Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:33:59 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 60 41 12 1833 1067 165 Max 61 42 13 1836 1084 168 Sum 2161 1507 433 66027 38781 5985 bravais-lattice index = 14 lattice parameter (alat) = 8.2736 a.u. unit-cell volume = 400.4665 (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 = 80.0000 Ry charge density cutoff = 457.0000 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)= 8.273585 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Bi 15.00 208.98040 Bi( 1.00) Co 17.00 58.93320 Co( 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: 66027 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 38781 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 276, 44) NL pseudopotentials 0.18 Mb ( 138, 84) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1835) G-vector shells 0.00 Mb ( 482) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 276, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.11 Mb ( 84, 2, 44) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 35.99669, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 9.7 secs total energy = -445.50675444 Ry Harris-Foulkes estimate = -445.86583446 Ry estimated scf accuracy < 0.48030315 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 4.8 total cpu time spent up to now is 17.4 secs total energy = -444.18143611 Ry Harris-Foulkes estimate = -446.68863112 Ry estimated scf accuracy < 18.81911387 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 4.5 total cpu time spent up to now is 25.8 secs total energy = -445.68881455 Ry Harris-Foulkes estimate = -445.76892758 Ry estimated scf accuracy < 0.64692535 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 1.0 total cpu time spent up to now is 30.2 secs total energy = -445.70406967 Ry Harris-Foulkes estimate = -445.71407992 Ry estimated scf accuracy < 0.09158340 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 1.5 total cpu time spent up to now is 34.8 secs total energy = -445.70553931 Ry Harris-Foulkes estimate = -445.70813618 Ry estimated scf accuracy < 0.01522193 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 4.2 total cpu time spent up to now is 41.4 secs total energy = -445.70822752 Ry Harris-Foulkes estimate = -445.70860799 Ry estimated scf accuracy < 0.00200265 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 2.0 total cpu time spent up to now is 46.3 secs total energy = -445.70843202 Ry Harris-Foulkes estimate = -445.70845105 Ry estimated scf accuracy < 0.00004880 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 4.4 total cpu time spent up to now is 54.1 secs total energy = -445.70843778 Ry Harris-Foulkes estimate = -445.70846328 Ry estimated scf accuracy < 0.00010875 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 2.5 total cpu time spent up to now is 59.6 secs total energy = -445.70845108 Ry Harris-Foulkes estimate = -445.70845280 Ry estimated scf accuracy < 0.00001134 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-08, avg # of iterations = 1.2 total cpu time spent up to now is 64.1 secs total energy = -445.70845175 Ry Harris-Foulkes estimate = -445.70845182 Ry estimated scf accuracy < 0.00000045 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-09, avg # of iterations = 3.7 total cpu time spent up to now is 70.