Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 15:50: 5 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 160 47 13 8664 1391 205 Max 161 48 14 8667 1418 208 Sum 11569 3427 955 623925 101067 14921 bravais-lattice index = 14 lattice parameter (alat) = 16.1176 a.u. unit-cell volume = 2250.9111 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 158.00 number of Kohn-Sham states= 190 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 16.117567 celldm(2)= 1.000000 celldm(3)= 0.620768 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 0.620768 ) 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 1.610908 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 Sb 5.00 121.76000 Sb( 1.00) Cu 11.00 63.54600 Cu( 1.00) V 13.00 50.94150 V( 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4027270), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8054541), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4027270), wk = 0.1666667 k( 6) = ( 0.0000000 0.3849002 -0.8054541), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4027270), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.8054541), wk = 0.0555556 k( 10) = ( 0.0000000 0.3849002 -0.4027270), wk = 0.1666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1666667 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 10) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.1666667 Dense grid: 623925 G-vectors FFT dimensions: ( 135, 135, 81) Smooth grid: 101067 G-vectors FFT dimensions: ( 72, 72, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 362, 190) NL pseudopotentials 1.69 Mb ( 181, 612) Each V/rho on FFT grid 0.56 Mb ( 36450) Each G-vector array 0.07 Mb ( 8667) G-vector shells 0.03 Mb ( 4103) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.20 Mb ( 362, 760) Each subspace H/S matrix 0.24 Mb ( 126, 126) Each matrix 3.55 Mb ( 612, 2, 190) Arrays for rho mixing 4.45 Mb ( 36450, 8) Initial potential from superposition of free atoms starting charge 157.99031, renormalised to 158.00000 Starting wfc are 252 randomized atomic wfcs total cpu time spent up to now is 9.5 secs per-process dynamical memory: 99.1 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 total cpu time spent up to now is 23.9 secs total energy = -1471.82530617 Ry Harris-Foulkes estimate = -1478.49424322 Ry estimated scf accuracy < 7.75735479 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-03, avg # of iterations = 4.9 total cpu time spent up to now is 45.0 secs total energy = -1473.96554437 Ry Harris-Foulkes estimate = -1496.03744178 Ry estimated scf accuracy < 74.49981461 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-03, avg # of iterations = 5.5 total cpu time spent up to now is 66.4 secs total energy = -1477.80582188 Ry Harris-Foulkes estimate = -1479.28245847 Ry estimated scf accuracy < 10.20946840 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-03, avg # of iterations = 2.6 total cpu time spent up to now is 78.0 secs total energy = -1477.98630395 Ry Harris-Foulkes estimate = -1478.39164868 Ry estimated scf accuracy < 7.34282799 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.65E-03, avg # of iterations = 1.1 total cpu time spent up to now is 88.6 secs total energy = -1477.77890388 Ry Harris-Foulkes estimate = -1478.11458165 Ry estimated scf accuracy < 3.43754604 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-03, avg # of iterations = 2.4 total cpu time spent up to now is 100.0 secs total energy = -1477.65906560 Ry Harris-Foulkes estimate = -1477.89072084 Ry estimated scf accuracy < 0.87642149 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 5.0 total cpu time spent up to now is 118.0 secs total energy = -1477.85968569 Ry Harris-Foulkes estimate = -1478.15043613 Ry estimated scf accuracy < 4.31546614 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-04, avg # of iterations = 2.0 total cpu time spent up to now is 129.1 secs total energy = -1477.90351525 Ry Harris-Foulkes estimate = -1477.95240826 Ry estimated scf accuracy < 0.43284263 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 3.4 total cpu time spent up to now is 141.3 secs total energy = -1477.92906185 Ry Harris-Foulkes estimate = -1477.94738435 Ry estimated scf accuracy < 0.23758687 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.8 total cpu time spent up to now is 154.1 secs total energy = -1477.93622359 Ry Harris-Foulkes estimate = -1477.94158596 Ry estimated scf accuracy < 0.08194886 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-05, avg # of iterations = 3.5 total cpu time spent up to now is 166.3 secs total energy = -1477.93880334 Ry Harris-Foulkes estimate = -1477.93915430 Ry estimated scf accuracy < 0.00424183 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 8.6 total cpu time spent up to now is 184.6 secs total energy = -1477.93863095 Ry Harris-Foulkes estimate = -1477.93929652 Ry estimated scf accuracy < 0.00694708 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 2.2 total cpu time spent up to now is 195.7 secs total energy = -1477.93893692 Ry Harris-Foulkes estimate = -1477.93896777 Ry estimated scf accuracy < 0.00032396 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 4.2 total cpu time spent up to now is 209.3 secs total energy = -1477.93896847 Ry Harris-Foulkes estimate = -1477.93899585 Ry estimated scf accuracy < 0.00036870 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 1.0 total cpu time spent up to now is 219.7 secs total energy = -1477.93897780 Ry Harris-Foulkes estimate = -1477.93898228 Ry estimated scf accuracy < 0.00003869 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-08, avg # of iterations = 3.1 total cpu time spent up to now is 231.4 secs total energy = -1477.93897984 Ry Harris-Foulkes estimate = -1477.93898120 Ry estimated scf accuracy < 0.00001243 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-09, avg # of iterations = 3.3 total cpu time spent up to now is 243.5 secs total energy = -1477.93898108 Ry Harris-Foulkes estimate = -1477.93898119 Ry estimated scf accuracy < 0.00000112 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.09E-10, avg # of iterations = 4.0 total cpu time spent up to now is 258.2 secs total energy = -1477.93898142 Ry Harris-Foulkes estimate = -1477.93898141 