Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:15:50 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 62 62 17 1944 1944 288 Max 63 63 18 1948 1948 290 Sum 2233 2233 637 70049 70049 10417 bravais-lattice index = 14 lattice parameter (alat) = 8.8860 a.u. unit-cell volume = 496.1368 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.885983 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 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. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 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 1201 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 Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 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 [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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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: 70049 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 496, 40) NL pseudopotentials 0.36 Mb ( 248, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1945) G-vector shells 0.00 Mb ( 481) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 496, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 31.98627, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 50.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.47E-05, avg # of iterations = 4.8 total cpu time spent up to now is 18.3 secs total energy = -341.04537039 Ry Harris-Foulkes estimate = -341.05653844 Ry estimated scf accuracy < 0.01770288 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-05, avg # of iterations = 2.2 total cpu time spent up to now is 24.6 secs total energy = -341.04777593 Ry Harris-Foulkes estimate = -341.05390813 Ry estimated scf accuracy < 0.01054833 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-05, avg # of iterations = 2.5 total cpu time spent up to now is 30.3 secs total energy = -341.05047169 Ry Harris-Foulkes estimate = -341.05124368 Ry estimated scf accuracy < 0.00150324 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-06, avg # of iterations = 2.2 total cpu time spent up to now is 35.8 secs total energy = -341.05086381 Ry Harris-Foulkes estimate = -341.05095644 Ry estimated scf accuracy < 0.00018462 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-07, avg # of iterations = 2.5 total cpu time spent up to now is 41.4 secs total energy = -341.05090617 Ry Harris-Foulkes estimate = -341.05090707 Ry estimated scf accuracy < 0.00000424 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-08, avg # of iterations = 2.8 total cpu time spent up to now is 47.5 secs total energy = -341.05090742 Ry Harris-Foulkes estimate = -341.05090747 Ry estimated scf accuracy < 0.00000015 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-10, avg # of iterations = 2.8 total cpu time spent up to now is 53.