Program PWSCF v.5.1.1 starts on 24Jun2015 at 8:55:37 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 19 14 4 779 502 80 Max 20 15 5 788 519 89 Sum 925 685 199 37513 24581 3971 bravais-lattice index = 14 lattice parameter (alat) = 7.8424 a.u. unit-cell volume = 695.7081 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 7.842363 celldm(2)= 1.000000 celldm(3)= 1.665542 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 1.665542 ) 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 0.600405 ) PseudoPot. # 1 for In read from file: /home/autes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 P read from file: /home/autes/Pseudo/P.rel-pbe-nl-rrkjus_psl.1.0.0.UPF MD5 check sum: 782f947b08835e3b01fca5c2a6fe19fa 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 1147 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 In 13.00 114.81800 In( 1.00) P 5.00 30.97380 P( 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 ) ( -0.8327711 ) 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 ) ( -0.8327711 ) 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 ) ( -0.8327711 ) 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 ) ( -0.8327711 ) 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 ) ( -0.8327711 ) 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 ) ( -0.8327711 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1501013), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3002025), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1501013), wk = 0.0468750 k( 6) = ( 0.0000000 0.1443376 -0.3002025), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1501013), wk = 0.0468750 k( 9) = ( 0.0000000 0.2886751 -0.3002025), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1501013), wk = 0.0468750 k( 12) = ( 0.0000000 0.4330127 -0.3002025), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1501013), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3002025), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1501013), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3002025), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1501013), wk = 0.0937500 k( 21) = ( 0.1250000 0.3608439 -0.3002025), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1501013), wk = 0.0937500 k( 24) = ( 0.1250000 0.5051815 -0.3002025), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1501013), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3002025), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1501013), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3002025), wk = 0.0234375 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0468750 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0468750 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0468750 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0937500 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0937500 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 Dense grid: 37513 G-vectors FFT dimensions: ( 40, 40, 64) Smooth grid: 24581 G-vectors FFT dimensions: ( 32, 32, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 142, 44) NL pseudopotentials 0.10 Mb ( 71, 96) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 781) G-vector shells 0.00 Mb ( 375) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.38 Mb ( 142, 176) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99382, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 42.7 secs per-process dynamical memory: 30.