Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13: 5:59 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 57 23 7 4707 1233 191 Max 58 24 8 4724 1264 197 Sum 2077 847 253 169683 45025 6955 bravais-lattice index = 14 lattice parameter (alat) = 8.5151 a.u. unit-cell volume = 1183.7663 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.515105 celldm(2)= 1.000000 celldm(3)= 2.213937 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 2.213937 ) 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 0.451684 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1505613), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.1505613), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.1505613), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.1505613), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.1505613), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.1505613), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.1505613), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.1505613), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.1505613), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.1505613), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.1505613), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.1505613), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.1505613), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.1505613), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.1505613), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 169683 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 45025 G-vectors FFT dimensions: ( 36, 36, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 320, 62) NL pseudopotentials 0.40 Mb ( 160, 164) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 4714) G-vector shells 0.02 Mb ( 2201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 320, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 51.96172, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.61E-04, avg # of iterations = 4.8 total cpu time spent up to now is 13.1 secs total energy = -357.85712218 Ry Harris-Foulkes estimate = -358.03646631 Ry estimated scf accuracy < 0.24685993 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 3.3 total cpu time spent up to now is 17.7 secs total energy = -357.92821080 Ry Harris-Foulkes estimate = -358.01140781 Ry estimated scf accuracy < 0.14565726 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 2.1 total cpu time spent up to now is 21.7 secs total energy = -357.96221768 Ry Harris-Foulkes estimate = -357.96236073 Ry estimated scf accuracy < 0.00119397 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.30E-06, avg # of iterations = 8.0 total cpu time spent up to now is 28.8 secs total energy = -357.96303079 Ry Harris-Foulkes estimate = -357.96320913 Ry estimated scf accuracy < 0.00036803 