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -39.3118 -39.3118 -39.3042 -39.3042 -14.7782 -14.7782 -14.7782 -14.7782 -13.7520 -13.7520 -13.7370 -13.7370 -13.7370 -13.7370 -1.7917 -1.7917 -0.3238 -0.3238 -0.3238 -0.3238 0.0144 0.0144 0.0381 0.0381 0.0381 0.0381 6.4949 6.4949 7.0562 7.0562 7.5401 7.5401 7.5401 7.5401 9.9104 9.9104 9.9104 9.9104 9.9430 9.9430 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 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 0.1750 ( 8756 PWs) bands (ev): -39.3114 -39.3114 -39.3046 -39.3046 -14.7781 -14.7781 -14.7775 -14.7775 -13.7512 -13.7512 -13.7370 -13.7370 -13.7363 -13.7363 -1.6289 -1.6289 -0.3257 -0.3257 -0.3219 -0.3219 0.0170 0.0170 0.0321 0.0321 0.0391 0.0391 5.0437 5.0437 7.0594 7.0594 7.3692 7.3692 7.9464 7.9464 10.0128 10.0128 10.1201 10.1201 10.4974 10.4974 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 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 0.3499 ( 8772 PWs) bands (ev): -39.3103 -39.3103 -39.3056 -39.3056 -14.7778 -14.7778 -14.7760 -14.7760 -13.7496 -13.7496 -13.7370 -13.7370 -13.7348 -13.7348 -1.1617 -1.1617 -0.3308 -0.3308 -0.3183 -0.3183 0.0129 0.0129 0.0286 0.0286 0.0419 0.0419 3.2396 3.2396 6.8999 6.8999 7.1737 7.1737 8.3910 8.3910 9.0929 9.0929 9.1765 9.1765 10.1413 10.1413 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 0.2336 0.2336 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 0.5249 ( 8775 PWs) bands (ev): -39.3088 -39.3088 -39.3071 -39.3071 -14.7776 -14.7776 -14.7748 -14.7748 -13.7484 -13.7484 -13.7369 -13.7369 -13.7335 -13.7335 -0.5464 -0.5464 -0.3356 -0.3356 -0.3171 -0.3171 0.0011 0.0011 0.0304 0.0304 0.0450 0.0450 1.9163 1.9163 6.8754 6.8754 7.1592 7.1592 8.4298 8.4298 8.4739 8.4739 8.8951 8.8951 9.5980 9.5980 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 0.6482 0.6482 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8756 PWs) bands (ev): -39.3114 -39.3114 -39.3046 -39.3046 -14.7781 -14.7781 -14.7775 -14.7775 -13.7512 -13.7512 -13.7370 -13.7370 -13.7363 -13.7363 -1.6289 -1.6289 -0.3257 -0.3257 -0.3219 -0.3219 0.0170 0.0170 0.0321 0.0321 0.0391 0.0391 5.0437 5.0437 7.0594 7.0594 7.3692 7.3692 7.9464 7.9464 10.0128 10.0128 10.1201 10.1201 10.4974 10.4974 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 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 0.1166 ( 8789 PWs) bands (ev): -39.3113 -39.3113 -39.3047 -39.3047 -14.7777 -14.7777 -14.7776 -14.7776 -13.7510 -13.7510 -13.7368 -13.7368 -13.7364 -13.7364 -1.5796 -1.5796 -0.3236 -0.3236 -0.3217 -0.3217 0.0185 0.0185 0.0317 0.0317 0.0409 0.0409 5.2146 5.2146 6.4171 6.4171 6.6661 6.6661 8.4870 8.4870 9.7813 9.7813 9.9188 9.9188 10.7599 10.7599 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8793 PWs) bands (ev): -39.3105 -39.3105 -39.3054 -39.3054 -14.7775 -14.7775 -14.7764 -14.7764 -13.7497 -13.7497 -13.7368 -13.7368 -13.7352 -13.7352 -1.2326 -1.2326 -0.3233 -0.3233 -0.3134 -0.3134 0.0217 0.0217 0.0307 0.0307 