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.4 secs total energy = -308.47485186 Ry Harris-Foulkes estimate = -308.55033470 Ry estimated scf accuracy < 0.21359041 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 57.9 secs total energy = -308.48492460 Ry Harris-Foulkes estimate = -308.49420212 Ry estimated scf accuracy < 0.03435633 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.54E-05, avg # of iterations = 3.9 total cpu time spent up to now is 63.7 secs total energy = -308.48907176 Ry Harris-Foulkes estimate = -308.48930118 Ry estimated scf accuracy < 0.00573086 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.59E-05, avg # of iterations = 2.7 total cpu time spent up to now is 67.7 secs total energy = -308.48927410 Ry Harris-Foulkes estimate = -308.48923800 Ry estimated scf accuracy < 0.00030424 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.45E-07, avg # of iterations = 4.3 total cpu time spent up to now is 73.2 secs total energy = -308.48930658 Ry Harris-Foulkes estimate = -308.48931057 Ry estimated scf accuracy < 0.00001407 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.91E-08, avg # of iterations = 2.8 total cpu time spent up to now is 78.5 secs total energy = -308.48931091 Ry Harris-Foulkes estimate = -308.48931268 Ry estimated scf accuracy < 0.00000686 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 2.0 total cpu time spent up to now is 83.4 secs total energy = -308.48931237 Ry Harris-Foulkes estimate = -308.48931390 Ry estimated scf accuracy < 0.00000363 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 2.0 total cpu time spent up to now is 88.2 secs total energy = -308.48931314 Ry Harris-Foulkes estimate = -308.48931325 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.01E-10, avg # of iterations = 2.0 total cpu time spent up to now is 93.2 secs total energy = -308.48931320 Ry Harris-Foulkes estimate = -308.48931320 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.56E-11, avg # of iterations = 2.0 total cpu time spent up to now is 97.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3021 PWs) bands (ev): -7.8813 -7.8813 -7.8652 -7.8652 -7.8626 -7.8626 -7.8537 -7.8537 -7.0892 -7.0892 -7.0703 -7.0703 -7.0116 -7.0116 -6.9934 -6.9934 -6.9856 -6.9856 -6.9430 -6.9430 -4.6294 -4.6294 -3.0180 -3.0180 1.0590 1.0590 5.7863 5.7863 5.8970 5.8970 6.5894 6.5894 6.8013 6.8013 6.8526 6.8526 7.4014 7.4014 8.1391 8.1391 10.5303 10.5303 10.9467 10.9468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1501 ( 3057 PWs) bands (ev): -7.8778 -7.8778 -7.8646 -7.8646 -7.8637 -7.8637 -7.8555 -7.8555 -7.0881 -7.0881 -7.0744 -7.0744 -7.0085 -7.0085 -6.9960 -6.9960 -6.9793 -6.9793 -6.9492 -6.9492 -4.4624 -4.4624 -3.3700 -3.3700 1.7183 1.7183 5.0662 5.0662 5.9093 5.9093 6.0167 6.0167 6.6121 6.6121 6.6872 6.6872 8.2849 8.2849 8.5339 8.5339 10.6607 10.6607 11.0051 11.0054 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3002 ( 3038 PWs) bands (ev): -7.8705 -7.8705 -7.8705 -7.8705 -7.8597 -7.8597 -7.8597 -7.8597 -7.0827 -7.0827 -7.0827 -7.0827 -7.0020 -7.0020 -7.0020 -7.0020 -6.9642 -6.9642 -6.9642 -6.9642 -3.9946 -3.9946 -3.9946 -3.9946 3.2322 3.2322 3.2322 3.2322 6.2340 6.2340 6.2340 6.2340 6.3298 6.3298 6.3298 6.3298 8.6445 