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4909 PWs) bands (ev): -78.2131 -78.2131 -43.9132 -43.9132 -42.1817 -42.1817 -42.1817 -42.1817 -10.9392 -10.9392 -10.9392 -10.9392 -7.9868 -7.9868 -7.9868 -7.9868 -7.9693 -7.9693 0.8787 0.8787 10.0100 10.0100 10.9017 10.9017 10.9017 10.9017 11.3453 11.3453 11.3453 11.3453 12.6598 12.6598 12.8037 12.8037 12.8037 12.8037 14.5593 14.5593 14.9275 14.9275 15.1412 15.1412 15.1412 15.1412 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 ( 4834 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9127 -42.1813 -42.1813 -42.1813 -42.1813 -10.9382 -10.9375 -10.9372 -10.9372 -7.9850 -7.9850 -7.9829 -7.9817 -7.9671 -7.9671 1.0627 1.0627 9.6060 9.6060 10.5253 10.5253 10.5958 10.6432 11.5420 11.5453 11.5453 11.6238 12.0428 12.0428 12.5917 12.5917 12.7008 12.7139 14.4806 14.4806 14.7045 14.7045 14.8060 14.8647 15.9032 15.9032 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 ( 4837 PWs) bands (ev): -78.2113 -78.2113 -43.9126 -43.9126 -42.1814 -42.1814 -42.1812 -42.1812 -10.9352 -10.9342 -10.9326 -10.9326 -7.9811 -7.9811 -7.9729 -7.9714 -7.9621 -7.9621 1.5375 1.5375 8.5016 8.5016 9.8298 9.8298 10.2364 10.2665 11.6025 11.6025 11.6568 11.6853 11.6853 11.7278 12.5621 12.5621 12.6751 12.7009 14.6696 14.6696 14.7980 14.7980 14.8138 14.8551 17.1052 17.1052 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 ( 4850 PWs) bands (ev): -78.2115 -78.2115 -43.9126 -43.9126 -42.1815 -42.1815 -42.1811 -42.1811 -10.9324 -10.9320 -10.9288 -10.9288 -7.9780 -7.9780 -7.9643 -7.9637 -7.9579 -7.9579 2.0153 2.0153 7.4773 7.4773 9.4764 9.4764 10.0227 10.0324 11.5443 11.5443 11.5923 11.6152 11.6812 11.6812 12.7083 12.7083 12.8039 12.8129 15.0172 15.0172 15.1113 15.1214 15.1214 15.1265 15.9985 15.9985 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 0.1650-0.0583 ( 4834 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9127 -42.1813 -42.1813 -42.1813 -42.1813 -10.9382 -10.9375 -10.9372 -10.9372 -7.9850 -7.9850 -7.9829 -7.9817 -7.9671 -7.9671 1.0627 1.0627 9.6060 9.6060 10.5253 10.5253 10.5958 10.6432 11.5420 11.5453 11.5453 11.6238 12.0428 12.0428 12.5917 12.5917 12.7008 12.7139 14.4806 14.4806 14.7045 14.7045 14.8060 14.8647 15.9032 15.9032 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 ( 4845 PWs) bands (ev): -78.2116 -78.2116 -43.9127 -43.9127 -42.1814 -42.1814 -42.1813 -42.1813 -10.9386 -10.9386 -10.9357 -10.9357 -7.9855 -7.9855 -7.9810 -7.9810 -7.9662 -7.9662 1.1163 1.1163 9.3565 9.3565 10.5231 10.5231 10.9637 10.9637 11.4500 11.4500 11.5763 11.5763 12.1761 12.1761 12.3326 12.3326 12.5129 12.5129 14.1331 14.1331 15.0602 15.0602 15.1614 15.1614 15.5479 15.5479 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 ( 4836 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9126 -42.1814 -42.1813 -42.1812 -42.1812 -10.9367 -10.9364 -10.9325 -10.9322 -7.9830 -7.9824 -7.9758 -7.9741 -7.9618 -7.9616 1.4724 1.4733 8.6203 8.6611 10.0626 10.0896 