Harris-Foulkes estimate = -818.67118646 Ry estimated scf accuracy < 0.05761295 Ry iteration # 14 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 250.9 secs total energy = -818.67182572 Ry Harris-Foulkes estimate = -818.67265978 Ry estimated scf accuracy < 0.05222442 Ry iteration # 15 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 262.3 secs total energy = -818.67739641 Ry Harris-Foulkes estimate = -818.67230223 Ry estimated scf accuracy < 0.04172154 Ry iteration # 16 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.35E-05, avg # of iterations = 1.0 total cpu time spent up to now is 273.7 secs total energy = -818.68062021 Ry Harris-Foulkes estimate = -818.67756923 Ry estimated scf accuracy < 0.01245469 Ry iteration # 17 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.60E-05, avg # of iterations = 2.1 total cpu time spent up to now is 286.9 secs total energy = -818.68372429 Ry Harris-Foulkes estimate = -818.68068771 Ry estimated scf accuracy < 0.00414055 Ry iteration # 18 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.31E-06, avg # of iterations = 2.2 total cpu time spent up to now is 299.5 secs total energy = -818.68512931 Ry Harris-Foulkes estimate = -818.68375100 Ry estimated scf accuracy < 0.00317016 Ry iteration # 19 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.06E-06, avg # of iterations = 1.2 total cpu time spent up to now is 310.8 secs total energy = -818.68664796 Ry Harris-Foulkes estimate = -818.68515854 Ry estimated scf accuracy < 0.00114375 Ry iteration # 20 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.4 total cpu time spent up to now is 325.4 secs total energy = -818.68695160 Ry Harris-Foulkes estimate = -818.68668365 Ry estimated scf accuracy < 0.00301131 Ry iteration # 21 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 336.3 secs total energy = -818.68727157 Ry Harris-Foulkes estimate = -818.68695644 Ry estimated scf accuracy < 0.00174512 Ry iteration # 22 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 347.2 secs total energy = -818.68750712 Ry Harris-Foulkes estimate = -818.68727353 Ry estimated scf accuracy < 0.00126785 Ry iteration # 23 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 1.0 total cpu time spent up to now is 358.1 secs total energy = -818.68774280 Ry Harris-Foulkes estimate = -818.68750949 Ry estimated scf accuracy < 0.00072447 Ry iteration # 24 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 369.0 secs total energy = -818.68786892 Ry Harris-Foulkes estimate = -818.68774491 Ry estimated scf accuracy < 0.00124524 Ry iteration # 25 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 379.9 secs total energy = -818.68767630 Ry Harris-Foulkes estimate = -818.68787729 Ry estimated scf accuracy < 0.00374248 Ry iteration # 26 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-07, avg # of iterations = 1.1 total cpu time spent up to now is 390.9 secs total energy = -818.68778456 Ry Harris-Foulkes estimate = -818.68769085 Ry estimated scf accuracy < 0.00110896 Ry iteration # 27 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.29E-07, avg # of iterations = 1.0 total cpu time spent up to now is 401.8 secs total energy = -818.68796153 Ry Harris-Foulkes estimate = -818.68779091 Ry estimated scf accuracy < 0.00016132 Ry iteration # 28 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.07E-07, avg # of iterations = 1.0 total cpu time spent up to now is 413.8 secs total energy = -818.68806963 Ry Harris-Foulkes estimate = -818.68796220 Ry estimated scf accuracy < 0.00008252 Ry iteration # 29 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-07, avg # of iterations = 1.2 total cpu time spent up to now is 425.0 secs total energy = -818.68816851 Ry Harris-Foulkes estimate = -818.68807093 Ry estimated scf accuracy < 0.00000087 Ry iteration # 30 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.9 total cpu time spent up to now is 445.9 secs total energy = -818.68819838 Ry Harris-Foulkes estimate = -818.68816949 Ry estimated scf