Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:35 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 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 65 40 11 2497 1205 181 Max 66 41 12 2502 1217 184 Sum 2369 1469 421 90005 43621 6579 bravais-lattice index = 14 lattice parameter (alat) = 9.5771 a.u. unit-cell volume = 913.3264 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 9.577131 celldm(2)= 1.001776 celldm(3)= 1.037885 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.001776 0.000000 ) a(3) = ( 0.000000 0.000000 1.037885 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.998227 -0.000000 ) b(3) = ( 0.000000 0.000000 0.963498 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) O 6.00 15.99940 O( 1.00) 4 Sym. Ops. (no inversion) found ( 3 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5008879 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 3) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5008879 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5189424 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5189424 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,1,0] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 27 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.1926996), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.3853992), wk = 0.0160000 k( 4) = ( 0.0000000 0.1996455 -0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.1996455 0.1926996), wk = 0.0320000 k( 6) = ( 0.0000000 0.1996455 0.3853992), wk = 0.0320000 k( 7) = ( 0.0000000 0.3992909 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.3992909 0.1926996), wk = 0.0320000 k( 9) = ( 0.0000000 0.3992909 0.3853992), wk = 0.0320000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.1926996), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.3853992), wk = 0.0320000 k( 13) = ( 0.2000000 0.1996455 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.1996455 0.1926996), wk = 0.0640000 k( 15) = ( 0.2000000 0.1996455 0.3853992), wk = 0.0640000 k( 16) = ( 0.2000000 0.3992909 -0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.3992909 0.1926996), wk = 0.0640000 k( 18) = ( 0.2000000 0.3992909 0.3853992), wk = 0.0640000 k( 19) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 20) = ( 0.4000000 -0.0000000 0.1926996), wk = 0.0320000 k( 21) = ( 0.4000000 -0.0000000 0.3853992), wk = 0.0320000 k( 22) = ( 0.4000000 0.1996455 -0.0000000), wk = 0.0320000 k( 23) = ( 0.4000000 0.1996455 0.1926996), wk = 0.0640000 k( 24) = ( 0.4000000 0.1996455 0.3853992), wk = 0.0640000 k( 25) = ( 0.4000000 0.3992909 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.3992909 0.1926996), wk = 0.0640000 k( 27) = ( 0.4000000 0.3992909 0.3853992), wk = 0.0640000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 10) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0320000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 15) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0640000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 19) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0320000 k( 21) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0320000 k( 22) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 23) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0640000 k( 24) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0640000 k( 25) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0640000 k( 27) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 Dense grid: 90005 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 43621 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.36 Mb ( 308, 76) NL pseudopotentials 0.41 Mb ( 154, 176) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2502) G-vector shells 0.01 Mb ( 1284) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.43 Mb ( 308, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.41 Mb ( 176, 2, 76) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 63.99134, renormalised to 64.