10.6200 10.6445 11.5129 11.5488 11.6072 11.6414 11.8490 11.8763 12.2575 12.3214 12.4201 12.4416 14.2454 14.3410 14.9116 14.9321 15.1580 15.1771 16.3592 16.3805 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 ( 4835 PWs) bands (ev): -78.2111 -78.2111 -43.9126 -43.9124 -42.1815 -42.1813 -42.1811 -42.1811 -10.9333 -10.9332 -10.9299 -10.9295 -7.9788 -7.9787 -7.9689 -7.9675 -7.9578 -7.9571 1.9321 1.9347 7.8154 7.8889 9.4554 9.5596 10.1703 10.1910 11.5452 11.5461 11.6131 11.6335 11.7586 11.7896 12.4053 12.4708 12.5989 12.6283 14.4388 14.5713 15.0873 15.0984 15.4345 15.4778 16.2729 16.2895 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 ( 4831 PWs) bands (ev): -78.2110 -78.2110 -43.9126 -43.9123 -42.1815 -42.1813 -42.1810 -42.1810 -10.9320 -10.9319 -10.9289 -10.9289 -7.9778 -7.9770 -7.9653 -7.9649 -7.9571 -7.9564 2.1070 2.1107 7.5136 7.5961 9.3119 9.4418 9.9652 9.9748 11.5868 11.5909 11.6564 11.6593 11.7060 11.7113 12.5016 12.5718 12.6414 12.6504 14.7841 14.9042 15.1307 15.1544 15.2257 15.2296 16.2989 16.3208 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 0.1650-0.4082 ( 4843 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9125 -42.1815 -42.1813 -42.1812 -42.1812 -10.9340 -10.9337 -10.9306 -10.9301 -7.9798 -7.9790 -7.9700 -7.9681 -7.9595 -7.9592 1.7991 1.8015 8.0540 8.1438 9.5470 9.6560 10.0990 10.1322 11.5197 11.5304 11.6827 11.7197 11.8002 11.8393 12.3429 12.4415 12.5396 12.5429 14.7756 14.8319 14.8892 14.9025 15.3684 15.3839 16.4505 16.4775 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 0.1650-0.2333 ( 4822 PWs) bands (ev): -78.2110 -78.2110 -43.9126 -43.9125 -42.1814 -42.1813 -42.1812 -42.1811 -10.9369 -10.9364 -10.9342 -10.9336 -7.9829 -7.9828 -7.9776 -7.9758 -7.9639 -7.9638 1.3364 1.3372 8.9598 9.0164 10.0010 10.0399 10.5983 10.6484 11.4839 11.4895 11.7351 11.8035 11.8063 11.8249 12.1767 12.3199 12.6122 12.6133 14.5696 14.5700 14.8263 14.8439 15.1107 15.1432 15.8775 16.0134 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 ( 4837 PWs) bands (ev): -78.2113 -78.2113 -43.9126 -43.9126 -42.1814 -42.1814 -42.1812 -42.1812 -10.9352 -10.9342 -10.9326 -10.9326 -7.9811 -7.9811 -7.9729 -7.9714 -7.9621 -7.9621 1.5375 1.5375 8.5016 8.5016 9.8298 9.8298 10.2364 10.2665 11.6025 11.6025 11.6568 11.6853 11.6853 11.7278 12.5621 12.5621 12.6751 12.7009 14.6696 14.6696 14.7980 14.7980 14.8138 14.8551 17.1052 17.1052 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 ( 4836 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9126 -42.1814 -42.1813 -42.1812 -42.1812 -10.9367 -10.9364 -10.9325 -10.9322 -7.9830 -7.9824 -7.9758 -7.9741 -7.9618 -7.9616 1.4724 1.4733 8.6203 8.6611 10.0626 10.0896 10.6200 10.6445 11.5129 11.5488 11.6072 11.6414 11.8490 11.8763 12.2575 12.3214 12.4201 12.4416 14.2454 14.3410 14.9116 14.9321 15.1580 15.1771 16.3592 16.3805 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 ( 4837 PWs) bands (ev): -78.2112 -78.2112 -43.9126 -43.9126 -42.1814 -42.1814 -42.1812 -42.1812 -10.9372 -10.9372 -10.9309 -10.9309 -7.9840 -7.9840 -7.9748 -7.9748 -7.9579 -7.9579 1.6424 1.6424 8.3288 8.3288 10.4068 10.4068 11.0913 11.0913 11.1596 