accuracy < 0.00006006 Ry iteration # 31 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 456.8 secs total energy = -818.68821166 Ry Harris-Foulkes estimate = -818.68819839 Ry estimated scf accuracy < 0.00006551 Ry iteration # 32 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.1 total cpu time spent up to now is 471.4 secs total energy = -818.68823180 Ry Harris-Foulkes estimate = -818.68821207 Ry estimated scf accuracy < 0.00000452 Ry iteration # 33 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 485.8 secs total energy = -818.68823978 Ry Harris-Foulkes estimate = -818.68823183 Ry estimated scf accuracy < 0.00001448 Ry iteration # 34 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 498.8 secs total energy = -818.68824378 Ry Harris-Foulkes estimate = -818.68823981 Ry estimated scf accuracy < 0.00000528 Ry iteration # 35 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.9 total cpu time spent up to now is 515.3 secs total energy = -818.68825373 Ry Harris-Foulkes estimate = -818.68824507 Ry estimated scf accuracy < 0.00007194 Ry iteration # 36 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.6 total cpu time spent up to now is 534.4 secs total energy = -818.68825449 Ry Harris-Foulkes estimate = -818.68825614 Ry estimated scf accuracy < 0.00004362 Ry iteration # 37 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 545.3 secs total energy = -818.68825110 Ry Harris-Foulkes estimate = -818.68825449 Ry estimated scf accuracy < 0.00004155 Ry iteration # 38 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.7 total cpu time spent up to now is 560.9 secs total energy = -818.68825494 Ry Harris-Foulkes estimate = -818.68825181 Ry estimated scf accuracy < 0.00000271 Ry iteration # 39 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 2.0 total cpu time spent up to now is 574.3 secs total energy = -818.68825541 Ry Harris-Foulkes estimate = -818.68825504 Ry estimated scf accuracy < 0.00000205 Ry iteration # 40 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 585.2 secs total energy = -818.68825569 Ry Harris-Foulkes estimate = -818.68825541 Ry estimated scf accuracy < 0.00000119 Ry iteration # 41 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 1.0 total cpu time spent up to now is 596.1 secs total energy = -818.68825615 Ry Harris-Foulkes estimate = -818.68825570 Ry estimated scf accuracy < 0.00000003 Ry iteration # 42 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 609.7 secs total energy = -818.68825623 Ry Harris-Foulkes estimate = -818.68825616 Ry estimated scf accuracy < 0.00000081 Ry iteration # 43 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 623.3 secs total energy = -818.68825635 Ry Harris-Foulkes estimate = -818.68825623 Ry estimated scf accuracy < 0.00000014 Ry iteration # 44 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 637.0 secs total energy = -818.68825652 Ry Harris-Foulkes estimate = -818.68825636 Ry estimated scf accuracy < 0.00000008 Ry iteration # 45 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 2.0 total cpu time spent up to now is 650.4 secs total energy = -818.68825655 Ry Harris-Foulkes estimate = -818.68825652 Ry estimated scf accuracy < 0.00000007 Ry iteration # 46 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 1.0 total cpu time spent up to now is 661.3 secs total energy = -818.68825657 Ry Harris-Foulkes estimate = -818.68825655 Ry estimated scf accuracy < 0.00000008 Ry iteration # 47 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 1.0 total cpu time spent up to now is 672.2 secs total energy = -818.68825658 Ry Harris-Foulkes estimate = -818.68825657 Ry estimated scf accuracy < 0.00000005 Ry iteration # 48 ecut= 57.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 1.2 total cpu time spent up to now is 683.