Ry estimated scf accuracy < 0.00000004 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 3.6 total cpu time spent up to now is 272.8 secs total energy = -1477.93898145 Ry Harris-Foulkes estimate = -1477.93898144 Ry estimated scf accuracy < 0.00000005 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-11, avg # of iterations = 2.1 total cpu time spent up to now is 287.0 secs total energy = -1477.93898146 Ry Harris-Foulkes estimate = -1477.93898146 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-11, avg # of iterations = 2.0 total cpu time spent up to now is 298.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12641 PWs) bands (ev): -53.5002 -53.5002 -53.5001 -53.5001 -53.3945 -53.3945 -53.3246 -53.3246 -27.9376 -27.9376 -27.9372 -27.9372 -27.8887 -27.8887 -27.7599 -27.7599 -27.1220 -27.1220 -27.1216 -27.1216 -27.1195 -27.1195 -27.1058 -27.1058 -27.1054 -27.1054 -27.0169 -27.0169 -26.9468 -26.9468 -26.7833 -26.7833 -1.4280 -1.4280 0.3897 0.3897 0.5002 0.5002 0.5084 0.5084 0.8758 0.8758 1.2236 1.2236 1.2262 1.2262 2.1607 2.1607 4.6651 4.6651 4.6699 4.6699 4.7811 4.7811 5.0947 5.0947 6.3765 6.3765 6.4596 6.4596 6.7455 6.7455 6.7577 6.7577 6.7787 6.7787 6.7812 6.7812 6.8628 6.8628 6.8897 6.8897 6.8975 6.8975 6.9118 6.9118 6.9166 6.9166 7.2119 7.2119 7.2529 7.2529 7.2695 7.2695 7.2894 7.2894 7.3113 7.3113 7.3206 7.3206 7.4317 7.4317 7.4446 7.4446 7.5276 7.5276 7.5919 7.5919 7.6069 7.6069 7.6141 7.6141 7.6387 7.6387 7.7092 7.7092 7.7938 7.7938 7.8235 7.8235 7.8417 7.8417 7.8438 7.8438 7.8686 7.8686 7.8706 7.8706 8.0155 8.0155 8.0157 8.0157 8.0179 8.0179 8.1274 8.1274 8.1312 8.1312 8.1344 8.1344 8.3440 8.3440 8.5567 8.5567 8.9640 8.9640 9.0063 9.0063 9.0597 9.0597 9.1740 9.1740 9.1906 9.1906 9.2892 9.2892 9.3260 9.3260 9.3744 9.3744 9.3790 9.3790 9.7284 9.7284 10.4828 10.4828 10.5088 10.5088 10.5873 10.5873 10.6022 10.6022 11.4358 11.4358 11.6138 11.6138 11.6849 11.6849 11.9409 11.9409 11.9637 11.9637 12.1334 12.1334 12.1566 12.1566 12.1880 12.1880 12.6334 12.6334 12.7002 12.7002 12.8306 12.8306 12.9330 12.9330 13.0112 13.0112 13.0232 13.0232 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.4027 ( 12640 PWs) bands (ev): -53.5004 -53.5004 -53.5004 -53.5004 -53.3843 -53.3843 -53.3349 -53.3349 -27.9369 -27.9369 -27.9366 -27.9366 -27.8581 -27.8581 -27.7687 -27.7687 -27.1219 -27.1219 -27.1215 -27.1215 -27.1043 -27.1043 -27.1041 -27.1041 -27.0838 -27.0838 -27.0067 -27.0067 -26.9571 -26.9571 -26.8445 -26.8445 -1.1058 -1.1058 0.6076 0.6076 0.6715 0.6715 0.6790 0.6790 1.0031 1.0031 1.1870 1.1870 1.2346 1.2346 1.2379 1.2379 4.4784 4.4784 4.4854 4.4854 4.6083 4.6083 5.6555 5.6555 5.7839 5.7839 5.8048 5.8048 6.1709 6.1709 6.5124 6.5124 6.5621 6.5621 6.7175 6.7175 6.8424 6.8424 6.8544 6.8544 6.8551 6.8551 6.8800 6.8800 6.8939 6.8939 7.1700 7.1700 7.1806 7.1806 7.2768 7.2768 7.2811 7.2811 7.3185 7.3185 7.3443 7.3443 7.3918 7.3918 7.4407 7.4407 7.4504 7.4504 7.4997 7.4997 7.5392 7.5392 7.5564 7.5564 7.5576 7.5576 7.6616 7.6616 7.6821 7.6821 7.8182 7.8182 7.8313 7.8313 7.8623 7.8623 7.9036 7.9036 7.9206 7.9206 7.9669 7.9669 8.0407 8.0407 8.0667 8.0667 