0.0474 0.0474 3.8502 3.8502 6.0944 6.0944 6.5347 6.5347 7.6020 7.6020 9.9926 9.9926 10.4505 10.4505 10.6496 10.6496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8744 PWs) bands (ev): -39.3092 -39.3092 -39.3066 -39.3066 -14.7772 -14.7772 -14.7751 -14.7751 -13.7483 -13.7483 -13.7367 -13.7367 -13.7339 -13.7339 -0.7162 -0.7162 -0.3238 -0.3238 -0.2772 -0.2772 0.0210 0.0210 0.0347 0.0347 0.0801 0.0801 2.3972 2.3972 6.0266 6.0266 6.2397 6.2397 7.4405 7.4405 9.8474 9.8474 10.1933 10.1933 10.6511 10.6511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8758 PWs) bands (ev): -39.3081 -39.3081 -39.3077 -39.3077 -14.7772 -14.7772 -14.7747 -14.7747 -13.7478 -13.7478 -13.7366 -13.7366 -13.7336 -13.7336 -0.5125 -0.5125 -0.3260 -0.3260 -0.2243 -0.2243 0.0184 0.0184 0.0338 0.0338 0.1297 0.1297 1.8544 1.8544 5.6693 5.6693 6.4433 6.4433 7.9025 7.9025 9.2776 9.2776 9.7932 9.7932 10.9477 10.9477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8763 PWs) bands (ev): -39.3096 -39.3096 -39.3062 -39.3062 -14.7774 -14.7774 -14.7754 -14.7754 -13.7487 -13.7487 -13.7367 -13.7367 -13.7343 -13.7343 -0.8654 -0.8654 -0.3299 -0.3299 -0.3011 -0.3011 0.0130 0.0130 0.0285 0.0285 0.0631 0.0631 2.7679 2.7679 5.5191 5.5191 7.0884 7.0884 8.5955 8.5955 9.0464 9.0464 9.1808 9.1808 11.3773 11.3774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8775 PWs) bands (ev): -39.3108 -39.3108 -39.3051 -39.3051 -14.7778 -14.7778 -14.7767 -14.7767 -13.7502 -13.7502 -13.7369 -13.7369 -13.7355 -13.7355 -1.3692 -1.3692 -0.3280 -0.3280 -0.3176 -0.3176 0.0199 0.0199 0.0244 0.0244 0.0449 0.0449 4.1213 4.1213 5.9610 5.9610 7.6105 7.6105 8.5509 8.5509 9.2931 9.2931 9.4922 9.4922 10.4124 10.4124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8772 PWs) bands (ev): -39.3103 -39.3103 -39.3056 -39.3056 -14.7778 -14.7778 -14.7760 -14.7760 -13.7496 -13.7496 -13.7370 -13.7370 -13.7348 -13.7348 -1.1617 -1.1617 -0.3308 -0.3308 -0.3183 -0.3183 0.0129 0.0129 0.0286 0.0286 0.0419 0.0419 3.2396 3.2396 6.8999 6.8999 7.1737 7.1737 8.3910 8.3910 9.0929 9.0929 9.1765 9.1765 10.1413 10.1413 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 0.2336 0.2336 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 0.0583 ( 8793 PWs) bands (ev): -39.3105 -39.3105 -39.3054 -39.3054 -14.7775 -14.7775 -14.7764 -14.7764 -13.7497 -13.7497 -13.7368 -13.7368 -13.7352 -13.7352 -1.2326 -1.2326 -0.3233 -0.3233 -0.3134 -0.3134 0.0217 0.0217 0.0307 0.0307 0.0474 0.0474 3.8502 3.8502 6.0944 6.0944 6.5347 6.5347 7.6020 7.6020 9.9926 9.9926 10.4505 10.4505 10.6496 10.6496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8752 PWs) bands (ev): -39.3102 -39.3102 -39.3057 -39.3057 -14.7767 -14.7767 -14.7764 -14.7764 -13.7488 -13.7488 -13.7364 -13.7364 -13.7350 -13.7350 -1.0650 -1.0650 -0.3166 -0.3166 -0.2810 -0.2810 0.0280 0.0280 0.0502 0.0502 0.0739 0.0739 4.1754 4.1754 5.3895 5.3895 5.5971 5.5971 6.1931 6.1931 9.9141 