8.6445 8.6445 8.6445 11.2556 11.2556 11.2557 11.2559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3066 PWs) bands (ev): -7.9087 -7.8747 -7.8655 -7.8655 -7.8645 -7.8580 -7.8483 -7.8383 -7.1325 -7.0769 -7.0697 -7.0464 -7.0213 -6.9982 -6.9914 -6.9911 -6.9884 -6.9845 -6.9461 -6.9454 -4.4739 -4.4726 -2.9062 -2.9008 1.1375 1.1447 4.8419 4.9052 5.5168 5.5400 5.5885 5.5956 6.4155 6.4721 6.6635 6.6667 8.3639 8.3873 8.9231 8.9383 10.4734 10.5102 11.0268 11.0313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1501 ( 3069 PWs) bands (ev): -7.9026 -7.8743 -7.8731 -7.8704 -7.8562 -7.8554 -7.8490 -7.8404 -7.1246 -7.0799 -7.0755 -7.0567 -7.0119 -6.9979 -6.9951 -6.9941 -6.9798 -6.9775 -6.9516 -6.9507 -4.3111 -4.3096 -3.2481 -3.2414 1.7630 1.7635 4.6589 4.6841 5.0213 5.0872 5.7171 5.7233 6.0902 6.1546 6.4633 6.4759 8.9384 8.9653 9.1102 9.1292 10.5093 10.5319 11.1122 11.1662 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3002 ( 3056 PWs) bands (ev): -7.8881 -7.8881 -7.8730 -7.8730 -7.8518 -7.8518 -7.8467 -7.8467 -7.1035 -7.1035 -7.0692 -7.0692 -7.0009 -7.0009 -6.9967 -6.9967 -6.9652 -6.9652 -6.9637 -6.9637 -3.8564 -3.8564 -3.8507 -3.8507 3.1463 3.1463 3.1649 3.1649 5.4676 5.4676 5.5493 5.5493 6.0599 6.0599 6.0705 6.0705 9.3343 9.3343 9.3487 9.3487 10.8064 10.8064 10.8830 10.8830 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3096 PWs) bands (ev): -7.9291 -7.8868 -7.8703 -7.8683 -7.8618 -7.8523 -7.8383 -7.8181 -7.1596 -7.0946 -7.0678 -7.0268 -7.0209 -7.0023 -6.9906 -6.9827 -6.9784 -6.9728 -6.9514 -6.9453 -4.0361 -4.0315 -2.6120 -2.6078 1.2712 1.2811 3.5528 3.6263 3.9903 4.0157 5.0958 5.1017 5.9090 5.9909 6.2911 6.2946 8.9815 9.0215 9.0759 9.1824 10.8704 10.9269 11.1291 11.2827 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1501 ( 3075 PWs) bands (ev): -7.9215 -7.8854 -7.8807 -7.8756 -7.8519 -7.8472 -7.8391 -7.8229 -7.1475 -7.0883 -7.0828 -7.0469 -7.0053 -7.0004 -6.9914 -6.9860 -6.9741 -6.9677 -6.9546 -6.9479 -3.8838 -3.8830 -2.9144 -2.9076 1.7165 1.7196 3.4614 3.4676 3.9288 4.0017 5.2367 5.2418 5.7645 5.7720 6.0680 6.0773 8.7202 8.7206 9.4788 9.4859 10.6404 10.6452 11.3430 11.3752 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3002 ( 3064 PWs) bands (ev): -7.9025 -7.9025 -7.8814 -7.8814 -7.8420 -7.8420 -7.8359 -7.8359 -7.1165 -7.1165 -7.0707 -7.0707 -6.9950 -6.9950 -6.9940 -6.9940 -6.9637 -6.9637 -6.9566 -6.9566 -3.4659 -3.4659 -3.4602 -3.4602 2.6001 2.6001 2.6163 2.6163 4.7788 4.7788 4.8578 4.8578 5.6132 5.6132 5.6232 5.6232 9.2434 9.2434 9.2459 9.2459 10.8128 10.8128 10.8553 10.8553 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3082 PWs) bands (ev): -7.9362 -7.9090 -7.8721 -7.8714 -7.8568 -7.8500 -7.8280 -7.8132 -7.1621 -7.1203 -7.0604 -7.0371 -7.0146 -7.0085 -6.9804 -6.9769 -6.9667 -6.9662 -6.9474 -6.9374 -3.4216 -3.4148 -2.3400 -2.3397 1.1528 1.1617 2.5645 2.5924 3.2098 3.2646 4.7015 4.7068 5.2167 5.2879 5.9594 5.9623 8.8048 8.8236 9.2547 9.2787 10.5586 10.5857 11.4633 11.5336 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1501 ( 3088 PWs) bands (ev): -7.9282 -7.9041 -7.8846 -7.8799 -7.8480 -7.8435 -7.8299 -7.8187 -7.1484 -7.1101 -7.0772 -7.0539 -7.0045 -7.0043 -6.9849 -6.9835 -6.9629 -6.9590 -6.9477 -6.9389 -3.2961 -3.2925 -2.5448 -2.5424 1.2639 1.2680 2.2284 2.2368 3.7037 3.7637 4.8497 4.8540 5.4160 5.4469 5.7285 5.7312 8.4537 8.4723 9.0939 