Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:38:25 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 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 57 47 13 2445 1833 265 Max 58 48 14 2449 1856 267 Sum 4153 3427 955 176175 132771 19195 bravais-lattice index = 14 lattice parameter (alat) = 13.6296 a.u. unit-cell volume = 1790.3463 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 13.629628 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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. # 2 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. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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 O 6.00 15.99940 O( 1.00) Sb 5.00 121.76000 Sb( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 176175 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 132771 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.10 Mb ( 468, 154) NL pseudopotentials 1.29 Mb ( 234, 360) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2446) G-vector shells 0.01 Mb ( 840) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.40 Mb ( 468, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.69 Mb ( 360, 2, 154) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 127.97248, renormalised to 128.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 67.9 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 20.5 secs total energy = -842.63426558 Ry Harris-Foulkes estimate = -857.03405722 Ry estimated scf accuracy < 17.25355189 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 52.6 secs total energy = -828.15888036 Ry Harris-Foulkes estimate = -887.04449056 Ry estimated scf accuracy < 230.75918041 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 94.9 secs total energy = -854.36053915 Ry Harris-Foulkes estimate = -854.46483350 Ry estimated scf accuracy < 0.39623464 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-04, avg # of iterations = 5.5 total cpu time spent up to now is 118.6 secs total energy = -854.37134292 Ry Harris-Foulkes estimate = -854.40547886 Ry estimated scf accuracy < 0.11253965 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-05, avg # of iterations = 4.8 total cpu time spent up to now is 141.7 secs total energy = -854.41874015 Ry Harris-Foulkes estimate = -854.49895949 Ry estimated scf accuracy < 1.08236191 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.79E-05, avg # of iterations = 1.0 total cpu time spent up to now is 154.1 secs total energy = -854.45172577 Ry Harris-Foulkes estimate = -854.45405107 Ry estimated scf accuracy < 0.00862783 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.74E-06, avg # of iterations = 5.7 total cpu time spent up to now is 171.6 secs total energy = -854.45349242 Ry Harris-Foulkes estimate = -854.45389922 Ry estimated scf accuracy < 0.00156542 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 3.8 total cpu time spent up to now is 184.6 secs total energy = -854.45364473 Ry Harris-Foulkes estimate = -854.45384357 Ry estimated scf accuracy < 0.00047190 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-07, avg # of