11.1596 11.7211 11.7211 11.9501 11.9501 11.9912 11.9912 12.1533 12.1533 13.8983 13.8983 14.8390 14.8390 15.4948 15.4948 16.0776 16.0776 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 ( 4843 PWs) bands (ev): -78.2113 -78.2113 -43.9126 -43.9125 -42.1816 -42.1814 -42.1811 -42.1811 -10.9354 -10.9351 -10.9303 -10.9296 -7.9816 -7.9812 -7.9747 -7.9730 -7.9546 -7.9539 1.9350 1.9373 8.0855 8.1526 9.8181 9.8874 10.6284 10.6386 11.4093 11.4728 11.7243 11.7353 11.8125 11.8198 11.9866 12.0062 12.2955 12.3172 13.9802 14.0861 14.9216 14.9319 15.6309 15.6593 16.0620 16.0639 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 0.3299-0.6415 ( 4837 PWs) bands (ev): -78.2111 -78.2111 -43.9126 -43.9123 -42.1816 -42.1813 -42.1810 -42.1810 -10.9328 -10.9321 -10.9306 -10.9296 -7.9786 -7.9770 -7.9713 -7.9712 -7.9547 -7.9533 2.1381 2.1429 7.9924 8.1929 9.0496 9.3032 10.1799 10.1900 11.5719 11.5733 11.7486 11.7708 11.8485 11.8594 12.0557 12.1368 12.3486 12.3576 14.2127 14.3574 15.2913 15.3081 15.3478 15.3842 16.0577 16.0943 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 0.3299-0.4666 ( 4850 PWs) bands (ev): -78.2114 -78.2114 -43.9127 -43.9124 -42.1817 -42.1813 -42.1811 -42.1811 -10.9326 -10.9325 -10.9298 -10.9294 -7.9789 -7.9767 -7.9688 -7.9671 -7.9572 -7.9561 2.0755 2.0805 7.9086 8.1034 9.1057 9.3843 9.9171 9.9426 11.5894 11.6148 11.7026 11.7565 11.9380 11.9847 12.1825 12.2982 12.2991 12.3285 14.7305 14.8933 15.1035 15.1087 15.3762 15.3892 15.8922 15.9020 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 0.3299-0.2916 ( 4843 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9125 -42.1815 -42.1813 -42.1812 -42.1812 -10.9340 -10.9337 -10.9306 -10.9301 -7.9798 -7.9790 -7.9700 -7.9681 -7.9595 -7.9592 1.7991 1.8015 8.0540 8.1438 9.5470 9.6560 10.0990 10.1322 11.5197 11.5304 11.6827 11.7197 11.8002 11.8393 12.3429 12.4415 12.5396 12.5429 14.7756 14.8319 14.8892 14.9025 15.3684 15.3839 16.4505 16.4775 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 ( 4850 PWs) bands (ev): -78.2115 -78.2115 -43.9126 -43.9126 -42.1815 -42.1815 -42.1811 -42.1811 -10.9324 -10.9320 -10.9288 -10.9288 -7.9780 -7.9780 -7.9643 -7.9637 -7.9579 -7.9579 2.0153 2.0153 7.4773 7.4773 9.4764 9.4764 10.0227 10.0324 11.5443 11.5443 11.5923 11.6152 11.6812 11.6812 12.7083 12.7083 12.8039 12.8129 15.0172 15.0172 15.1113 15.1214 15.1214 15.1265 15.9985 15.9985 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 0.4949-0.0000 ( 4835 PWs) bands (ev): -78.2111 -78.2111 -43.9126 -43.9124 -42.1815 -42.1813 -42.1811 -42.1811 -10.9333 -10.9332 -10.9299 -10.9295 -7.9788 -7.9787 -7.9689 -7.9675 -7.9578 -7.9571 1.9321 1.9347 7.8154 7.8889 9.4554 9.5596 10.1703 10.1910 11.5452 11.5461 11.6131 11.6335 11.7586 11.7896 12.4053 12.4708 12.5989 12.6283 14.4388 14.5713 15.0873 15.0984 15.4345 15.4778 16.2729 16.2895 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 ( 4843 PWs) bands (ev): -78.2113 -78.2113 -43.9126 -43.9125 -42.1816 -42.1814 -42.1811 -42.1811 -10.9354 -10.9351 -10.9303 -10.9296 -7.9816 -7.9812 -7.9747 -7.9730 -7.9546 -7.9539 1.9350 1.9373 8.0855 8.1526 9.8181 9.8874 10.6284 10.6386 11.4093 11.4728 