Program PWSCF v.5.1.1 starts on 12Oct2015 at 7:23:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 18 5 2222 670 103 Max 41 19 6 2231 690 112 Sum 1945 877 253 106883 32515 5093 bravais-lattice index = 14 lattice parameter (alat) = 8.1708 a.u. unit-cell volume = 725.0337 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 424.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.170797 celldm(2)= 1.000000 celldm(3)= 1.534738 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.534738 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.651577 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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 Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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 Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Ga 13.00 69.72300 Ga( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1628943), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3257885), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1628943), wk = 0.0612245 k( 6) = ( 0.0000000 0.1649572 -0.3257885), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1628943), wk = 0.0612245 k( 9) = ( 0.0000000 0.3299144 -0.3257885), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1628943), wk = 0.0612245 k( 12) = ( 0.0000000 0.4948717 -0.3257885), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1628943), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3257885), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1628943), wk = 0.1224490 k( 18) = ( 0.1428571 0.4123930 -0.3257885), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1628943), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3257885), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1628943), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3257885), wk = 0.0306122 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0612245 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0612245 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0612245 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.1224490 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 Dense grid: 106883 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 32515 G-vectors FFT dimensions: ( 40, 40, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.22 Mb ( 168, 86) NL pseudopotentials 0.26 Mb ( 84, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2231) G-vector shells 0.01 Mb ( 1136) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.88 Mb ( 168, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 71.99073, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 55.7 secs per-process dynamical memory: 51.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.64E-04, avg # of iterations = 1.8 total cpu time spent up to now is 81.0 secs total energy = -762.65460192 Ry Harris-Foulkes estimate = -762.96578791 Ry estimated scf accuracy < 0.74655980 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.4 total cpu time spent up to now is 94.8 secs total energy = -762.76270005 Ry Harris-Foulkes estimate = -762.81379430 Ry estimated scf accuracy < 0.15425412 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.14E-04, avg # of iterations = 3.2 total cpu time spent up to now is 109.0 secs total energy = -762.77468112 Ry Harris-Foulkes estimate = -762.79076453 Ry estimated scf accuracy < 0.05648328 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.84E-05, avg # of iterations = 3.0 total cpu time spent up to now is 123.3 secs total energy = -762.77785079 Ry Harris-Foulkes estimate = -762.78233406 Ry estimated scf accuracy < 0.01525200 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-05, avg # of iterations = 4.5 total cpu time spent up to now is 141.1 secs total energy = -762.77966780 Ry Harris-Foulkes estimate = -762.78032253 Ry estimated scf accuracy < 0.00171035 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.38E-06, avg # of iterations = 4.6 total cpu time spent up to now is 160.4 secs total energy = -762.77990215 Ry Harris-Foulkes estimate = -762.78016161 Ry estimated scf accuracy < 0.00067477 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.37E-07, avg # of iterations = 3.2 total cpu time spent up to now is 175.5 secs total energy = -762.78003388 Ry Harris-Foulkes estimate = -762.78009717 Ry estimated scf accuracy < 0.00018275 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-07, avg # of iterations = 2.7 total cpu time spent up to now is 187.7 secs total energy = -762.78004208 Ry Harris-Foulkes estimate = -762.78004978 Ry estimated scf accuracy < 0.00002386 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.31E-08, avg # of iterations = 3.8 total cpu time spent up to now is 202.5 secs total energy = -762.78004523 Ry Harris-Foulkes estimate = -762.78004617 Ry estimated scf accuracy < 0.00000212 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.95E-09, avg # of iterations = 3.2 total cpu time spent up to now is 219.2 secs total energy = -762.78004594 Ry Harris-Foulkes estimate = -762.78004603 Ry estimated scf accuracy < 0.00000030 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.13E-10, avg # of iterations = 3.1 total cpu time spent up to now is 234.4 secs total energy = -762.78004601 Ry Harris-Foulkes estimate = -762.78004600 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.25E-11, avg # of iterations = 3.5 total cpu time spent up to now is 253.7 secs total energy = -762.78004601 Ry Harris-Foulkes estimate = -762.78004601 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.70E-11, avg # of iterations = 3.1 total cpu time spent up to now is 267.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4077 PWs) bands (ev): -47.4339 -47.4339 -47.4070 -47.4070 -21.7427 -21.7427 -21.6978 -21.6978 -14.0650 -14.0650 -14.0318 -14.0318 -13.9906 -13.9906 -13.8423 -13.8423 0.1074 0.1074 0.1215 0.1215 0.1296 0.1296 0.1405 0.1405 0.5484 0.5484 0.5555 0.5555 0.5762 0.5762 0.5833 0.5833 0.6138 0.6138 0.6216 0.6216 4.5527 4.5527 7.0564 7.0564 8.1774 8.1774 8.3976 8.3976 8.4302 8.4302 8.7341 8.7341 9.2709 9.2709 9.4392 9.4392 9.5418 9.5418 9.5764 9.5764 10.3228 10.3228 10.8162 10.8162 12.0134 12.0134 13.5980 13.5980 13.6568 13.6568 14.1228 14.1228 15.8579 15.8579 15.9135 15.9135 16.7813 16.7813 16.8881 16.8881 17.2599 17.2599 17.4725 17.4725 17.7796 17.7796 18.7941 18.7941 19.1620 19.1620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1629 ( 4042 PWs) bands (ev): -47.4334 -47.4334 -47.4075 -47.4075 -21.7372 -21.7372 -21.7026 -21.7026 -14.0333 -14.0333 -14.0268 -14.0267 -13.9954 -13.9953 -13.8758 -13.8758 0.1103 0.1103 0.1214 0.1244 0.1301 0.1301 0.1382 0.1410 0.5494 0.5494 0.5573 0.5604 0.5753 0.5753 0.5848 0.5848 0.6101 0.6101 0.6169 0.6199 4.7960 4.7960 6.4558 6.4558 8.1476 8.2344 8.3517 8.4229 8.5248 8.5248 8.6952 8.6952 9.2880 9.2880 9.4077 9.4077 9.5606 9.7116 