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4045 PWs) bands (ev): -61.0772 -61.0772 -61.0772 -61.0772 -57.1335 -57.1335 -57.1334 -57.1334 -30.6841 -30.6841 -30.6837 -30.6837 -29.4557 -29.4557 -29.4548 -29.4548 -29.3855 -29.3855 -29.3854 -29.3854 -28.4836 -28.4836 -28.4824 -28.4824 -18.8872 -18.8872 -18.8853 -18.8853 -18.5765 -18.5765 -18.5765 -18.5765 -0.7656 -0.7656 -0.6442 -0.6442 2.6156 2.6156 2.8906 2.8906 8.6541 8.6541 9.2887 9.2887 10.3266 10.3266 10.3634 10.3634 10.4581 10.4581 10.4950 10.4950 12.6474 12.6474 13.6443 13.6443 14.6442 14.6442 14.6446 14.6446 14.8142 14.8142 14.8217 14.8217 16.3846 16.3846 16.4113 16.4113 16.5149 16.5149 16.7090 16.7090 16.7866 16.7866 17.2348 17.2348 18.3656 18.3656 18.3909 18.3909 18.4357 18.4357 18.5103 18.5103 18.5162 18.5162 18.5527 18.5527 18.9527 18.9527 19.1559 19.1559 19.1688 19.1688 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.9710 0.9710 0.5560 0.5560 0.0052 0.0052 0.0034 0.0034 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0889 ( 4010 PWs) bands (ev): -61.0771 -61.0771 -61.0771 -61.0771 -57.1335 -57.1335 -57.1334 -57.1334 -30.6840 -30.6840 -30.6838 -30.6838 -29.4555 -29.4555 -29.4550 -29.4550 -29.3855 -29.3855 -29.3855 -29.3855 -28.4832 -28.4832 -28.4827 -28.4827 -18.8867 -18.8867 -18.8858 -18.8858 -18.5765 -18.5765 -18.5764 -18.5764 -0.7365 -0.7365 -0.6758 -0.6758 2.6841 2.6841 2.8214 2.8214 8.7965 8.7965 9.1103 9.1103 10.3357 10.3357 10.3541 10.3541 10.4672 10.4672 10.4856 10.4856 12.9086 12.9086 13.4030 13.4030 14.6864 14.6864 14.6876 14.6876 14.7711 14.7711 14.7762 14.7762 16.4268 16.4268 16.4731 16.4731 16.5010 16.5010 16.6192 16.6192 16.8195 16.8195 17.0289 17.0289 18.3916 18.3916 18.4129 18.4129 18.4343 18.4343 18.4854 18.4854 18.6932 18.6932 18.7028 18.7028 18.9755 18.9755 19.0155 19.0155 19.3568 19.3568 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9696 0.9696 0.8699 0.8699 0.5802 0.5802 0.0313 0.0313 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 ( 4001 PWs) bands (ev): -61.0755 -61.0755 -61.0755 -61.0755 -57.1264 -57.1263 -57.1263 -57.1263 -30.6910 -30.6907 -30.6861 -30.6858 -29.4632 -29.4624 -29.4528 -29.4521 -29.3952 -29.3952 -29.3946 -29.3946 -28.5051 -28.5042 -28.5035 -28.5025 -18.9100 -18.9083 -18.8946 -18.8930 -18.6609 -18.6608 -18.6581 -18.6581 -0.5545 -0.4580 -0.4469 -0.3414 2.5033 2.5999 2.7275 2.8167 8.8977 8.9019 9.4141 9.4447 10.0879 10.0944 10.2937 10.3139 10.5408 10.5581 10.5910 10.6017 12.9345 13.0035 13.2771 13.2964 14.1551 14.2380 14.3160 14.3338 14.3672 14.4009 14.5029 14.5436 16.2126 16.2175 16.3347 16.3783 16.6648 16.7005 16.7607 16.8727 16.9480 16.9708 17.2278 17.2283 18.2490 18.2576 18.3470 18.3761 18.4666 18.5153 18.6090 18.6160 18.7081 18.7753 18.9799 18.9811 19.1673 19.2173 19.2936 19.3134 19.3375 19.3439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9901 0.1142 0.0036 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 0.0889 ( 4012 PWs) bands (ev): -61.0755 -61.0755 -61.0755 -61.0755 -57.1264 -57.1264 -57.1263 -57.1263 -30.6909 -30.6907 -30.6860 -30.6859 -29.4630 -29.4626 -29.4527 -29.4523 -29.3952 -29.3952 -29.3946 -29.3946 -28.5049 -28.5044 -28.5033 -28.5027 -18.9096 -18.9087 -18.8942 -18.8934 -18.6609 -18.6609 -18.6581 -18.6581 -0.5286 -0.4749 -0.4301 -0.3719 2.5599 2.6544 2.6719 2.7627 9.0071 9.0148 9.2578 9.2766 10.1672 10.1732 10.2597 10.2768 10.5531 10.5689 10.5782 10.5907 13.0322 13.0917 13.2039 13.2385 14.1869 14.2692 14.2731 14.3404 14.3868 14.4062 14.4587 14.4963 16.2730 16.2855 16.3390 16.3832 16.7048 16.7236 16.7617 16.8038 16.9174 16.9285 17.0203 17.0554 18.3473 18.3528 18.4222 18.4488 18.4715 18.4862 18.5791 18.5971 18.8096 18.8258 18.9645 19.0168 19.0625 19.1004 19.1813 19.2095 19.6900 19.7189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9988 0.9982 0.7715 0.3236 0.0828 0.0296 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 0.2566-0.0000 ( 3993 PWs) bands (ev): -61.0714 -61.0714 -61.0714 -61.0713 -57.1084 -57.1083 -57.1083 -57.1083 -30.7039 -30.7037 -30.6964 -30.6962 -29.4759 -29.4754 -29.4570 -29.4567 -29.4176 -29.4176 -29.4141 -29.4141 -28.5589 -28.5586 -28.5561 -28.5556 -19.0282 -19.0277 -19.0013 -19.0010 -18.7881 -18.7876 -18.7798 -18.7794 -0.0004 0.0674 0.1819 0.2629 2.3781 2.4929 2.5494 