11.7243 11.7353 11.8125 11.8198 11.9866 12.0062 12.2955 12.3172 13.9802 14.0861 14.9216 14.9319 15.6309 15.6593 16.0620 16.0639 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 0.3499 ( 4812 PWs) bands (ev): -78.2106 -78.2106 -43.9123 -43.9123 -42.1814 -42.1814 -42.1809 -42.1809 -10.9361 -10.9361 -10.9300 -10.9300 -7.9837 -7.9837 -7.9765 -7.9765 -7.9511 -7.9511 2.0139 2.0139 8.1591 8.1591 10.3902 10.3902 10.7484 10.7484 11.1814 11.1814 11.6308 11.6308 11.8966 11.8966 12.0090 12.0090 12.1901 12.1901 13.7991 13.7991 14.6118 14.6118 15.6803 15.6803 15.7904 15.7904 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 0.4949-0.6999 ( 4850 PWs) bands (ev): -78.2114 -78.2114 -43.9127 -43.9124 -42.1817 -42.1814 -42.1811 -42.1810 -10.9350 -10.9344 -10.9307 -10.9297 -7.9810 -7.9807 -7.9770 -7.9760 -7.9515 -7.9505 2.0990 2.1019 8.2059 8.3006 9.6678 9.7706 10.6069 10.6370 11.4046 11.4106 11.5509 11.6321 11.8746 11.8928 11.9632 12.0382 12.1900 12.2077 13.8583 13.9517 15.0113 15.0293 15.5145 15.5557 15.5960 15.5979 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 0.4949-0.5249 ( 4837 PWs) bands (ev): -78.2111 -78.2111 -43.9126 -43.9123 -42.1816 -42.1813 -42.1810 -42.1810 -10.9328 -10.9321 -10.9306 -10.9296 -7.9786 -7.9770 -7.9713 -7.9712 -7.9547 -7.9533 2.1381 2.1429 7.9924 8.1929 9.0496 9.3032 10.1799 10.1900 11.5719 11.5733 11.7486 11.7708 11.8485 11.8594 12.0557 12.1368 12.3486 12.3576 14.2127 14.3574 15.2913 15.3081 15.3478 15.3842 16.0577 16.0943 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 0.4949-0.3499 ( 4831 PWs) bands (ev): -78.2110 -78.2110 -43.9126 -43.9123 -42.1815 -42.1813 -42.1810 -42.1810 -10.9320 -10.9319 -10.9289 -10.9289 -7.9778 -7.9770 -7.9653 -7.9649 -7.9571 -7.9564 2.1070 2.1107 7.5136 7.5961 9.3119 9.4418 9.9652 9.9748 11.5868 11.5909 11.6564 11.6593 11.7060 11.7113 12.5016 12.5718 12.6414 12.6504 14.7841 14.9042 15.1307 15.1544 15.2257 15.2296 16.2989 16.3208 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 0.2474-0.1750 ( 4836 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9126 -42.1814 -42.1813 -42.1812 -42.1812 -10.9367 -10.9364 -10.9325 -10.9322 -7.9830 -7.9824 -7.9758 -7.9741 -7.9618 -7.9616 1.4724 1.4733 8.6203 8.6611 10.0626 10.0896 10.6200 10.6445 11.5129 11.5488 11.6072 11.6414 11.8490 11.8763 12.2575 12.3214 12.4201 12.4416 14.2454 14.3410 14.9116 14.9321 15.1580 15.1771 16.3592 16.3805 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 ( 4822 PWs) bands (ev): -78.2110 -78.2110 -43.9126 -43.9125 -42.1814 -42.1813 -42.1812 -42.1811 -10.9369 -10.9364 -10.9342 -10.9336 -7.9829 -7.9828 -7.9776 -7.9758 -7.9639 -7.9638 1.3364 1.3372 8.9598 9.0164 10.0010 10.0399 10.5983 10.6484 11.4839 11.4895 11.7351 11.8035 11.8063 11.8249 12.1767 12.3199 12.6122 12.6133 14.5696 14.5700 14.8263 14.8439 15.1107 15.1432 15.8775 16.0134 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 ( 4829 PWs) bands (ev): -78.2110 -78.2110 -43.9126 -43.9124 -42.1815 -42.1812 -42.1811 -42.1811 -10.9350 -10.9349 -10.9306 -10.9300 -7.9811 -7.9801 -7.9728 -7.9706 -7.9581 -7.9575 1.8018 1.8042 8.1551 8.2436 9.6939 9.8519 10.2027 10.4275 11.4995 11.5532 