9.8797 9.8797 10.2703 10.2703 10.5854 10.7935 12.4855 12.4855 13.8808 13.8808 13.8855 14.0939 14.3433 14.3433 15.5297 15.5297 15.7698 15.8915 16.2038 16.3211 16.4662 16.4662 17.0808 17.0808 17.3692 17.3692 17.4124 17.4795 17.6679 17.6679 18.2891 18.2891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.3258 ( 3976 PWs) bands (ev): -47.4327 -47.4327 -47.4080 -47.4080 -21.7288 -21.7288 -21.7099 -21.7099 -14.0195 -14.0195 -14.0022 -14.0022 -13.9583 -13.9583 -13.9523 -13.9523 0.1135 0.1135 0.1242 0.1242 0.1305 0.1305 0.1389 0.1389 0.5508 0.5508 0.5626 0.5626 0.5746 0.5746 0.5866 0.5866 0.6061 0.6061 0.6150 0.6150 5.3951 5.3951 5.5879 5.5879 8.1893 8.1893 8.3918 8.3918 8.6282 8.6282 8.6997 8.6997 9.2789 9.2789 9.4084 9.4084 9.6944 9.6944 9.9862 9.9862 10.2229 10.2229 10.5694 10.5694 13.6184 13.6184 14.1052 14.1052 14.5302 14.5302 14.6200 14.6200 14.7501 14.7501 15.0827 15.0827 16.3875 16.3875 16.3969 16.3969 16.4427 16.4427 16.9492 16.9492 16.9819 16.9819 17.0781 17.0781 17.7884 17.7884 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 0.9938 0.9938 0.0000 0.0000 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 0.1650-0.0000 ( 4055 PWs) bands (ev): -47.4339 -47.4339 -47.4069 -47.4069 -21.7430 -21.7430 -21.6985 -21.6985 -14.0647 -14.0647 -14.0362 -14.0362 -13.9941 -13.9941 -13.8435 -13.8435 0.1081 0.1081 0.1200 0.1200 0.1311 0.1311 0.1365 0.1365 0.5483 0.5483 0.5547 0.5547 0.5726 0.5726 0.5829 0.5829 0.6160 0.6160 0.6218 0.6218 4.8221 4.8221 7.1047 7.1047 8.2597 8.2597 8.3345 8.3345 8.4653 8.4653 8.6369 8.6369 9.3412 9.3412 9.4129 9.4129 9.4577 9.4577 10.2395 10.2395 10.3087 10.3087 10.7892 10.7892 11.9953 11.9953 12.9326 12.9326 13.6672 13.6672 14.2968 14.2968 14.7802 14.7802 15.2564 15.2564 16.0158 16.0158 16.8897 16.8897 17.2306 17.2306 17.8253 17.8253 18.2200 18.2200 18.2434 18.2434 18.6746 18.6746 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 0.0005 0.0005 0.0000 0.0000 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 0.1650 0.1629 ( 4054 PWs) bands (ev): -47.4333 -47.4333 -47.4075 -47.4075 -21.7378 -21.7377 -21.7035 -21.7035 -14.0336 -14.0334 -14.0314 -14.0312 -13.9990 -13.9988 -13.8770 -13.8768 0.1105 0.1106 0.1197 0.1228 0.1312 0.1316 0.1346 0.1368 0.5490 0.5492 0.5564 0.5594 0.5719 0.5721 0.5838 0.5842 0.6117 0.6118 0.6173 0.6199 5.0520 5.0526 6.5829 6.5951 8.2563 8.2785 8.3181 8.3656 8.5471 8.5646 8.6761 8.7037 9.3399 9.3631 9.3861 9.3973 9.5403 9.6423 10.1361 10.1563 10.2929 10.3199 10.6115 10.7704 12.4550 12.5204 13.1903 13.2328 13.8686 13.9568 14.2371 14.3108 14.6233 14.6297 15.0150 15.0689 16.1011 16.1792 16.6241 16.6536 16.6952 16.7138 17.2956 17.3186 18.1252 18.1747 18.3028 18.3686 18.7027 18.7159 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 0.9977 0.0000 0.0000 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 0.1650-0.3258 ( 4040 PWs) bands (ev): -47.4327 -47.4327 -47.4080 -47.4080 -21.7299 -21.7299 -21.7109 -21.7109 -14.0240 -14.0240 -14.0065 -14.0065 -13.9591 -13.9591 -13.9530 -13.9530 0.1128 0.1128 0.1227 0.1227 0.1317 0.1317 0.1350 0.1350 0.5501 0.5501 0.5616 0.5616 0.5714 0.5714 0.5853 0.5853 0.6071 0.6071 0.6152 0.6152 5.5899 5.5899 5.8289 5.8289 8.2501 8.2501 8.3709 8.3709 8.6594 8.6594 8.7278 8.7278 9.3387 9.3387 9.3996 9.3996 9.7223 9.7223 10.0270 10.0270 10.2686 10.2686 10.5669 10.5669 13.2910 13.2910 13.5562 13.5562 13.9786 13.9786 14.4107 14.4107 14.5058 14.5058 14.6580 14.6581 16.1269 16.1269 