2.6534 9.2827 9.3512 9.5324 9.6639 10.1317 10.1521 10.2757 10.3264 10.7962 10.8300 10.8458 10.8770 11.9151 11.9987 12.2190 12.3015 13.9018 13.9822 14.1055 14.1888 14.2539 14.3178 14.3275 14.3643 15.7027 15.7344 16.0148 16.0374 16.7705 16.8624 17.1297 17.1560 17.2639 17.3116 17.3787 17.4441 18.2258 18.2490 18.3393 18.3728 18.5657 18.7043 18.7252 18.7462 18.9587 19.0692 19.5107 19.5724 19.7444 19.7639 19.8081 19.8084 19.8840 19.9398 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9922 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0889 ( 3972 PWs) bands (ev): -61.0714 -61.0714 -61.0713 -61.0713 -57.1083 -57.1083 -57.1083 -57.1083 -30.7039 -30.7038 -30.6964 -30.6963 -29.4757 -29.4755 -29.4569 -29.4568 -29.4176 -29.4176 -29.4141 -29.4141 -28.5588 -28.5586 -28.5560 -28.5557 -19.0280 -19.0278 -19.0012 -19.0010 -18.7879 -18.7877 -18.7797 -18.7795 0.0161 0.0500 0.2015 0.2419 2.4074 2.4648 2.5758 2.6278 9.3380 9.4160 9.4613 9.5672 10.1892 10.1963 10.2494 10.2885 10.8081 10.8329 10.8414 10.8649 11.9913 12.0745 12.1428 12.2256 13.9522 14.0330 14.0542 14.1365 14.2680 14.3002 14.3323 14.3524 15.7992 15.8221 15.9684 15.9710 16.8108 16.8906 16.9970 17.0425 17.2882 17.3396 17.3470 17.4069 18.3754 18.3849 18.4612 18.4749 18.5754 18.6309 18.6393 18.6776 19.0300 19.0324 19.1854 19.2968 19.7453 19.7806 19.8040 19.8472 20.2465 20.2496 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9906 0.9812 0.1613 0.0657 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3960 PWs) bands (ev): -61.0667 -61.0667 -61.0666 -61.0666 -57.0878 -57.0878 -57.0878 -57.0877 -30.7173 -30.7172 -30.7106 -30.7106 -29.4922 -29.4918 -29.4754 -29.4747 -29.4331 -29.4330 -29.4299 -29.4299 -28.6211 -28.6205 -28.6180 -28.6176 -19.2485 -19.2482 -19.2313 -19.2309 -18.8109 -18.8106 -18.8094 -18.8091 0.4115 0.4481 0.5775 0.6188 2.6055 2.7012 2.7382 2.8390 8.9915 9.0765 9.2795 9.3807 10.2334 10.3364 10.3737 10.4622 10.8629 10.8896 10.9190 10.9514 11.7392 11.9983 12.0271 12.2557 13.7422 13.7459 13.9247 13.9314 14.0311 14.1196 14.2679 14.3446 15.2228 15.2339 15.8815 15.8921 17.0411 17.0747 17.3399 17.3890 17.8454 17.8671 17.9675 18.0091 18.2136 18.2278 18.5184 18.5649 18.6880 18.8042 18.8324 18.8756 18.9961 19.0336 19.7322 19.7751 20.0048 20.1096 20.1643 20.2544 20.3548 20.4221 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0029 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0889 ( 3966 PWs) bands (ev): -61.0667 -61.0667 -61.0666 -61.0666 -57.0878 -57.0878 -57.0878 -57.0877 -30.7173 -30.7173 -30.7106 -30.7106 -29.4921 -29.4919 -29.4752 -29.4749 -29.4331 -29.4330 -29.4299 -29.4299 -28.6209 -28.6206 -28.6179 -28.6177 -19.2484 -19.2483 -19.2312 -19.2310 -18.8108 -18.8107 -18.8093 -18.8091 0.4204 0.4387 0.5875 0.6082 2.6295 2.6773 2.7633 2.8137 9.0590 9.1487 9.2023 9.3004 10.2612 10.3121 10.3946 10.4384 10.8765 10.9044 10.9047 10.9353 11.8122 11.9553 12.0619 12.1900 13.7923 13.7930 13.8819 13.8881 14.0880 14.1720 14.2066 14.2850 15.3725 15.3785 15.6982 15.7029 17.1026 17.1362 17.2433 17.2831 17.8860 17.9126 17.9473 17.9823 18.4401 18.4452 18.5690 18.6247 18.6907 18.7360 18.7499 18.7674 19.0648 19.1111 19.4111 19.4648 20.1183 20.1688 20.2342 20.2465 20.5151 20.5416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4740 0.3826 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 3958 PWs) bands (ev): -61.0636 -61.0636 -61.0636 -61.0636 -57.0743 -57.0743 -57.0743 -57.0743 -30.7247 -30.7246 -30.7220 -30.7220 -29.5023 -29.5016 -29.4961 -29.4953 -29.4376 -29.4375 -29.4369 -29.4369 -28.6615 -28.6605 -28.6601 -28.6593 -19.3964 -19.3959 -19.3905 -19.3900 -18.8113 -18.8112 -18.8111 -18.8109 0.4947 0.5265 0.5492 0.5804 3.1453 3.1767 3.2288 3.2695 8.3109 8.3440 8.4694 8.5073 10.6064 10.6820 10.7004 10.7451 10.8287 10.8616 10.9117 10.9195 12.3195 12.5832 12.5890 12.8568 13.0692 13.1763 13.2331 13.4190 14.3170 14.3516 14.6000 14.6329 15.0191 15.0269 15.7025 15.7055 17.5353 17.5599 17.6570 17.6854 18.2254 18.2523 18.2755 18.3271 18.3551 18.3671 18.6772 18.7272 18.7390 18.7750 