11.6857 11.7437 11.8708 11.8965 12.1463 12.1753 12.3170 12.3996 14.3400 14.5011 14.9453 14.9706 15.6007 15.6227 16.0531 16.1381 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 ( 4844 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9124 -42.1816 -42.1813 -42.1811 -42.1811 -10.9327 -10.9324 -10.9300 -10.9294 -7.9789 -7.9772 -7.9696 -7.9683 -7.9562 -7.9549 2.0965 2.1011 7.8873 8.0396 9.2024 9.4120 9.9832 10.0874 11.5760 11.6058 11.6807 11.7367 11.8197 11.8585 12.1606 12.2110 12.4203 12.5196 14.5589 14.7074 14.9412 15.0370 15.3975 15.4239 16.1247 16.1378 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 ( 4835 PWs) bands (ev): -78.2111 -78.2111 -43.9126 -43.9124 -42.1815 -42.1813 -42.1811 -42.1811 -10.9333 -10.9332 -10.9299 -10.9295 -7.9788 -7.9787 -7.9690 -7.9675 -7.9578 -7.9571 1.9321 1.9347 7.8154 7.8889 9.4554 9.5596 10.1703 10.1910 11.5452 11.5461 11.6131 11.6335 11.7586 11.7896 12.4053 12.4708 12.5989 12.6283 14.4388 14.5713 15.0873 15.0984 15.4345 15.4778 16.2729 16.2895 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 ( 4843 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9125 -42.1815 -42.1813 -42.1812 -42.1812 -10.9340 -10.9337 -10.9306 -10.9301 -7.9798 -7.9790 -7.9700 -7.9681 -7.9595 -7.9592 1.7991 1.8015 8.0540 8.1438 9.5470 9.6560 10.0990 10.1322 11.5197 11.5304 11.6828 11.7197 11.8002 11.8393 12.3429 12.4415 12.5396 12.5429 14.7756 14.8319 14.8892 14.9025 15.3684 15.3839 16.4505 16.4775 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 0.1166 ( 4829 PWs) bands (ev): -78.2110 -78.2110 -43.9126 -43.9124 -42.1815 -42.1812 -42.1811 -42.1811 -10.9350 -10.9349 -10.9306 -10.9300 -7.9811 -7.9801 -7.9728 -7.9706 -7.9581 -7.9575 1.8018 1.8042 8.1551 8.2436 9.6939 9.8519 10.2027 10.4275 11.4995 11.5532 11.6857 11.7437 11.8708 11.8965 12.1463 12.1753 12.3170 12.3996 14.3400 14.5011 14.9453 14.9706 15.6007 15.6227 16.0531 16.1381 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 ( 4843 PWs) bands (ev): -78.2113 -78.2113 -43.9126 -43.9125 -42.1816 -42.1814 -42.1811 -42.1811 -10.9354 -10.9351 -10.9303 -10.9296 -7.9816 -7.9812 -7.9747 -7.9730 -7.9546 -7.9539 1.9350 1.9373 8.0855 8.1526 9.8181 9.8874 10.6284 10.6386 11.4093 11.4728 11.7243 11.7353 11.8125 11.8198 11.9866 12.0062 12.2955 12.3172 13.9802 14.0861 14.9216 14.9319 15.6309 15.6593 16.0620 16.0639 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 0.4124-0.7582 ( 4857 PWs) bands (ev): -78.2116 -78.2116 -43.9127 -43.9125 -42.1817 -42.1814 -42.1811 -42.1811 -10.9343 -10.9336 -10.9307 -10.9296 -7.9805 -7.9793 -7.9748 -7.9734 -7.9533 -7.9520 2.0957 2.0994 8.1648 8.2824 9.5075 9.6490 10.1982 10.3470 11.5049 11.5583 11.6675 11.6965 11.7892 11.8445 11.9524 12.0462 12.2953 12.4075 14.0688 14.2196 14.9849 15.0006 15.3473 15.4292 15.6869 15.7122 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 0.4124-0.5832 ( 4833 PWs) bands (ev): -78.2110 -78.2109 -43.9126 -43.9122 -42.1816 -42.1811 -42.1810 -42.1810 -10.9326 -10.9317 -10.9311 -10.9301 -7.9797 -7.9771 -7.9717 -7.9709 -7.9548 -7.9529 2.1668 2.1719 8.1998 8.4738 8.9666 9.2860 9.9866 10.0318 11.5160 11.5541 11.7548 11.7808 11.8831 