Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 7 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 58 26 7 1787 521 84 Max 59 27 8 1792 535 89 Sum 2107 955 283 64431 19027 3119 bravais-lattice index = 14 lattice parameter (alat) = 8.4317 a.u. unit-cell volume = 423.8621 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 433.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.431662 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 Hf read from file: /users/gautes/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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Sn 14.00 118.71000 Sn( 1.00) Pt 10.00 195.08400 Pt( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 64431 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 19027 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 146, 44) NL pseudopotentials 0.11 Mb ( 73, 102) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1788) G-vector shells 0.00 Mb ( 450) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.39 Mb ( 146, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.14 Mb ( 102, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 35.99692, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.38E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.1 secs total energy = -353.17677912 Ry Harris-Foulkes estimate = -353.34262646 Ry estimated scf accuracy < 0.23546999 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 3.5 total cpu time spent up to now is 23.1 secs total energy = -353.16616977 Ry Harris-Foulkes estimate = -353.49458819 Ry estimated scf accuracy < 0.84873737 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.2 secs total energy = -353.29617770 Ry Harris-Foulkes estimate = -353.29659760 Ry estimated scf accuracy < 0.00201043 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-06, avg # of iterations = 5.0 total cpu time spent up to now is 38.8 secs total energy = -353.29822255 Ry Harris-Foulkes estimate = -353.29871293 Ry estimated scf accuracy < 0.00106060 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-06, avg # of iterations = 2.3 total cpu time spent up to now is 44.2 secs total energy = -353.29839481 Ry Harris-Foulkes estimate = -353.29842863 Ry estimated scf accuracy < 0.00007788 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 50.5 secs total energy = -353.29841603 Ry Harris-Foulkes estimate = -353.29841816 Ry estimated scf accuracy < 0.00000672 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-08, avg # of iterations = 2.1 total cpu time spent up to now is 56.0 secs total energy = -353.29841748 Ry Harris-Foulkes estimate = -353.29841754 Ry estimated scf accuracy < 0.00000016 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-10, avg # of iterations = 3.6 total cpu time spent up to now is 63.0 secs total energy = -353.29841757 Ry Harris-Foulkes estimate = -353.29841757 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 3.1 total cpu time spent up to now is 69.