9.0987 10.5102 10.5160 11.2245 11.2485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3002 ( 3082 PWs) bands (ev): -7.9079 -7.9079 -7.8926 -7.8926 -7.8354 -7.8354 -7.8326 -7.8326 -7.1141 -7.1141 -7.0839 -7.0839 -6.9948 -6.9948 -6.9931 -6.9931 -6.9538 -6.9538 -6.9467 -6.9467 -2.9576 -2.9576 -2.9558 -2.9558 1.6498 1.6498 1.6499 1.6499 4.8108 4.8108 4.8552 4.8552 5.2477 5.2477 5.2561 5.2561 8.7158 8.7158 8.7259 8.7259 10.3682 10.3682 10.3796 10.3796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3082 PWs) bands (ev): -7.9284 -7.9284 -7.8728 -7.8728 -7.8520 -7.8520 -7.8188 -7.8188 -7.1457 -7.1457 -7.0494 -7.0494 -7.0121 -7.0121 -6.9737 -6.9737 -6.9665 -6.9665 -6.9364 -6.9364 -3.0073 -3.0073 -2.3335 -2.3335 1.0764 1.0764 1.9419 1.9419 3.3376 3.3376 4.5576 4.5576 4.8403 4.8403 5.8341 5.8341 8.7291 8.7291 9.2629 9.2629 10.3892 10.3892 11.5080 11.5080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1501 ( 3078 PWs) bands (ev): -7.9213 -7.9213 -7.8839 -7.8839 -7.8444 -7.8444 -7.8228 -7.8228 -7.1328 -7.1328 -7.0660 -7.0660 -7.0054 -7.0054 -6.9825 -6.9825 -6.9577 -6.9577 -6.9375 -6.9375 -2.9163 -2.9163 -2.4365 -2.4365 1.0194 1.0194 1.6254 1.6254 3.8936 3.8936 4.7090 4.7090 5.1714 5.1714 5.5982 5.5982 8.4860 8.4860 8.8211 8.8211 10.6503 10.6503 10.8629 10.8629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3002 ( 3092 PWs) bands (ev): -7.9036 -7.9036 -7.9036 -7.9036 -7.8327 -7.8327 -7.8327 -7.8327 -7.1007 -7.1007 -7.1007 -7.1007 -6.9942 -6.9942 -6.9942 -6.9942 -6.9451 -6.9451 -6.9451 -6.9451 -2.6834 -2.6834 -2.6834 -2.6834 1.1717 1.1717 1.1717 1.1717 4.9250 4.9250 4.9250 4.9250 5.1219 5.1219 5.1219 5.1219 8.5053 8.5053 8.5053 8.5053 10.1177 10.1177 10.1177 10.1177 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3086 PWs) bands (ev): -7.9253 -7.8829 -7.8744 -7.8625 -7.8620 -7.8528 -7.8395 -7.8235 -7.1592 -7.0824 -7.0714 -7.0261 -7.0213 -7.0002 -6.9947 -6.9837 -6.9805 -6.9792 -6.9497 -6.9473 -4.1767 -4.1730 -2.7001 -2.6950 1.2504 1.2604 3.9714 4.0497 4.3517 4.3682 5.0878 5.0959 6.1087 6.1681 6.2417 6.2518 9.0325 9.0607 9.6468 9.6602 10.3359 10.4156 11.1347 11.1460 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1501 ( 3074 PWs) bands (ev): -7.9183 -7.8869 -7.8765 -7.8695 -7.8545 -7.8485 -7.8401 -7.8273 -7.1472 -7.0851 -7.0787 -7.0461 -7.0057 -6.9984 -6.9951 -6.9852 -6.9757 -6.9753 -6.9527 -6.9512 -4.0202 -4.0200 -3.0174 -3.0099 1.7703 1.7731 3.8616 3.8729 4.2164 4.2990 5.1814 5.1847 5.8678 5.9162 6.0124 6.0288 9.1331 9.1523 9.7589 9.7624 10.6498 10.6923 11.1843 11.1881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3002 ( 3072 PWs) bands (ev): -7.9015 -7.9015 -7.8758 -7.8758 -7.8459 -7.8459 -7.8370 -7.8370 -7.1172 -7.1172 -7.0661 -7.0661 -6.9979 -6.9979 -6.9913 -6.9913 -6.9681 -6.9681 -6.9580 -6.9580 -3.5901 -3.5901 -3.5833 -3.5833 2.8313 2.8313 2.8550 2.8550 4.9363 4.9363 5.0263 5.0263 5.5220 5.5220 5.6074 5.6074 9.7866 9.7866 9.8359 9.8359 10.5604 10.5605 10.6969 10.6969 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3089 PWs) bands (ev): -7.9367 -7.9003 -7.8885 -7.8580 -7.8516 -7.8479 -7.8304 -7.8145 -7.1816 -7.0906 -7.0724 -7.0212 -7.0191 -7.0052 -6.9891 -6.9753 -6.9712 -6.9693 -6.9514 -6.9433 -3.6413 -3.6346 -2.4022 -2.4011 1.2605 1.2708 3.0581 3.0883 3.3763 3.4435 4.3842 4.4032 5.5368 5.5999 5.6978 5.7106 9.5291 9.5671 9.6799 9.7770 10.5820 10.6049 11.1962 11.2956 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1501 ( 3087 PWs) bands (ev): -7.9294 -7.9019 -7.8890 -7.8652 -7.8505 -7.8413 -7.8308 -7.8199 -7.1650 -7.0892 -7.0853 -7.0447 -7.0032 -7.0006 -6.9893 -6.9782 -6.9705 -6.9659 -6.9512 -6.9446 -3.5036 -3.5006 -2.6515 -2.6476 1.5015 1.5029 2.7135 2.7192 3.7751 3.8524 4.5286 4.5605 5.3998 5.4214 5.6572 5.6938 8.9768 8.9899 9.9105 9.9260 10.6966 10.7511 11.2103 11.