11.8961 11.9242 11.9710 12.3547 12.5218 14.4119 14.5275 14.9696 15.1032 15.3790 15.3949 15.6358 15.6647 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 ( 4844 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9124 -42.1816 -42.1813 -42.1811 -42.1811 -10.9327 -10.9324 -10.9300 -10.9294 -7.9789 -7.9772 -7.9696 -7.9683 -7.9562 -7.9549 2.0965 2.1011 7.8873 8.0396 9.2024 9.4120 9.9832 10.0874 11.5760 11.6058 11.6807 11.7367 11.8197 11.8585 12.1606 12.2110 12.4203 12.5196 14.5589 14.7074 14.9412 15.0370 15.3975 15.4239 16.1247 16.1378 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 ( 4831 PWs) bands (ev): -78.2110 -78.2110 -43.9126 -43.9123 -42.1815 -42.1813 -42.1810 -42.1810 -10.9320 -10.9319 -10.9289 -10.9289 -7.9778 -7.9770 -7.9653 -7.9649 -7.9571 -7.9564 2.1070 2.1107 7.5136 7.5961 9.3119 9.4418 9.9652 9.9748 11.5868 11.5909 11.6564 11.6593 11.7060 11.7113 12.5016 12.5718 12.6414 12.6504 14.7841 14.9042 15.1307 15.1544 15.2257 15.2296 16.2989 16.3208 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 0.4666 ( 4844 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9124 -42.1816 -42.1813 -42.1811 -42.1811 -10.9327 -10.9324 -10.9300 -10.9294 -7.9789 -7.9772 -7.9696 -7.9683 -7.9562 -7.9549 2.0965 2.1011 7.8873 8.0396 9.2024 9.4120 9.9832 10.0874 11.5760 11.6058 11.6807 11.7367 11.8197 11.8585 12.1606 12.2110 12.4203 12.5196 14.5589 14.7074 14.9412 15.0370 15.3975 15.4239 16.1247 16.1378 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 ( 4857 PWs) bands (ev): -78.2116 -78.2116 -43.9127 -43.9125 -42.1817 -42.1814 -42.1811 -42.1811 -10.9343 -10.9336 -10.9307 -10.9296 -7.9805 -7.9793 -7.9748 -7.9734 -7.9533 -7.9520 2.0957 2.0994 8.1648 8.2824 9.5075 9.6490 10.1982 10.3470 11.5049 11.5583 11.6675 11.6965 11.7892 11.8445 11.9524 12.0462 12.2953 12.4075 14.0688 14.2196 14.9849 15.0006 15.3473 15.4292 15.6869 15.7123 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 = 0.1429-0.5774-0.4082 ( 4850 PWs) bands (ev): -78.2114 -78.2114 -43.9127 -43.9124 -42.1817 -42.1814 -42.1811 -42.1810 -10.9350 -10.9344 -10.9307 -10.9297 -7.9810 -7.9807 -7.9770 -7.9760 -7.9515 -7.9505 2.0990 2.1019 8.2059 8.3006 9.6678 9.7706 10.6069 10.6370 11.4046 11.4106 11.5509 11.6321 11.8746 11.8928 11.9632 12.0382 12.1900 12.2077 13.8583 13.9517 15.0113 15.0293 15.5145 15.5557 15.5960 15.5979 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 0.0583 ( 4837 PWs) bands (ev): -78.2111 -78.2111 -43.9126 -43.9123 -42.1816 -42.1813 -42.1810 -42.1810 -10.9328 -10.9321 -10.9306 -10.9296 -7.9786 -7.9770 -7.9713 -7.9712 -7.9547 -7.9533 2.1381 2.1429 7.9924 8.1929 9.0496 9.3032 10.1799 10.1900 11.5719 11.5733 11.7486 11.7708 11.8485 11.8594 12.0557 12.1368 12.3486 12.3576 14.2127 14.3574 15.2913 15.3081 15.3478 15.3842 16.0577 16.0943 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 0.2333 ( 4844 PWs) bands (ev): -78.2113 -78.2113 -43.9127 -43.9124 -42.1816 -42.1813 -42.1811 -42.1811 -10.9327 -10.9324 -10.9300 -10.9294 -7.9789 -7.9772 -7.9696 -7.9683 -7.9562 -7.9549 2.0965 2.1011 7.8873 8.0396 9.2024 9.4120 9.9832 10.0874 11.5760 11.6058 11.6807 11.7367 11.8197 11.8585 12.1606 