18.8978 19.0378 19.0702 19.0807 19.3323 19.3696 20.1997 20.2358 20.3169 20.3282 20.7287 20.7455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9979 0.9949 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0889 ( 3962 PWs) bands (ev): -61.0636 -61.0636 -61.0636 -61.0636 -57.0743 -57.0743 -57.0743 -57.0743 -30.7247 -30.7246 -30.7220 -30.7220 -29.5021 -29.5018 -29.4959 -29.4955 -29.4376 -29.4376 -29.4369 -29.4369 -28.6613 -28.6608 -28.6599 -28.6595 -19.3963 -19.3960 -19.3904 -19.3901 -18.8113 -18.8111 -18.8111 -18.8110 0.5025 0.5184 0.5568 0.5725 3.1661 3.1997 3.2078 3.2461 8.3497 8.3842 8.4289 8.4658 10.6321 10.6791 10.7029 10.7358 10.8492 10.8720 10.8908 10.9027 12.3590 12.4822 12.6198 12.7334 13.1645 13.2268 13.2688 13.3818 14.3860 14.4199 14.5273 14.5603 15.1717 15.1752 15.5095 15.5115 17.5710 17.5939 17.6315 17.6566 18.2869 18.2960 18.3294 18.3482 18.4183 18.4373 18.6233 18.6567 18.8094 18.8100 18.9585 18.9853 19.0275 19.0894 19.2359 19.2403 20.2330 20.2600 20.2966 20.3005 20.7740 20.7916 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9987 0.8182 0.5267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 3973 PWs) bands (ev): -61.0726 -61.0726 -61.0726 -61.0725 -57.1138 -57.1138 -57.1138 -57.1137 -30.7002 -30.6999 -30.6930 -30.6928 -29.4716 -29.4710 -29.4545 -29.4542 -29.4115 -29.4114 -29.4094 -29.4094 -28.5425 -28.5421 -28.5399 -28.5392 -18.9741 -18.9732 -18.9470 -18.9462 -18.7731 -18.7728 -18.7641 -18.7638 -0.1535 -0.0736 0.0136 0.1073 2.3893 2.5249 2.5562 2.6782 9.2931 9.3436 9.4557 9.5397 10.0683 10.1123 10.2444 10.2559 10.6996 10.7489 10.7734 10.8114 12.4454 12.4489 12.5152 12.5580 13.6932 13.6932 13.8835 13.8973 14.4131 14.4772 14.5442 14.5498 16.0842 16.0919 16.2507 16.2849 16.4785 16.5094 16.9643 17.0014 17.1656 17.2206 17.2879 17.3879 18.2216 18.2302 18.2891 18.2939 18.5784 18.5867 18.9808 18.9956 19.0981 19.1681 19.2367 19.2888 19.4574 19.4933 19.5753 19.6757 19.7102 19.7634 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0889 ( 3979 PWs) bands (ev): -61.0726 -61.0726 -61.0726 -61.0726 -57.1138 -57.1138 -57.1138 -57.1138 -30.7001 -30.7000 -30.6929 -30.6928 -29.4715 -29.4712 -29.4544 -29.4543 -29.4114 -29.4114 -29.4094 -29.4094 -28.5424 -28.5422 -28.5398 -28.5394 -18.9739 -18.9734 -18.9468 -18.9464 -18.7731 -18.7729 -18.7640 -18.7639 -0.1340 -0.0940 0.0359 0.0828 2.4250 2.4942 2.5848 2.6472 9.3286 9.3786 9.4185 9.4843 10.1174 10.1480 10.2095 10.2248 10.7167 10.7488 10.7704 10.7969 12.4526 12.4538 12.5241 12.5461 13.6841 13.6850 13.8778 13.8843 14.4409 14.4718 14.5538 14.5562 16.1456 16.1485 16.2347 16.2576 16.5513 16.5633 16.7951 16.8271 17.1790 17.2366 17.2647 17.3375 18.3370 18.3422 18.4064 18.4159 18.5658 18.5895 18.7813 18.8353 19.1613 19.1691 19.2233 19.2651 19.3548 19.4146 19.4852 19.5045 20.1405 20.1409 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9992 0.9150 0.8422 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 3962 PWs) bands (ev): -61.0682 -61.0682 -61.0682 -61.0682 -57.0945 -57.0945 -57.0945 -57.0945 -30.7131 -30.7130 -30.7054 -30.7054 -29.4846 -29.4844 -29.4647 -29.4644 -29.4317 -29.4317 -29.4282 -29.4282 -28.6005 -28.6003 -28.5969 -28.5967 -19.1522 -19.1520 -19.1309 -19.1307 -18.8331 -18.8326 -18.8296 -18.8292 0.3551 0.3849 0.5736 0.6113 2.4184 2.4675 2.6178 2.6640 9.3193 9.3883 9.6020 9.7148 10.2408 10.2848 10.3213 10.3650 10.8477 10.9093 10.9814 11.0423 11.5588 11.6599 11.7846 11.8650 13.4110 13.4493 13.6167 13.6587 14.3601 14.4567 14.5238 14.6477 15.7383 15.8064 16.0768 16.1295 16.5259 16.5918 17.0212 17.0653 17.5781 17.6111 17.8993 17.9519 18.2175 18.2317 18.3692 18.3918 18.7842 18.8132 18.9175 19.0012 19.2888 19.3697 19.5857 19.6875 19.8261 19.9570 20.0377 20.0851 20.3147 20.3665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9940 0.9692 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0889 ( 3972 PWs) bands (ev): -61.0682 -61.0682 -61.0682 -61.0682 -57.0945 -57.0945 -57.0945 -57.0945 -30.7131 -30.7130 -30.7054 -30.7054 -29.4846 -29.4845 -29.4647 -29.4645 -29.4317 -29.4317 -29.4282 -29.4282 -28.6004 -28.6003 -28.5969 -28.5967 -19.1521 -19.1521 -19.1309 -19.1308 -18.8330 -18.8328 -18.8295 -18.8293 0.3625 0.3775 0.5827 0.6016 2.4311 2.4557 2.6290 2.6522 9.3814 9.4564 9.5239 9.6193 10.2649 10.2934 10.3246 10.3529 10.8765 10.9192 10.9765 11.0181 11.6030 11.6697 11.7742 11.8303 13.4237 13.4432 13.6236 13.6452 14.4002 14.4804 14.5026 14.5960 15.8140 15.8779 15.9818 16.0361 16.6169 16.6733 16.8601 16.9052 17.6922 17.7313 17.8463 17.8950 18.3134 18.3394 18.4177 18.4419 18.7949 18.8297 18.8944 18.9519 19.3079 19.3533 19.4719 19.5175 19.8347 19.9215 19.9499 20.0156 20.5456 20.5781 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9993 0.8238 0.4424 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 3962 PWs) bands (ev): -61.0643 -61.0643 -61.0643 -61.0643 -57.0775 -57.0775 -57.0775 -57.0774 -30.7236 -30.7235 -30.7181 -30.7181 -29.4971 -29.4966 -29.4846 -29.4838 -29.4425 -29.4424 -29.4395 -29.4394 -28.6520 -28.6515 -28.6483 -28.6480 -19.3343 -19.3339 -19.3227 -19.3223 -18.8492 -18.8490 -18.8452 -18.8449 0.5611 0.5834 0.7165 0.7399 2.8336 2.8765 2.9832 3.0330 8.7792 8.8478 8.9568 9.0285 10.3907 10.4305 10.5472 10.5666 10.8131 10.8603 10.9545 11.0011 11.9912 12.1751 12.2353 12.3831 13.1534 13.2073 13.3605 13.4111 14.1836 14.2295 14.3868 14.4375 15.5252 15.5932 15.9142 15.9580 17.0498 17.0886 17.3591 17.4067 18.0014 18.0187 18.2882 18.3078 18.3439 18.3854 18.5082 18.5192 18.8324 18.9251 19.0201 19.0410 19.2725 19.3121 19.6163 19.6835 19.9003 19.9793 20.3221 20.3645 20.6598 20.6965 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9991 0.9806 0.0060 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0889 ( 3972 PWs) bands (ev): -61.0643 -61.0643 -61.0643 -61.0643 -57.0775 -57.0775 -57.0775 -57.0774 -30.7236 -30.7235 -30.7181 -30.7181 -29.4970 -29.4967 -29.4844 -29.4840 -29.4425 -29.4425 -29.4395 -29.4394 -28.6518 -28.6516 -28.6483 -28.6481 -19.3342 -19.3340 -19.3226 -19.3224 -18.8492 -18.8490 -18.8451 -18.8450 0.5670 0.5782 0.7217 0.7335 2.8483 2.8714 2.9900 3.0165 8.8198 8.8791 8.9238 8.9846 10.4279 10.4583 10.5179 10.5366 10.8211 10.8452 10.9651 10.9885 12.0349 12.1290 12.2626 12.3385 13.2010 13.2466 13.3212 13.3654 14.2137 14.2392 14.4238 14.4540 15.5753 15.6443 15.7732 15.8290 17.1252 17.1630 17.2825 17.3244 18.1137 18.1248 18.2691 18.2929 18.4230 18.4366 18.5051 18.5233 18.8232 18.8901 18.9463 18.9586 19.3266 19.3659 19.4849 19.5242 20.0685 20.1134 20.2570 20.2951 20.6983 20.7296 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7600 0.5386 0.0075 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 3974 PWs) bands (ev): -61.0628 -61.0628 -61.0628 -61.0628 -57.0707 -57.0707 -57.0707 -57.0707 -30.7270 -30.7270 -30.7241 -30.7240 -29.5004 -29.4996 -29.4963 -29.4955 -29.4459 -29.4459 -29.4423 -29.4422 -28.6721 -28.6719 -28.6689 -28.6687 -19.4050 -19.4049 -19.3996 -19.3994 -18.8529 -18.8527 -18.8482 -18.8479 0.5865 0.5914 0.6927 0.6984 3.1481 3.1534 3.2710 3.2766 8.3981 8.4512 8.5351 8.5841 10.5369 10.5501 10.6730 10.7314 10.8483 10.9251 10.9648 10.9735 12.3879 12.5350 12.6608 12.7621 12.9252 12.9633 13.0049 13.1016 14.2344 14.2450 14.4560 14.4630 15.4736 15.5314 15.7596 15.7994 17.3985 17.4326 17.6088 17.6322 18.1308 18.1858 18.2993 18.3032 18.5082 18.5618 18.6033 18.6170 18.9700 19.0119 19.0347 19.0750 19.3101 19.3221 19.3607 19.3992 20.1035 20.2098 20.2174 20.2254 20.6506 20.6819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0060 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0889 ( 3959 PWs) bands (ev): -61.0628 -61.0628 -61.0628 -61.0628 -57.0707 -57.0707 -57.0707 -57.0707 -30.7270 -30.7270 -30.7240 -30.7240 -29.5002 -29.4998 -29.4961 -29.4957 -29.4459 -29.4459 -29.4423 -29.4422 -28.6720 -28.6719 -28.6689 -28.6688 -19.4050 -19.4049 -19.3996 -19.3995 -18.8528 -18.8527 -18.8481 -18.8480 0.5886 0.5911 0.6930 0.6960 3.1541 3.1571 3.2674 3.2704 8.4264 8.4654 8.5180 8.5550 10.5504 10.5560 10.6793 10.7095 10.8676 10.9060 10.9690 10.9733 12.4325 12.5190 12.6458 12.7076 12.9370 