8.1785 8.1785 8.2414 8.2414 8.5555 8.5555 8.6037 8.6037 8.6610 8.6610 9.0791 9.0791 9.1177 9.1177 9.1824 9.1824 9.3552 9.3552 9.4776 9.4776 9.4975 9.4975 9.5472 9.5472 9.5953 9.5953 9.7604 9.7604 9.7753 9.7753 10.5606 10.5606 10.5850 10.5850 10.8930 10.8930 10.9385 10.9385 11.4484 11.4484 11.5030 11.5030 11.7593 11.7593 11.7632 11.7632 11.8899 11.8899 11.9549 11.9549 11.9843 11.9843 12.5005 12.5005 12.6648 12.6648 12.7423 12.7423 12.8591 12.8591 12.8679 12.8679 12.8852 12.8852 13.5360 13.5360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1564 0.1564 0.0065 0.0065 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 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 0.0000-0.8055 ( 12658 PWs) bands (ev): -53.5005 -53.5005 -53.5005 -53.5005 -53.3597 -53.3597 -53.3597 -53.3597 -27.9361 -27.9361 -27.9361 -27.9361 -27.8024 -27.8024 -27.8023 -27.8023 -27.1216 -27.1216 -27.1216 -27.1216 -27.1028 -27.1028 -27.1028 -27.1028 -26.9820 -26.9820 -26.9819 -26.9819 -26.9771 -26.9771 -26.9770 -26.9770 -0.1797 -0.1797 -0.1797 -0.1797 1.0081 1.0081 1.0081 1.0081 1.0445 1.0445 1.0445 1.0445 1.0496 1.0496 1.0496 1.0496 4.6138 4.6138 4.6138 4.6138 4.6760 4.6760 4.6760 4.6760 4.6856 4.6856 4.6856 4.6856 6.8212 6.8212 6.8212 6.8212 6.8659 6.8659 6.8659 6.8659 6.8704 6.8704 6.8704 6.8704 7.0252 7.0252 7.0252 7.0252 7.0626 7.0626 7.0626 7.0626 7.0634 7.0634 7.0634 7.0634 7.3138 7.3138 7.3138 7.3138 7.3217 7.3217 7.3217 7.3217 7.4266 7.4266 7.4266 7.4266 7.4534 7.4534 7.4534 7.4534 7.4962 7.4962 7.4962 7.4962 7.6770 7.6770 7.6770 7.6770 7.7177 7.7177 7.7177 7.7177 7.7250 7.7250 7.7251 7.7251 7.7917 7.7917 7.7917 7.7917 8.2954 8.2954 8.2954 8.2954 8.3404 8.3404 8.3404 8.3404 8.7185 8.7185 8.7185 8.7185 9.1892 9.1892 9.1892 9.1892 9.2455 9.2455 9.2455 9.2455 9.4782 9.4782 9.4782 9.4782 9.5829 9.5829 9.5829 9.5829 9.6212 9.6212 9.6212 9.6212 9.8301 9.8301 9.8301 9.8301 11.0079 11.0079 11.0079 11.0079 11.1145 11.1145 11.1146 11.1146 11.1219 11.1219 11.1219 11.1219 11.9003 11.9003 11.9003 11.9003 12.0065 12.0065 12.0065 12.0065 12.9201 12.9201 12.9201 12.9201 12.9324 12.9324 12.9324 12.9324 13.0932 13.0932 13.0933 13.0933 13.2310 13.2310 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 12637 PWs) bands (ev): -53.5002 -53.5002 -53.5002 -53.5002 -53.3945 -53.3945 -53.3246 -53.3246 -27.9375 -27.9375 -27.9373 -27.9373 -27.8886 -27.8886 -27.7599 -27.7599 -27.1221 -27.1221 -27.1217 -27.1217 -27.1193 -27.1193 -27.1056 -27.1056 -27.1055 -27.1055 -27.0169 -27.0169 -26.9468 -26.9468 -26.7833 -26.7833 -1.1485 -1.1485 -0.3656 -0.3656 0.2165 0.2165 0.3644 0.3644 1.2791 1.2791 1.4690 1.4690 1.7063 1.7063 2.1371 2.1371 4.6479 4.6479 4.8289 4.8289 5.3580 5.3580 5.3817 5.3817 6.1751 6.1751 6.3630 6.3630 6.4231 6.4231 6.4657 6.4657 6.5038 6.5038 6.5590 6.5590 6.5869 6.5869 6.6763 6.6763 6.7243 6.7243 6.7744 6.7744 6.8714 6.8714 6.9204 6.9204 7.0889 7.0889 7.1012 7.1012 7.1840 7.1840 7.2626 7.2626 7.2824 7.2824 7.3872 7.3872 7.4128 7.4128 7.4438 7.4438 7.4693 7.4693 7.5764 7.5764 7.5980 7.5980 7.6557 7.6557 7.6958 7.6958 7.8069 7.8069 7.8607 7.8607 7.9626 7.9626 8.0021 8.0021 8.0062 8.0062 8.0456 