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2421 PWs) bands (ev): -47.8272 -47.8272 -22.2262 -22.2262 -14.5937 -14.5937 -14.5937 -14.5937 -7.7544 -7.7544 -7.7544 -7.7544 -6.7636 -6.7636 -6.7259 -6.7259 -6.7259 -6.7259 3.9281 3.9281 9.6884 9.6884 9.6884 9.6884 10.6011 10.6011 10.6735 10.6735 10.6735 10.6735 11.8952 11.8952 12.3300 12.3300 12.3300 12.3300 14.9876 14.9876 16.9100 16.9100 16.9100 16.9100 19.4427 19.4427 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2379 PWs) bands (ev): -47.8271 -47.8271 -22.2260 -22.2260 -14.5959 -14.5959 -14.5930 -14.5927 -7.7592 -7.7592 -7.7592 -7.7496 -6.7636 -6.7636 -6.7314 -6.7280 -6.7280 -6.7211 4.1950 4.1950 9.4637 9.5762 9.5762 9.7633 10.3952 10.4502 10.4502 10.7913 10.7913 10.9074 11.2046 11.2046 12.3298 12.3298 12.5577 12.7350 16.1144 16.1144 16.5484 16.5938 16.5938 16.7021 19.1876 19.1876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2379 PWs) bands (ev): -47.8268 -47.8268 -22.2265 -22.2265 -14.6017 -14.6017 -14.5917 -14.5913 -7.7698 -7.7698 -7.7603 -7.7484 -6.7639 -6.7639 -6.7333 -6.7320 -6.7320 -6.7204 4.9189 4.9189 9.3131 9.3703 9.3703 9.6098 9.6556 9.6556 10.3483 10.4315 10.4315 10.8408 10.8858 10.8858 13.0712 13.0712 13.3366 13.4924 16.0894 16.0894 16.1039 16.2921 17.1083 17.1083 17.4550 17.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2383 PWs) bands (ev): -47.8266 -47.8266 -22.2271 -22.2271 -14.6062 -14.6062 -14.5906 -14.5905 -7.7782 -7.7782 -7.7570 -7.7517 -6.7646 -6.7646 -6.7345 -6.7345 -6.7302 -6.7245 5.7789 5.7789 8.3921 8.3921 9.3169 9.4373 9.4397 9.4397 10.3716 10.3716 10.4322 10.6272 10.8949 10.8949 13.8796 13.8796 14.0611 14.1179 15.5725 15.5725 15.8095 15.8095 16.0890 16.2048 17.6488 17.6488 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 0.9999 0.9999 0.0249 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2379 PWs) bands (ev): -47.8271 -47.8271 -22.2260 -22.2260 -14.5959 -14.5959 -14.5930 -14.5927 -7.7592 -7.7592 -7.7592 -7.7496 -6.7636 -6.7636 -6.7314 -6.7280 -6.7280 -6.7211 4.1950 4.1950 9.4637 9.5762 9.5762 9.7633 10.3952 10.4502 10.4502 10.7913 10.7913 10.9074 11.2046 11.2046 12.3298 12.3298 12.5577 12.7350 16.1144 16.1144 16.5484 16.5938 16.5938 16.7021 19.1876 19.1876 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2381 PWs) bands (ev): -47.8270 -47.8270 -22.2261 -22.2261 -14.5964 -14.5964 -14.5931 -14.5931 -7.7618 -7.7618 -7.7535 -7.7535 -6.7636 -6.7636 -6.7320 -6.7320 -6.7232 -6.7232 4.2829 4.2829 9.2694 9.2694 9.7708 9.7708 10.3381 10.3381 10.7597 10.7597 10.8615 10.8615 11.6725 11.6725 12.0533 12.0533 12.3162 12.3162 16.0472 16.0472 16.6742 16.6742 16.7404 16.7404 19.1264 19.1264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2385 PWs) bands (ev): -47.8269 -47.8268 -22.2268 -22.2264 -14.6011 -14.6001 -14.5926 -14.5924 -7.7700 -7.7652 -7.7628 -7.7505 -6.7645 -6.7631 -6.7354 -6.7346 -6.7279 -6.7215 4.8412 4.8553 8.8956 9.0014 9.6240 9.7047 10.1562 10.2256 10.5481 10.5686 10.7857 10.8758 10.9164 11.1741 12.5164 12.5228 12.8687 13.0124 15.3486 15.3878 16.3769 16.4098 17.5074 17.5455 18.0598 18.2588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2392 PWs) bands (ev): -47.8267 -47.8266 -22.2276 -22.2268 -14.6059 -14.6041 -14.5923 -14.5918 -7.7777 -7.7763 -7.7611 -7.7523 -6.7659 -6.7628 -6.7369 -6.7366 -6.7299 -6.7242 5.6306 5.6849 8.5443 8.6457 9.3659 9.4137 9.7510 9.7989 10.3259 10.3309 10.6386 10.7163 10.9087 11.0059 13.3589 13.4431 13.5902 13.6354 14.7101 14.8684 15.9772 16.0721 16.1925 16.1927 17.8325 17.