12.9552 13.0204 13.0694 14.2717 14.2737 14.4999 14.5089 15.4889 15.5510 15.6451 15.6963 17.4577 17.4876 17.5667 17.5930 18.2059 18.2504 18.3087 18.3175 18.5282 18.5508 18.6064 18.6153 18.9596 18.9717 19.0051 19.0170 19.3128 19.3179 19.3521 19.3718 20.1581 20.2100 20.2316 20.2422 20.6544 20.6709 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0014 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 3977 PWs) bands (ev): -61.0647 -61.0646 -61.0646 -61.0646 -57.0787 -57.0787 -57.0787 -57.0787 -30.7231 -30.7230 -30.7164 -30.7164 -29.4918 -29.4916 -29.4751 -29.4747 -29.4484 -29.4482 -29.4449 -29.4447 -28.6478 -28.6476 -28.6432 -28.6431 -19.2860 -19.2858 -19.2724 -19.2721 -18.8901 -18.8899 -18.8870 -18.8867 0.6492 0.6542 0.8768 0.8817 2.6309 2.6448 2.8457 2.8623 9.1956 9.2253 9.3755 9.3881 10.3681 10.3938 10.5172 10.5398 10.8684 10.9033 11.1004 11.1532 11.4972 11.5439 11.6497 11.6852 13.1511 13.1647 13.3283 13.3368 14.2315 14.3490 14.3952 14.4998 16.1275 16.1515 16.2942 16.3401 16.4498 16.4761 16.9818 16.9903 17.8281 17.8608 18.3022 18.3233 18.3363 18.3578 18.5289 18.5468 18.8322 18.8743 19.0640 19.0901 19.5266 19.5661 19.7246 19.7574 20.0419 20.0893 20.2752 20.3270 20.7066 20.7226 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9995 0.9974 0.0013 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0889 ( 3974 PWs) bands (ev): -61.0647 -61.0646 -61.0646 -61.0646 -57.0787 -57.0787 -57.0787 -57.0787 -30.7230 -30.7230 -30.7164 -30.7164 -29.4918 -29.4916 -29.4750 -29.4748 -29.4484 -29.4483 -29.4448 -29.4447 -28.6478 -28.6477 -28.6432 -28.6431 -19.2860 -19.2858 -19.2724 -19.2722 -18.8901 -18.8900 -18.8869 -18.8868 0.6505 0.6530 0.8780 0.8804 2.6347 2.6417 2.8494 2.8578 9.2277 9.2476 9.3479 9.3593 10.3886 10.4069 10.4925 10.5096 10.8773 10.8947 11.1159 11.1418 11.5382 11.5778 11.6218 11.6557 13.1558 13.1628 13.3357 13.3395 14.2650 14.3303 14.4066 14.4657 16.1248 16.1502 16.1911 16.2205 16.6392 16.6477 16.8842 16.8855 17.9682 17.9787 18.2281 18.2572 18.3873 18.4008 18.4723 18.4746 18.8531 18.8911 18.9691 18.9874 19.6460 19.6783 19.7189 19.7630 20.0600 20.0982 20.2178 20.2390 20.7119 20.7231 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9420 0.0782 0.0670 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 3967 PWs) bands (ev): -61.0623 -61.0623 -61.0623 -61.0622 -57.0684 -57.0684 -57.0684 -57.0684 -30.7291 -30.7291 -30.7240 -30.7240 -29.4936 -29.4932 -29.4842 -29.4836 -29.4605 -29.4604 -29.4550 -29.4549 -28.6785 -28.6784 -28.6733 -28.6732 -19.3735 -19.3734 -19.3629 -19.3628 -18.9272 -18.9271 -18.9220 -18.9219 0.7584 0.7624 0.9645 0.9678 2.8993 2.9006 3.1057 3.1113 8.9503 8.9854 9.1637 9.1886 10.2747 10.2957 10.4255 10.4783 10.9066 10.9370 11.1129 11.1238 11.8661 11.9137 11.9889 12.0118 13.0701 13.1114 13.1679 13.2128 14.0793 14.1234 14.2198 14.2557 16.0884 16.1220 16.2197 16.2583 16.9303 16.9701 17.2537 17.2862 17.8775 17.9445 18.3752 18.4096 18.5421 18.5698 18.6041 18.6613 18.8265 18.8581 19.0284 19.0918 19.4394 19.5290 19.7268 19.7395 19.9038 20.0227 20.3152 20.3769 20.5654 20.5983 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9907 0.8947 0.0005 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0889 ( 3961 PWs) bands (ev): -61.0623 -61.0623 -61.0622 -61.0622 -57.0684 -57.0684 -57.0684 -57.0684 -30.7291 -30.7291 -30.7240 -30.7240 -29.4935 -29.4933 -29.4840 -29.4837 -29.4605 -29.4605 -29.4550 -29.4549 -28.6785 -28.6785 -28.6733 -28.6732 -19.3735 -19.3734 -19.3628 -19.3628 -18.9272 -18.9272 -18.9219 -18.9219 0.7595 0.7615 0.9652 0.9668 2.8998 2.9005 3.1069 3.1097 8.9615 8.9795 9.1660 9.1789 10.2868 10.2993 10.4295 10.4577 10.9141 10.9292 11.1140 11.1197 11.8899 11.9185 11.9844 12.0010 13.0838 13.1140 13.1558 13.1880 14.0940 14.1165 14.2340 14.2530 16.0977 16.1271 16.1724 16.2024 17.0571 17.0847 17.2264 17.2557 17.9795 18.0265 18.2472 18.2659 18.4656 18.5018 18.5483 18.5766 18.8590 18.8894 18.9882 19.0321 19.6019 19.6738 19.7161 19.7399 20.0418 20.1313 20.3158 20.3652 20.4810 20.5655 