iterations = 3.8 total cpu time spent up to now is 200.2 secs total energy = -854.45379857 Ry Harris-Foulkes estimate = -854.45384732 Ry estimated scf accuracy < 0.00016080 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 2.4 total cpu time spent up to now is 211.2 secs total energy = -854.45381330 Ry Harris-Foulkes estimate = -854.45382498 Ry estimated scf accuracy < 0.00002755 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 3.5 total cpu time spent up to now is 226.1 secs total energy = -854.45382086 Ry Harris-Foulkes estimate = -854.45382167 Ry estimated scf accuracy < 0.00000391 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-09, avg # of iterations = 2.3 total cpu time spent up to now is 237.3 secs total energy = -854.45382102 Ry Harris-Foulkes estimate = -854.45382127 Ry estimated scf accuracy < 0.00000082 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-10, avg # of iterations = 3.6 total cpu time spent up to now is 254.0 secs total energy = -854.45382125 Ry Harris-Foulkes estimate = -854.45382127 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-11, avg # of iterations = 3.3 total cpu time spent up to now is 269.1 secs total energy = -854.45382126 Ry Harris-Foulkes estimate = -854.45382127 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-11, avg # of iterations = 1.0 total cpu time spent up to now is 279.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16529 PWs) bands (ev): -41.7966 -41.7966 -41.7881 -41.7881 -41.7880 -41.7880 -41.7880 -41.7880 -15.3858 -15.3858 -14.9409 -14.9409 -14.9409 -14.9409 -14.8725 -14.8725 -14.6801 -14.6801 -14.6800 -14.6800 -14.2214 -14.2214 -14.1108 -14.1108 -14.0660 -14.0660 -14.0660 -14.0660 -14.0245 -14.0245 -14.0244 -14.0244 -12.6586 -12.6586 -11.3269 -11.3269 -11.3269 -11.3269 -11.3268 -11.3268 -10.6220 -10.6220 -10.6220 -10.6220 -10.2650 -10.2650 -10.0486 -10.0486 -10.0486 -10.0486 -10.0249 -10.0249 -9.9218 -9.9218 -9.9218 -9.9218 -4.7401 -4.7401 -3.0531 -3.0531 -3.0531 -3.0531 -3.0530 -3.0530 0.7306 0.7306 1.5981 1.5981 1.5981 1.5981 1.6234 1.6234 1.7101 1.7101 2.3080 2.3080 2.4387 2.4387 2.4387 2.4387 2.4433 2.4433 2.5796 2.5796 2.5796 2.5796 2.5933 2.5933 2.8978 2.8978 2.8978 2.8978 2.9267 2.9267 2.9552 2.9552 2.9552 2.9552 3.0908 3.0908 3.1411 3.1411 3.1411 3.1411 4.3243 4.3243 4.3412 4.3412 4.3412 4.3412 4.4475 4.4475 4.4475 4.4475 4.4656 4.4656 4.5837 4.5837 4.5905 4.5905 4.5905 4.5905 4.6052 4.6052 4.6052 4.6052 4.6871 4.6871 4.6871 4.6871 4.7347 4.7347 4.7598 4.7598 4.8087 4.8087 4.8087 4.8087 6.3020 6.3020 6.3020 6.3020 6.4863 6.4863 7.7588 7.7588 7.7588 7.7588 7.9603 7.9603 8.5513 8.5513 8.8373 8.8374 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 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 0.3062 ( 16559 PWs) bands (ev): -41.7957 -41.7957 -41.7890 -41.7890 -41.7880 -41.7880 -41.7880 -41.7880 -15.3262 -15.3262 -14.9121 -14.9121 -14.9093 -14.9093 -14.8345 -14.8345 -14.6478 -14.6478 -14.6266 -14.6266 -14.3660 -14.3660 -14.2254 -14.2254 -14.1713 -14.1713 -14.1300 -14.1300 -14.0474 -14.0474 -14.0410 -14.0410 -12.4319 -12.4319 -11.3022 -11.3022 -11.2394 -11.2394 -11.2364 -11.2364 -10.5608 -10.5608 -10.5589 -10.5589 -10.3315 -10.3315 -10.1278 -10.1278 -10.1098 -10.1098 -10.0986 -10.0986 -9.9728 -9.9728 -9.9559 -9.9559 -4.5732 -4.5732 -3.3344 -3.3344 -2.9842 -2.9842 -2.9837 -2.9837 0.8093 0.8093 1.2293 1.2293 1.5920 1.5920 1.5972 1.5972 2.0193 2.0193 2.0573 2.0573 2.1978 2.1978 2.2873 2.2873 2.4543 2.4543 2.4678 2.4678 2.4911 2.4911 2.6763 2.6763 2.6975 2.6975 2.8624 2.8624 2.8960 2.8960 2.9056 2.9056 3.2102 3.2102 3.2312 3.2312 3.7521 3.7521 3.7656 3.7656 4.0971 4.0971 4.1929 4.1929 4.2677 4.2677 4.3167 4.3167 4.4050 4.4050 4.4146 4.4146 4.4594 4.4594 4.4777 4.4777 4.5337 4.5337 4.6177 4.6177 4.6279 4.6279 4.9536 4.9536 5.0363 5.0363 5.0405 5.0405 5.0641 5.0641 5.0749 5.0749 5.0906 5.0906 5.6928 5.6928 6.2901 6.2901 6.4518 6.4518 7.3379 7.3379 7.6371 7.6371 7.6474 7.6474 8.1450 8.1450 8.4369 8.4369 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 0.6997 0.6997 0.0053 0.0053 0.0039 0.0039 0.0007 0.0007 0.0003 0.0003 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 k = 0.0000 0.0000-0.6124 ( 16558 PWs) bands (ev): -41.7944 -41.7944 -41.7903 -41.7903 -41.7880 -41.7880 -41.7880 -41.7880 -15.2548 -15.2548 -14.8878 -14.8878 -14.8438 -14.8438 -14.7973 -14.7973 -14.5881 -14.5881 -14.4820 -14.4820 -14.4776 -14.4776 -14.4699 -14.4699 -14.3936 -14.3936 -14.1390 -14.1390 -14.0492 -14.0492 -14.0453 -14.0453 -12.2215 -12.2215 -11.2615 -11.2615 -11.1568 -11.1568 -11.1513 -11.1513 -10.4626 -10.4626 -10.3894 -10.3894 -10.3778 -10.3778 -10.3136 -10.3136 -10.3112 -10.3112 -10.1572 -10.1572 -9.9963 -9.9963 -9.9712 -9.9712 -4.3141 -4.3141 -3.6872 -3.6872 -2.9116 -2.9116 -2.9105 -2.9105 0.5241 0.5241 1.4170 1.4170 1.4220 1.4220 1.5504 1.5504 2.0255 2.0255 2.0914 2.0914 2.2947 2.2947 2.3371 2.3371 2.3974 2.3974 2.4441 2.4441 2.5535 2.5535 2.5833 2.5833 2.6160 2.6160 2.6264 2.6264 2.6730 2.6730 2.9546 2.9546 3.4608 3.4608 3.6735 3.6735 3.7262 3.7262 4.0946 4.0946 4.0986 4.0986 4.2809 4.2809 4.3544 4.3544 4.3883 4.3883 4.3907 4.3907 4.4529 4.4529 4.4770 4.4770 4.5282 4.5282 4.7138 4.7138 4.7307 4.7307 4.8045 4.8045 4.9408 4.9408 4.9440 4.9440 5.0204 5.0204 5.0292 5.0292 5.2363 5.2363 5.2707 5.2707 5.2822 5.2822 6.2814 6.2814 6.4144 6.4144 6.6795 6.6795 7.5551 7.5551 7.5711 7.5711 7.6390 7.6390 7.9866 7.9866 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 0.8562 0.8562 0.8254 0.8254 0.0169 0.0169 0.0089 0.0089 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 0.2887-0.1021 ( 16559 PWs) bands (ev): -41.7957 -41.7957 -41.7889 -41.7889 -41.7881 -41.7881 -41.7880 -41.7880 -15.3262 -15.3262 -14.9121 -14.9121 -14.9092 -14.9092 -14.8345 -14.8345 -14.6478 -14.6478 -14.6265 -14.6265 -14.3660 -14.3660 -14.2254 -14.2254 -14.1712 -14.1712 -14.1300 -14.1300 -14.0474 -14.0474 -14.0410 -14.0410 -12.4319 -12.4319 -11.3022 -11.3022 -11.2394 -11.2394 -11.2364 -11.2364 -10.5608 -10.5608 -10.5589 -10.5589 -10.3314 -10.3314 -10.1278 -10.1278 -10.1098 -10.1098 -10.0986 -10.0986 -9.9728 -9.9728 -9.9560 -9.9560 -4.5732 -4.5732 -3.3344 -3.3344 -2.9842 -2.9842 -2.9837 -2.9837 0.8093 0.8093 1.2293 1.2293 1.5921 1.5921 1.5972 1.5972 2.0193 2.0193 2.0573 2.0573 2.1978 