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-07, avg # of iterations = 2.3 total cpu time spent up to now is 32.7 secs total energy = -357.96307454 Ry Harris-Foulkes estimate = -357.96308413 Ry estimated scf accuracy < 0.00002554 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 4.0 total cpu time spent up to now is 38.1 secs total energy = -357.96308765 Ry Harris-Foulkes estimate = -357.96308756 Ry estimated scf accuracy < 0.00000121 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 3.4 total cpu time spent up to now is 42.9 secs total energy = -357.96308768 Ry Harris-Foulkes estimate = -357.96308853 Ry estimated scf accuracy < 0.00000247 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-09, avg # of iterations = 2.5 total cpu time spent up to now is 47.4 secs total energy = -357.96308812 Ry Harris-Foulkes estimate = -357.96308815 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-10, avg # of iterations = 3.0 total cpu time spent up to now is 51.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5637 PWs) bands (ev): -24.1128 -24.1128 -24.1117 -24.1117 -7.8306 -7.8306 -7.7858 -7.7858 -7.5837 -7.5837 -7.5298 -7.5298 -7.5088 -7.5088 -7.5054 -7.5054 -4.8935 -4.8935 -4.6956 -4.6956 -2.1435 -2.1435 -2.1312 -2.1312 -1.6221 -1.6221 -1.5711 -1.5711 -0.6609 -0.6609 -0.6438 -0.6438 -0.0178 -0.0178 0.0074 0.0074 0.1671 0.1671 0.2699 0.2699 3.5303 3.5303 4.9770 4.9770 5.3827 5.3827 5.5763 5.5763 6.2921 6.2921 6.4595 6.4595 6.5527 6.5527 6.7402 6.7402 8.9439 8.9439 10.2165 10.2165 10.6098 10.8027 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 0.9685 0.9685 0.0317 0.0317 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1506 ( 5608 PWs) bands (ev): -24.1124 -24.1124 -24.1120 -24.1120 -7.8178 -7.8178 -7.7953 -7.7953 -7.5729 -7.5729 -7.5459 -7.5459 -7.5079 -7.5079 -7.5063 -7.5063 -4.8433 -4.8433 -4.7444 -4.7444 -2.1404 -2.1404 -2.1342 -2.1342 -1.6102 -1.6102 -1.5848 -1.5848 -0.6566 -0.6566 -0.6481 -0.6481 -0.0115 -0.0115 0.0011 0.0011 0.1888 0.1888 0.2396 0.2396 3.8053 3.8053 4.4619 4.4619 5.5521 5.5521 5.5876 5.5876 6.3325 6.3325 6.4161 6.4161 6.5971 6.5971 6.6907 6.6907 9.3164 9.3164 10.1034 10.1034 10.3796 10.3798 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 0.9987 0.9987 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 5627 PWs) bands (ev): -24.1120 -24.1120 -24.1111 -24.1111 -7.8271 -7.8271 -7.7915 -7.7915 -7.5831 -7.5831 -7.5344 -7.5344 -7.5183 -7.5183 -7.5140 -7.5140 -4.8010 -4.8010 -4.6401 -4.6401 -2.1093 -2.1093 -2.1044 -2.1044 -1.6273 -1.6273 -1.5865 -1.5865 -0.6150 -0.6150 -0.6092 -0.6092 -0.0259 -0.0259 -0.0121 -0.0121 0.1729 0.1729 0.2646 0.2646 3.7257 3.7257 4.3463 4.3463 4.3837 4.3837 5.0714 5.0714 6.1100 6.1100 6.1979 6.1979 7.3204 7.3204 7.4657 7.4657 9.1388 9.1388 10.2230 10.2230 10.4009 10.4010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1506 ( 5622 PWs) bands (ev): -24.1117 -24.1117 -24.1113 -24.1113 -7.8170 -7.8170 -7.7992 -7.7992 -7.5729 -7.5729 -7.5486 -7.5486 -7.5171 -7.5171 -7.5150 -7.5150 -4.7602 -4.7602 -4.6797 -4.6797 -2.1082 -2.1082 -2.1057 -2.1057 -1.6177 -1.6177 -1.5973 -1.5973 -0.6137 -0.6137 -0.6108 -0.6108 -0.0228 -0.0228 -0.0159 -0.0159 0.1930 0.1930 0.2385 0.2385 3.9389 3.9389 4.2640 4.2640 4.4498 4.4498 4.7764 4.7764 6.1327 6.1327 6.1768 6.1768 7.3936 7.3936 7.4563 7.4563 9.3350 9.3350 9.9501 9.9502 10.4029 10.4036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5615 PWs) bands (ev): -24.1101 -24.1101 -24.1093 -24.1093 -7.8233 -7.8233 -7.8070 -7.8070 -7.5808 -7.5808 -7.5568 -7.5568 -7.5317 -7.5317 -7.5259 -7.5259 -4.5719 -4.5719 -4.4958 -4.4958 -2.0192 -2.0192 -2.0111 -2.0111 -1.6377 -1.6377 -1.6143 -1.6143 -0.5004 -0.5004 -0.4831 -0.4831 -0.0520 -0.0520 -0.0395 -0.0395 0.1874 0.1874 0.2585 0.2585 2.8517 2.8517 2.9546 2.9546 4.2553 4.2553 5.3051 5.3051 5.4934 5.4934 5.5136 5.5136 7.8186 7.8186 8.0681 8.0681 9.1514 9.1514 9.5885 9.5885 9.9954 9.9954 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1506 ( 5616 PWs) bands (ev): -24.1099 -24.1099 -24.1095 -24.1095 -7.8186 -7.8186 -7.8104 -7.8104 -7.5740 -7.5740 -7.5614 -7.5614 -7.5319 -7.5319 -7.5296 -7.5296 -4.5525 -4.5525 -4.5144 -4.5144 -2.0173 -2.0173 -2.0132 -2.0132 -1.6320 -1.6320 -1.6203 -1.6203 -0.4965 -0.4965 -0.4878 -0.4878 -0.0495 -0.0495 -0.0433 -0.0433 0.2043 0.2043 0.2397 0.2397 2.8700 2.8700 2.9203 2.9203 4.5006 4.5006 5.0224 5.0224 5.4942 5.4942 5.5052 5.5052 7.9145 7.9145 8.0431 8.0431 8.9617 8.9617 9.3744 9.3744 10.5277 10.5277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 5638 PWs) bands (ev): -24.1083 -24.1083 -24.1075 -24.1075 -7.8261 -7.8261 -7.8248 -7.8248 -7.5818 -7.5818 -7.5794 -7.5794 -7.5414 -7.5414 -7.5279 -7.5279 -4.3512 -4.3512 -4.3210 -4.3210 -1.8888 -1.8888 -1.8855 -1.8855 -1.6324 -1.6324 -1.6204 -1.6204 -0.3104 -0.3104 -0.2861 -0.2861 -0.0705 -0.0705 -0.0477 -0.0477 0.2128 0.2128 0.2689 0.2689 1.5949 1.5949 1.7451 1.7451 4.8685 4.8685 4.9254 4.9254 5.0313 5.0313 5.6031 5.6031 7.7578 7.7578 8.1821 8.1821 8.2275 8.2275 9.4255 9.4255 10.1544 10.1544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1506 ( 5643 PWs) bands (ev): -24.1081 -24.1081 -24.1077 -24.1077 -7.8253 -7.8253 -7.8247 -7.8247 -7.5804 -7.5804 -7.5792 -7.5792 -7.5394 -7.5394 -7.5325 -7.5325 -4.3435 -4.3435 -4.3284 -4.3284 -1.8880 -1.8880 -1.8863 -1.8863 -1.6294 -1.6294 -1.6234 -1.6234 -0.3046 -0.3046 -0.2924 -0.2924 -0.0653 -0.0653 -0.0540 -0.0540 0.2272 0.2272 0.2552 0.2552 1.6291 1.6291 1.7040 1.7040 4.9054 4.9054 4.9406 4.9406 5.1433 5.1433 5.4553 5.4553 7.8578 7.8578 8.0922 8.0922 8.2751 8.2751 8.7479 8.7479 11.0150 11.0150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5628 PWs) bands (ev): -24.1075 -24.1075 -24.1068 -24.1068 -7.8329 -7.8329 -7.8288 -7.8288 -7.5884 -7.5884 -7.5837 -7.5837 -7.5420 -7.5420 -7.5283 -7.5283 -4.2778 -4.2778 -4.2250 -4.2250 -1.8341 -1.8341 -1.8183 -1.8183 -1.6126 -1.6126 -1.6022 -1.6022 -0.1671 -0.1671 -0.1360 -0.1360 -0.0618 -0.0618 -0.0489 -0.0489 0.2597 0.2597 0.3035 0.3035 0.9804 0.9804 1.1702 1.1702 4.6709 4.6709 4.7706 4.7706 5.4227 5.4227 5.6593 5.6593 7.5859 7.5859 7.8594 7.8594 8.2201 8.2201 9.1870 9.1870 10.5281 10.5281 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1506 ( 5646 PWs) bands (ev): -24.1073 -24.1073 -24.1070 -24.1070 -7.8315 -7.8315 -7.8294 -7.8294 -7.5869 -7.5869 -7.5844 -7.5844 -7.5395 -7.5395 -7.5326 -7.5326 -4.2646 -4.2646 -4.2382 -4.2382 -1.8303 -1.8303 -1.8224 -1.8224 -1.6099 -1.6099 -1.6047 -1.6047 -0.1599 -0.1599 -0.1444 -0.1444 -0.0590 -0.0590 -0.0526 -0.0526 0.2726 0.2726 0.2943 0.2943 1.0244 1.0244 1.1193 1.1193 4.6959 4.6959 4.7459 4.7459 5.5072 5.5072 5.6355 5.6355 7.7083 7.7083 7.9599 7.9599 8.0690 8.0690 8.4665 8.4665 11.5674 11.5675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 5629 PWs) bands (ev): -24.1106 -24.1106 -24.1098 -24.1098 -7.8237 -7.8237 -7.8020 -7.8020 -7.5811 -7.5811 -7.5485 -7.5485 -7.5277 -7.5277 -7.5259 -7.5259 -4.6402 -4.6402 -4.5390 -4.5390 -2.0672 -2.0672 -2.0267 -2.0267 -1.6410 -1.6410 -1.5990 -1.5990 -0.5545 -0.5545 -0.5099 -0.5099 -0.0404 -0.0404 -0.0380 -0.0380 0.1832 0.1832 0.2602 0.2602 3.2886 3.2886 3.3533 3.3533 4.0894 4.0894 5.2168 5.2168 5.3817 5.3817 5.6855 5.6855 7.9624 7.9624 8.3012 8.3012 9.4013 9.4013 9.5719 9.5719 10.1029 10.1030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1506 ( 5613 PWs) bands (ev): -24.1104 -24.1104 -24.1100 -24.1100 -7.8175 -7.8175 -7.8067 -7.8067 -7.5729 -7.5729 -7.5559 -7.5559 -7.5287 -7.5287 -7.5280 -7.5280 -4.6151 -4.6151 -4.5632 -4.5632 -2.0671 -2.0671 -2.0270 -2.0270 -1.6377 -1.6377 -1.6029 -1.6029 -0.5543 -0.5543 -0.5109 -0.5109 -0.0407 -0.0407 -0.0390 -0.0390 0.2011 0.2011 0.2395 0.2395 3.2780 3.2780 3.3396 3.3396 4.3534 4.3534 4.9086 4.9086 5.3769 5.3769 5.6875 5.6875 8.0466 8.0466 8.2970 8.2970 9.1600 9.1600 9.5908 9.5908 10.1666 10.1666 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 5634 PWs) bands (ev): -24.1088 -24.1088 -24.1080 -24.1080 -7.8242 -7.8242 -7.8182 -7.8182 -7.5785 -7.5785 -7.5709 -7.5709 -7.5427 -7.5427 -7.5309 -7.5309 -4.4172 -4.4172 -4.3709 -4.3709 -1.9839 -1.9839 -1.9060 -1.9060 -1.6837 -1.6837 -1.5466 -1.5466 -0.4371 -0.4371 -0.3264 -0.3264 -0.0676 -0.0676 -0.0500 -0.0500 0.2066 0.2066 0.2726 0.2726 2.1058 2.1058 2.1809 2.1809 4.5544 4.5544 4.7330 4.7330 4.9006 4.9006 5.5343 5.5343 8.4038 8.4038 8.6641 8.6641 8.7470 8.7470 9.4826 9.4826 10.0867 10.0867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1506 ( 5639 PWs) bands (ev): -24.1086 -24.1086 -24.1082 -24.1082 -7.8223 -7.8223 -7.8193 -7.8193 -7.5753 -7.5753 -7.5713 -7.5713 -7.5417 -7.5417 -7.5358 -7.5358 -4.4140 -4.4140 -4.3736 -4.3736 -1.9836 -1.9836 -1.9062 -1.9062 -1.6834 -1.6834 -1.5471 -1.5471 -0.4364 -0.4364 -0.3277 -0.3277 -0.0651 -0.0651 -0.0539 -0.0539 0.2208 0.2208 0.2583 0.2583 2.1222 2.1222 2.1597 2.1597 4.5586 4.5586 4.8405 4.8405 4.9749 4.9749 5.3387 5.3387 8.4009 8.4009 8.6645 8.6645 8.7391 8.7391 9.0136 9.0136 10.7095 10.7095 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 5637 PWs) bands (ev): -24.1075 -24.1075 -24.1068 -24.1068 -7.8304 -7.8304 -7.8279 -7.8279 -7.5861 -7.5861 -7.5802 -7.5802 -7.5472 -7.5472 -7.5330 -7.5330 -4.2857 -4.2857 -4.2120 -4.2120 -1.8697 -1.8697 -1.8429 -1.8429 -1.7465 -1.7465 -1.4093 -1.4093 -0.2562 -0.2562 -0.1628 -0.1628 -0.0763 -0.0763 -0.0622 -0.0622 0.2312 0.2312 0.3903 0.3903 1.1806 1.1806 1.3153 1.3153 4.1483 4.1483 4.4140 4.4140 5.3417 5.3417 5.7171 5.7171 7.8820 7.8820 8.5433 8.5433 8.8061 8.8061 9.0646 9.0646 10.5829 10.5829 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1506 ( 5639 PWs) bands (ev): -24.1073 -24.1073 -24.1070 -24.1070 -7.8294 -7.8294 -7.8281 -7.8281 -7.5842 -7.5842 -7.5810 -7.5810 -7.5447 -7.5447 -7.5375 -7.5375 -4.2818 -4.2818 -4.2157 -4.2157 -1.8696 -1.8696 -1.8429 -1.8429 -1.7465 -1.7465 -1.4094 -1.4094 -0.2557 -0.2557 -0.1634 -0.1634 -0.0736 -0.0736 -0.0659 -0.0659 0.2338 0.2338 0.3891 0.3891 1.2093 1.2093 1.2832 1.2832 4.1517 4.1517 4.4058 4.4058 5.4590 5.4590 5.6556 5.6556 7.9322 7.9322 8.3566 8.3566 8.7041 8.7041 8.8202 8.8202 11.2680 11.2680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 5645 PWs) bands (ev): -24.1075 -24.1075 -24.1068 -24.1068 -7.8278 -7.8278 -7.8269 -7.8269 -7.5833 -7.5833 -7.5751 -7.5751 -7.5541 -7.5541 -7.5382 -7.5382 -4.2917 -4.2917 -4.2007 -4.2007 -1.9364 -1.9364 -1.8524 -1.8524 -1.7560 -1.7560 -1.3233 -1.3233 -0.3426 -0.3426 -0.1825 -0.1825 -0.0801 -0.0801 -0.0682 -0.0682 0.2384 0.2384 0.4165 0.4165 1.4116 1.4116 1.4845 1.4845 3.6888 3.6888 4.0759 4.0759 5.2795 5.2795 5.7592 5.7592 8.1618 8.1618 8.7659 8.7659 9.4496 9.4496 9.6756 9.6756 10.8995 10.8996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1506 ( 5659 PWs) bands (ev): -24.1074 -24.1074 -24.1070 -24.1070 -7.8274 -7.8274 -7.8267 -7.8267 -7.5808 -7.5808 -7.5761 -7.5761 -7.5515 -7.5515 -7.5432 -7.5432 -4.2913 -4.2913 -4.2009 -4.2009 -1.9364 -1.9364 -1.8524 -1.8524 -1.7560 -1.7560 -1.3235 -1.3235 -0.3424 -0.3424 -0.1824 -0.1824 -0.0778 -0.0778 -0.0718 -0.0718 0.2409 0.2409 0.4145 0.4145 1.4116 1.4116 1.4836 1.4836 3.7138 3.7138 4.0386 4.0386 5.4200 5.4200 5.6687 5.6687 8.1132 8.1132 8.4024 8.4024 9.5905 9.5905 9.7328 9.7328 11.1239 11.1239 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 5645 PWs) bands (ev): -24.1070 -24.1070 -24.1063 -24.1063 -7.8312 -7.8312 -7.8284 -7.8284 -7.5883 -7.5883 -7.5750 -7.5750 -7.5578 -7.5578 -7.5413 -7.5413 -4.2415 -4.2415 -4.1232 -4.1232 -1.8969 -1.8969 -1.8443 -1.8443 -1.8055 -1.8055 -1.1687 -1.1687 -0.2346 -0.2346 -0.1471 -0.1471 -0.1381 -0.1381 -0.0810 -0.0810 0.2566 0.2566 0.6514 0.6514 1.0586 1.0586 1.1176 1.1176 3.3341 3.3341 3.7438 3.7438 5.6429 5.6429 5.7931 5.7931 8.0160 8.0160 8.4678 8.4678 9.7759 9.7759 9.8327 9.8327 11.1477 11.1480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1506 ( 5653 PWs) bands (ev): -24.1068 -24.1068 -24.1065 -24.1065 -7.8303 -7.8303 -7.8288 -7.8288 -7.5849 -7.5849 -7.5778 -7.5778 -7.5544 -7.5544 -7.5460 -7.5460 -4.2409 -4.2409 -4.1237 -4.1237 -1.8970 -1.8970 -1.8443 -1.8443 -1.8056 -1.8056 -1.1690 -1.1690 -0.2344 -0.2344 -0.1477 -0.1477 -0.1382 -0.1382 -0.0805 -0.0805 0.2559 0.2559 0.6514 0.6514 1.0648 1.0648 1.1109 1.1109 3.3800 3.3800 3.6895 3.6895 5.7106 5.7106 5.8041 5.8041 7.9410 7.9410 8.1508 8.1508 9.9024 9.9024 9.9605 9.9605 11.3946 11.3946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1506 ( 5622 PWs) bands (ev): -24.1117 -24.1117 -24.1113 -24.1113 -7.8170 -7.8170 -7.7992 -7.7992 -7.5729 -7.5729 -7.5486 -7.5486 -7.5171 -7.5171 -7.5150 -7.5150 -4.7602 -4.7602 -4.6797 -4.6797 -2.1082 -2.1082 -2.1057 -2.1057 -1.6177 -1.6177 -1.5973 -1.5973 -0.6137 -0.6137 -0.6108 -0.6108 -0.0228 -0.0228 -0.0159 -0.0159 0.1930 0.1930 0.2385 0.2385 3.9389 3.9389 4.2640 4.2640 4.4498 4.4498 4.7764 4.7764 6.1327 6.1327 6.1768 6.1768 7.3936 7.3936 7.4563 7.4563 9.3350 9.3350 9.9501 9.9501 10.4031 10.4036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1506 ( 5616 PWs) bands (ev): -24.1099 -24.1099 -24.1095 -24.1095 -7.8186 -7.8186 -7.8104 -7.8104 -7.5740 -7.5740 -7.5614 -7.5614 -7.5319 -7.5319 -7.5296 -7.5296 -4.5525 -4.5525 -4.5144 -4.5144 -2.0173 -2.0173 -2.0132 -2.0132 -1.6320 -1.6320 -1.6203 -1.6203 -0.4965 -0.4965 -0.4878 -0.4878 -0.0495 -0.0495 -0.0433 -0.0433 0.2043 0.2043 0.2397 0.2397 2.8700 2.8700 2.9203 2.9203 4.5006 4.5006 5.0224 5.0224 5.4942 5.4942 5.5052 5.5052 7.9145 7.9145 8.0431 8.0431 8.9617 8.9617 9.3744 9.3744 10.5277 10.5277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1506 ( 5643 PWs) bands (ev): -24.1081 -24.1081 -24.1077 -24.1077 -7.8253 -7.8253 -7.8247 -7.8247 -7.5804 -7.5804 -7.5792 -7.5792 -7.5394 -7.5394 -7.5325 -7.5325 -4.3435 -4.3435 -4.3284 -4.3284 -1.8880 -1.8880 -1.8863 -1.8863 -1.6294 -1.6294 -1.6234 -1.6234 -0.3046 -0.3046 -0.2924 -0.2924 -0.0653 -0.0653 -0.0540 -0.0540 0.2272 0.2272 0.2552 0.2552 1.6291 1.6291 1.7040 1.7040 4.9054 4.9054 4.9406 4.9406 5.1433 5.1433 5.4553 5.4553 7.8578 7.8578 8.0922 8.0922 8.2751 8.2751 8.7479 8.7479 11.0150 11.0150 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1506 ( 5639 PWs) bands (ev): -24.1086 -24.1086 -24.1082 -24.1082 -7.8223 -7.8223 -7.8193 -7.8193 -7.5753 -7.5753 -7.5713 -7.5713 -7.5417 -7.5417 -7.5358 -7.5358 -4.4140 -4.4140 -4.3736 -4.3736 -1.9836 -1.9836 -1.9062 -1.9062 -1.6834 -1.6834 -1.5471 -1.5471 -0.4364 -0.4364 -0.3277 -0.3277 -0.0651 -0.0651 -0.0539 -0.0539 0.2208 0.2208 0.2583 0.2583 2.1222 2.1222 2.1597 2.1597 4.5586 4.5586 4.8405 4.8405 4.9749 4.9749 5.3387 5.3387 8.4009 8.4009 8.6645 8.6645 8.7391 8.7391 9.0136 9.0136 10.7096 10.7096 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1506 ( 5639 PWs) bands (ev): -24.1073 -24.1073 -24.1070 -24.1070 -7.8294 -7.8294 -7.8281 -7.8281 -7.5842 -7.5842 -7.5810 -7.5810 -7.5447 -7.5447 -7.5375 -7.5375 -4.2818 -4.2818 -4.2157 -4.2157 -1.8696 -1.8696 -1.8429 -1.8429 -1.7465 -1.7465 -1.4094 -1.4094 -0.2557 -0.2557 -0.1634 -0.1634 -0.0736 -0.0736 -0.0659 -0.0659 0.2338 0.2338 0.3891 0.3891 1.2093 1.2093 1.2832 1.2832 4.1517 4.1517 4.4058 4.4058 5.4590 5.4590 5.6556 5.6556 7.9322 7.9322 8.3566 8.3566 8.7041 8.7041 8.8202 8.8202 11.2680 11.2680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5061 ev ! total energy = -357.96308813 Ry Harris-Foulkes estimate = -357.96308814 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -94.22644069 Ry hartree contribution = 75.73422103 Ry xc contribution = -109.54535626 Ry ewald contribution = -229.92550888 Ry smearing contrib. (-TS) = -0.00000333 Ry convergence has been achieved in 9 iterations Writing output data file KHgAs.save init_run : 1.84s CPU 2.00s WALL ( 1 calls) electrons : 45.14s CPU 47.21s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.34s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 37.02s CPU 37.61s WALL ( 10 calls) sum_band : 6.67s CPU 7.39s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.08s CPU 0.09s WALL ( 10 calls) newd : 1.38s CPU 2.19s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.13s WALL ( 525 calls) cegterg : 35.20s CPU 35.75s WALL ( 250 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.16s WALL ( 250 calls) addusdens : 0.98s CPU 1.67s WALL ( 10 calls) Called by *egterg: h_psi : 22.44s CPU 22.88s WALL ( 1220 calls) s_psi : 1.48s CPU 1.51s WALL ( 1220 calls) g_psi : 0.04s CPU 0.06s WALL ( 945 calls) cdiaghg : 8.63s CPU 8.45s WALL ( 1170 calls) cegterg:over : 1.38s CPU 1.38s WALL ( 945 calls) cegterg:upda : 1.00s CPU 1.15s WALL ( 945 calls) cegterg:last : 0.36s CPU 0.44s WALL ( 271 calls) cdiaghg:chol : 0.47s CPU 0.50s WALL ( 1170 calls) cdiaghg:inve : 0.33s CPU 0.31s WALL ( 1170 calls) cdiaghg:para : 0.52s CPU 0.53s WALL ( 2340 calls) Called by h_psi: h_psi:vloc : 18.94s CPU 19.38s WALL ( 1220 calls) h_psi:vnl : 3.42s CPU 3.40s WALL ( 1220 calls) add_vuspsi : 1.70s CPU 1.74s WALL ( 1220 calls) General routines calbec : 2.28s CPU 2.19s WALL ( 1470 calls) fft : 0.22s CPU 0.24s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 20.09s CPU 20.42s WALL ( 213220 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 7.37s CPU 7.49s WALL ( 213604 calls) PWSCF : 50.67s CPU 53.97s WALL This run was terminated on: 13: 6:52 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=