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2379 PWs) bands (ev): -47.8266 -47.8265 -22.2277 -22.2267 -14.6070 -14.6051 -14.5922 -14.5917 -7.7809 -7.7793 -7.7573 -7.7555 -6.7664 -6.7628 -6.7370 -6.7370 -6.7293 -6.7264 5.9704 6.0643 8.3294 8.3424 9.3092 9.3881 9.5697 9.6486 10.2746 10.3076 10.6354 10.6657 10.9389 10.9820 13.2962 13.4262 14.1266 14.1711 14.7827 14.9676 15.5472 15.5544 15.9945 16.0003 17.5317 17.8925 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2379 PWs) bands (ev): -47.8267 -47.8266 -22.2273 -22.2265 -14.6040 -14.6029 -14.5923 -14.5921 -7.7752 -7.7739 -7.7617 -7.7504 -6.7656 -6.7625 -6.7361 -6.7340 -6.7325 -6.7219 5.3672 5.4122 8.8209 8.8964 9.2388 9.3969 9.6813 9.9689 10.2171 10.5443 10.6819 10.7601 10.9452 11.0313 12.5920 12.7149 13.9371 14.0373 15.4227 15.5077 15.9076 15.9519 16.1948 16.2981 18.0007 18.3828 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 0.9957 0.1280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2383 PWs) bands (ev): -47.8269 -47.8269 -22.2266 -22.2262 -14.5991 -14.5989 -14.5927 -14.5925 -7.7656 -7.7645 -7.7619 -7.7488 -6.7643 -6.7629 -6.7342 -6.7314 -6.7293 -6.7202 4.6075 4.6200 9.2531 9.3715 9.4200 9.5765 10.1828 10.2811 10.2946 10.6480 10.8564 10.8675 11.1341 11.1629 12.0960 12.1095 13.1467 13.2828 15.9646 16.0777 16.3391 16.4788 17.2730 17.3341 17.8248 18.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2379 PWs) bands (ev): -47.8268 -47.8268 -22.2265 -22.2265 -14.6017 -14.6017 -14.5917 -14.5913 -7.7698 -7.7698 -7.7603 -7.7484 -6.7639 -6.7639 -6.7333 -6.7320 -6.7320 -6.7204 4.9189 4.9189 9.3131 9.3703 9.3703 9.6098 9.6556 9.6556 10.3483 10.4315 10.4315 10.8408 10.8858 10.8858 13.0712 13.0712 13.3366 13.4924 16.0894 16.0894 16.1039 16.2921 17.1083 17.1083 17.4550 17.4550 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2385 PWs) bands (ev): -47.8269 -47.8268 -22.2268 -22.2264 -14.6011 -14.6001 -14.5926 -14.5924 -7.7700 -7.7652 -7.7628 -7.7505 -6.7645 -6.7631 -6.7354 -6.7346 -6.7279 -6.7215 4.8412 4.8553 8.8956 9.0014 9.6240 9.7047 10.1562 10.2256 10.5481 10.5686 10.7857 10.8758 10.9164 11.1741 12.5164 12.5228 12.8687 13.0124 15.3486 15.3878 16.3769 16.4098 17.5074 17.5455 18.0598 18.2588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2393 PWs) bands (ev): -47.8267 -47.8267 -22.2270 -22.2270 -14.6030 -14.6030 -14.5926 -14.5926 -7.7717 -7.7717 -7.7592 -7.7592 -6.7643 -6.7643 -6.7377 -6.7377 -6.7260 -6.7260 5.2020 5.2020 8.6094 8.6094 9.6972 9.6972 10.2488 10.2488 10.7215 10.7215 10.9906 10.9906 11.6985 11.6985 12.2082 12.2082 12.4612 12.4612 14.1939 14.1939 16.2103 16.2103 17.6321 17.6321 18.1423 18.1423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2375 PWs) bands (ev): -47.8266 -47.8265 -22.2276 -22.2268 -14.6070 -14.6041 -14.5935 -14.5919 -7.7787 -7.7735 -7.7680 -7.7575 -6.7664 -6.7633 -6.7405 -6.7385 -6.7295 -6.7278 5.7433 5.8031 8.5955 8.6560 9.5178 9.5291 10.1319 10.2314 10.4389 10.5773 10.8640 11.0007 11.1939 11.3210 12.6243 12.7054 12.9525 12.9574 13.5527 13.5913 15.8952 15.9491 16.3850 16.4860 17.3066 17.3265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2374 PWs) bands (ev): -47.8265 -47.8264 -22.2281 -22.2266 -14.6080 -14.6028 -14.5958 -14.5927 -7.7817 -7.7808 -7.7629 -7.7593 -6.7674 -6.7619 -6.7427 -6.7384 -6.7311 -6.7278 6.0660 6.2140 8.8009 8.8486 9.3487 9.3890 9.8382 9.9585 10.2475 10.3034 10.7425 10.7782 11.0746 11.2442 12.1958 12.2545 13.7521 13.8139 13.9401 14.0547 15.4193 15.4537 15.8683 15.8900 17.2991 17.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2369 PWs) bands (ev): -47.8266 -47.8264 -22.2278 -22.2264 -14.6061 -14.6024 -14.5950 -14.5933 -7.7818 -7.7779 -7.7620 -7.7556 -6.7669 -6.7616 -6.7397 -6.7378 -6.7329 -6.7245 5.9035 6.0315 8.6594 8.6745 9.3198 9.4013 9.6117 9.9353 10.1639 10.4775 10.7546 10.8994 11.0334 11.4163 11.9067 12.2122 14.3302 14.3802 14.5918 14.7511 14.9803 15.1012 15.8999 15.9909 17.5231 17.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2379 PWs) bands (ev): -47.8267 -47.8266 -22.2273 -22.2265 -14.6040 -14.6029 -14.5923 -14.5921 -7.7752 -7.7739 -7.7617 -7.7504 -6.7656 -6.7625 -6.7361 -6.7340 -6.7325 -6.7219 5.3672 5.4122 8.8209 8.8964 9.2388 9.3969 9.6813 9.9689 10.2171 10.5443 10.6819 10.7601 10.9452 11.0313 12.5920 12.7149 13.9371 14.0373 15.4227 15.5077 15.9076 15.9519 16.1948 16.2981 18.0007 18.3829 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 0.9957 0.1280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2383 PWs) bands (ev): -47.8266 -47.8266 -22.2271 -22.2271 -14.6062 -14.6062 -14.5906 -14.5905 -7.7782 -7.7782 -7.7570 -7.7517 -6.7646 -6.7646 -6.7345 -6.7345 -6.7302 -6.7245 5.7789 5.7789 8.3921 8.3921 9.3169 9.4373 9.4397 9.4397 10.3716 10.3716 10.4322 10.6272 10.8949 10.8949 13.8796 13.8796 14.0611 14.1179 15.5725 15.5725 15.8095 15.8095 16.0890 16.2048 17.6488 17.6488 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 0.9999 0.9999 0.0249 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 2392 PWs) bands (ev): -47.8267 -47.8266 -22.2276 -22.2268 -14.6059 -14.6041 -14.5923 -14.5918 -7.7777 -7.7763 -7.7611 -7.7523 -6.7659 -6.7628 -6.7369 -6.7366 -6.7299 -6.7242 5.6306 5.6849 8.5443 8.6457 9.3659 9.4137 9.7510 9.7989 10.3259 10.3309 10.6386 10.7163 10.9087 11.0059 13.3589 13.4431 13.5902 13.6354 14.7101 14.8684 15.9772 16.0721 16.1925 16.1927 17.8325 17.