8.0456 8.0830 8.0830 8.1331 8.1331 8.1510 8.1510 8.1616 8.1616 8.2362 8.2362 8.4459 8.4459 8.4538 8.4538 8.7334 8.7334 8.8237 8.8237 8.9100 8.9100 9.1634 9.1634 9.2366 9.2366 9.3430 9.3430 9.4385 9.4385 9.4597 9.4597 9.6053 9.6053 9.9647 9.9647 10.0259 10.0259 10.2150 10.2150 10.3818 10.3818 10.6647 10.6647 10.7320 10.7320 10.9905 10.9905 11.0821 11.0821 11.6061 11.6061 11.8988 11.8988 11.9728 11.9728 12.0143 12.0143 12.1340 12.1340 12.1569 12.1569 12.2527 12.2527 12.4064 12.4064 12.7811 12.7811 12.9548 12.9548 12.9858 12.9858 13.0491 13.0491 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 k = 0.0000 0.3849 0.4027 ( 12644 PWs) bands (ev): -53.5004 -53.5004 -53.5004 -53.5004 -53.3843 -53.3843 -53.3349 -53.3349 -27.9368 -27.9368 -27.9367 -27.9367 -27.8581 -27.8581 -27.7687 -27.7687 -27.1218 -27.1218 -27.1216 -27.1216 -27.1043 -27.1043 -27.1041 -27.1041 -27.0838 -27.0838 -27.0067 -27.0067 -26.9571 -26.9571 -26.8445 -26.8445 -0.8356 -0.8356 -0.0906 -0.0906 0.4558 0.4558 0.5597 0.5597 1.2444 1.2444 1.2970 1.2970 1.3866 1.3866 1.4702 1.4702 4.7134 4.7134 4.8551 4.8551 5.0490 5.0490 5.5884 5.5884 5.6985 5.6985 5.8300 5.8300 5.9451 5.9451 6.3263 6.3263 6.4019 6.4019 6.5966 6.5966 6.7376 6.7376 6.7909 6.7909 6.8229 6.8229 6.9663 6.9663 6.9950 6.9950 7.0110 7.0110 7.0618 7.0618 7.1690 7.1690 7.2127 7.2127 7.2326 7.2326 7.2870 7.2870 7.3593 7.3593 7.4281 7.4281 7.4686 7.4686 7.4975 7.4975 7.5927 7.5927 7.6073 7.6073 7.6322 7.6322 7.6573 7.6573 7.6933 7.6933 7.7199 7.7199 7.8382 7.8382 7.8611 7.8611 7.8829 7.8829 7.9177 7.9177 7.9957 7.9957 8.1077 8.1077 8.1383 8.1383 8.2714 8.2714 8.3273 8.3273 8.4878 8.4878 8.5434 8.5434 8.5935 8.5935 8.8322 8.8322 8.9256 8.9256 9.0989 9.0989 9.1386 9.1386 9.2636 9.2636 9.4817 9.4817 9.7426 9.7426 9.8223 9.8223 9.9154 9.9154 10.0588 10.0588 10.1629 10.1629 10.4468 10.4468 11.0377 11.0377 11.1276 11.1276 11.4208 11.4208 11.5247 11.5247 11.6783 11.6783 11.6990 11.6990 11.9044 11.9044 11.9603 11.9603 12.0717 12.0717 12.0859 12.0859 12.2446 12.2446 12.4378 12.4378 12.5694 12.5694 12.7901 12.7901 13.0324 13.0324 13.5012 13.5012 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 k = 0.0000 0.3849-0.8055 ( 12632 PWs) bands (ev): -53.5005 -53.5005 -53.5005 -53.5005 -53.3597 -53.3597 -53.3597 -53.3597 -27.9361 -27.9361 -27.9361 -27.9361 -27.8024 -27.8024 -27.8023 -27.8023 -27.1216 -27.1216 -27.1216 -27.1216 -27.1028 -27.1028 -27.1028 -27.1028 -26.9820 -26.9820 -26.9819 -26.9819 -26.9771 -26.9771 -26.9770 -26.9770 0.0524 0.0524 0.0524 0.0524 0.6340 0.6340 0.6340 0.6340 0.9872 0.9872 0.9872 0.9872 1.0233 1.0233 1.0233 1.0233 4.9386 4.9386 4.9386 4.9386 5.0016 5.0016 5.0016 5.0016 5.3329 5.3329 5.3329 5.3329 6.3584 6.3584 6.3584 6.3584 6.5603 6.5603 6.5603 6.5603 6.6248 6.6248 6.6248 6.6248 6.8904 6.8904 6.8904 6.8904 7.0028 7.0028 7.0028 7.0028 7.1151 7.1151 7.1151 7.1151 7.2713 7.2713 7.2713 7.2713 7.3382 7.3382 7.3382 7.3382 7.4182 7.4182 7.4182 7.4182 7.4783 7.4783 7.4783 7.4783 7.5096 7.5096 7.5096 7.5096 7.6225 7.6225 7.6225 7.6225 7.6916 7.6916 7.6916 7.6916 7.7689 7.7689 7.7689 7.7689 7.8500 7.8500 7.8500 7.8500 8.1458 8.1458 