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 10.5 secs total energy = -297.45416560 Ry Harris-Foulkes estimate = -300.80177927 Ry estimated scf accuracy < 4.38194002 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-03, avg # of iterations = 4.2 total cpu time spent up to now is 20.6 secs total energy = -297.30843710 Ry Harris-Foulkes estimate = -301.78068763 Ry estimated scf accuracy < 10.99313750 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.85E-03, avg # of iterations = 4.8 total cpu time spent up to now is 28.1 secs total energy = -298.52006039 Ry Harris-Foulkes estimate = -298.73626192 Ry estimated scf accuracy < 0.84259253 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-03, avg # of iterations = 5.0 total cpu time spent up to now is 39.0 secs total energy = -299.64861545 Ry Harris-Foulkes estimate = -299.91356219 Ry estimated scf accuracy < 0.83964660 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 1.0 total cpu time spent up to now is 44.2 secs total energy = -299.51789146 Ry Harris-Foulkes estimate = -299.67093169 Ry estimated scf accuracy < 0.34141490 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 4.3 total cpu time spent up to now is 52.9 secs total energy = -299.75044112 Ry Harris-Foulkes estimate = -299.70633049 Ry estimated scf accuracy < 0.09404931 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 7.2 total cpu time spent up to now is 62.7 secs total energy = -299.66951108 Ry Harris-Foulkes estimate = -299.78531867 Ry estimated scf accuracy < 0.36083785 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 1.6 total cpu time spent up to now is 68.2 secs total energy = -299.63705967 Ry Harris-Foulkes estimate = -299.68294864 Ry estimated scf accuracy < 0.12981908 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 4.2 total cpu time spent up to now is 78.0 secs total energy = -299.68609600 Ry Harris-Foulkes estimate = -299.69638773 Ry estimated scf accuracy < 0.01950003 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-05, avg # of iterations = 2.3 total cpu time spent up to now is 83.9 secs total energy = -299.68840282 Ry Harris-Foulkes estimate = -299.68892110 Ry estimated scf accuracy < 0.00238825 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.73E-06, avg # of iterations = 5.8 total cpu time spent up to now is 95.6 secs total energy = -299.69313501 Ry Harris-Foulkes estimate = -299.69625339 Ry estimated scf accuracy < 0.01834837 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.73E-06, avg # of iterations = 2.9 total cpu time spent up to now is 101.3 secs total energy = -299.68876542 Ry Harris-Foulkes estimate = -299.69330067 Ry estimated scf accuracy < 0.01166139 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 4.6 total cpu time spent up to now is 111.4 secs total energy = -299.69180444 Ry Harris-Foulkes estimate = -299.69185426 Ry estimated scf accuracy < 0.00025920 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-07, avg # of iterations = 1.4 total cpu time spent up to now is 116.6 secs total energy = -299.69172738 Ry Harris-Foulkes estimate = -299.69181472 Ry estimated scf accuracy < 0.00015629 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.44E-07, avg # of iterations = 7.0 total cpu time spent up to now is 128.3 secs total energy = -299.69182103 Ry Harris-Foulkes estimate = -299.69179962 Ry estimated scf accuracy < 0.00004701 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.34E-08, avg # of iterations = 2.5 total cpu time spent up to now is 134.0 secs total energy = -299.69180713 Ry Harris-Foulkes estimate = -299.69182481 Ry estimated scf accuracy < 0.00010193 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 1.0 total cpu time spent up to now is 139.2 secs total energy = -299.69178306 Ry Harris-Foulkes estimate = -299.69180868 Ry estimated scf accuracy < 0.00006732 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-08, avg # of iterations = 2.1 total cpu time spent up to now is 144.9 secs total energy = -299.69178210 Ry Harris-Foulkes estimate = -299.69178664 Ry estimated scf accuracy < 0.00001760 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-08, avg # of iterations = 6.3 total cpu time spent up to now is 156.0 secs total energy = -299.69178937 Ry Harris-Foulkes estimate = -299.69179044 Ry estimated scf accuracy < 0.00000382 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-09, avg # of iterations = 1.3 total cpu time spent up to now is 161.2 secs total energy = -299.69178884 Ry Harris-Foulkes estimate = -299.69178957 Ry estimated scf accuracy < 0.00000170 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 5.0 total cpu time spent up to now is 172.2 secs total energy = -299.69179070 Ry Harris-Foulkes estimate = -299.69179055 Ry estimated scf accuracy < 0.00000393 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 1.0 total cpu time spent up to now is 177.3 secs total energy = -299.69178979 Ry Harris-Foulkes estimate = -299.69179071 Ry estimated scf accuracy < 0.00000434 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 1.0 total cpu time spent up to now is 182.5 secs total energy = -299.69178941 Ry Harris-Foulkes estimate = -299.69178987 Ry estimated scf accuracy < 0.00000246 Ry iteration # 24 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 3.3 total cpu time spent up to now is 189.5 secs total energy = -299.69178962 Ry Harris-Foulkes estimate = -299.69178967 Ry estimated scf accuracy < 0.00000047 Ry iteration # 25 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-10, avg # of iterations = 3.0 total cpu time spent up to now is 195.5 secs total energy = -299.69178972 Ry Harris-Foulkes estimate = -299.69178965 Ry estimated scf accuracy < 0.00000033 Ry iteration # 26 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-10, avg # of iterations = 2.7 total cpu time spent up to now is 201.5 secs total energy = -299.69178969 Ry Harris-Foulkes estimate = -299.69178975 Ry estimated scf accuracy < 0.00000050 Ry iteration # 27 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-10, avg # of iterations = 1.0 total cpu time spent up to now is 206.7 secs total energy = -299.69178961 Ry Harris-Foulkes estimate = -299.69178970 Ry estimated scf accuracy < 0.00000035 Ry iteration # 28 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-10, avg # of iterations = 5.0 total cpu time spent up to now is 214.5 secs total energy = -299.69178968 Ry