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2375 PWs) bands (ev): -47.8266 -47.8265 -22.2276 -22.2268 -14.6070 -14.6041 -14.5935 -14.5919 -7.7787 -7.7735 -7.7680 -7.7575 -6.7664 -6.7633 -6.7405 -6.7385 -6.7295 -6.7278 5.7433 5.8031 8.5955 8.6560 9.5178 9.5291 10.1319 10.2314 10.4389 10.5773 10.8640 11.0007 11.1939 11.3210 12.6243 12.7054 12.9525 12.9574 13.5527 13.5913 15.8952 15.9491 16.3850 16.4860 17.3066 17.3265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2374 PWs) bands (ev): -47.8264 -47.8264 -22.2274 -22.2274 -14.6080 -14.6080 -14.5919 -14.5919 -7.7777 -7.7777 -7.7665 -7.7665 -6.7661 -6.7661 -6.7397 -6.7397 -6.7315 -6.7315 5.9917 5.9917 8.9630 8.9630 9.5132 9.5132 10.1806 10.1806 10.6769 10.6769 10.9846 10.9846 11.1259 11.1259 12.6181 12.6181 12.7768 12.7768 12.9223 12.9223 15.7730 15.7730 16.3782 16.3782 16.7668 16.7668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2378 PWs) bands (ev): -47.8264 -47.8263 -22.2280 -22.2270 -14.6096 -14.6056 -14.5942 -14.5918 -7.7812 -7.7775 -7.7705 -7.7623 -6.7676 -6.7638 -6.7433 -6.7378 -6.7334 -6.7302 6.0762 6.1761 9.3244 9.3591 9.4515 9.4715 10.1360 10.1500 10.3074 10.4480 10.5019 10.7480 11.0050 11.2340 11.9343 12.0882 13.2509 13.3021 13.4402 13.4477 15.5089 15.6079 15.9772 16.0197 16.5388 16.7051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2374 PWs) bands (ev): -47.8265 -47.8264 -22.2281 -22.2266 -14.6080 -14.6028 -14.5958 -14.5927 -7.7817 -7.7808 -7.7629 -7.7593 -6.7674 -6.7619 -6.7427 -6.7384 -6.7311 -6.7278 6.0660 6.2140 8.8009 8.8486 9.3487 9.3890 9.8382 9.9585 10.2475 10.3034 10.7425 10.7782 11.0746 11.2442 12.1958 12.2545 13.7521 13.8139 13.9401 14.0547 15.4193 15.4537 15.8683 15.8900 17.2992 17.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2379 PWs) bands (ev): -47.8266 -47.8265 -22.2277 -22.2267 -14.6070 -14.6051 -14.5922 -14.5917 -7.7809 -7.7793 -7.7573 -7.7555 -6.7664 -6.7628 -6.7370 -6.7370 -6.7293 -6.7264 5.9704 6.0643 8.3294 8.3424 9.3092 9.3881 9.5697 9.6486 10.2746 10.3076 10.6354 10.6657 10.9389 10.9820 13.2962 13.4262 14.1266 14.1711 14.7827 14.9676 15.5472 15.5544 15.9945 16.0003 17.5317 17.8924 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2385 PWs) bands (ev): -47.8269 -47.8268 -22.2268 -22.2264 -14.6011 -14.6001 -14.5926 -14.5924 -7.7700 -7.7652 -7.7628 -7.7505 -6.7645 -6.7631 -6.7354 -6.7346 -6.7279 -6.7215 4.8412 4.8553 8.8956 9.0014 9.6240 9.7047 10.1562 10.2256 10.5481 10.5686 10.7857 10.8758 10.9164 11.1741 12.5164 12.5228 12.8687 13.0124 15.3486 15.3878 16.3769 16.4098 17.5074 17.5455 18.0598 18.2588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2383 PWs) bands (ev): -47.8269 -47.8269 -22.2266 -22.2262 -14.5991 -14.5989 -14.5927 -14.5925 -7.7656 -7.7645 -7.7619 -7.7488 -6.7643 -6.7629 -6.7342 -6.7314 -6.7293 -6.7202 4.6075 4.6200 9.2531 9.3715 9.4200 9.5765 10.1828 10.2811 10.2946 10.6480 10.8564 10.8675 11.1341 11.1629 12.0960 12.1095 13.1467 13.2828 15.9646 16.0777 16.3391 16.4788 17.2730 17.3341 17.8248 18.2677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2375 PWs) bands (ev): -47.8267 -47.8266 -22.2274 -22.2265 -14.6046 -14.6022 -14.5933 -14.5925 -7.7765 -7.7709 -7.7660 -7.7525 -6.7658 -6.7625 -6.7382 -6.7369 -6.7303 -6.7234 5.4219 5.4733 8.6253 8.7486 9.3840 9.6663 9.9033 10.1782 10.2579 10.6538 10.7201 10.9064 11.1959 11.3817 12.1587 12.2972 13.5192 13.6245 14.4794 14.5652 16.1003 16.1585 16.3094 16.5766 17.7741 18.2113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2384 PWs) bands (ev): -47.8266 -47.8264 -22.2280 -22.2267 -14.6071 -14.6030 -14.5945 -14.5934 -7.7817 -7.7786 -7.7634 -7.7559 -6.7670 -6.7618 -6.7413 -6.7378 -6.7309 -6.7263 5.9668 6.0973 8.6267 8.6638 9.2716 9.4798 9.7149 9.9624 10.2197 10.3832 10.6641 10.8741 11.0150 11.2643 12.5595 12.7029 13.2437 13.4211 14.6391 14.7625 15.3367 15.6113 15.8843 15.9796 17.2350 17.