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3002 ( 3082 PWs) bands (ev): -7.9135 -7.9135 -7.8807 -7.8807 -7.8407 -7.8407 -7.8291 -7.8291 -7.1263 -7.1263 -7.0699 -7.0699 -6.9967 -6.9967 -6.9860 -6.9860 -6.9648 -6.9648 -6.9490 -6.9490 -3.1292 -3.1292 -3.1243 -3.1243 2.0451 2.0451 2.0583 2.0583 4.7227 4.7227 4.8077 4.8077 5.0169 5.0169 5.1063 5.1063 9.3686 9.3686 9.4192 9.4192 10.8037 10.8037 10.8488 10.8488 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3087 PWs) bands (ev): -7.9355 -7.9214 -7.8961 -7.8540 -7.8473 -7.8432 -7.8226 -7.8156 -7.1902 -7.0988 -7.0700 -7.0271 -7.0203 -7.0067 -6.9811 -6.9699 -6.9676 -6.9640 -6.9464 -6.9359 -3.0513 -3.0459 -2.2968 -2.2964 1.1484 1.1539 2.1008 2.1120 3.3280 3.3705 4.1042 4.1670 4.8980 4.9427 5.3748 5.3800 9.5044 9.5312 9.8282 9.8475 10.0904 10.1171 11.6118 11.6970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1501 ( 3095 PWs) bands (ev): -7.9295 -7.9168 -7.8990 -7.8637 -7.8450 -7.8386 -7.8249 -7.8189 -7.1703 -7.0963 -7.0841 -7.0513 -7.0051 -7.0011 -6.9851 -6.9775 -6.9639 -6.9564 -6.9460 -6.9374 -2.9525 -2.9493 -2.4185 -2.4176 1.1217 1.1260 1.7834 1.7880 3.7746 3.8284 4.3389 4.4270 5.0357 5.0571 5.2908 5.3250 8.9338 8.9558 9.6058 9.6259 10.7344 10.7583 10.9525 10.9764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3002 ( 3106 PWs) bands (ev): -7.9188 -7.9188 -7.8868 -7.8868 -7.8387 -7.8387 -7.8243 -7.8243 -7.1260 -7.1260 -7.0784 -7.0784 -6.9960 -6.9960 -6.9871 -6.9871 -6.9549 -6.9549 -6.9430 -6.9430 -2.6982 -2.6982 -2.6959 -2.6959 1.3105 1.3105 1.3181 1.3181 4.4371 4.4371 4.5265 4.5265 5.1053 5.1053 5.1828 5.1828 8.9253 8.9253 8.9713 8.9713 10.5739 10.5739 10.6108 10.6108 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3084 PWs) bands (ev): -7.9387 -7.9140 -7.9097 -7.8504 -7.8438 -7.8338 -7.8211 -7.8155 -7.2095 -7.0787 -7.0742 -7.0282 -7.0132 -7.0084 -6.9822 -6.9716 -6.9687 -6.9630 -6.9489 -6.9421 -3.0889 -3.0821 -2.2651 -2.2643 1.2403 1.2492 2.2854 2.2910 3.4821 3.4942 3.5920 3.6661 4.9269 4.9409 5.0100 5.0655 9.7514 9.7640 10.2992 10.3012 10.8254 10.8370 11.5762 11.7029 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1501 ( 3087 PWs) bands (ev): -7.9333 -7.9172 -7.9030 -7.8525 -7.8468 -7.8362 -7.8206 -7.8183 -7.1868 -7.0948 -7.0768 -7.0488 -7.0006 -7.0005 -6.9812 -6.9741 -6.9677 -6.9644 -6.9471 -6.9424 -2.9842 -2.9801 -2.4035 -2.4026 1.2485 1.2542 1.9659 1.9662 3.6476 3.6516 4.1090 4.1804 4.6581 4.6655 5.3235 5.3538 9.4357 9.4564 10.1200 10.1265 10.6738 10.6839 11.6125 11.6554 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3002 ( 3094 PWs) bands (ev): -7.9244 -7.9244 -7.8799 -7.8799 -7.8405 -7.8405 -7.8196 -7.8196 -7.1375 -7.1375 -7.0705 -7.0705 -6.9945 -6.9945 -6.9783 -6.9783 -6.9661 -6.9661 -6.9439 -6.9439 -2.7122 -2.7122 -2.7087 -2.7087 1.4744 1.4744 1.4872 1.4872 4.0430 4.0430 4.1406 4.1406 5.1171 5.1171 5.1688 5.1688 9.3016 9.3016 9.3510 9.3510 11.3607 11.3607 