Harris-Foulkes estimate = -299.69178968 Ry estimated scf accuracy < 0.00000006 Ry iteration # 29 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.18E-11, avg # of iterations = 5.6 total cpu time spent up to now is 223.7 secs total energy = -299.69178970 Ry Harris-Foulkes estimate = -299.69178971 Ry estimated scf accuracy < 0.00000005 Ry iteration # 30 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-11, avg # of iterations = 1.0 total cpu time spent up to now is 228.8 secs total energy = -299.69178968 Ry Harris-Foulkes estimate = -299.69178970 Ry estimated scf accuracy < 0.00000003 Ry iteration # 31 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 4.3 total cpu time spent up to now is 239.3 secs total energy = -299.69178970 Ry Harris-Foulkes estimate = -299.69178971 Ry estimated scf accuracy < 0.00000007 Ry iteration # 32 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 1.0 total cpu time spent up to now is 244.5 secs total energy = -299.69178972 Ry Harris-Foulkes estimate = -299.69178970 Ry estimated scf accuracy < 0.00000004 Ry iteration # 33 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 1.9 total cpu time spent up to now is 250.2 secs total energy = -299.69178989 Ry Harris-Foulkes estimate = -299.69178973 Ry estimated scf accuracy < 0.00000010 Ry iteration # 34 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 5.1 total cpu time spent up to now is 261.3 secs total energy = -299.69179008 Ry Harris-Foulkes estimate = -299.69179004 Ry estimated scf accuracy < 0.00000148 Ry iteration # 35 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 1.0 total cpu time spent up to now is 266.0 secs total energy = -299.69178951 Ry Harris-Foulkes estimate = -299.69179008 Ry estimated scf accuracy < 0.00000158 Ry iteration # 36 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 5.3 total cpu time spent up to now is 277.5 secs total energy = -299.69178969 Ry Harris-Foulkes estimate = -299.69178970 Ry estimated scf accuracy < 0.00000004 Ry iteration # 37 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-11, avg # of iterations = 1.1 total cpu time spent up to now is 282.6 secs total energy = -299.69178969 Ry Harris-Foulkes estimate = -299.69178969 Ry estimated scf accuracy < 0.00000001 Ry iteration # 38 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-11, avg # of iterations = 5.1 total cpu time spent up to now is 292.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5443 PWs) bands (ev): -10.5072 -10.5072 -9.3993 -9.3993 -9.1921 -9.1921 -9.0359 -9.0359 -8.6719 -8.6719 -8.6243 -8.6243 -8.5982 -8.5982 -8.2592 -8.2592 2.2133 2.2133 2.2861 2.2861 2.3992 2.3992 2.7774 2.7774 3.0112 3.0112 3.0213 3.0213 4.4487 4.4487 4.4995 4.4995 4.5784 4.5784 4.6947 4.6947 5.0423 5.0423 5.1843 5.1843 5.5047 5.5047 5.5752 5.5752 5.6907 5.6907 6.0856 6.0856 6.2257 6.2257 6.3305 6.3305 6.4696 6.4696 6.6526 6.6526 6.8152 6.8152 7.4502 7.4502 7.5847 7.5847 7.6335 7.6335 11.6512 11.6512 11.7415 11.7415 11.9217 11.9217 12.2239 12.2239 12.2846 12.2846 12.5909 12.