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2392 PWs) bands (ev): -47.8267 -47.8266 -22.2276 -22.2268 -14.6059 -14.6041 -14.5923 -14.5918 -7.7777 -7.7763 -7.7611 -7.7523 -6.7659 -6.7628 -6.7369 -6.7366 -6.7299 -6.7242 5.6306 5.6849 8.5443 8.6457 9.3659 9.4137 9.7510 9.7989 10.3259 10.3309 10.6386 10.7163 10.9087 11.0059 13.3589 13.4431 13.5902 13.6354 14.7101 14.8684 15.9772 16.0721 16.1925 16.1927 17.8325 17.9605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2379 PWs) bands (ev): -47.8267 -47.8266 -22.2273 -22.2265 -14.6040 -14.6029 -14.5923 -14.5921 -7.7752 -7.7739 -7.7617 -7.7504 -6.7656 -6.7625 -6.7361 -6.7340 -6.7325 -6.7219 5.3672 5.4122 8.8209 8.8964 9.2388 9.3969 9.6813 9.9689 10.2171 10.5443 10.6819 10.7601 10.9452 11.0313 12.5920 12.7149 13.9371 14.0373 15.4227 15.5077 15.9076 15.9519 16.1948 16.2981 18.0007 18.3828 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 0.9957 0.1280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2375 PWs) bands (ev): -47.8267 -47.8266 -22.2274 -22.2265 -14.6046 -14.6022 -14.5933 -14.5925 -7.7765 -7.7709 -7.7660 -7.7525 -6.7658 -6.7625 -6.7382 -6.7369 -6.7303 -6.7234 5.4219 5.4733 8.6253 8.7486 9.3840 9.6663 9.9033 10.1782 10.2579 10.6538 10.7201 10.9064 11.1959 11.3817 12.1587 12.2972 13.5192 13.6245 14.4794 14.5652 16.1003 16.1585 16.3094 16.5766 17.7741 18.2113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2375 PWs) bands (ev): -47.8266 -47.8265 -22.2276 -22.2268 -14.6070 -14.6041 -14.5935 -14.5919 -7.7787 -7.7735 -7.7680 -7.7575 -6.7664 -6.7633 -6.7405 -6.7385 -6.7295 -6.7278 5.7433 5.8031 8.5955 8.6560 9.5178 9.5291 10.1319 10.2314 10.4389 10.5773 10.8640 11.0007 11.1939 11.3210 12.6243 12.7054 12.9525 12.9574 13.5527 13.5913 15.8952 15.9491 16.3850 16.4860 17.3066 17.3265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2373 PWs) bands (ev): -47.8265 -47.8263 -22.2280 -22.2267 -14.6087 -14.6036 -14.5951 -14.5927 -7.7819 -7.7760 -7.7711 -7.7588 -6.7675 -6.7626 -6.7440 -6.7378 -6.7325 -6.7286 6.0280 6.1538 8.9976 9.0282 9.3540 9.4913 10.0336 10.1635 10.4083 10.4344 10.7412 10.7843 11.2551 11.3691 12.2047 12.3396 12.4121 12.5428 14.1191 14.1875 15.4980 15.6986 16.0310 16.1980 16.4965 16.8168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2379 PWs) bands (ev): -47.8265 -47.8263 -22.2283 -22.2267 -14.6083 -14.6012 -14.5971 -14.5942 -7.7831 -7.7799 -7.7675 -7.7582 -6.7676 -6.7613 -6.7454 -6.7374 -6.7334 -6.7275 6.1040 6.2818 9.0737 9.1945 9.2974 9.4839 9.7843 10.0590 10.2278 10.4689 10.5167 10.7248 11.3130 11.6164 11.7850 11.8361 12.6591 12.7566 14.6429 14.8009 15.2938 15.4594 15.8755 15.8951 16.6690 16.9247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2384 PWs) bands (ev): -47.8266 -47.8264 -22.2280 -22.2267 -14.6071 -14.6030 -14.5945 -14.5934 -7.7817 -7.7786 -7.7634 -7.7559 -6.7670 -6.7618 -6.7413 -6.7378 -6.7309 -6.7263 5.9668 6.0973 8.6267 8.6638 9.2716 9.4798 9.7149 9.9624 10.2197 10.3832 10.6641 10.8741 11.0150 11.2643 12.5595 12.7029 13.2437 13.4211 14.6391 14.7625 15.3367 15.6113 15.8843 15.9796 17.2350 17.