8.1458 8.1458 8.2006 8.2006 8.2006 8.2006 8.5738 8.5738 8.5738 8.5738 8.7321 8.7321 8.7321 8.7321 8.9366 8.9366 8.9366 8.9366 9.4413 9.4413 9.4413 9.4413 9.5205 9.5205 9.5205 9.5205 9.8460 9.8460 9.8460 9.8460 10.8609 10.8609 10.8609 10.8609 10.9253 10.9253 10.9253 10.9253 11.1856 11.1856 11.1856 11.1856 11.5456 11.5456 11.5456 11.5456 11.7909 11.7909 11.7909 11.7909 11.9336 11.9336 11.9336 11.9336 12.1614 12.1614 12.1615 12.1615 12.5039 12.5039 12.5039 12.5039 12.9234 12.9234 12.9234 12.9234 13.6463 13.6464 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6627 0.6627 0.6623 0.6623 0.0170 0.0170 0.0170 0.0170 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 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 ( 12612 PWs) bands (ev): -53.5002 -53.5002 -53.5002 -53.5002 -53.3945 -53.3945 -53.3246 -53.3246 -27.9374 -27.9374 -27.9374 -27.9374 -27.8886 -27.8886 -27.7599 -27.7599 -27.1221 -27.1221 -27.1218 -27.1218 -27.1193 -27.1193 -27.1056 -27.1056 -27.1055 -27.1055 -27.0169 -27.0169 -26.9468 -26.9468 -26.7833 -26.7833 -0.6725 -0.6725 -0.5865 -0.5865 -0.5846 -0.5846 0.9730 0.9730 0.9748 0.9748 1.7764 1.7764 1.7779 1.7779 2.1151 2.1151 4.2572 4.2572 5.7500 5.7500 5.8020 5.8020 5.8746 5.8746 5.9206 5.9206 5.9779 5.9779 6.1095 6.1095 6.2259 6.2259 6.3054 6.3054 6.4906 6.4906 6.5495 6.5495 6.5670 6.5670 6.5898 6.5898 6.6182 6.6182 6.6337 6.6337 7.0662 7.0662 7.0953 7.0953 7.1341 7.1341 7.1543 7.1543 7.1713 7.1713 7.2721 7.2721 7.3220 7.3220 7.3312 7.3312 7.3901 7.3901 7.4530 7.4530 7.5060 7.5060 7.5679 7.5679 7.5699 7.5699 7.6274 7.6274 7.7100 7.7100 7.9015 7.9015 7.9859 7.9859 7.9968 7.9968 8.0008 8.0008 8.0635 8.0635 8.1175 8.1175 8.1281 8.1281 8.1370 8.1370 8.1619 8.1619 8.3744 8.3744 8.5282 8.5282 8.5442 8.5442 8.7218 8.7218 8.8916 8.8916 8.9059 8.9059 9.2346 9.2346 9.2659 9.2659 9.2975 9.2975 9.5523 9.5523 9.8451 9.8451 9.9931 9.9931 10.0217 10.0217 10.2917 10.2917 10.3541 10.3541 10.4170 10.4170 10.7946 10.7946 10.8058 10.8058 10.8724 10.8724 10.8786 10.8786 10.9406 10.9406 11.9043 11.9043 11.9158 11.9158 12.0719 12.0719 12.1199 12.1199 12.1388 12.1388 12.1574 12.1574 12.1692 12.1692 12.8994 12.8994 12.9788 12.9788 12.9988 12.9988 13.1135 13.1135 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9961 0.9961 0.9912 0.9912 0.4577 0.4577 0.3487 0.3487 0.0056 0.0056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4027 ( 12663 PWs) bands (ev): -53.5004 -53.5004 -53.5004 -53.5004 -53.3843 -53.3843 -53.3349 -53.3349 -27.9368 -27.9368 -27.9368 -27.9368 -27.8581 -27.8581 -27.7687 -27.7687 -27.1217 -27.1217 -27.1217 -27.1217 -27.1042 -27.1042 -27.1042 -27.1042 -27.0838 -27.0838 -27.0067 -27.0067 -26.9571 -26.9571 -26.8445 -26.8445 -0.3807 -0.3807 -0.2974 -0.2974 -0.2956 -0.2956 1.0783 1.0783 1.0789 1.0789 1.3859 1.3859 1.3866 1.3866 1.5226 1.5226 4.6057 4.6057 5.3858 5.3858 5.3909 5.3909 5.5903 5.5903 5.7615 5.7615 5.8641 5.8641 5.9325 5.9325 5.9691 5.9691 6.1742 6.1742 6.5518 6.5518 6.6191 6.6191 6.6559 6.6559 6.8878 6.8878 6.8998 6.8998 6.9751 6.9751 7.0922 7.0922 7.1000 7.1000 7.1101 7.1101 7.1381 7.1381 7.2703 7.2703 7.2792 7.2792 7.3815 7.3815 7.4522 