2.1978 2.2873 2.2873 2.4543 2.4543 2.4678 2.4678 2.4911 2.4911 2.6763 2.6763 2.6975 2.6975 2.8624 2.8624 2.8960 2.8960 2.9056 2.9056 3.2102 3.2102 3.2312 3.2312 3.7521 3.7521 3.7656 3.7656 4.0971 4.0971 4.1929 4.1929 4.2677 4.2677 4.3167 4.3167 4.4050 4.4050 4.4146 4.4146 4.4594 4.4594 4.4777 4.4777 4.5337 4.5337 4.6177 4.6177 4.6279 4.6279 4.9536 4.9536 5.0363 5.0363 5.0405 5.0405 5.0641 5.0641 5.0749 5.0749 5.0906 5.0906 5.6928 5.6928 6.2902 6.2902 6.4518 6.4518 7.3379 7.3379 7.6371 7.6371 7.6474 7.6474 8.1450 8.1450 8.4378 8.4379 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 0.6997 0.6997 0.0053 0.0053 0.0039 0.0039 0.0007 0.0007 0.0003 0.0003 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 k = 0.0000 0.2887 0.2041 ( 16569 PWs) bands (ev): -41.7953 -41.7953 -41.7893 -41.7893 -41.7881 -41.7881 -41.7880 -41.7880 -15.2992 -15.2992 -14.9576 -14.9576 -14.8575 -14.8575 -14.7987 -14.7987 -14.6607 -14.6607 -14.6019 -14.6019 -14.3786 -14.3786 -14.2406 -14.2406 -14.2331 -14.2331 -14.1554 -14.1554 -14.0711 -14.0711 -14.0568 -14.0568 -12.3341 -12.3341 -11.4230 -11.4230 -11.1454 -11.1454 -11.1426 -11.1426 -10.5970 -10.5970 -10.5033 -10.5033 -10.3380 -10.3380 -10.1723 -10.1723 -10.1607 -10.1607 -10.0520 -10.0520 -10.0076 -10.0076 -9.9886 -9.9886 -4.5128 -4.5128 -3.3668 -3.3668 -2.9936 -2.9936 -2.9934 -2.9934 0.8930 0.8930 1.2480 1.2480 1.4799 1.4799 1.4802 1.4802 1.6626 1.6626 2.1460 2.1460 2.1672 2.1672 2.3959 2.3959 2.4074 2.4074 2.5990 2.5990 2.6152 2.6152 2.7400 2.7400 2.7869 2.7869 2.7944 2.7944 2.8822 2.8822 3.0072 3.0072 3.0147 3.0147 3.7045 3.7045 3.7106 3.7106 3.7708 3.7708 3.8891 3.8891 3.9031 3.9031 4.1504 4.1504 4.3236 4.3236 4.3253 4.3253 4.5491 4.5491 4.6154 4.6154 4.6374 4.6374 4.6397 4.6397 4.6712 4.6712 4.8196 4.8196 4.8399 4.8399 5.0049 5.0049 5.0137 5.0137 5.0972 5.0972 5.1421 5.1421 5.1649 5.1649 5.6392 5.6392 6.2336 6.2336 6.3551 6.3551 7.3477 7.3477 7.3585 7.3585 7.8517 7.8517 8.0676 8.0676 8.1149 8.1149 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 0.9999 0.9999 0.0510 0.0510 0.0272 0.0272 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 k = 0.0000 0.2887-0.7144 ( 16564 PWs) bands (ev): -41.7938 -41.7938 -41.7909 -41.7909 -41.7881 -41.7881 -41.7880 -41.7880 -15.2000 -15.2000 -14.9775 -14.9775 -14.8031 -14.8031 -14.7274 -14.7274 -14.6081 -14.6081 -14.5433 -14.5433 -14.4758 -14.4758 -14.4316 -14.4316 -14.2838 -14.2838 -14.2172 -14.2172 -14.1720 -14.1720 -14.0669 -14.0669 -12.0480 -12.0480 -11.5009 -11.5009 -11.0343 -11.0343 -11.0108 -11.0108 -10.5083 -10.5083 -10.4504 -10.4504 -10.3767 -10.3767 -10.3058 -10.3058 -10.2355 -10.2355 -10.1399 -10.1399 -10.0722 -10.0722 -10.0216 -10.0216 -4.2257 -4.2257 -3.7163 -3.7163 -2.9577 -2.9577 -2.9220 -2.9220 0.7721 0.7721 1.2183 1.2183 1.4252 1.4252 1.4681 1.4681 1.5776 1.5776 2.0354 2.0354 2.0683 2.0683 2.1541 2.1541 2.2115 2.2115 2.6115 2.6115 2.6532 2.6532 2.7435 2.7435 2.8007 2.8007 2.8740 2.8740 3.0952 3.0952 3.3085 3.3085 3.4850 3.4850 3.6821 3.6821 3.7837 3.7837 3.8757 3.8757 4.0180 4.0180 4.0671 4.0671 4.1623 4.1623 4.2469 4.2469 4.3952 4.3952 4.5288 4.5288 4.5603 4.5603 4.6771 4.6771 