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1927 ( 5460 PWs) bands (ev): -10.3921 -10.3912 -9.4594 -9.4585 -9.1600 -9.1591 -9.0378 -9.0331 -8.6955 -8.6905 -8.6636 -8.6513 -8.6377 -8.6350 -8.3009 -8.2929 2.3638 2.3680 2.3889 2.3978 2.6089 2.6090 2.7802 2.7810 3.1081 3.1130 3.2943 3.3127 4.0065 4.0303 4.3148 4.3358 4.3685 4.3839 4.8326 4.8595 5.0512 5.0749 5.2960 5.3319 5.3338 5.3488 5.4655 5.4687 5.6287 5.6407 5.8267 5.8329 6.1186 6.1336 6.5200 6.5276 6.6502 6.6527 6.6759 6.6869 6.9371 6.9611 7.2403 7.2566 7.3826 7.3833 7.3958 7.3971 11.7001 11.7065 11.7965 11.7988 12.0166 12.0247 12.2391 12.2499 12.3297 12.3507 12.5078 12.5245 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3854 ( 5446 PWs) bands (ev): -10.0840 -10.0820 -9.7068 -9.7042 -9.0953 -9.0936 -9.0518 -9.0464 -8.7671 -8.7653 -8.7238 -8.7197 -8.5639 -8.5509 -8.4231 -8.4119 2.6196 2.6239 2.6867 2.6924 2.8023 2.8039 3.2782 3.2916 3.3698 3.3856 3.5517 3.5547 3.7046 3.7080 3.8125 3.8187 3.9673 3.9816 4.6466 4.6502 4.8858 4.9235 5.1783 5.2057 5.2802 5.2927 5.5128 5.5256 5.5501 5.5599 5.9135 5.9233 6.1186 6.1245 6.2721 6.2835 6.7135 6.7212 6.7986 6.8011 6.8396 6.8566 7.0175 7.0327 7.1877 7.1932 7.2598 7.2641 11.8135 11.8193 11.8618 11.8636 12.2005 12.2065 12.2803 12.2869 12.3346 12.3444 12.5044 12.5113 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1996-0.0000 ( 5439 PWs) bands (ev): -10.3841 -10.3841 -9.3592 -9.3592 -9.2979 -9.2979 -9.0638 -9.0638 -8.7042 -8.7042 -8.6393 -8.6393 -8.5749 -8.5749 -8.2998 -8.2998 2.3129 2.3129 2.3846 2.3846 2.5964 2.5964 2.8724 2.8724 3.0991 3.0991 3.4048 3.4048 4.1694 4.1694 4.2781 4.2781 4.4784 4.4784 4.6775 4.6775 4.7951 4.7951 5.2804 5.2804 5.3432 5.3432 5.4964 5.4964 5.6054 5.6054 6.1087 6.1087 6.2132 6.2132 6.3457 6.3457 6.5283 6.5283 6.6793 6.6793 6.7113 6.7113 7.3777 7.3777 7.4888 7.4888 7.5548 7.5548 11.5462 11.5462 11.6600 11.6600 11.8901 11.8901 12.1292 12.1292 12.4435 12.4435 12.6743 12.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1996 0.1927 ( 5449 PWs) bands (ev): -10.2778 -10.2774 -9.4214 -9.4196 -9.2661 -9.2651 -9.0772 -9.0734 -8.6882 -8.6815 -8.6623 -8.6581 -8.6449 -8.6389 -8.3382 -8.3295 2.4784 2.4795 2.5982 2.6074 2.6729 2.6783 2.9331 2.9368 3.1652 3.1691 3.5221 3.5374 3.9698 3.9929 4.2231 4.2428 4.3380 4.3527 4.4703 4.4963 4.9493 4.9664 5.2308 5.2332 5.2742 5.2992 5.5087 5.5127 5.7504 5.7550 5.8497 5.8515 6.2148 6.2166 6.3221 6.3315 6.3414 6.3416 6.7708 6.7834 6.8039 6.8064 7.2429 7.2517 7.3122 7.3144 7.3300 7.3325 11.5658 11.5876 11.7474 11.7479 11.9986 12.0114 12.2064 12.2245 12.4027 12.4386 12.5466 12.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1996 0.3854 ( 5455 PWs) bands (ev): -9.9948 -9.9935 -9.6506 -9.6484 -9.1946 -9.1924 -9.1241 -9.1202 -8.7317 -8.7263 -8.7061 -8.7038 -8.5846 -8.5736 -8.4509 -8.4403 2.8302 2.8351 2.8468 2.8558 2.8809 2.8820 3.2606 3.2685 3.3690 3.3822 3.5749 3.5808 3.8416 3.8432 3.9687 3.9755 3.9831 3.9889 4.6093 4.6096 4.7003 4.7241 5.1291 5.1485 5.1727 5.1841 5.5223 5.5376 5.5563 5.5582 5.8660 5.8770 6.1723 6.1729 6.1987 6.2020 6.4800 6.4851 6.6522 6.6612 6.8496 6.8584 6.8728 6.8766 7.1583 7.1608 7.1770 7.1779 11.6793 11.7080 11.8084 11.8182 12.1820 12.1946 12.2829 12.2849 12.3966 12.4198 12.4800 12.4953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3993-0.0000 ( 5472 PWs) bands (ev): -10.0527 -10.0527 -9.6289 -9.6289 -9.2579 -9.2579 -9.1445 -9.1445 -8.7155 -8.7155 -8.6795 -8.6795 -8.5024 -8.5024 -8.3977 -8.3977 2.4358 2.4358 2.6529 2.6529 3.1728 3.1728 3.2392 3.2392 3.5682 3.5682 3.6819 3.6819 3.7507 3.7507 3.7981 3.7981 3.9515 3.9515 4.6818 4.6818 4.7412 4.7412 4.9614 4.9614 5.3108 5.3108 5.4958 5.4958 5.6461 5.6461 5.6679 5.6679 5.6898 5.6898 6.1823 6.1823 6.6719 6.6719 6.7636 6.7636 7.1268 7.1268 7.3249 7.3249 7.3768 7.3768 7.4135 7.4135 11.3486 11.3486 11.5063 11.5063 11.7410 11.7410 11.9169 11.9169 12.7085 12.7086 12.7629 12.7630 