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1217 0.0096 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3972 PWs) bands (ev): -61.0615 -61.0615 -61.0614 -61.0614 -57.0648 -57.0648 -57.0648 -57.0648 -30.7314 -30.7314 -30.7261 -30.7261 -29.4848 -29.4845 -29.4757 -29.4757 -29.4745 -29.4743 -29.4699 -29.4699 -28.6889 -28.6888 -28.6829 -28.6829 -19.3806 -19.3806 -19.3676 -19.3676 -18.9685 -18.9685 -18.9645 -18.9645 0.8581 0.8585 1.1015 1.1015 2.8599 2.8599 3.1069 3.1069 9.2428 9.2428 9.6656 9.6656 10.0387 10.0615 10.0882 10.0882 10.9343 10.9781 11.2627 11.2627 11.6378 11.6542 11.7606 11.7606 13.2305 13.2305 13.2674 13.2674 14.0045 14.0057 14.0057 14.0250 16.4371 16.4754 16.4956 16.4956 17.0620 17.0620 17.0768 17.1180 17.6141 17.6141 18.3395 18.3660 18.3660 18.4541 18.6102 18.6102 19.1008 19.1008 19.1060 19.1935 19.3844 19.3844 19.4469 19.4869 19.6026 19.6026 20.6029 20.6029 20.7473 20.7540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9953 0.9953 0.2445 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0889 ( 3978 PWs) bands (ev): -61.0615 -61.0615 -61.0615 -61.0615 -57.0648 -57.0648 -57.0648 -57.0648 -30.7314 -30.7314 -30.7261 -30.7261 -29.4847 -29.4846 -29.4757 -29.4757 -29.4745 -29.4744 -29.4699 -29.4699 -28.6889 -28.6889 -28.6829 -28.6829 -19.3806 -19.3806 -19.3676 -19.3676 -18.9685 -18.9685 -18.9645 -18.9645 0.8582 0.8584 1.1015 1.1015 2.8601 2.8601 3.1067 3.1067 9.2424 9.2424 9.6659 9.6659 10.0444 10.0558 10.0879 10.0879 10.9426 10.9643 11.2608 11.2608 11.6473 11.6554 11.7657 11.7657 13.2312 13.2312 13.2659 13.2659 13.9969 13.9969 14.0014 14.0116 16.4382 16.4559 16.4852 16.4852 17.1257 17.1257 17.1471 17.1653 17.7845 17.7845 18.2255 18.2255 18.2810 18.2887 18.2887 18.3323 19.1525 19.1525 19.1712 19.2059 19.3884 19.3884 19.4641 19.4865 19.9875 19.9875 20.5467 20.5467 20.6035 20.6035 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 18.4387 ev ! total energy = -818.68825662 Ry Harris-Foulkes estimate = -818.68825658 Ry estimated scf accuracy < 9.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -283.71196393 Ry hartree contribution = 188.57646831 Ry xc contribution = -153.66810138 Ry ewald contribution = -569.88396296 Ry smearing contrib. (-TS) = -0.00069666 Ry convergence has been achieved in 48 iterations Writing output data file MnWN2.save init_run : 8.40s CPU 19.99s WALL ( 1 calls) electrons : 626.46s CPU 634.28s WALL ( 1 calls) Called by init_run: wfcinit : 4.56s CPU 5.63s WALL ( 1 calls) potinit : 0.67s CPU 2.10s WALL ( 1 calls) Called by electrons: c_bands : 500.18s CPU 504.87s WALL ( 48 calls) sum_band : 91.75s CPU 93.03s WALL ( 48 calls) v_of_rho : 1.08s CPU 1.79s WALL ( 49 calls) v_h : 0.07s CPU 0.12s WALL ( 49 calls) v_xc : 1.01s CPU 1.38s WALL ( 49 calls) newd : 32.39s CPU 32.72s WALL ( 49 calls) mix_rho : 0.80s CPU 1.76s WALL ( 48 calls) Called by c_bands: init_us_2 : 0.70s CPU 1.03s WALL ( 2328 calls) cegterg : 484.87s CPU 489.26s WALL ( 1152 calls) Called by sum_band: sum_band:bec : 10.00s CPU 10.22s WALL ( 1152 calls) addusdens : 14.43s CPU 14.61s WALL ( 48 calls) Called by *egterg: h_psi : 234.95s CPU 238.63s WALL ( 3157 calls) s_psi : 31.87s CPU 31.94s WALL ( 3157 calls) g_psi : 0.28s CPU 0.33s WALL ( 1981 calls) cdiaghg : 119.94s CPU 120.71s WALL ( 3133 calls) cegterg:over : 40.88s CPU 40.82s WALL ( 1981 calls) cegterg:upda : 6.43s CPU 6.78s WALL ( 1981 calls) cegterg:last : 5.02s CPU 5.23s WALL ( 1152 calls) Called by h_psi: h_psi:vloc : 174.01s CPU 176.40s WALL ( 3157 calls) h_psi:vnl : 60.62s CPU 61.73s WALL ( 3157 calls) add_vuspsi : 23.38s CPU 24.04s WALL ( 3157 calls) General routines calbec : 53.70s CPU 54.06s WALL ( 4309 calls) fft : 2.26s CPU 3.23s WALL ( 1503 calls) ffts : 0.37s CPU 0.60s WALL ( 388 calls) fftw : 199.58s CPU 201.31s WALL ( 1157144 calls) interpolate : 0.87s CPU 1.16s WALL ( 388 calls) Parallel routines fft_scatter : 127.09s CPU 128.25s WALL ( 1159035 calls) PWSCF : 10m46.67s CPU 11m36.70s WALL This run was terminated on: 4:58: 9 3Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=