4.7161 4.7161 4.8058 4.8058 4.8320 4.8320 4.9659 4.9659 4.9921 4.9921 4.9990 4.9990 5.1509 5.1509 5.1742 5.1742 5.2750 5.2750 5.3117 5.3117 6.2091 6.2091 6.3399 6.3399 6.8375 6.8375 7.2282 7.2282 7.6354 7.6354 7.8829 7.8829 7.9257 7.9257 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 0.9999 0.9999 0.4844 0.4844 0.1210 0.1210 0.0762 0.0762 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 0.2887-0.4082 ( 16590 PWs) bands (ev): -41.7944 -41.7944 -41.7902 -41.7902 -41.7881 -41.7881 -41.7880 -41.7880 -15.2421 -15.2421 -14.9351 -14.9351 -14.8486 -14.8486 -14.7688 -14.7688 -14.6267 -14.6267 -14.5574 -14.5574 -14.4840 -14.4840 -14.3025 -14.3025 -14.2485 -14.2485 -14.1998 -14.1998 -14.1673 -14.1673 -14.0628 -14.0628 -12.1659 -12.1659 -11.4022 -11.4022 -11.1273 -11.1273 -11.0703 -11.0703 -10.5281 -10.5281 -10.4502 -10.4502 -10.3949 -10.3949 -10.2339 -10.2339 -10.2070 -10.2070 -10.1060 -10.1060 -10.0717 -10.0717 -9.9982 -9.9982 -4.3418 -4.3418 -3.5961 -3.5961 -2.9893 -2.9893 -2.9120 -2.9120 0.8419 0.8419 1.1170 1.1170 1.5551 1.5551 1.6514 1.6514 1.6750 1.6750 1.7434 1.7434 2.2182 2.2182 2.2532 2.2532 2.2754 2.2754 2.4869 2.4869 2.4966 2.4966 2.6213 2.6213 2.7495 2.7495 2.8958 2.8958 3.1246 3.1246 3.2881 3.2881 3.4966 3.4966 3.6144 3.6144 3.8374 3.8374 3.9393 3.9393 3.9662 3.9662 3.9791 3.9791 4.2027 4.2027 4.3371 4.3371 4.3649 4.3649 4.4144 4.4144 4.5316 4.5316 4.5519 4.5519 4.5966 4.5966 4.7769 4.7769 4.8343 4.8343 4.9566 4.9566 5.0403 5.0403 5.1668 5.1668 5.1725 5.1725 5.1909 5.1909 5.2001 5.2001 5.2310 5.2310 6.2270 6.2270 6.4234 6.4234 6.9246 6.9246 7.4512 7.4512 7.6696 7.6696 7.7734 7.7734 8.0058 8.0058 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 0.9999 0.9999 0.6511 0.6511 0.0040 0.0040 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 = 0.0000-0.5774 0.2041 ( 16558 PWs) bands (ev): -41.7945 -41.7945 -41.7901 -41.7901 -41.7881 -41.7881 -41.7880 -41.7880 -15.2548 -15.2548 -14.8878 -14.8878 -14.8437 -14.8437 -14.7973 -14.7973 -14.5881 -14.5881 -14.4820 -14.4820 -14.4775 -14.4775 -14.4699 -14.4699 -14.3935 -14.3935 -14.1391 -14.1391 -14.0493 -14.0493 -14.0453 -14.0453 -12.2215 -12.2215 -11.2615 -11.2615 -11.1568 -11.1568 -11.1513 -11.1513 -10.4626 -10.4626 -10.3894 -10.3894 -10.3778 -10.3778 -10.3136 -10.3136 -10.3112 -10.3112 -10.1572 -10.1572 -9.9963 -9.9963 -9.9712 -9.9712 -4.3141 -4.3141 -3.6872 -3.6872 -2.9116 -2.9116 -2.9105 -2.9105 0.5241 0.5241 1.4170 1.4170 1.4220 1.4220 1.5504 1.5504 2.0255 2.0255 2.0914 2.0914 2.2947 2.2947 2.3371 2.3371 2.3974 2.3974 2.4441 2.4441 2.5535 2.5535 2.5833 2.5833 2.6160 2.6160 2.6264 2.6264 2.6730 2.6730 2.9546 2.9546 3.4608 3.4608 3.6735 3.6735 3.7262 3.7262 4.0946 4.0946 4.0986 4.0986 4.2809 4.2809 4.3544 4.3544 4.3883 4.3883 4.3907 4.3907 4.4529 4.4529 4.4770 4.4770 4.5281 4.5281 4.7138 4.7138 4.7307 4.7307 4.8045 4.8045 4.9408 4.9408 4.9440 4.9440 5.0204 5.0204 5.0292 5.0292 5.2363 5.2363 5.2707 5.2707 5.2822 5.2822 6.2814 6.2814 6.4144 6.4144 6.6795 6.6795 7.5551 7.5551 7.5711 7.5711 7.6390 7.6390 7.9865 7.9865 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 0.8562 0.8562 0.8253 0.8253 0.0169 0.0169 