9.9141 11.7782 11.7782 12.0311 12.0311 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 k = 0.0000 0.3299 0.4082 ( 8773 PWs) bands (ev): -39.3094 -39.3094 -39.3065 -39.3065 -14.7764 -14.7764 -14.7755 -14.7755 -13.7477 -13.7477 -13.7363 -13.7363 -13.7342 -13.7342 -0.7851 -0.7851 -0.3158 -0.3158 -0.2117 -0.2117 0.0309 0.0309 0.0515 0.0515 0.2123 0.2123 3.1772 3.1772 4.9022 4.9022 5.2993 5.2993 6.1167 6.1167 10.2962 10.2962 11.7168 11.7168 11.9731 11.9731 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 k = 0.0000 0.3299-0.6415 ( 8741 PWs) bands (ev): -39.3083 -39.3083 -39.3075 -39.3075 -14.7763 -14.7763 -14.7750 -14.7750 -13.7471 -13.7471 -13.7360 -13.7360 -13.7340 -13.7340 -0.6075 -0.6075 -0.3188 -0.3188 -0.1626 -0.1626 0.0288 0.0288 0.0457 0.0457 0.4168 0.4168 2.2920 2.2920 4.3296 4.3296 5.5278 5.5278 6.8957 6.8957 11.0502 11.0502 11.2206 11.2206 11.4912 11.4912 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 0.2929 0.2929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8772 PWs) bands (ev): -39.3086 -39.3086 -39.3072 -39.3072 -14.7767 -14.7767 -14.7750 -14.7750 -13.7475 -13.7475 -13.7362 -13.7362 -13.7341 -13.7341 -0.5992 -0.5992 -0.3247 -0.3247 -0.2047 -0.2047 0.0205 0.0205 0.0362 0.0362 0.2081 0.2081 2.3681 2.3681 4.4422 4.4422 6.1770 6.1770 7.7161 7.7161 10.1398 10.1398 10.3538 10.3538 11.8982 11.8982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8763 PWs) bands (ev): -39.3096 -39.3096 -39.3062 -39.3062 -14.7774 -14.7774 -14.7754 -14.7754 -13.7487 -13.7487 -13.7367 -13.7367 -13.7343 -13.7343 -0.8654 -0.8654 -0.3299 -0.3299 -0.3011 -0.3011 0.0130 0.0130 0.0285 0.0285 0.0631 0.0631 2.7679 2.7679 5.5191 5.5191 7.0884 7.0884 8.5955 8.5955 9.0464 9.0464 9.1808 9.1808 11.3774 11.3774 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8775 PWs) bands (ev): -39.3088 -39.3088 -39.3071 -39.3071 -14.7776 -14.7776 -14.7748 -14.7748 -13.7484 -13.7484 -13.7369 -13.7369 -13.7335 -13.7335 -0.5464 -0.5464 -0.3356 -0.3356 -0.3171 -0.3171 0.0011 0.0011 0.0304 0.0304 0.0450 0.0450 1.9163 1.9163 6.8754 6.8754 7.1592 7.1592 8.4298 8.4298 8.4739 8.4739 8.8951 8.8951 9.5980 9.5980 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 0.6482 0.6482 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 ( 8744 PWs) bands (ev): -39.3092 -39.3092 -39.3066 -39.3066 -14.7772 -14.7772 -14.7751 -14.7751 -13.7483 -13.7483 -13.7367 -13.7367 -13.7339 -13.7339 -0.7162 -0.7162 -0.3238 -0.3238 -0.2772 -0.2772 0.0210 0.0210 0.0347 0.0347 0.0801 0.0801 2.3972 2.3972 6.0266 6.0266 6.2397 6.2397 7.4405 7.4405 9.8474 9.8474 10.1933 10.1933 10.6511 10.6511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8773 PWs) bands (ev): -39.3094 -39.3094 -39.3065 -39.3065 -14.7764 -14.7764 -14.7755 -14.7755 -13.7477 -13.7477 -13.7363 -13.7363 -13.7342 -13.7342 -0.7851 -0.7851 -0.3158 -0.3158 -0.2117 -0.2117 0.0309 0.0309 0.0515 0.0515 0.2123 0.2123 3.1772 