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3993 0.1927 ( 5447 PWs) bands (ev): -9.9714 -9.9704 -9.5793 -9.5775 -9.3175 -9.3155 -9.1839 -9.1836 -8.6983 -8.6938 -8.6768 -8.6744 -8.5567 -8.5533 -8.4359 -8.4281 2.6797 2.6812 2.8155 2.8256 3.2050 3.2074 3.2235 3.2255 3.3690 3.3744 3.5768 3.5822 3.9047 3.9310 3.9747 3.9759 4.1336 4.1342 4.4844 4.4880 4.8426 4.8529 4.8695 4.8747 5.1118 5.1180 5.5022 5.5043 5.7217 5.7459 5.8209 5.8299 5.8843 5.8917 6.1569 6.1659 6.1937 6.1991 6.5148 6.5158 7.0749 7.0777 7.2182 7.2232 7.2592 7.2610 7.2674 7.2695 11.3924 11.4183 11.5985 11.6220 11.8591 11.8665 12.0129 12.0270 12.6436 12.6638 12.6905 12.7293 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3993 0.3854 ( 5457 PWs) bands (ev): -9.7561 -9.7556 -9.4988 -9.4976 -9.4506 -9.4482 -9.2989 -9.2978 -8.6764 -8.6679 -8.6339 -8.6319 -8.6278 -8.6184 -8.5290 -8.5209 3.0313 3.0419 3.1722 3.1823 3.2303 3.2364 3.2620 3.2643 3.3511 3.3550 3.7976 3.7999 3.8340 3.8449 4.1467 4.1543 4.1872 4.1937 4.4836 4.4885 4.5662 4.5697 4.9554 4.9568 4.9591 4.9907 5.3150 5.3379 5.6390 5.6627 5.6738 5.6861 5.9812 5.9889 6.1776 6.1914 6.2354 6.2389 6.3312 6.3364 6.8172 6.8254 6.8732 6.8736 7.0351 7.0353 7.0822 7.0833 11.5860 11.6227 11.8340 11.8556 11.8638 11.8772 12.0575 12.0709 12.6364 12.6380 12.6719 12.7277 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000-0.0000 ( 5451 PWs) bands (ev): -10.4008 -10.4006 -9.3933 -9.3925 -9.1919 -9.1903 -8.9966 -8.9944 -8.8337 -8.8205 -8.6660 -8.6564 -8.5534 -8.5405 -8.3070 -8.3031 2.3302 2.3466 2.4013 2.4020 2.5058 2.5077 2.7995 2.8042 2.8620 2.8673 3.5505 3.5536 4.2005 4.2340 4.2888 4.2899 4.3312 4.3667 4.5874 4.6027 4.9244 4.9304 5.0862 5.0877 5.3178 5.3465 5.7464 5.7521 5.8234 5.8397 5.9950 6.0050 6.3422 6.3457 6.4340 6.4342 6.5337 6.5361 6.8316 6.8587 6.8895 6.9003 7.0048 7.0249 7.4985 7.4990 7.5467 7.5480 11.5543 11.5612 11.8355 11.8392 11.8695 11.8705 11.9901 12.0209 12.3214 12.3337 12.6848 12.7219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000 0.1927 ( 5446 PWs) bands (ev): -10.2986 -10.2975 -9.4599 -9.4586 -9.1645 -9.1623 -9.0098 -9.0024 -8.8414 -8.8346 -8.6449 -8.6297 -8.6230 -8.6055 -8.3414 -8.3323 2.3889 2.4005 2.6059 2.6126 2.6692 2.6752 2.7824 2.7867 3.0691 3.0826 3.5508 3.5620 4.0299 4.0445 4.2667 4.2935 4.3452 4.3640 4.4975 4.5355 4.9867 4.9884 5.1183 5.1317 5.2426 5.2540 5.5844 5.5989 5.7742 5.7926 5.8650 5.8965 6.1809 6.1908 6.4676 6.4761 6.5236 6.5294 6.8013 6.8212 6.9588 6.9802 6.9973 7.0166 7.3008 7.3053 7.4047 7.4139 11.6168 11.6281 11.8375 11.8422 11.8797 11.8841 11.9861 12.0225 12.3570 12.3781 12.6673 12.6820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000-0.0000 0.3854 ( 5459 PWs) bands (ev): -10.0263 -10.0240 -9.6926 -9.6901 -9.1091 -9.0973 -9.0521 -9.0353 -8.8235 -8.8132 -8.7448 -8.7277 -8.5612 -8.5447 -8.4412 -8.4282 2.5609 2.5678 2.7042 2.7088 2.9629 2.9674 3.2248 3.2402 3.3373 3.3449 3.6516 3.6573 3.8320 3.8580 4.0230 4.0296 4.1071 4.1120 4.6469 4.6720 4.8144 4.8385 4.9552 4.9628 5.1279 5.1492 5.4594 5.4725 5.5766 5.6014 5.9895 6.0011 6.0422 6.0516 6.3482 6.3629 6.4997 6.5118 6.8284 6.8317 6.9033 6.9314 6.9432 6.9648 7.1291 7.1410 7.1770 7.1850 11.6739 11.6836 11.7336 11.7500 12.0542 12.0607 12.0804 12.0960 12.3059 12.3362 12.4389 12.4516 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1996-0.0000 ( 5459 PWs) bands (ev): -10.2878 -10.2872 -9.3522 -9.3521 -9.2943 -9.2934 -9.0287 -9.0270 -8.8195 -8.8087 -8.7043 -8.6992 -8.5424 -8.5312 -8.3406 -8.3372 2.3164 2.3193 2.6335 2.6369 2.6935 2.7138 2.9400 2.9436 2.9787 2.9852 3.6599 3.6637 4.0529 4.0618 4.2451 4.2652 4.2843 4.3033 4.5245 4.5686 4.8183 4.8244 5.1533 5.1543 5.1899 5.2044 5.6013 5.6075 5.8271 5.8292 6.0009 6.0022 6.2679 6.2790 6.4256 6.4352 6.5129 6.5133 6.6547 6.6595 6.8946 6.9015 6.9392 6.9504 7.4626 7.4645 7.4692 7.4701 11.5217 11.5485 11.6009 11.6089 11.8516 11.8733 11.9980 12.0203 12.4586 12.4642 12.4826 12.5045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1996 0.1927 ( 5446 PWs) bands (ev): -10.1948 -10.1941 -9.4239 -9.4227 -9.2706 -9.2672 -9.0669 -9.0587 -8.8076 -8.7987 -8.6720 -8.6615 -8.6024 -8.5885 -8.3701 -8.3606 2.5054 2.5124 2.6699 2.6755 2.8380 2.8574 2.9653 2.9728 3.1596 3.1669 3.6319 3.6404 4.0342 4.0483 4.1730 4.1786 4.2846 4.3052 4.4120 4.4273 4.7704 4.7875 5.0222 5.0298 5.4970 5.5070 5.6207 5.6259 5.7473 5.7516 5.8970 5.9137 6.1730 6.1835 6.2901 6.3019 6.4983 6.5204 6.5938 6.6135 6.7858 6.7912 6.9676 6.9822 7.2575 7.2602 7.3731 7.3788 11.4716 11.5017 11.7431 11.7531 11.9189 11.9366 12.0039 12.0331 12.3093 12.3290 12.5956 12.6315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.1996 0.3854 ( 5447 PWs) bands (ev): -9.9483 -9.9466 -9.6442 -9.6415 -9.2172 -9.2082 -9.1439 -9.1333 -8.7659 -8.7585 -8.6995 -8.6864 -8.5806 -8.5670 -8.4594 -8.4475 2.7301 2.7348 2.8796 2.8885 3.0571 3.0626 3.2424 3.2609 3.3137 3.3239 3.7512 3.7596 3.8531 3.8733 4.0037 4.0114 4.1657 4.1716 4.4758 4.4906 4.7336 4.7387 4.8876 4.8980 5.3409 5.3527 5.4723 5.4861 5.7224 5.7314 5.9002 5.9150 6.0529 6.0590 6.2416 6.2438 6.4445 6.4623 6.5858 6.5983 6.6956 6.7133 6.8270 6.8340 7.0365 7.0444 7.2372 7.2462 11.4798 11.5064 11.8544 11.8656 12.0246 12.0376 12.0753 12.0790 12.2277 12.2417 12.3469 12.3621 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3993-0.0000 ( 5448 PWs) bands (ev): -9.9850 -9.9824 -9.5995 -9.5954 -9.2466 -9.2463 -9.1224 -9.1218 -8.7888 -8.7841 -8.7539 -8.7528 -8.4995 -8.4932 -8.4205 -8.4174 2.4864 2.4905 2.7433 2.7544 3.2122 3.2202 3.2417 3.2459 3.3947 3.4152 3.6514 3.6538 3.8274 3.8274 3.8769 3.8842 4.1835 4.1867 4.7509 4.7510 4.8547 4.8665 4.9322 4.9392 5.1453 5.1510 5.3906 5.4001 5.4145 5.4188 5.7794 5.7815 6.0292 6.0375 6.3516 6.3606 6.5478 6.5540 6.5720 6.5757 6.9785 6.9884 7.0301 7.0414 7.3711 7.3730 7.4016 7.4017 11.2576 11.2881 11.3835 11.4079 11.7877 11.7984 11.8495 11.8757 12.5737 12.5811 12.6267 12.6313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3993 0.1927 ( 5448 PWs) bands (ev): -9.9177 -9.9153 -9.5636 -9.5588 -9.3230 -9.3172 -9.1903 -9.1832 -8.7553 -8.7481 -8.7147 -8.7088 -8.5383 -8.5290 -8.4462 -8.4372 2.6998 2.7041 2.8711 2.8809 3.1406 3.1437 3.2825 3.2912 3.4478 3.4652 3.6312 3.6488 3.8661 3.8823 4.0673 4.0790 4.1379 4.1492 4.4665 4.4750 4.7090 4.7274 5.0337 5.0406 5.2782 5.2824 5.4663 5.4765 5.6613 5.6762 5.7410 5.7533 6.0158 6.0341 6.2070 6.2338 6.2395 6.2569 6.4415 6.4738 6.9101 6.9161 6.9909 6.9966 7.2051 7.2147 7.2546 7.2588 11.2818 11.3201 11.4737 11.5089 11.8615 11.8817 11.8968 11.9253 12.4698 12.5058 12.5930 12.6295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.3993 0.3854 ( 5457 PWs) bands (ev): -9.7384 -9.7365 -9.5122 -9.5086 -9.4611 -9.4564 -9.3265 -9.3196 -8.6874 -8.6774 -8.6281 -8.6210 -8.6078 -8.5985 -8.5182 -8.5089 3.0069 3.0109 3.2049 3.2117 3.2498 3.2540 3.3147 3.3221 3.4323 3.4498 3.6619 3.6656 3.7991 3.8083 4.0066 4.0106 4.2865 4.2919 4.5505 4.5582 4.7200 4.7315 4.9234 4.9351 5.3028 5.3080 5.3726 