7.4522 7.4553 7.4553 7.5063 7.5063 7.5260 7.5260 7.6238 7.6238 7.6461 7.6461 7.6734 7.6734 7.6817 7.6817 7.7003 7.7003 7.7425 7.7425 7.7590 7.7590 7.8651 7.8651 7.9931 7.9931 8.0131 8.0131 8.0943 8.0943 8.1032 8.1032 8.1473 8.1473 8.2717 8.2717 8.4361 8.4361 8.4584 8.4584 8.8297 8.8297 8.8454 8.8454 8.8766 8.8766 9.1905 9.1905 9.2123 9.2123 9.3347 9.3347 9.3927 9.3927 9.5483 9.5483 9.7232 9.7232 9.7243 9.7243 10.2029 10.2029 10.2033 10.2033 11.1083 11.1083 11.1198 11.1198 11.1496 11.1496 11.1971 11.1971 11.4404 11.4404 11.4477 11.4477 11.6694 11.6694 11.6966 11.6966 11.9340 11.9340 11.9384 11.9384 12.0674 12.0674 12.2010 12.2010 12.5168 12.5168 12.5467 12.5467 12.5931 12.5931 13.1777 13.1777 13.2533 13.2533 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.8055 ( 12666 PWs) bands (ev): -53.5005 -53.5005 -53.5005 -53.5005 -53.3597 -53.3597 -53.3597 -53.3597 -27.9361 -27.9361 -27.9361 -27.9361 -27.8024 -27.8024 -27.8023 -27.8023 -27.1216 -27.1216 -27.1216 -27.1216 -27.1028 -27.1028 -27.1028 -27.1028 -26.9820 -26.9820 -26.9819 -26.9819 -26.9771 -26.9771 -26.9770 -26.9770 0.4366 0.4366 0.4376 0.4376 0.4769 0.4769 0.4772 0.4772 0.4791 0.4791 0.4816 0.4816 1.2033 1.2033 1.2063 1.2063 5.2488 5.2488 5.2971 5.2971 5.4883 5.4883 5.5658 5.5658 5.5828 5.5828 5.6255 5.6255 5.7555 5.7555 5.7890 5.7890 5.9456 5.9456 5.9951 5.9951 6.7672 6.7672 6.8222 6.8222 6.8625 6.8625 6.9229 6.9229 6.9576 6.9576 7.0246 7.0246 7.0338 7.0338 7.0473 7.0473 7.2808 7.2808 7.3010 7.3010 7.3144 7.3144 7.3303 7.3303 7.3989 7.3989 7.4184 7.4184 7.4489 7.4489 7.4885 7.4885 7.4977 7.4977 7.5303 7.5303 7.5619 7.5619 7.6325 7.6325 7.6817 7.6817 7.7043 7.7043 7.7595 7.7595 7.8129 7.8129 7.9515 7.9515 7.9606 7.9606 8.1810 8.1810 8.2428 8.2428 8.2547 8.2547 8.2726 8.2726 8.4155 8.4155 8.4612 8.4612 8.4711 8.4711 8.5057 8.5057 8.7545 8.7545 8.8003 8.8003 9.2298 9.2298 9.2667 9.2667 9.6052 9.6052 9.6355 9.6355 9.9515 9.9515 9.9803 9.9803 10.8747 10.8747 10.9249 10.9249 10.9264 10.9264 10.9322 10.9322 11.5059 11.5059 11.5280 11.5280 11.5857 11.5857 11.5974 11.5974 11.7142 11.7142 11.7357 11.7357 11.8348 11.8348 11.8447 11.8447 11.8516 11.8516 11.9098 11.9098 12.3933 12.3933 12.5335 12.5335 13.2252 13.2252 13.2832 13.2832 13.3545 13.3545 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4170 0.4170 0.0176 0.0176 0.0157 0.0157 0.0103 0.0103 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 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 0.3849-0.4027 ( 12644 PWs) bands (ev): -53.5004 -53.5004 -53.5004 -53.5004 -53.3843 -53.3843 -53.3349 -53.3349 -27.9368 -27.9368 -27.9367 -27.9367 -27.8581 -27.8581 -27.7687 -27.7687 -27.1218 -27.1218 -27.1216 -27.1216 -27.1043 -27.1043 -27.1041 -27.1041 -27.0838 -27.0838 -27.0067 -27.0067 -26.9571 -26.9571 -26.8445 -26.8445 -0.8356 -0.8356 -0.0906 -0.0906 0.4558 0.4558 0.5597 0.5597 1.2444 1.2444 1.2970 1.2970 1.3866 1.3866 1.4702 1.4702 4.7134 4.7134 4.8551 4.8551 5.0490 5.0490 5.5884 5.5884 5.6985 5.6985 5.8300 5.8300 5.9451 5.9451 6.3263 6.3263 6.4019 6.4019 6.5966 6.5966 6.7376 6.7376 6.7909 6.7909 6.8229 6.8229 6.9663 6.9663 6.9950 6.9950 7.0110 7.0110 