3.1772 4.9022 4.9022 5.2993 5.2993 6.1167 6.1167 10.2962 10.2962 11.7168 11.7168 11.9731 11.9731 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 k = 0.0000 0.4949 0.3499 ( 8780 PWs) bands (ev): -39.3093 -39.3093 -39.3066 -39.3066 -14.7759 -14.7759 -14.7755 -14.7755 -13.7472 -13.7472 -13.7363 -13.7363 -13.7337 -13.7337 -0.7657 -0.7657 -0.3120 -0.3120 -0.1667 -0.1667 0.0344 0.0344 0.0626 0.0626 0.4404 0.4404 3.6365 3.6365 4.3789 4.3789 4.8261 4.8261 5.0050 5.0050 9.9106 9.9106 13.1119 13.1119 13.4119 13.4119 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 k = 0.0000 0.4949-0.6999 ( 8762 PWs) bands (ev): -39.3089 -39.3089 -39.3069 -39.3069 -14.7758 -14.7758 -14.7753 -14.7753 -13.7469 -13.7469 -13.7361 -13.7361 -13.7337 -13.7337 -0.7001 -0.7001 -0.3131 -0.3131 -0.1517 -0.1517 0.0338 0.0338 0.0593 0.0593 0.5772 0.5772 3.2039 3.2039 3.6465 3.6465 4.9906 4.9906 5.7876 5.7876 10.2909 10.2909 12.6566 12.6566 12.9684 12.9684 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 k = 0.0000 0.4949-0.5249 ( 8741 PWs) bands (ev): -39.3083 -39.3083 -39.3075 -39.3075 -14.7763 -14.7763 -14.7750 -14.7750 -13.7471 -13.7471 -13.7360 -13.7360 -13.7340 -13.7340 -0.6075 -0.6075 -0.3188 -0.3188 -0.1626 -0.1626 0.0288 0.0288 0.0457 0.0457 0.4168 0.4168 2.2920 2.2920 4.3296 4.3296 5.5278 5.5278 6.8957 6.8957 11.0502 11.0502 11.2206 11.2206 11.4912 11.4912 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 0.2929 0.2929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8758 PWs) bands (ev): -39.3081 -39.3081 -39.3077 -39.3077 -14.7772 -14.7772 -14.7747 -14.7747 -13.7478 -13.7478 -13.7366 -13.7366 -13.7336 -13.7336 -0.5125 -0.5125 -0.3260 -0.3260 -0.2243 -0.2243 0.0184 0.0184 0.0338 0.0338 0.1297 0.1297 1.8544 1.8544 5.6693 5.6693 6.4433 6.4433 7.9025 7.9025 9.2776 9.2776 9.7932 9.7932 10.9477 10.9477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8793 PWs) bands (ev): -39.3105 -39.3105 -39.3054 -39.3054 -14.7775 -14.7775 -14.7764 -14.7764 -13.7497 -13.7497 -13.7368 -13.7368 -13.7352 -13.7352 -1.2326 -1.2326 -0.3233 -0.3233 -0.3134 -0.3134 0.0217 0.0217 0.0307 0.0307 0.0474 0.0474 3.8502 3.8502 6.0944 6.0944 6.5347 6.5347 7.6020 7.6020 9.9926 9.9926 10.4505 10.4505 10.6496 10.6496 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8775 PWs) bands (ev): -39.3108 -39.3108 -39.3051 -39.3051 -14.7778 -14.7778 -14.7767 -14.7767 -13.7502 -13.7502 -13.7369 -13.7369 -13.7355 -13.7355 -1.3692 -1.3692 -0.3280 -0.3280 -0.3176 -0.3176 0.0199 0.0199 0.0244 0.0244 0.0449 0.0449 4.1213 4.1213 5.9610 5.9610 7.6105 7.6105 8.5509 8.5509 9.2931 9.2931 9.4922 9.4922 10.4124 10.4124 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 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 0.3499 ( 8772 PWs) bands (ev): -39.3097 -39.3097 -39.3062 -39.3062 -14.7770 -14.7770 -14.7756 -14.7756 -13.7484 -13.7484 -13.7365 -13.7365 -13.7345 -13.7345 -0.8834 -0.8834 -0.3215 -0.3215 -0.2755 -0.2755 0.0268 0.0268 0.0348 0.0348 0.0882 0.0882 3.1595 3.1595 5.1000 5.1000 6.0867 6.0867 7.4432 7.4432 9.9002 9.9002 10.6079 10.6079 11.3363 11.3363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8740 PWs) bands (ev): -39.3085 -39.3085 -39.3073 -39.3073 -14.7766 -14.7766 -14.7750 -14.7750 -13.7474 -13.7474 -13.7362 -13.7362 -13.7340 -13.7340 -0.6031 -0.6031 -0.3217 -0.3217 -0.1883 -0.1883 0.0275 0.0275 0.0381 0.0381 0.2674 0.2674 2.2842 2.2842 4.8409 4.8409 5.3297 5.3297 8.1354 8.1354 9.1254 9.1254 11.4595 11.4595 12.0932 12.0932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8744 PWs) bands (ev): -39.3092 -39.3092 -39.3066 -39.3066 -14.7772 -14.7772 -14.7751 -14.7751 -13.7483 -13.7483 -13.7367 -13.7367 -13.7339 -13.7339 -0.7162 -0.7162 -0.3238 -0.3238 -0.2772 -0.2772 0.0210 0.0210 0.0347 0.0347 0.0801 0.0801 2.3972 2.3972 6.0266 6.0266 6.2397 6.2397 7.4405 7.4405 9.8474 9.8474 10.1933 10.1933 10.6511 10.6511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8763 PWs) bands (ev): -39.3096 -39.3096 -39.3062 -39.3062 -14.7774 -14.7774 -14.7754 -14.7754 -13.7487 -13.7487 -13.7367 -13.7367 -13.7343 -13.7343 -0.8654 -0.8654 -0.3299 -0.3299 -0.3011 -0.3011 0.0130 0.0130 0.0285 0.0285 0.0631 0.0631 2.7679 2.7679 5.5191 5.5191 7.0884 7.0884 8.5955 8.5955 9.0464 9.0464 9.1808 9.1808 11.3773 11.3774 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 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 0.1166 ( 8772 PWs) bands (ev): -39.3097 -39.3097 -39.3062 -39.3062 -14.7770 -14.7770 -14.7756 -14.7756 -13.7484 -13.7484 -13.7365 -13.7365 -13.7345 -13.7345 -0.8834 -0.8834 -0.3215 -0.3215 -0.2755 -0.2755 0.0268 0.0268 0.0348 0.0348 0.0882 0.0882 3.1595 3.1595 5.1000 5.1000 6.0867 6.0867 7.4432 7.4432 9.9002 9.9002 10.6079 10.6079 11.3363 11.3363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8773 PWs) bands (ev): -39.3094 -39.3094 -39.3065 -39.3065 -14.7764 -14.7764 -14.7755 -14.7755 -13.7477 -13.7477 -13.7363 -13.7363 -13.7342 -13.7342 -0.7851 -0.7851 -0.3158 -0.3158 -0.2117 -0.2117 0.0309 0.0309 0.0515 0.0515 0.2123 0.2123 3.1772 3.1772 4.9022 4.9022 5.2993 5.2993 6.1167 6.1167 10.2962 10.2962 11.7168 11.7168 11.9731 11.9731 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 k = 0.1429 0.4124-0.7582 ( 8741 PWs) bands (ev): -39.3088 -39.3088 -39.3070 -39.3070 -14.7759 -14.7759 -14.7753 -14.7753 -13.7470 -13.7470 -13.7360 -13.7360 -13.7340 -13.7340 -0.6757 -0.6757 -0.3156 -0.3156 -0.1615 -0.1615 0.0327 0.0327 0.0517 0.0517 0.4672 0.4672 2.8961 2.8961 4.1552 4.1552 4.6010 4.6010 6.8068 6.8068 10.6129 10.6129 10.9141 10.9141 13.5330 13.5334 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8745 PWs) bands (ev): -39.3080 -39.3080 -39.3078 -39.3078 -14.7759 -14.7759 -14.7752 -14.7752 -13.7468 -13.7468 -13.7357 -13.7357 -13.7342 -13.7342 -0.6079 -0.6079 -0.3187 -0.3187 -0.1503 -0.1503 0.0315 0.0315 