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2379 PWs) bands (ev): -47.8266 -47.8265 -22.2277 -22.2267 -14.6070 -14.6051 -14.5922 -14.5917 -7.7809 -7.7793 -7.7573 -7.7555 -6.7664 -6.7628 -6.7370 -6.7370 -6.7293 -6.7264 5.9704 6.0643 8.3294 8.3424 9.3092 9.3881 9.5697 9.6486 10.2746 10.3076 10.6354 10.6657 10.9389 10.9820 13.2962 13.4262 14.1266 14.1711 14.7827 14.9676 15.5472 15.5544 15.9945 16.0003 17.5317 17.8924 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 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2384 PWs) bands (ev): -47.8266 -47.8264 -22.2280 -22.2267 -14.6071 -14.6030 -14.5945 -14.5934 -7.7817 -7.7786 -7.7634 -7.7559 -6.7670 -6.7618 -6.7413 -6.7378 -6.7309 -6.7263 5.9668 6.0973 8.6267 8.6638 9.2716 9.4798 9.7149 9.9624 10.2197 10.3832 10.6641 10.8741 11.0150 11.2643 12.5595 12.7029 13.2437 13.4211 14.6391 14.7625 15.3367 15.6113 15.8843 15.9796 17.2350 17.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2373 PWs) bands (ev): -47.8265 -47.8263 -22.2280 -22.2267 -14.6087 -14.6036 -14.5951 -14.5927 -7.7819 -7.7760 -7.7711 -7.7588 -6.7675 -6.7626 -6.7440 -6.7378 -6.7325 -6.7286 6.0280 6.1538 8.9976 9.0282 9.3540 9.4913 10.0336 10.1635 10.4083 10.4344 10.7412 10.7843 11.2551 11.3691 12.2047 12.3396 12.4121 12.5428 14.1191 14.1875 15.4980 15.6986 16.0310 16.1980 16.4965 16.8168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2378 PWs) bands (ev): -47.8264 -47.8263 -22.2280 -22.2270 -14.6096 -14.6056 -14.5942 -14.5918 -7.7812 -7.7775 -7.7705 -7.7623 -6.7676 -6.7638 -6.7433 -6.7378 -6.7334 -6.7302 6.0762 6.1761 9.3244 9.3591 9.4515 9.4715 10.1360 10.1500 10.3074 10.4480 10.5019 10.7480 11.0050 11.2340 11.9343 12.0882 13.2509 13.3021 13.4402 13.4477 15.5089 15.6079 15.9772 16.0197 16.5388 16.7051 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2374 PWs) bands (ev): -47.8265 -47.8264 -22.2281 -22.2266 -14.6080 -14.6028 -14.5958 -14.5927 -7.7817 -7.7808 -7.7629 -7.7593 -6.7674 -6.7619 -6.7427 -6.7384 -6.7311 -6.7278 6.0660 6.2140 8.8009 8.8486 9.3487 9.3890 9.8382 9.9585 10.2475 10.3034 10.7425 10.7782 11.0746 11.2442 12.1958 12.2545 13.7521 13.8139 13.9401 14.0547 15.4193 15.4537 15.8683 15.8900 17.2992 17.3469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9947 0.0394 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2384 PWs) bands (ev): -47.8266 -47.8264 -22.2280 -22.2267 -14.6071 -14.6030 -14.5945 -14.5934 -7.7817 -7.7786 -7.7634 -7.7559 -6.7670 -6.7618 -6.7413 -6.7378 -6.7309 -6.7263 5.9668 6.0973 8.6267 8.6638 9.2716 9.4798 9.7149 9.9624 10.2197 10.3832 10.6641 10.8741 11.0150 11.2643 12.5595 12.7029 13.2437 13.4211 14.6391 14.7625 15.3367 15.6113 15.8843 15.9796 17.2350 17.6075 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2369 