16.3357 16.3357 16.7199 16.7199 16.7611 16.7611 17.4710 17.4710 17.5957 17.5957 18.5939 18.5939 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 0.0000 0.0000 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 0.3299-0.0000 ( 4070 PWs) bands (ev): -47.4337 -47.4337 -47.4068 -47.4068 -21.7444 -21.7444 -21.7001 -21.7001 -14.0647 -14.0647 -14.0462 -14.0462 -14.0020 -14.0020 -13.8463 -13.8463 0.1097 0.1097 0.1176 0.1176 0.1259 0.1259 0.1337 0.1337 0.5468 0.5468 0.5533 0.5533 0.5641 0.5641 0.5834 0.5834 0.6182 0.6182 0.6228 0.6228 5.5679 5.5679 7.2739 7.2739 8.0785 8.0785 8.3676 8.3676 8.5589 8.5589 8.7393 8.7393 9.3619 9.3619 9.5361 9.5361 9.7633 9.7633 10.2466 10.2466 10.6895 10.6895 11.0752 11.0752 11.8434 11.8434 11.9947 11.9947 13.3095 13.3095 13.7769 13.7769 13.9813 13.9813 14.1297 14.1297 15.1729 15.1729 16.8086 16.8086 17.0255 17.0255 17.3560 17.3560 17.9222 17.9222 18.1573 18.1573 18.4314 18.4314 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 0.1743 0.1743 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 0.3299 0.1629 ( 4059 PWs) bands (ev): -47.4331 -47.4331 -47.4073 -47.4073 -21.7392 -21.7390 -21.7051 -21.7049 -14.0415 -14.0411 -14.0344 -14.0334 -14.0070 -14.0065 -13.8796 -13.8787 0.1111 0.1118 0.1188 0.1194 0.1253 0.1259 0.1339 0.1341 0.5476 0.5485 0.5557 0.5567 0.5640 0.5647 0.5839 0.5840 0.6131 0.6146 0.6190 0.6197 5.7523 5.7544 6.9285 6.9611 8.1862 8.2011 8.3910 8.4814 8.5911 8.6463 8.7194 8.7598 9.3520 9.3890 9.5870 9.5939 9.6758 9.7417 10.1823 10.1875 10.4187 10.6031 10.8539 10.8729 11.5742 11.7161 12.5515 12.6298 13.1240 13.2285 13.8230 13.8505 13.9518 13.9893 14.4493 14.5033 15.5255 15.5875 16.2205 16.3510 16.8419 16.8478 17.3161 17.3289 17.8030 17.8992 18.2656 18.3725 18.9604 19.0714 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 0.0000 0.0000 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 0.3299-0.3258 ( 4060 PWs) bands (ev): -47.4326 -47.4326 -47.4079 -47.4079 -21.7317 -21.7317 -21.7122 -21.7122 -14.0336 -14.0336 -14.0155 -14.0155 -13.9605 -13.9605 -13.9537 -13.9537 0.1128 0.1128 0.1211 0.1211 0.1251 0.1251 0.1343 0.1343 0.5493 0.5493 0.5593 0.5593 0.5649 0.5649 0.5846 0.5846 0.6092 0.6092 0.6155 0.6155 6.1166 6.1166 6.4692 6.4692 8.3655 8.3655 8.3938 8.3938 8.6806 8.6806 8.7809 8.7809 9.3842 9.3842 9.5510 9.5510 9.7649 9.7649 10.0797 10.0797 10.3986 10.3986 10.6076 10.6076 11.9147 11.9147 12.1884 12.1884 13.8762 13.8762 13.9012 13.9012 14.1873 14.1873 14.3827 14.3827 15.9192 15.9192 15.9868 15.9868 16.6800 16.6800 17.0967 17.0967 17.8451 17.8451 17.9644 17.9644 18.6833 18.6833 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 0.0000 0.0000 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 0.4949-0.0000 ( 4052 PWs) bands (ev): -47.4335 -47.4335 -47.4066 -47.4066 -21.7452 -21.7452 -21.7013 -21.7013 -14.0648 -14.0648 -14.0541 -14.0541 -14.0079 -14.0079 -13.8483 -13.8483 0.1106 0.1106 0.1168 0.1168 0.1186 0.1186 0.1340 0.1340 0.5452 0.5452 0.5536 0.5536 0.5566 0.5566 0.5851 0.5851 0.6180 0.6180 0.6248 0.6248 6.4586 6.4586 7.4866 7.4866 7.9585 7.9585 8.3374 8.3374 8.6411 8.6411 8.9732 8.9732 9.2739 9.2739 9.6330 9.6330 9.9603 9.9603 10.2351 10.2351 10.4741 10.4741 10.6475 10.6475 11.5407 11.5407 12.4218 12.4218 12.7492 12.7492 13.1052 13.1052 13.6274 13.6274 13.9446 13.9446 15.0218 15.0218 16.4188 16.4188 16.8617 16.8617 16.9357 16.9357 17.4235 17.4235 17.9478 17.9478 18.1823 18.1823 