0.0089 0.0089 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 = 0.0000-0.5774 0.5103 ( 16564 PWs) bands (ev): -41.7938 -41.7938 -41.7908 -41.7908 -41.7881 -41.7881 -41.7880 -41.7880 -15.2000 -15.2000 -14.9775 -14.9775 -14.8031 -14.8031 -14.7274 -14.7274 -14.6081 -14.6081 -14.5433 -14.5433 -14.4758 -14.4758 -14.4315 -14.4315 -14.2838 -14.2838 -14.2172 -14.2172 -14.1721 -14.1721 -14.0669 -14.0669 -12.0480 -12.0480 -11.5009 -11.5009 -11.0343 -11.0343 -11.0108 -11.0108 -10.5083 -10.5083 -10.4504 -10.4504 -10.3767 -10.3767 -10.3058 -10.3058 -10.2356 -10.2356 -10.1399 -10.1399 -10.0722 -10.0722 -10.0216 -10.0216 -4.2257 -4.2257 -3.7163 -3.7163 -2.9577 -2.9577 -2.9220 -2.9220 0.7721 0.7721 1.2183 1.2183 1.4252 1.4252 1.4681 1.4681 1.5776 1.5776 2.0354 2.0354 2.0683 2.0683 2.1541 2.1541 2.2115 2.2115 2.6115 2.6115 2.6532 2.6532 2.7435 2.7435 2.8007 2.8007 2.8740 2.8740 3.0952 3.0952 3.3085 3.3085 3.4850 3.4850 3.6821 3.6821 3.7837 3.7837 3.8757 3.8757 4.0180 4.0180 4.0671 4.0671 4.1623 4.1623 4.2469 4.2469 4.3952 4.3952 4.5288 4.5288 4.5603 4.5603 4.6771 4.6771 4.7161 4.7161 4.8058 4.8058 4.8320 4.8320 4.9659 4.9659 4.9921 4.9921 4.9990 4.9990 5.1509 5.1509 5.1742 5.1742 5.2750 5.2750 5.3117 5.3117 6.2091 6.2091 6.3399 6.3399 6.8375 6.8375 7.2282 7.2282 7.6354 7.6354 7.8829 7.8829 7.9258 7.9258 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 0.9999 0.9999 0.4843 0.4843 0.1210 0.1210 0.0762 0.0762 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 = 0.0000-0.5774-0.4082 ( 16670 PWs) bands (ev): -41.7923 -41.7923 -41.7923 -41.7923 -41.7882 -41.7882 -41.7881 -41.7881 -15.0958 -15.0958 -15.0958 -15.0958 -14.6708 -14.6708 -14.6708 -14.6708 -14.5830 -14.5830 -14.5830 -14.5830 -14.4679 -14.4679 -14.4678 -14.4678 -14.3935 -14.3935 -14.3935 -14.3935 -14.0720 -14.0720 -14.0719 -14.0719 -11.7795 -11.7795 -11.7794 -11.7794 -10.9000 -10.9000 -10.9000 -10.9000 -10.5025 -10.5025 -10.5025 -10.5025 -10.3580 -10.3580 -10.3580 -10.3580 -10.2428 -10.2428 -10.2428 -10.2428 -10.0468 -10.0468 -10.0467 -10.0467 -3.9667 -3.9667 -3.9667 -3.9667 -2.9319 -2.9319 -2.9319 -2.9319 0.8463 0.8463 0.8463 0.8463 1.3624 1.3624 1.3624 1.3624 1.9432 1.9432 1.9432 1.9432 2.0193 2.0193 2.0194 2.0194 2.6512 2.6512 2.6512 2.6512 2.8505 2.8505 2.8505 2.8505 2.9807 2.9807 2.9807 2.9807 3.0371 3.0371 3.0371 3.0371 3.3168 3.3168 3.3168 3.3168 3.5731 3.5731 3.5731 3.5731 4.1960 4.1960 4.1960 4.1960 4.2537 4.2537 4.2537 4.2537 4.6008 4.6008 4.6008 4.6008 4.8401 4.8401 4.8401 4.8401 4.8984 4.8984 4.8984 4.8984 4.9271 4.9271 4.9271 4.9271 4.9995 4.9995 4.9995 4.9995 5.0233 5.0233 5.0233 5.0233 5.2835 5.2835 5.2835 5.2835 6.1466 6.1466 6.1466 6.1466 6.8322 6.8322 6.8322 6.8322 7.6311 7.6311 7.6311 7.6311 8.1633 8.1633 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 0.9999 0.9999 0.9999 0.9999 0.9926 0.9926 0.9926 0.9926 0.9424 0.9424 0.9424 0.9424 0.0738 0.0738 0.0737 0.0737 0.0137 0.0137 0.0137 0.0137 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 = 0.2500-0.7217 0.1021 ( 16564 PWs) bands (ev): -41.7938 -41.7938 -41.7908 -41.7908 -41.7881 -41.7881 -41.7880 -41.7880 -15.2000 -15.2000 -14.9775 -14.9775 -14.8031 -14.8031 -14.7274 -14.7274 -14.6081 -14.6081 -14.5433 -14.5433 -14.4758 -14.4758 -14.4315 -14.4315 -14.2838 -14.2838 -14.2172 -14.2172 -14.1720 -14.1720 -14.0669 -14.0669 -12.0480 -12.0480 -11.5009 -11.5009 -11.0343 -11.0343 -11.0108 -11.0108 -10.5083 -10.5083 -10.4504 -10.4504 -10.3767 -10.3767 -10.3058 -10.3058 -10.2355 -10.2355 -10.1399 -10.1399 -10.0722 -10.0722 -10.0216 -10.0216 -4.2257 -4.2257 -3.7163 -3.7163 -2.9577 -2.9577 -2.9220 -2.9220 0.7721 0.7721 1.2183 1.2183 1.4252 1.4252 1.4681 1.4681 1.5776 1.5776 2.0354 2.0354 2.0683 2.0683 2.1541 2.1541 2.2115 2.2115 2.6115 2.6115 2.6532 2.6532 2.7435 2.7435 2.8007 2.8007 2.8740 2.8740 3.0952 3.0952 3.3085 3.3085 3.4850 3.4850 3.6821 3.6821 3.7837 3.7837 3.8757 3.8757 4.0180 4.0180 4.0671 4.0671 4.1623 4.1623 4.2469 4.2469 4.3952 4.3952 4.5288 4.5288 4.5603 4.5603 4.6771 4.6771 4.7161 4.7161 4.8058 4.8058 4.8320 4.8320 4.9659 4.9659 4.9921 4.9921 4.9990 4.9990 5.1509 5.1509 5.1742 5.1742 5.2750 5.2750 5.3118 5.3118 6.2091 6.2091 6.3399 6.3399 6.8375 6.8375 7.2282 7.2282 7.6354 7.6354 7.8829 7.8829 7.9257 7.9257 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 0.9999 0.9999 0.4844 0.4844 0.1210 0.1210 0.0762 0.0762 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 = 0.2500-0.7217 0.4082 ( 16590 PWs) bands (ev): -41.7945 -41.7945 -41.7902 -41.7902 -41.7881 -41.7881 -41.7880 -41.7880 -15.2422 -15.2422 -14.9351 -14.9351 -14.8486 -14.8486 -14.7688 -14.7688 -14.6267 -14.6267 -14.5574 -14.5574 -14.4840 -14.4840 -14.3025 -14.3025 -14.2485 -14.2485 -14.1998 -14.1998 -14.1673 -14.1673 -14.0629 -14.0629 -12.1659 -12.1659 -11.4022 -11.4022 -11.1273 -11.1273 -11.0703 -11.0703 -10.5281 -10.5281 -10.4502 -10.4502 -10.3949 -10.3949 -10.2339 -10.2339 -10.2070 -10.2070 -10.1060 -10.1060 -10.0718 -10.0718 -9.9982 -9.9982 -4.3418 -4.3418 -3.5961 -3.5961 -2.9893 -2.9893 -2.9120 -2.9120 0.8419 0.8419 1.1170 1.1170 1.5551 1.5551 1.6514 1.6514 1.6750 1.6750 1.7435 1.7435 2.2182 2.2182 2.2532 2.2532 2.2754 2.2754 2.4869 2.4869 2.4966 2.4966 2.6213 2.6213 2.7495 2.7495 2.8958 2.8958 3.1246 3.1246 3.2881 3.2881 3.4966 3.4966 3.6144 3.6144 3.8374 3.8374 3.9393 3.9393 3.9662 3.9662 3.9791 3.9791 4.2027 4.2027 4.3371 4.3371 4.3649 4.3649 4.4144 4.4144 4.5316 4.5316 4.5519 4.5519 4.5966 4.5966 4.7769 4.7769 4.8343 4.8343 4.9566 4.9566 5.0403 5.0403 5.1668 5.1668 5.1725 5.1725 5.1909 5.1909 5.2001 5.2001 5.2310 5.2310 6.2270 6.2270 6.4234 6.4234 6.9246 6.9246 7.4512 7.4512 7.6695 7.6695 7.7734 7.7734 8.0058 8.0058 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 0.9999 0.9999 0.6511 0.6511 0.0040 0.0040 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 = 0.2500-0.7217-0.2041 ( 16520 PWs) bands (ev): -41.7923 -41.7923 -41.7922 -41.7922 -41.7881 -41.7881 -41.7880 -41.7880 -15.0944 -15.0944 -15.0744 -15.0744 -14.7709 -14.7709 -14.7050 -14.7050 -14.5871 -14.5871 -14.5238 -14.5238 -14.4994 -14.4994 -14.4667 -14.4667 -14.2508 -14.2508 -14.2259 -14.2259 -14.2107 -14.2107 -14.1656 -14.1656 -11.7593 -11.7593 -11.7439 -11.7439 -10.9584 -10.9584 -10.9545 -10.9545 -10.4894 -10.4894 -10.4807 -10.4807 -10.3764 -10.3764 -10.3607 -10.3607 -10.1532 -10.1532 -10.1371 -10.1371 -10.1180 -10.1180 -10.1160 -10.1160 -3.9664 -3.9664 -3.9646 -3.9646 -2.9411 -2.9411 -2.9395 -2.9395 1.0411 1.0411 1.0549 1.0549 1.3041 1.3041 1.3493 1.3493 1.6790 1.6790 1.7274 1.7274 2.0505 2.0505 2.0574 2.0574 2.2430 2.2430 2.2463 2.2463 2.8274 2.8274 2.8373 2.8373 3.0763 3.0763 3.0873 3.0873 3.4547 3.4547 3.4557 3.4557 3.5765 3.5765 3.5977 3.5977 3.7196 3.7196 3.7467 3.7467 4.0671 4.0671 4.1040 4.1040 4.2421 4.2421 4.2462 4.2462 4.3105 4.3105 4.3770 4.3770 4.5642 4.5642 4.6074 4.6074 4.7558 4.7558 4.7586 4.7586 4.9224 4.9224 4.9283 4.9283 4.9630 4.9630 4.9645 4.9645 5.1966 5.1966 5.2081 5.2081 5.2934 5.2934 5.3069 5.3069 6.1804 6.1804 6.3185 6.3185 6.9072 6.9072 7.2113 7.2113 7.4745 7.4745 7.7125 7.7125 8.1057 8.1058 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 0.9585 0.9585 0.9374 0.9374 0.5378 0.5378 0.5117 0.5117 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 4.9651 ev ! total energy = -854.45382127 Ry Harris-Foulkes estimate = -854.45382127 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -711.92132016 Ry hartree contribution = 429.23409768 Ry xc contribution = -195.72578830 Ry ewald contribution = -376.03875321 Ry smearing contrib. (-TS) = -0.00205728 Ry convergence has been achieved in 15 iterations Writing output data file NaSbO3.save init_run : 4.78s CPU 4.93s WALL ( 1 calls) electrons : 271.01s CPU 272.82s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 4.46s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 240.00s CPU 241.52s WALL ( 15 calls) sum_band : 29.08s CPU 29.32s WALL ( 15 calls) v_of_rho : 0.29s CPU 0.29s WALL ( 16 calls) v_h : 0.01s CPU 0.02s WALL ( 16 calls) v_xc : 0.28s CPU 0.27s WALL ( 16 calls) newd : 1.24s CPU 1.25s WALL ( 16 calls) mix_rho : 0.28s CPU 0.29s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.31s WALL ( 403 calls) cegterg : 236.49s CPU 237.95s WALL ( 195 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.45s WALL ( 195 calls) addusdens : 0.67s CPU 0.67s WALL ( 15 calls) Called by *egterg: h_psi : 144.42s CPU 145.64s WALL ( 899 calls) s_psi : 8.07s CPU 8.13s WALL ( 899 calls) g_psi : 0.18s CPU 0.15s WALL ( 691 calls) cdiaghg : 65.32s CPU 65.48s WALL ( 886 calls) cegterg:over : 8.81s CPU 8.78s WALL ( 691 calls) cegterg:upda : 5.95s CPU 5.98s WALL ( 691 calls) cegterg:last : 2.67s CPU 2.72s WALL ( 208 calls) cdiaghg:chol : 2.00s CPU 2.00s WALL ( 886 calls) cdiaghg:inve : 1.58s CPU 1.69s WALL ( 886 calls) cdiaghg:para : 4.17s CPU 4.02s WALL ( 1772 calls) Called by h_psi: h_psi:vloc : 128.35s CPU 129.64s WALL ( 899 calls) h_psi:vnl : 15.81s CPU 15.75s WALL ( 899 calls) add_vuspsi : 7.29s CPU 7.23s WALL ( 899 calls) General routines calbec : 11.62s CPU 11.62s WALL ( 1094 calls) fft : 0.80s CPU 0.84s WALL ( 480 calls) ffts : 0.12s CPU 0.11s WALL ( 124 calls) fftw : 146.36s CPU 147.82s WALL ( 383240 calls) interpolate : 0.33s CPU 0.34s WALL ( 124 calls) Parallel routines fft_scatter : 113.74s CPU 115.16s WALL ( 383844 calls) PWSCF : 4m45.45s CPU 4m51.08s WALL This run was terminated on: 7:43:16 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=