12.2110 12.4203 12.5196 14.5589 14.7074 14.9412 15.0370 15.3975 15.4239 16.1247 16.1378 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 ( 4850 PWs) bands (ev): -78.2114 -78.2114 -43.9127 -43.9124 -42.1817 -42.1813 -42.1811 -42.1811 -10.9326 -10.9325 -10.9298 -10.9294 -7.9789 -7.9767 -7.9688 -7.9671 -7.9572 -7.9561 2.0755 2.0805 7.9086 8.1034 9.1057 9.3843 9.9171 9.9426 11.5894 11.6148 11.7026 11.7565 11.9380 11.9847 12.1825 12.2982 12.2991 12.3285 14.7305 14.8933 15.1035 15.1087 15.3762 15.3892 15.8922 15.9020 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 = 0.2857-0.6598-0.2916 ( 4833 PWs) bands (ev): -78.2110 -78.2109 -43.9126 -43.9122 -42.1816 -42.1811 -42.1810 -42.1810 -10.9326 -10.9317 -10.9311 -10.9301 -7.9797 -7.9771 -7.9717 -7.9709 -7.9548 -7.9529 2.1668 2.1719 8.1998 8.4738 8.9666 9.2860 9.9866 10.0318 11.5160 11.5541 11.7548 11.7808 11.8831 11.8961 11.9242 11.9710 12.3547 12.5218 14.4119 14.5275 14.9696 15.1032 15.3790 15.3949 15.6358 15.6647 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 13.4069 ev ! total energy = -445.70845187 Ry Harris-Foulkes estimate = -445.70845188 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -271.05162118 Ry hartree contribution = 156.48084808 Ry xc contribution = -68.00662865 Ry ewald contribution = -263.13105013 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ZrCoBi.save init_run : 4.60s CPU 2.43s WALL ( 1 calls) electrons : 127.92s CPU 66.85s WALL ( 1 calls) Called by init_run: wfcinit : 3.97s CPU 2.06s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 109.40s CPU 57.00s WALL ( 11 calls) sum_band : 16.51s CPU 8.71s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.07s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.07s WALL ( 12 calls) newd : 1.77s CPU 1.00s WALL ( 12 calls) mix_rho : 0.10s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.17s WALL ( 1012 calls) cegterg : 106.19s CPU 55.37s WALL ( 484 calls) Called by sum_band: sum_band:bec : 1.80s CPU 0.87s WALL ( 484 calls) addusdens : 0.60s CPU 0.41s WALL ( 11 calls) Called by *egterg: h_psi : 72.49s CPU 38.24s WALL ( 1937 calls) s_psi : 1.84s CPU 0.94s WALL ( 1937 calls) g_psi : 0.12s CPU 0.06s WALL ( 1409 calls) cdiaghg : 26.52s CPU 13.50s WALL ( 1893 calls) cegterg:over : 3.00s CPU 1.49s WALL ( 1409 calls) cegterg:upda : 2.44s CPU 1.27s WALL ( 1409 calls) cegterg:last : 0.85s CPU 0.44s WALL ( 484 calls) cdiaghg:chol : 1.44s CPU 0.75s WALL ( 1893 calls) cdiaghg:inve : 0.61s CPU 0.34s WALL ( 1893 calls) cdiaghg:para : 1.34s CPU 0.73s WALL ( 3786 calls) Called by h_psi: h_psi:vloc : 66.18s CPU 34.96s WALL ( 1937 calls) h_psi:vnl : 6.17s CPU 3.20s WALL ( 1937 calls) add_vuspsi : 3.53s CPU 1.83s WALL ( 1937 calls) General routines calbec : 3.50s CPU 1.80s WALL ( 2421 calls) fft : 0.31s CPU 0.15s WALL ( 356 calls) ffts : 0.07s CPU 0.04s WALL ( 92 calls) fftw : 73.49s CPU 38.83s WALL ( 267824 calls) interpolate : 0.14s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 34.86s CPU 18.35s WALL ( 268272 calls) PWSCF : 2m15.99s CPU 1m13.37s WALL This run was terminated on: 2:35:13 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=