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 0.9999 0.9999 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 0.4949 0.1629 ( 4070 PWs) bands (ev): -47.4330 -47.4330 -47.4072 -47.4072 -21.7405 -21.7402 -21.7064 -21.7061 -14.0495 -14.0490 -14.0359 -14.0344 -14.0128 -14.0119 -13.8815 -13.8802 0.1123 0.1127 0.1166 0.1169 0.1190 0.1197 0.1343 0.1346 0.5463 0.5471 0.5549 0.5549 0.5583 0.5590 0.5847 0.5857 0.6125 0.6149 0.6205 0.6207 6.5563 6.5627 7.3144 7.3314 8.1317 8.1962 8.4082 8.4186 8.6676 8.7272 8.9449 9.0029 9.2668 9.2719 9.5839 9.6161 9.9275 9.9398 10.1617 10.2897 10.3819 10.5328 10.5587 10.6384 11.1876 11.2257 11.5620 11.6899 13.1035 13.1465 13.2343 13.2932 13.7728 13.7875 14.4620 14.5831 15.2962 15.3373 16.0835 16.3873 16.7629 16.8514 17.0490 17.0847 17.3242 17.3666 17.8273 17.8329 18.4342 18.5741 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 0.0000 0.0000 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 0.4949-0.3258 ( 4072 PWs) bands (ev): -47.4324 -47.4324 -47.4078 -47.4078 -21.7331 -21.7331 -21.7133 -21.7133 -14.0413 -14.0413 -14.0228 -14.0228 -13.9615 -13.9615 -13.9541 -13.9541 0.1142 0.1142 0.1166 0.1166 0.1205 0.1205 0.1349 0.1349 0.5483 0.5483 0.5559 0.5559 0.5621 0.5621 0.5852 0.5852 0.6092 0.6092 0.6160 0.6160 6.7134 6.7134 7.1227 7.1227 8.4251 8.4251 8.4840 8.4840 8.7851 8.7851 8.9581 8.9581 9.2648 9.2648 9.4854 9.4854 9.9006 9.9006 10.2262 10.2262 10.4344 10.4344 10.5978 10.5978 10.7355 10.7355 11.3391 11.3391 13.3952 13.3952 13.4469 13.4469 13.7179 13.7179 14.8734 14.8734 15.7126 15.7126 16.1714 16.1714 16.8701 16.8701 17.1408 17.1408 17.2524 17.2524 17.4787 17.4787 18.4011 18.4011 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 0.0000 0.0000 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 = 0.1429 0.2474-0.0000 ( 4079 PWs) bands (ev): -47.4337 -47.4337 -47.4068 -47.4068 -21.7441 -21.7438 -21.6999 -21.6997 -14.0646 -14.0645 -14.0436 -14.0435 -14.0005 -13.9993 -13.8459 -13.8455 0.1094 0.1095 0.1161 0.1196 0.1274 0.1295 0.1332 0.1336 0.5474 0.5475 0.5532 0.5535 0.5635 0.5694 0.5812 0.5846 0.6164 0.6192 0.6220 0.6227 5.3292 5.3334 7.2057 7.2491 8.1313 8.1722 8.4058 8.4293 8.4748 8.4756 8.5308 8.8098 9.2670 9.4334 9.4659 9.5595 9.5855 9.7216 10.2386 10.3016 10.6925 10.7147 10.9309 10.9765 11.9084 11.9497 12.2679 12.3566 13.0644 13.3895 13.4082 13.6494 14.3871 14.4744 14.5724 14.6828 15.2771 15.2899 16.7691 16.9559 17.0298 17.0371 17.6382 17.6495 17.7845 17.8736 18.1368 18.4221 18.4502 18.5214 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1629 ( 4079 PWs) bands (ev): -47.4332 -47.4332 -47.4074 -47.4074 -21.7391 -21.7388 -21.7047 -21.7045 -14.0388 -14.0384 -14.0340 -14.0335 -14.0054 -14.0044 -13.8789 -13.8782 0.1104 0.1119 0.1174 0.1214 0.1269 0.1296 0.1332 0.1337 0.5481 0.5488 0.5557 0.5575 0.5634 0.5692 0.5815 0.5857 0.6123 0.6148 0.6180 0.6196 5.5293 5.5365 6.8174 6.8642 8.2028 8.2679 8.3695 8.4365 8.5719 8.6145 8.6374 8.7916 9.2928 9.4494 9.5221 9.5530 9.6047 9.7078 10.1658 10.2274 10.3746 10.5812 10.7633 10.7997 12.0116 12.1631 12.7933 12.9163 13.0567 13.1457 13.4498 13.7025 14.2763 14.5574 14.6261 14.7277 15.6011 15.6700 16.3945 16.4322 16.9121 16.9630 17.1518 17.1904 18.0666 18.1859 18.2287 18.4737 18.9131 19.0151 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 0.0000 0.0000 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 = 0.1429 0.2474-0.3258 ( 4058 PWs) bands (ev): -47.4326 -47.4326 -47.4079 -47.4079 -21.7313 -21.7312 -21.7119 -21.7119 -14.0313 -14.0304 -14.0130 -14.0129 -13.9603 -13.9601 -13.9539 -13.9533 0.1115 0.1140 0.1195 0.1235 0.1269 0.1292 0.1331 0.1340 0.5495 0.5496 0.5601 0.5607 0.5634 0.5689 0.5818 0.5870 0.6082 0.6099 0.6146 0.6159 5.9461 5.9603 6.2683 6.2790 8.3308 8.3367 8.3604 8.3766 8.6915 8.7128 8.7416 8.7690 9.3744 9.3926 9.5157 9.5189 9.7348 9.7567 10.0423 10.0846 10.3245 10.3780 10.5846 10.5991 12.3326 12.3412 12.6435 12.6635 13.4570 13.6732 13.8394 14.1068 14.3332 14.4096 14.4667 14.5235 16.1802 16.2175 16.2428 16.2710 16.3847 16.5373 16.7046 16.8325 17.9289 18.0136 18.1021 18.1419 18.9351 19.0252 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 0.0000 0.0000 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 = 0.1429 0.4124-0.0000 ( 4084 PWs) bands (ev): -47.4336 -47.4336 -47.4067 -47.4067 -21.7456 -21.7450 -21.7014 -21.7009 -14.0648 -14.0646 -14.0525 -14.0522 -14.0083 -14.0058 -13.8484 -13.8476 0.1103 0.1120 0.1144 0.1155 0.1189 0.1238 0.1315 0.1358 0.5459 0.5461 0.5498 0.5530 0.5548 0.5636 0.5808 0.5884 0.6149 0.6209 0.6230 0.6253 6.1526 6.1936 7.4398 7.5342 7.9956 8.0463 8.3763 8.4231 8.5560 8.5800 8.7213 8.9841 9.3541 9.4962 9.5421 9.6801 9.8764 9.9618 10.2051 10.2707 10.5958 10.6046 10.8559 10.9347 11.4802 11.6620 12.1102 12.1840 12.5006 12.5961 12.8647 13.0026 13.6568 13.9903 14.1713 14.1864 15.1364 15.1864 16.4061 16.6201 16.8692 16.9263 17.3163 17.4339 17.6230 17.6747 17.9574 17.9921 18.4988 18.5788 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 0.7555 0.0729 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 = 0.1429 0.4124 0.1629 ( 4070 PWs) bands (ev): -47.4330 -47.4330 -47.4072 -47.4072 -21.7404 -21.7398 -21.7061 -21.7058 -14.0476 -14.0469 -14.0348 -14.0338 -14.0127 -14.0108 -13.8812 -13.8800 0.1119 0.1132 0.1149 0.1169 0.1204 0.1238 0.1322 0.1358 0.5472 0.5482 0.5514 0.5558 0.5569 0.5643 0.5800 0.5891 0.6119 0.6162 0.6193 0.6210 6.2874 6.3355 7.2081 7.3114 8.1493 8.2000 8.4271 8.5261 8.6131 8.6521 8.7483 8.9754 9.3318 9.4961 9.5470 9.7053 9.8362 9.9029 10.1475 10.2458 10.3715 10.5504 10.9242 11.0443 11.1268 11.1796 11.7102 11.9436 12.5921 12.7783 13.2248 13.4013 13.7537 13.9175 14.4769 14.6807 15.4095 15.4345 16.2803 16.4025 16.7310 16.9387 17.1245 17.2743 17.3752 17.4329 18.2033 18.3065 18.5192 18.6069 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 0.0000 0.0000 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 = 0.1429 0.4124-0.3258 ( 4072 PWs) bands (ev): -47.4325 -47.4325 -47.4078 -47.4078 -21.7329 -21.7326 -21.7131 -21.7130 -14.0402 -14.0384 -14.0211 -14.0208 -13.9617 -13.9614 -13.9550 -13.9537 0.1128 0.1136 0.1173 0.1175 0.1224 0.1237 0.1329 0.1354 0.5491 0.5494 0.5528 0.5596 0.5596 0.5650 0.5790 0.5902 0.6088 0.6104 0.6151 0.6162 6.5158 6.5714 6.9204 6.9971 8.3708 8.4095 8.4942 8.5137 8.6912 8.7279 8.8164 8.8955 9.3817 9.3859 9.5538 9.7151 9.8215 9.8576 10.0645 10.1868 10.3214 10.4482 10.6819 10.7191 11.1387 11.1986 11.4663 11.6147 12.9539 13.1031 13.2000 13.4237 13.9225 14.1295 14.7454 14.7778 15.8708 15.8769 16.0573 16.0874 16.6772 16.7819 17.1742 17.2528 17.4206 17.5398 17.5797 17.6309 18.7764 18.8990 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 0.0000 0.0000 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 = 0.1429 0.5774-0.0000 ( 4061 PWs) bands (ev): -47.4335 -47.4335 -47.4066 -47.4066 -21.7461 -21.7454 -21.7018 -21.7013 -14.0648 -14.0646 -14.0562 -14.0559 -14.0116 -14.0086 -13.8495 -13.8485 0.1096 0.1104 0.1141 0.1148 0.1186 0.1209 0.1305 0.1370 0.5447 0.5453 0.5459 0.5540 0.5543 0.5599 0.5810 0.5906 0.6139 0.6208 0.6240 0.6268 6.6130 6.7418 7.6028 7.7251 8.0676 8.1559 8.3506 8.4214 8.5956 8.6740 8.9725 9.0003 9.2398 9.2538 9.5900 9.7156 9.7402 10.0589 10.0821 10.2537 10.4558 10.4636 10.4752 10.6739 11.2449 11.2961 12.1633 12.1861 12.3372 12.4313 13.2821 13.4325 13.5456 13.6099 13.6585 13.7626 15.2788 15.3184 16.2339 16.4743 16.7098 16.8699 17.1591 17.2276 17.5392 17.5979 17.7931 17.8096 17.9634 17.9963 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1629 ( 4083 PWs) bands (ev): -47.4330 -47.4330 -47.4072 -47.4071 -21.7411 -21.7404 -21.7068 -21.7064 -14.0516 -14.0507 -14.0355 -14.0342 -14.0159 -14.0136 -13.8822 -13.8808 0.1102 0.1117 0.1151 0.1166 0.1194 0.1207 0.1316 0.1364 0.5460 0.5473 0.5478 0.5562 0.5568 0.5608 0.5797 0.5910 0.6110 0.6156 0.6200 0.6220 6.7052 6.8291 7.4367 7.5752 8.2403 8.3957 8.4240 8.4989 8.6330 8.7188 8.9695 9.0529 9.2251 9.2643 9.4680 9.7302 9.8290 10.0487 10.0874 10.2262 10.3715 10.3984 10.4597 10.6502 11.1832 11.1899 11.3565 11.5215 12.4290 12.5923 13.0500 13.2629 13.6230 13.7133 14.5433 14.6365 15.4802 15.5357 16.1737 16.3481 16.5309 16.5804 17.0747 17.3209 17.4205 17.5680 17.6251 17.7846 18.3961 18.4699 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 0.0000 0.0000 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 = 0.1429 0.5774-0.3258 ( 4098 PWs) bands (ev): -47.4324 -47.4324 -47.4078 -47.4077 -21.7338 -21.7334 -21.7138 -21.7137 -14.0443 -14.0420 -14.0248 -14.0244 -13.9624 -13.9620 -13.9556 -13.9539 0.1114 0.1118 0.1163 0.1187 0.1206 0.1207 0.1328 0.1355 0.5476 0.5490 0.5496 0.5592 0.5596 0.5627 0.5781 0.5919 0.6083 0.6094 0.6158 0.6166 6.8574 6.9623 7.2227 7.3897 8.4591 8.4947 8.5544 8.5576 8.7719 8.8987 9.0632 9.1240 9.1778 9.1931 9.3507 9.6699 9.9371 9.9630 10.0736 10.2405 10.2577 10.3570 10.4481 10.5988 10.7783 10.8245 11.1108 11.2009 12.7287 12.7700 12.9466 13.0357 13.7731 13.9992 14.8940 14.9365 15.6712 15.7018 16.1391 16.1835 16.6204 16.7812 16.9384 17.1692 17.2255 17.4025 17.5326 17.6650 18.8492 18.9209 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 0.0000 0.0000 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 = 0.2857 0.4949-0.0000 ( 4085 PWs) bands (ev): -47.4335 -47.4335 -47.4066 -47.4066 -21.7466 -21.7455 -21.7023 -21.7014 -14.0647 -14.0643 -14.0573 -14.0569 -14.0135 -14.0091 -13.8502 -13.8488 0.1063 0.1113 0.1130 0.1156 0.1183 0.1224 0.1280 0.1383 0.5397 0.5462 0.5469 0.5516 0.5538 0.5617 0.5793 0.5931 0.6117 0.6217 0.6236 0.6277 6.5944 6.7815 7.7323 7.9746 8.2253 8.3065 8.4593 8.5287 8.5397 8.7181 8.7664 9.0237 9.2877 9.4280 9.4427 9.6029 9.7659 9.9737 10.1631 10.2888 10.4152 10.4578 10.6624 10.8195 11.0834 11.1231 11.3245 11.4763 12.2217 12.2332 13.2448 13.2537 13.6209 13.8740 13.8888 14.1229 15.3835 15.3977 16.2000 16.4574 16.9115 17.0447 17.3631 17.3969 17.5651 17.6047 17.6526 17.7177 18.2863 18.3286 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 0.0000 0.0000 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 = 0.2857 0.4949 0.1629 ( 4094 PWs) bands (ev): -47.4330 -47.4330 -47.4072 -47.4071 -21.7415 -21.7406 -21.7071 -21.7065 -14.0523 -14.0513 -14.0345 -14.0338 -14.0182 -14.0149 -13.8827 -13.8813 0.1075 0.1118 0.1154 0.1163 0.1197 0.1224 0.1293 0.1371 0.5421 0.5479 0.5495 0.5541 0.5554 0.5627 0.5775 0.5934 0.6097 0.6162 