0.0442 0.0442 0.5438 0.5438 2.4849 2.4849 4.0159 4.0159 4.6509 4.6509 7.8953 7.8953 9.7055 9.7055 11.6495 11.6495 12.3293 12.3293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8740 PWs) bands (ev): -39.3085 -39.3085 -39.3073 -39.3073 -14.7766 -14.7766 -14.7750 -14.7750 -13.7474 -13.7474 -13.7362 -13.7362 -13.7340 -13.7340 -0.6031 -0.6031 -0.3217 -0.3217 -0.1883 -0.1883 0.0275 0.0275 0.0381 0.0381 0.2674 0.2674 2.2842 2.2842 4.8409 4.8409 5.3297 5.3297 8.1354 8.1354 9.1254 9.1254 11.4595 11.4595 12.0932 12.0932 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8758 PWs) bands (ev): -39.3081 -39.3081 -39.3077 -39.3077 -14.7772 -14.7772 -14.7747 -14.7747 -13.7478 -13.7478 -13.7366 -13.7366 -13.7336 -13.7336 -0.5125 -0.5125 -0.3260 -0.3260 -0.2243 -0.2243 0.0184 0.0184 0.0338 0.0338 0.1297 0.1297 1.8544 1.8544 5.6693 5.6693 6.4433 6.4433 7.9025 7.9025 9.2776 9.2776 9.7932 9.7932 10.9477 10.9477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8740 PWs) bands (ev): -39.3085 -39.3085 -39.3073 -39.3073 -14.7766 -14.7766 -14.7750 -14.7750 -13.7474 -13.7474 -13.7362 -13.7362 -13.7340 -13.7340 -0.6031 -0.6031 -0.3217 -0.3217 -0.1883 -0.1883 0.0275 0.0275 0.0381 0.0381 0.2674 0.2674 2.2842 2.2842 4.8409 4.8409 5.3297 5.3297 8.1354 8.1354 9.1254 9.1254 11.4595 11.4595 12.0932 12.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8741 PWs) bands (ev): -39.3088 -39.3088 -39.3070 -39.3070 -14.7759 -14.7759 -14.7753 -14.7753 -13.7470 -13.7470 -13.7360 -13.7360 -13.7340 -13.7340 -0.6757 -0.6757 -0.3156 -0.3156 -0.1615 -0.1615 0.0327 0.0327 0.0517 0.0517 0.4672 0.4672 2.8961 2.8961 4.1552 4.1552 4.6010 4.6010 6.8068 6.8068 10.6129 10.6129 10.9141 10.9141 13.5330 13.5333 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 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8762 PWs) bands (ev): -39.3089 -39.3089 -39.3069 -39.3069 -14.7758 -14.7758 -14.7753 -14.7753 -13.7469 -13.7469 -13.7361 -13.7361 -13.7337 -13.7337 -0.7001 -0.7001 -0.3131 -0.3131 -0.1517 -0.1517 0.0338 0.0338 0.0593 0.0593 0.5772 0.5772 3.2039 3.2039 3.6465 3.6465 4.9906 4.9906 5.7876 5.7876 10.2909 10.2909 12.6566 12.6566 12.9684 12.9684 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 k = 0.2857-0.6598 0.0583 ( 8741 PWs) bands (ev): -39.3083 -39.3083 -39.3075 -39.3075 -14.7763 -14.7763 -14.7750 -14.7750 -13.7471 -13.7471 -13.7360 -13.7360 -13.7340 -13.7340 -0.6075 -0.6075 -0.3188 -0.3188 -0.1626 -0.1626 0.0288 0.0288 0.0457 0.0457 0.4168 0.4168 2.2920 2.2920 4.3296 4.3296 5.5278 5.5278 6.8957 6.8957 11.0502 11.0502 11.2206 11.2206 11.4912 11.4912 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 0.2929 0.2929 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8740 PWs) bands (ev): -39.3085 -39.3085 -39.3073 -39.3073 -14.7766 -14.7766 -14.7750 -14.7750 -13.7474 -13.7474 -13.7362 -13.7362 -13.7340 -13.7340 -0.6031 -0.6031 -0.3217 -0.3217 -0.1883 -0.1883 0.0275 