11.3999 11.3999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3090 PWs) bands (ev): -7.9308 -7.9294 -7.9164 -7.8465 -7.8428 -7.8264 -7.8177 -7.8155 -7.2204 -7.0797 -7.0652 -7.0358 -7.0145 -7.0080 -6.9783 -6.9699 -6.9679 -6.9607 -6.9484 -6.9402 -2.6834 -2.6805 -2.3582 -2.3578 1.3787 1.3797 1.7971 1.7980 3.1195 3.1355 3.9666 4.0525 4.5168 4.5409 4.6702 4.6869 9.4541 9.4646 10.6890 10.7002 10.8387 10.8558 12.2953 12.4193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1501 ( 3094 PWs) bands (ev): -7.9303 -7.9260 -7.9103 -7.8487 -7.8412 -7.8388 -7.8169 -7.8149 -7.1951 -7.0958 -7.0718 -7.0557 -7.0002 -6.9990 -6.9791 -6.9717 -6.9688 -6.9608 -6.9463 -6.9406 -2.6272 -2.6253 -2.3935 -2.3931 1.2379 1.2400 1.5304 1.5330 3.3031 3.3137 4.3485 4.3498 4.4846 4.5516 4.9761 5.0055 9.6142 9.6429 10.1991 10.2134 10.2586 10.2612 11.6275 11.7060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3002 ( 3096 PWs) bands (ev): -7.9282 -7.9282 -7.8811 -7.8811 -7.8399 -7.8399 -7.8151 -7.8151 -7.1409 -7.1409 -7.0730 -7.0730 -6.9925 -6.9925 -6.9776 -6.9776 -6.9642 -6.9642 -6.9423 -6.9423 -2.5003 -2.5003 -2.4991 -2.4991 1.2105 1.2105 1.2249 1.2249 3.7269 3.7269 3.8227 3.8227 5.2455 5.2455 5.2822 5.2822 9.1700 9.1700 9.2151 9.2151 11.3650 11.3650 11.4242 11.4242 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.1042 ev ! total energy = -308.48931321 Ry Harris-Foulkes estimate = -308.48931321 Ry estimated scf accuracy < 5.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -108.21035431 Ry hartree contribution = 78.72517820 Ry xc contribution = -101.13080966 Ry ewald contribution = -177.87332744 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file InP.save init_run : 11.36s CPU 23.41s WALL ( 1 calls) electrons : 52.07s CPU 54.60s WALL ( 1 calls) Called by init_run: wfcinit : 1.94s CPU 3.29s WALL ( 1 calls) potinit : 0.33s CPU 1.62s WALL ( 1 calls) Called by electrons: c_bands : 44.21s CPU 44.76s WALL ( 11 calls) sum_band : 6.16s CPU 6.36s WALL ( 11 calls) v_of_rho : 0.21s CPU 1.03s WALL ( 11 calls) v_h : 0.02s CPU 0.02s WALL ( 11 calls) v_xc : 0.19s CPU 0.71s WALL ( 11 calls) newd : 1.37s CPU 1.53s WALL ( 11 calls) mix_rho : 0.25s CPU 1.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.11s WALL ( 690 calls) cegterg : 42.33s CPU 42.69s WALL ( 330 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.68s WALL ( 330 calls) addusdens : 0.32s CPU 0.32s WALL ( 11 calls) Called by *egterg: h_psi : 24.48s CPU 25.72s WALL ( 1225 calls) s_psi : 2.15s CPU 2.17s WALL ( 1225 calls) g_psi : 0.04s CPU 0.05s WALL ( 865 calls) cdiaghg : 9.65s CPU 9.56s WALL ( 1165 calls) cegterg:over : 3.36s CPU 3.11s WALL ( 865 calls) cegterg:upda : 0.27s CPU 0.55s WALL ( 865 calls) cegterg:last : 0.16s CPU 0.28s WALL ( 330 calls) Called by h_psi: h_psi:vloc : 19.61s CPU 20.03s WALL ( 1225 calls) h_psi:vnl : 4.83s CPU 5.62s WALL ( 1225 calls) add_vuspsi : 1.18s CPU 1.61s WALL ( 1225 calls) General routines calbec : 4.74s CPU 4.48s WALL ( 1555 calls) fft : 0.49s CPU 1.88s WALL ( 335 calls) ffts : 0.03s CPU 0.04s WALL ( 88 calls) fftw : 22.39s CPU 22.53s WALL ( 180692 calls) interpolate : 0.16s CPU 0.19s WALL ( 88 calls) Parallel routines fft_scatter : 17.76s CPU 17.62s WALL ( 181115 calls) PWSCF : 1m 9.47s CPU 1m41.33s WALL This run was terminated on: 8:57:18 24Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=