0.6199 0.6228 6.7045 6.8897 7.5220 7.7848 8.3613 8.4665 8.5169 8.6028 8.6278 8.7248 8.8293 9.0549 9.2907 9.4059 9.4783 9.6301 9.7981 9.9174 10.1721 10.2298 10.2822 10.3652 10.5971 10.9772 11.0374 11.1034 11.4022 11.4767 11.5933 11.7980 13.1448 13.3765 13.6281 13.6854 14.4445 14.5739 15.6321 15.6637 16.1711 16.3199 16.4321 16.5194 17.1697 17.3596 17.4677 17.5620 18.0525 18.1291 18.2983 18.4544 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 0.0000 0.0000 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 = 0.2857 0.4949-0.3258 ( 4108 PWs) bands (ev): -47.4324 -47.4324 -47.4078 -47.4077 -21.7341 -21.7336 -21.7140 -21.7138 -14.0454 -14.0421 -14.0253 -14.0247 -13.9630 -13.9624 -13.9566 -13.9542 0.1098 0.1102 0.1166 0.1191 0.1212 0.1227 0.1307 0.1353 0.5450 0.5499 0.5504 0.5571 0.5589 0.5638 0.5753 0.5943 0.6076 0.6096 0.6158 0.6169 6.9024 7.0642 7.2424 7.5235 8.5025 8.5426 8.6401 8.6904 8.6969 8.7988 9.0480 9.0675 9.3011 9.3824 9.4325 9.6720 9.8480 9.8764 10.0794 10.1150 10.2574 10.2889 10.5630 10.8303 10.8414 11.0214 11.0762 11.1444 12.0397 12.2971 12.4744 12.8117 13.8604 14.1224 14.8340 14.8722 15.6415 15.6887 16.0261 16.1134 16.5535 16.6242 16.8966 17.0521 17.4262 17.5389 17.8614 17.8676 18.7767 18.8045 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 0.0000 0.0000 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 15.1518 ev ! total energy = -762.78004602 Ry Harris-Foulkes estimate = -762.78004602 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -192.54667495 Ry hartree contribution = 163.64349667 Ry xc contribution = -233.86687139 Ry ewald contribution = -500.00991621 Ry smearing contrib. (-TS) = -0.00008014 Ry convergence has been achieved in 13 iterations Writing output data file HfGaAu.save init_run : 9.00s CPU 22.36s WALL ( 1 calls) electrons : 207.77s CPU 211.81s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 7.71s WALL ( 1 calls) potinit : 0.70s CPU 1.83s WALL ( 1 calls) Called by electrons: c_bands : 176.94s CPU 179.05s WALL ( 14 calls) sum_band : 23.22s CPU 23.59s WALL ( 14 calls) v_of_rho : 0.51s CPU 1.03s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.49s CPU 0.75s WALL ( 14 calls) newd : 7.53s CPU 7.63s WALL ( 14 calls) mix_rho : 0.42s CPU 1.14s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.28s WALL ( 696 calls) cegterg : 171.98s CPU 173.96s WALL ( 336 calls) Called by sum_band: sum_band:bec : 3.45s CPU 3.48s WALL ( 336 calls) addusdens : 2.94s CPU 2.94s WALL ( 14 calls) Called by *egterg: h_psi : 77.02s CPU 78.86s WALL ( 1426 calls) s_psi : 11.73s CPU 11.81s WALL ( 1426 calls) g_psi : 0.11s CPU 0.11s WALL ( 1066 calls) cdiaghg : 57.13s CPU 59.38s WALL ( 1378 calls) cegterg:over : 13.02s CPU 12.87s WALL ( 1066 calls) cegterg:upda : 2.34s CPU 2.60s WALL ( 1066 calls) cegterg:last : 1.28s CPU 1.37s WALL ( 336 calls) Called by h_psi: h_psi:vloc : 56.15s CPU 57.03s WALL ( 1426 calls) h_psi:vnl : 20.77s CPU 21.61s WALL ( 1426 calls) add_vuspsi : 8.33s CPU 8.59s WALL ( 1426 calls) General routines calbec : 17.09s CPU 17.67s WALL ( 1762 calls) fft : 0.81s CPU 2.33s WALL ( 428 calls) ffts : 0.03s CPU 0.03s WALL ( 112 calls) fftw : 63.27s CPU 63.71s WALL ( 353948 calls) interpolate : 0.25s CPU 0.26s WALL ( 112 calls) Parallel routines fft_scatter : 39.41s CPU 39.16s WALL ( 354488 calls) PWSCF : 3m47.41s CPU 4m38.78s WALL This run was terminated on: 7:28:32 12Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=