0.0275 0.0381 0.0381 0.2674 0.2674 2.2842 2.2842 4.8409 4.8409 5.3297 5.3297 8.1354 8.1354 9.1254 9.1254 11.4595 11.4595 12.0933 12.0933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8772 PWs) bands (ev): -39.3086 -39.3086 -39.3072 -39.3072 -14.7767 -14.7767 -14.7750 -14.7750 -13.7475 -13.7475 -13.7362 -13.7362 -13.7341 -13.7341 -0.5992 -0.5992 -0.3247 -0.3247 -0.2047 -0.2047 0.0205 0.0205 0.0362 0.0362 0.2081 0.2081 2.3681 2.3681 4.4422 4.4422 6.1770 6.1770 7.7161 7.7161 10.1398 10.1398 10.3538 10.3538 11.8982 11.8982 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8745 PWs) bands (ev): -39.3080 -39.3080 -39.3078 -39.3078 -14.7759 -14.7759 -14.7752 -14.7752 -13.7468 -13.7468 -13.7357 -13.7357 -13.7342 -13.7342 -0.6079 -0.6079 -0.3187 -0.3187 -0.1503 -0.1503 0.0315 0.0315 0.0442 0.0442 0.5438 0.5438 2.4849 2.4849 4.0159 4.0159 4.6509 4.6509 7.8953 7.8953 9.7055 9.7055 11.6495 11.6495 12.3293 12.3293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8837 ev ! total energy = -341.05090745 Ry Harris-Foulkes estimate = -341.05090746 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -160.01129071 Ry hartree contribution = 102.66584922 Ry xc contribution = -102.48399113 Ry ewald contribution = -181.22133135 Ry smearing contrib. (-TS) = -0.00014349 Ry convergence has been achieved in 7 iterations Writing output data file Li2ZnSn.save init_run : 2.54s CPU 2.76s WALL ( 1 calls) electrons : 47.61s CPU 48.33s WALL ( 1 calls) Called by init_run: wfcinit : 2.29s CPU 2.32s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 40.16s CPU 40.73s WALL ( 8 calls) sum_band : 6.97s CPU 7.07s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.46s CPU 0.49s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 748 calls) cegterg : 38.09s CPU 38.55s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.79s WALL ( 352 calls) addusdens : 0.40s CPU 0.42s WALL ( 8 calls) Called by *egterg: h_psi : 30.33s CPU 30.61s WALL ( 1429 calls) s_psi : 1.17s CPU 1.10s WALL ( 1429 calls) g_psi : 0.07s CPU 0.07s WALL ( 1033 calls) cdiaghg : 5.10s CPU 5.15s WALL ( 1341 calls) cegterg:over : 0.90s CPU 1.01s WALL ( 1033 calls) cegterg:upda : 1.08s CPU 1.06s WALL ( 1033 calls) cegterg:last : 0.33s CPU 0.32s WALL ( 352 calls) cdiaghg:chol : 0.29s CPU 0.32s WALL ( 1341 calls) cdiaghg:inve : 0.15s CPU 0.15s WALL ( 1341 calls) cdiaghg:para : 0.33s CPU 0.31s WALL ( 2682 calls) Called by h_psi: h_psi:vloc : 28.02s CPU 28.40s WALL ( 1429 calls) h_psi:vnl : 2.20s CPU 2.09s WALL ( 1429 calls) add_vuspsi : 1.00s CPU 0.97s WALL ( 1429 calls) General routines calbec : 1.50s CPU 1.42s WALL ( 1781 calls) fft : 0.06s CPU 0.06s WALL ( 154 calls) fftw : 31.34s CPU 31.87s WALL ( 182736 calls) Parallel routines fft_scatter : 10.16s CPU 10.28s WALL ( 182890 calls) PWSCF : 54.64s CPU 57.40s WALL This run was terminated on: 20:16:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=