PWs) bands (ev): -47.8266 -47.8264 -22.2278 -22.2264 -14.6061 -14.6024 -14.5950 -14.5933 -7.7818 -7.7779 -7.7620 -7.7556 -6.7669 -6.7616 -6.7397 -6.7378 -6.7329 -6.7245 5.9035 6.0315 8.6594 8.6745 9.3198 9.4013 9.6117 9.9353 10.1639 10.4775 10.7546 10.8994 11.0334 11.4163 11.9067 12.2122 14.3302 14.3802 14.5918 14.7511 14.9803 15.1012 15.8999 15.9909 17.5231 17.9528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2379 PWs) bands (ev): -47.8265 -47.8263 -22.2283 -22.2267 -14.6083 -14.6012 -14.5971 -14.5942 -7.7831 -7.7799 -7.7675 -7.7582 -6.7676 -6.7613 -6.7454 -6.7374 -6.7334 -6.7275 6.1040 6.2818 9.0737 9.1945 9.2974 9.4839 9.7843 10.0590 10.2278 10.4689 10.5167 10.7248 11.3130 11.6164 11.7850 11.8361 12.6591 12.7566 14.6429 14.8009 15.2938 15.4594 15.8755 15.8951 16.6690 16.9247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.0112 ev ! total energy = -353.29841757 Ry Harris-Foulkes estimate = -353.29841758 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.09806627 Ry hartree contribution = 59.88104211 Ry xc contribution = -113.57415942 Ry ewald contribution = -233.50718816 Ry smearing contrib. (-TS) = -0.00004584 Ry convergence has been achieved in 9 iterations Writing output data file HfSnPt.save init_run : 4.81s CPU 2.55s WALL ( 1 calls) electrons : 122.35s CPU 63.99s WALL ( 1 calls) Called by init_run: wfcinit : 3.78s CPU 1.96s WALL ( 1 calls) potinit : 0.10s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 99.13s CPU 51.67s WALL ( 10 calls) sum_band : 20.32s CPU 10.61s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.06s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.10s CPU 0.05s WALL ( 10 calls) newd : 2.55s CPU 1.33s WALL ( 10 calls) mix_rho : 0.12s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.12s WALL ( 924 calls) cegterg : 97.20s CPU 50.66s WALL ( 440 calls) Called by sum_band: sum_band:bec : 4.51s CPU 2.31s WALL ( 440 calls) addusdens : 1.44s CPU 0.79s WALL ( 10 calls) Called by *egterg: h_psi : 67.73s CPU 35.62s WALL ( 1806 calls) s_psi : 2.59s CPU 1.39s WALL ( 1806 calls) g_psi : 0.04s CPU 0.03s WALL ( 1322 calls) cdiaghg : 24.70s CPU 12.69s WALL ( 1718 calls) cegterg:over : 2.06s CPU 0.98s WALL ( 1322 calls) cegterg:upda : 1.43s CPU 0.72s WALL ( 1322 calls) cegterg:last : 0.49s CPU 0.27s WALL ( 444 calls) cdiaghg:chol : 1.32s CPU 0.68s WALL ( 1718 calls) cdiaghg:inve : 0.62s CPU 0.32s WALL ( 1718 calls) cdiaghg:para : 1.24s CPU 0.68s WALL ( 3436 calls) Called by h_psi: h_psi:vloc : 61.72s CPU 32.48s WALL ( 1806 calls) h_psi:vnl : 5.93s CPU 3.10s WALL ( 1806 calls) add_vuspsi : 3.72s CPU 1.94s WALL ( 1806 calls) General routines calbec : 2.87s CPU 1.50s WALL ( 2246 calls) fft : 0.52s CPU 0.27s WALL ( 304 calls) ffts : 0.03s CPU 0.02s WALL ( 80 calls) fftw : 70.42s CPU 37.13s WALL ( 258476 calls) interpolate : 0.11s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 28.27s CPU 15.12s WALL ( 258860 calls) PWSCF : 2m11.57s CPU 1m12.22s WALL This run was terminated on: 4: 1:19 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=