Program PWSCF v.5.4.0 starts on 10Feb2017 at 21:13:35 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 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 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 49 49 14 1381 1381 211 Max 50 50 15 1386 1386 213 Sum 1789 1789 511 49805 49805 7631 bravais-lattice index = 14 lattice parameter (alat) = 7.9359 a.u. unit-cell volume = 353.4081 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 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)= 7.935918 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 As 5.00 74.92160 As( 1.00) Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 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: 49805 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 358, 28) NL pseudopotentials 0.17 Mb ( 179, 62) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1385) G-vector shells 0.00 Mb ( 379) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.61 Mb ( 358, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 19.99175, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 4.1 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.6 total cpu time spent up to now is 14.3 secs total energy = -183.75027902 Ry Harris-Foulkes estimate = -183.76697407 Ry estimated scf accuracy < 0.03910261 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 2.1 total cpu time spent up to now is 19.0 secs total energy = -183.75731675 Ry Harris-Foulkes estimate = -183.75990151 Ry estimated scf accuracy < 0.00497058 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 2.2 total cpu time spent up to now is 23.9 secs total energy = -183.75844542 Ry Harris-Foulkes estimate = -183.75846917 Ry estimated scf accuracy < 0.00034048 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-06, avg # of iterations = 2.9 total cpu time spent up to now is 29.6 secs total energy = -183.75847500 Ry Harris-Foulkes estimate = -183.75851719 Ry estimated scf accuracy < 0.00008950 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-07, avg # of iterations = 2.0 total cpu time spent up to now is 35.7 secs total energy = -183.75849400 Ry Harris-Foulkes estimate = -183.75849364 Ry estimated scf accuracy < 0.00000083 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 41.3 secs total energy = -183.75849452 Ry Harris-Foulkes estimate = -183.75849445 Ry estimated scf accuracy < 0.00000007 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-10, avg # of iterations = 2.0 total cpu time spent up to now is 46.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6231 PWs) bands (ev): -39.8001 -39.8001 -5.4119 -5.4119 -0.9810 -0.9810 -0.9810 -0.9810 -0.7080 -0.7080 -0.5572 -0.5572 -0.5572 -0.5572 6.1939 6.1939 6.4813 6.4813 6.4813 6.4813 6.9990 6.9990 9.4822 9.4822 9.5814 9.5814 9.5814 9.5814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 6228 PWs) bands (ev): -39.8000 -39.8000 -5.2697 -5.2697 -0.9873 -0.9670 -0.9670 -0.9668 -0.6964 -0.6964 -0.5646 -0.5646 -0.5626 -0.5386 4.5138 4.5138 6.0134 6.0134 6.1871 6.1955 7.8583 7.8583 9.9402 9.9402 10.0168 10.0183 10.4808 10.4808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 6240 PWs) bands (ev): -39.7997 -39.7997 -4.9079 -4.9079 -0.9847 -0.9594 -0.9075 -0.9075 -0.6666 -0.6666 -0.5598 -0.5598 -0.5460 -0.5161 2.4821 2.4821 5.5563 5.5563 5.7201 5.7296 7.9097 7.9097 10.3404 10.3404 10.4047 10.4071 12.1790 12.1790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 6231 PWs) bands (ev): -39.7996 -39.7996 -4.5591 -4.5591 -0.9772 -0.9662 -0.8032 -0.8032 -0.6598 -0.6598 -0.5174 -0.5043 -0.4250 -0.4250 1.0428 1.0428 5.2792 5.2792 5.4420 5.4462 7.8190 7.8190 10.1983 10.1983 10.2419 10.2421 13.1093 13.1093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6228 PWs) bands (ev): -39.8000 -39.8000 -5.2697 -5.2697 -0.9873 -0.9670 -0.9670 -0.9668 -0.6964 -0.6964 -0.5646 -0.5646 -0.5626 -0.5386 4.5138 4.5138 6.0134 6.0134 6.1871 6.1955 7.8583 7.8583 9.9402 9.9402 10.0168 10.0183 10.4808 10.4808 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 6214 PWs) bands (ev): -39.7999 -39.7999 -5.2218 -5.2218 -0.9813 -0.9813 -0.9571 -0.9571 -0.6927 -0.6927 -0.5711 -0.5711 -0.5433 -0.5433 4.6148 4.6148 5.5214 5.5214 5.6523 5.6523 8.4857 8.4857 9.4940 9.4940 10.6321 10.6321 10.6576 10.6576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 6229 PWs) bands (ev): -39.7997 -39.7997 -4.9301 -4.9300 -0.9803 -0.9519 -0.9427 -0.9085 -0.6687 -0.6646 -0.5829 -0.5567 -0.5425 -0.5149 3.0315 3.0483 5.0147 5.0486 5.1678 5.1738 8.6806 8.7233 9.7724 9.7852 11.1515 11.1591 11.3269 11.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 6243 PWs) bands (ev): -39.7996 -39.7996 -4.5627 -4.5624 -0.9717 -0.9468 -0.8705 -0.8012 -0.6468 -0.6464 -0.5432 -0.5256 -0.4685 -0.4461 1.4898 1.5093 4.5640 4.6026 4.8825 4.8911 8.5366 8.5604 10.2171 10.2371 11.1884 11.1902 12.0813 12.1057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6236 PWs) bands (ev): -39.7995 -39.7995 -4.4328 -4.4322 -0.9599 -0.9591 -0.8271 -0.7583 -0.6464 -0.6459 -0.5169 -0.5107 -0.3815 -0.3225 0.9373 0.9607 4.2269 4.2629 5.0532 5.0547 8.4736 8.4967 10.3720 10.3829 10.8913 10.8930 13.5922 13.5936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6259 PWs) bands (ev): -39.7996 -39.7996 -4.6809 -4.6806 -0.9708 -0.9505 -0.8939 -0.8420 -0.6522 -0.6425 -0.5529 -0.5387 -0.5265 -0.4764 1.9301 1.9570 4.2532 4.2976 5.5225 5.5283 8.5440 8.5765 10.6749 10.6779 10.7895 10.7908 12.2318 12.2322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6213 PWs) bands (ev): -39.7998 -39.7998 -5.0520 -5.0519 -0.9815 -0.9555 -0.9549 -0.9314 -0.6810 -0.6715 -0.5765 -0.5662 -0.5549 -0.5202 3.4479 3.4773 4.8648 4.9191 6.0461 6.0514 8.4136 8.4577 10.2740 10.2767 10.6467 10.6986 11.0378 11.0713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6240 PWs) bands (ev): -39.7997 -39.7997 -4.9079 -4.9079 -0.9847 -0.9594 -0.9075 -0.9075 -0.6666 -0.6666 -0.5598 -0.5598 -0.5460 -0.5161 2.4821 2.4821 5.5563 5.5563 5.7201 5.7296 7.9097 7.9097 10.3404 10.3404 10.4047 10.4071 12.1790 12.1790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 6229 PWs) bands (ev): -39.7997 -39.7997 -4.9301 -4.9300 -0.9803 -0.9519 -0.9427 -0.9085 -0.6687 -0.6646 -0.5829 -0.5567 -0.5425 -0.5149 3.0315 3.0483 5.0147 5.0486 5.1678 5.1738 8.6806 8.7233 9.7724 9.7852 11.1515 11.1591 11.3269 11.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 6250 PWs) bands (ev): -39.7996 -39.7996 -4.7334 -4.7334 -0.9675 -0.9675 -0.8944 -0.8944 -0.6534 -0.6534 -0.5643 -0.5643 -0.5089 -0.5089 2.8042 2.8042 4.4153 4.4153 4.5178 4.5178 8.5447 8.5447 8.7514 8.7514 12.6100 12.6100 12.6880 12.6880 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6237 PWs) bands (ev): -39.7995 -39.7995 -4.4333 -4.4328 -0.9642 -0.9259 -0.8874 -0.7977 -0.6389 -0.6179 -0.5681 -0.5140 -0.4524 -0.4387 1.8058 1.8369 3.7793 3.8222 4.1969 4.2034 8.3283 8.3424 9.2409 9.2810 12.7150 12.7220 13.1051 13.1084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6249 PWs) bands (ev): -39.7994 -39.7994 -4.2643 -4.2633 -0.9520 -0.9104 -0.8655 -0.7404 -0.6357 -0.6038 -0.5301 -0.5037 -0.3440 -0.2656 1.1459 1.2043 3.1134 3.1726 4.3570 4.3588 8.3708 8.3762 10.8462 10.9247 12.7173 12.7616 12.8117 12.8139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6235 PWs) bands (ev): -39.7995 -39.7995 -4.3880 -4.3871 -0.9434 -0.9376 -0.8690 -0.7693 -0.6314 -0.6198 -0.5218 -0.5153 -0.4443 -0.3519 1.4214 1.4860 3.1160 3.1855 4.8883 4.8939 8.6177 8.6263 11.5156 11.6128 12.2958 12.3006 12.4914 12.5464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 6259 PWs) bands (ev): -39.7996 -39.7996 -4.6809 -4.6806 -0.9708 -0.9505 -0.8939 -0.8420 -0.6522 -0.6425 -0.5529 -0.5387 -0.5265 -0.4764 1.9301 1.9570 4.2532 4.2976 5.5225 5.5283 8.5440 8.5765 10.6749 10.6779 10.7895 10.7908 12.2318 12.2322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6231 PWs) bands (ev): -39.7996 -39.7996 -4.5591 -4.5591 -0.9772 -0.9662 -0.8032 -0.8032 -0.6598 -0.6598 -0.5174 -0.5043 -0.4250 -0.4250 1.0428 1.0428 5.2792 5.2792 5.4420 5.4462 7.8190 7.8190 10.1983 10.1983 10.2419 10.2421 13.1093 13.1093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6243 PWs) bands (ev): -39.7996 -39.7996 -4.5627 -4.5624 -0.9717 -0.9468 -0.8705 -0.8012 -0.6468 -0.6464 -0.5432 -0.5256 -0.4685 -0.4461 1.4898 1.5093 4.5640 4.6026 4.8825 4.8911 8.5366 8.5604 10.2171 10.2371 11.1884 11.1902 12.0813 12.1057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6237 PWs) bands (ev): -39.7995 -39.7995 -4.4333 -4.4328 -0.9642 -0.9259 -0.8874 -0.7977 -0.6389 -0.6179 -0.5681 -0.5140 -0.4524 -0.4387 1.8058 1.8369 3.7793 3.8222 4.1969 4.2034 8.3283 8.3424 9.2409 9.2810 12.7150 12.7220 13.1051 13.1084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6222 PWs) bands (ev): -39.7994 -39.7994 -4.2549 -4.2549 -0.9534 -0.9534 -0.7965 -0.7965 -0.6262 -0.6262 -0.5125 -0.5125 -0.3903 -0.3903 1.4448 1.4448 3.7569 3.7569 3.8537 3.8537 7.6395 7.6395 8.5306 8.5306 14.8718 14.8718 14.9861 14.9861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6250 PWs) bands (ev): -39.7994 -39.7994 -4.1768 -4.1760 -0.9563 -0.9190 -0.8376 -0.7390 -0.6329 -0.5895 -0.5359 -0.4914 -0.3305 -0.2787 1.1841 1.2257 3.2456 3.2898 3.8696 3.8720 7.9340 7.9531 9.1089 9.1484 14.7108 14.7702 14.9773 15.0032 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6249 PWs) bands (ev): -39.7994 -39.7994 -4.2643 -4.2633 -0.9520 -0.9104 -0.8655 -0.7404 -0.6357 -0.6038 -0.5301 -0.5037 -0.3440 -0.2656 1.1459 1.2043 3.1134 3.1726 4.3570 4.3588 8.3708 8.3762 10.8462 10.9247 12.7173 12.7616 12.8117 12.8139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6236 PWs) bands (ev): -39.7995 -39.7995 -4.4328 -4.4322 -0.9599 -0.9591 -0.8271 -0.7583 -0.6464 -0.6459 -0.5169 -0.5107 -0.3815 -0.3225 0.9373 0.9607 4.2269 4.2629 5.0532 5.0547 8.4736 8.4967 10.3720 10.3829 10.8913 10.8930 13.5922 13.5936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6229 PWs) bands (ev): -39.7997 -39.7997 -4.9301 -4.9300 -0.9803 -0.9519 -0.9427 -0.9085 -0.6687 -0.6646 -0.5829 -0.5567 -0.5425 -0.5149 3.0315 3.0483 5.0147 5.0486 5.1678 5.1738 8.6806 8.7233 9.7724 9.7852 11.1515 11.1591 11.3269 11.3286 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6213 PWs) bands (ev): -39.7998 -39.7998 -5.0520 -5.0519 -0.9815 -0.9555 -0.9549 -0.9314 -0.6810 -0.6715 -0.5765 -0.5662 -0.5549 -0.5202 3.4479 3.4773 4.8648 4.9191 6.0461 6.0514 8.4136 8.4577 10.2740 10.2767 10.6467 10.6986 11.0378 11.0713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 