7.0618 7.0618 7.1690 7.1690 7.2127 7.2127 7.2326 7.2326 7.2870 7.2870 7.3593 7.3593 7.4281 7.4281 7.4686 7.4686 7.4975 7.4975 7.5927 7.5927 7.6073 7.6073 7.6322 7.6322 7.6573 7.6573 7.6933 7.6933 7.7199 7.7199 7.8382 7.8382 7.8611 7.8611 7.8829 7.8829 7.9177 7.9177 7.9957 7.9957 8.1077 8.1077 8.1383 8.1383 8.2714 8.2714 8.3273 8.3273 8.4878 8.4878 8.5434 8.5434 8.5935 8.5935 8.8322 8.8322 8.9256 8.9256 9.0989 9.0989 9.1386 9.1386 9.2636 9.2636 9.4817 9.4817 9.7426 9.7426 9.8223 9.8223 9.9154 9.9154 10.0588 10.0588 10.1629 10.1629 10.4468 10.4468 11.0377 11.0377 11.1276 11.1276 11.4208 11.4208 11.5247 11.5247 11.6783 11.6783 11.6990 11.6990 11.9044 11.9044 11.9603 11.9603 12.0717 12.0717 12.0859 12.0859 12.2446 12.2446 12.4378 12.4378 12.5694 12.5694 12.7901 12.7901 13.0324 13.0324 13.5012 13.5012 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.0000 0.0000 the Fermi energy is 10.8701 ev ! total energy = -1477.93898146 Ry Harris-Foulkes estimate = -1477.93898146 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -685.29657295 Ry hartree contribution = 475.83473355 Ry xc contribution = -447.84604054 Ry ewald contribution = -820.63030327 Ry smearing contrib. (-TS) = -0.00079824 Ry convergence has been achieved in 21 iterations Writing output data file V2Cu3Sb4.save init_run : 5.69s CPU 6.03s WALL ( 1 calls) electrons : 277.44s CPU 288.93s WALL ( 1 calls) Called by init_run: wfcinit : 4.34s CPU 4.40s WALL ( 1 calls) potinit : 0.17s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 221.51s CPU 223.23s WALL ( 21 calls) sum_band : 45.34s CPU 50.27s WALL ( 21 calls) v_of_rho : 0.73s CPU 0.75s WALL ( 22 calls) v_h : 0.06s CPU 0.07s WALL ( 22 calls) v_xc : 0.66s CPU 0.68s WALL ( 22 calls) newd : 9.31s CPU 14.29s WALL ( 22 calls) mix_rho : 0.46s CPU 0.47s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.43s WALL ( 430 calls) cegterg : 212.10s CPU 213.77s WALL ( 210 calls) Called by sum_band: sum_band:bec : 4.82s CPU 4.87s WALL ( 210 calls) addusdens : 6.58s CPU 11.26s WALL ( 21 calls) Called by *egterg: h_psi : 125.36s CPU 126.82s WALL ( 907 calls) s_psi : 20.40s CPU 20.42s WALL ( 907 calls) g_psi : 0.10s CPU 0.14s WALL ( 687 calls) cdiaghg : 49.93s CPU 50.28s WALL ( 897 calls) cegterg:over : 7.88s CPU 7.76s WALL ( 687 calls) cegterg:upda : 5.32s CPU 5.21s WALL ( 687 calls) cegterg:last : 2.29s CPU 2.28s WALL ( 210 calls) cdiaghg:chol : 2.36s CPU 2.40s WALL ( 897 calls) cdiaghg:inve : 1.81s CPU 1.93s WALL ( 897 calls) cdiaghg:para : 3.84s CPU 4.00s WALL ( 1794 calls) Called by h_psi: h_psi:vloc : 94.56s CPU 96.17s WALL ( 907 calls) h_psi:vnl : 30.58s CPU 30.43s WALL ( 907 calls) add_vuspsi : 16.26s CPU 16.27s WALL ( 907 calls) General routines calbec : 20.17s CPU 19.98s WALL ( 1117 calls) fft : 1.76s CPU 1.83s WALL ( 666 calls) ffts : 0.10s CPU 0.11s WALL ( 172 calls) fftw : 105.32s CPU 107.16s WALL ( 469160 calls) interpolate : 0.55s CPU 0.57s WALL ( 172 calls) Parallel routines fft_scatter : 68.54s CPU 69.87s WALL ( 469998 calls) PWSCF : 4m50.89s CPU 5m 5.12s WALL This run was terminated on: 15:55:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=