6235 PWs) bands (ev): -39.7996 -39.7996 -4.6280 -4.6276 -0.9650 -0.9283 -0.9219 -0.8400 -0.6393 -0.6378 -0.5814 -0.5292 -0.5132 -0.4731 2.1824 2.2224 3.8712 3.9410 4.8490 4.8982 9.1302 9.1978 9.7099 9.7375 11.0557 11.1025 12.6159 12.6451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 6249 PWs) bands (ev): -39.7995 -39.7995 -4.3499 -4.3490 -0.9470 -0.9317 -0.8648 -0.7576 -0.6362 -0.6132 -0.5313 -0.5152 -0.3995 -0.3253 1.2632 1.3119 3.4148 3.4807 4.3998 4.4473 9.1424 9.1931 10.2642 10.2991 11.7193 11.7791 12.9534 12.9878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6243 PWs) bands (ev): -39.7996 -39.7996 -4.5627 -4.5624 -0.9717 -0.9468 -0.8705 -0.8012 -0.6468 -0.6464 -0.5432 -0.5256 -0.4685 -0.4461 1.4898 1.5093 4.5640 4.6026 4.8825 4.8911 8.5366 8.5604 10.2171 10.2371 11.1884 11.1902 12.0813 12.1057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6259 PWs) bands (ev): -39.7996 -39.7996 -4.6809 -4.6806 -0.9708 -0.9505 -0.8939 -0.8420 -0.6522 -0.6425 -0.5529 -0.5387 -0.5265 -0.4764 1.9301 1.9570 4.2532 4.2976 5.5225 5.5283 8.5440 8.5765 10.6749 10.6779 10.7895 10.7908 12.2318 12.2322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6235 PWs) bands (ev): -39.7996 -39.7996 -4.6280 -4.6276 -0.9650 -0.9283 -0.9219 -0.8400 -0.6393 -0.6378 -0.5814 -0.5292 -0.5132 -0.4731 2.1824 2.2224 3.8712 3.9410 4.8490 4.8982 9.1302 9.1978 9.7099 9.7375 11.0557 11.1025 12.6159 12.6451 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 6237 PWs) bands (ev): -39.7995 -39.7995 -4.4333 -4.4328 -0.9642 -0.9259 -0.8874 -0.7977 -0.6389 -0.6179 -0.5681 -0.5140 -0.4524 -0.4387 1.8058 1.8369 3.7793 3.8222 4.1969 4.2034 8.3283 8.3424 9.2409 9.2810 12.7150 12.7220 13.1051 13.1084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6253 PWs) bands (ev): -39.7994 -39.7994 -4.2338 -4.2329 -0.9489 -0.9059 -0.8718 -0.7480 -0.6296 -0.5798 -0.5564 -0.4995 -0.3641 -0.3023 1.3303 1.3801 3.3128 3.3976 3.6614 3.7441 8.8625 8.8843 9.3172 9.3731 12.4888 12.5235 14.5657 14.6269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6239 PWs) bands (ev): -39.7994 -39.7994 -4.1963 -4.1949 -0.9326 -0.9036 -0.8733 -0.7371 -0.6329 -0.5783 -0.5298 -0.5066 -0.3069 -0.2209 1.1785 1.2503 2.9196 2.9906 3.7771 3.8280 9.2379 9.2740 10.7797 10.8596 11.6840 11.7177 13.0410 13.0582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6249 PWs) bands (ev): -39.7995 -39.7995 -4.3499 -4.3490 -0.9470 -0.9317 -0.8648 -0.7576 -0.6362 -0.6132 -0.5313 -0.5152 -0.3995 -0.3253 1.2632 1.3119 3.4148 3.4807 4.3998 4.4473 9.1424 9.1931 10.2642 10.2991 11.7193 11.7791 12.9534 12.9878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6236 PWs) bands (ev): -39.7995 -39.7995 -4.4328 -4.4322 -0.9599 -0.9591 -0.8271 -0.7583 -0.6464 -0.6459 -0.5169 -0.5107 -0.3815 -0.3225 0.9373 0.9607 4.2269 4.2629 5.0532 5.0547 8.4736 8.4967 10.3720 10.3829 10.8913 10.8930 13.5922 13.5936 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6249 PWs) bands (ev): -39.7995 -39.7995 -4.3499 -4.3490 -0.9470 -0.9317 -0.8648 -0.7576 -0.6362 -0.6132 -0.5313 -0.5152 -0.3995 -0.3253 1.2632 1.3119 3.4148 3.4807 4.3998 4.4473 9.1424 9.1931 10.2642 10.2991 11.7193 11.7791 12.9534 12.9878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6253 PWs) bands (ev): -39.7994 -39.7994 -4.2338 -4.2329 -0.9489 -0.9059 -0.8718 -0.7480 -0.6296 -0.5798 -0.5564 -0.4995 -0.3641 -0.3023 1.3303 1.3801 3.3128 3.3976 3.6614 3.7441 8.8625 8.8843 9.3172 9.3731 12.4888 12.5235 14.5657 14.6269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6250 PWs) bands (ev): -39.7994 -39.7994 -4.1768 -4.1760 -0.9563 -0.9190 -0.8376 -0.7390 -0.6329 -0.5895 -0.5359 -0.4914 -0.3305 -0.2787 1.1841 1.2257 3.2456 3.2898 3.8696 3.8720 7.9340 7.9531 9.1089 9.1484 14.7108 14.7702 14.9774 15.0031 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6249 PWs) bands (ev): -39.7994 -39.7994 -4.2643 -4.2633 -0.9520 -0.9104 -0.8655 -0.7404 -0.6357 -0.6038 -0.5301 -0.5037 -0.3440 -0.2656 1.1459 1.2043 3.1134 3.1726 4.3570 4.3588 8.3708 8.3762 10.8462 10.9247 12.7173 12.7616 12.8117 12.8139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6249 PWs) bands (ev): -39.7995 -39.7995 -4.3499 -4.3490 -0.9470 -0.9317 -0.8648 -0.7576 -0.6362 -0.6132 -0.5313 -0.5152 -0.3995 -0.3253 1.2632 1.3119 3.4148 3.4807 4.3998 4.4473 9.1424 9.1931 10.2642 10.2991 11.7193 11.7791 12.9534 12.9878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6235 PWs) bands (ev): -39.7995 -39.7995 -4.3880 -4.3871 -0.9434 -0.9376 -0.8690 -0.7693 -0.6314 -0.6198 -0.5218 -0.5153 -0.4443 -0.3519 1.4214 1.4860 3.1160 3.1855 4.8883 4.8939 8.6177 8.6263 11.5156 11.6128 12.2958 12.3006 12.4914 12.5464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 6239 PWs) bands (ev): -39.7994 -39.7994 -4.1963 -4.1949 -0.9326 -0.9036 -0.8733 -0.7371 -0.6329 -0.5783 -0.5298 -0.5066 -0.3069 -0.2209 1.1785 1.2503 2.9196 2.9906 3.7771 3.8280 9.2379 9.2740 10.7797 10.8596 11.6840 11.7177 13.0410 13.0582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7535 ev ! total energy = -183.75849454 Ry Harris-Foulkes estimate = -183.75849455 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -95.36558610 Ry hartree contribution = 64.44030623 Ry xc contribution = -62.40738033 Ry ewald contribution = -90.42583434 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file LiZnAs.save init_run : 4.48s CPU 2.34s WALL ( 1 calls) electrons : 80.93s CPU 42.07s WALL ( 1 calls) Called by init_run: wfcinit : 3.76s CPU 1.94s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 68.04s CPU 35.29s WALL ( 8 calls) sum_band : 12.00s CPU 6.27s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.08s CPU 0.04s WALL ( 8 calls) newd : 0.79s CPU 0.45s WALL ( 8 calls) mix_rho : 0.04s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.21s WALL ( 748 calls) cegterg : 65.94s CPU 34.22s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.34s CPU 0.69s WALL ( 352 calls) addusdens : 0.41s CPU 0.26s WALL ( 8 calls) Called by *egterg: h_psi : 55.01s CPU 28.57s WALL ( 1284 calls) s_psi : 0.87s CPU 0.49s WALL ( 1284 calls) g_psi : 0.08s CPU 0.03s WALL ( 888 calls) cdiaghg : 9.34s CPU 4.81s WALL ( 1196 calls) cegterg:over : 1.07s CPU 0.61s WALL ( 888 calls) cegterg:upda : 1.51s CPU 0.64s WALL ( 888 calls) cegterg:last : 0.44s CPU 0.25s WALL ( 352 calls) cdiaghg:chol : 0.64s CPU 0.30s WALL ( 1196 calls) cdiaghg:inve : 0.12s CPU 0.05s WALL ( 1196 calls) cdiaghg:para : 0.66s CPU 0.33s WALL ( 2392 calls) Called by h_psi: h_psi:vloc : 52.54s CPU 27.33s WALL ( 1284 calls) h_psi:vnl : 2.42s CPU 1.20s WALL ( 1284 calls) add_vuspsi : 1.39s CPU 0.62s WALL ( 1284 calls) General routines calbec : 1.31s CPU 0.73s WALL ( 1636 calls) fft : 0.20s CPU 0.11s WALL ( 154 calls) fftw : 59.54s CPU 30.96s WALL ( 124020 calls) Parallel routines fft_scatter : 23.95s CPU 12.39s WALL ( 124174 calls) PWSCF : 1m28.88s CPU 0m49.32s WALL This run was terminated on: 21:14:24 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=