5.3839 5.6773 5.6960 5.7964 5.8031 5.9075 5.9331 5.9670 5.9978 6.1753 6.1848 6.2725 6.2961 6.6926 6.7184 6.8110 6.8282 6.9982 7.0077 7.1659 7.1738 11.3671 11.3994 11.6472 11.6759 11.9076 11.9145 11.9705 11.9831 12.3593 12.3772 12.4956 12.5036 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0000-0.0000 ( 5464 PWs) bands (ev): -10.1720 -10.1715 -9.3829 -9.3827 -9.1902 -9.1891 -9.1344 -9.1293 -8.9195 -8.9176 -8.6407 -8.6322 -8.5426 -8.5385 -8.4017 -8.3975 2.4868 2.4948 2.5491 2.5505 2.9203 2.9238 3.0261 3.0273 3.2068 3.2143 3.2429 3.2552 3.7950 3.8050 3.8496 3.8578 4.4224 4.4286 4.7347 4.7380 4.8643 4.9097 4.9342 4.9367 5.4094 5.4431 5.4611 5.4664 5.8687 5.8692 5.9437 5.9477 6.1345 6.1383 6.5391 6.5415 6.6688 6.6712 6.7068 6.7084 6.7600 6.7632 7.1434 7.1447 7.4515 7.4531 7.4937 7.4944 11.1964 11.1994 11.6901 11.6915 11.7796 11.7871 12.1254 12.1266 12.4868 12.4997 12.6762 12.6836 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0000 0.1927 ( 5445 PWs) bands (ev): -10.1017 -10.1000 -9.4647 -9.4608 -9.1729 -9.1664 -9.1187 -9.1101 -8.9127 -8.9063 -8.6217 -8.6112 -8.6053 -8.5913 -8.4250 -8.4129 2.4983 2.5102 2.6700 2.6728 2.8855 2.8880 3.1672 3.1712 3.1904 3.1923 3.5500 3.5541 3.8559 3.8763 3.9872 4.0116 4.3436 4.3489 4.6563 4.6780 4.8091 4.8251 4.9165 4.9201 5.2532 5.2588 5.4626 5.4670 5.7338 5.7424 6.0200 6.0425 6.0879 6.1088 6.2834 6.2852 6.6692 6.6797 6.7137 6.7226 6.8123 6.8195 7.0877 7.1044 7.1513 7.1606 7.4553 7.4702 11.2821 11.2861 11.6508 11.6618 11.7186 11.7427 12.1164 12.1222 12.3451 12.3521 12.7121 12.7549 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000-0.0000 0.3854 ( 5455 PWs) bands (ev): -9.9127 -9.9107 -9.6699 -9.6681 -9.1282 -9.1153 -9.0952 -9.0798 -8.8736 -8.8586 -8.7477 -8.7349 -8.5599 -8.5395 -8.4846 -8.4667 2.5932 2.5993 2.7425 2.7486 3.0665 3.0731 3.2993 3.3039 3.3468 3.3557 3.6184 3.6267 4.0162 4.0319 4.2523 4.2857 4.4079 4.4167 4.7127 4.7159 4.7780 4.7865 4.9103 4.9259 5.1221 5.1472 5.1875 5.1932 5.3783 5.3977 5.7214 5.7373 6.0749 6.0754 6.2480 6.2676 6.4937 6.5000 6.7267 6.7304 6.8374 6.8508 6.9192 6.9316 7.0772 7.0893 7.2147 7.2309 11.5018 11.5149 11.5963 11.6124 11.7164 11.7318 11.9147 11.9385 12.2156 12.2182 12.3962 12.4042 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1996-0.0000 ( 5448 PWs) bands (ev): -10.0827 -10.0823 -9.3412 -9.3409 -9.2866 -9.2862 -9.0897 -9.0859 -8.9652 -8.9636 -8.6919 -8.6873 -8.5329 -8.5291 -8.4186 -8.4156 2.5081 2.5138 2.7534 2.7678 2.9597 2.9639 3.0504 3.0557 3.3234 3.3281 3.3449 3.3514 3.7359 3.7368 4.0505 4.0607 4.4877 4.4918 4.5416 4.5420 4.9264 4.9371 4.9527 4.9760 5.4427 5.4585 5.4664 5.4703 5.8471 5.8509 5.8609 5.8646 6.2001 6.2043 6.3786 6.3808 6.4594 6.4619 6.5386 6.5444 6.8002 6.8028 6.9211 6.9225 7.3815 7.3826 7.4566 7.4584 11.3927 11.3960 11.4786 11.5089 11.6681 11.6956 11.9980 12.0166 12.2518 12.2655 12.7434 12.7477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1996 0.1927 ( 5449 PWs) bands (ev): -10.0220 -10.0208 -9.4309 -9.4282 -9.2764 -9.2715 -9.1434 -9.1360 -8.8962 -8.8908 -8.6539 -8.6427 -8.5792 -8.5724 -8.4359 -8.4251 2.6277 2.6326 2.7818 2.7942 2.9951 2.9986 3.1074 3.1123 3.2715 3.2832 3.6453 3.6610 3.8744 3.8887 4.0679 4.0844 4.3115 4.3226 4.5588 4.5629 4.6542 4.6644 5.0791 5.0855 5.3733 5.3809 5.5263 5.5377 5.7507 5.7592 6.0506 6.0611 6.1073 6.1239 6.2031 6.2137 6.3988 6.4039 6.5503 6.5669 6.7322 6.7357 6.9142 6.9176 7.1281 7.1387 7.3879 7.3964 11.2885 11.3038 11.5730 11.5927 11.6416 11.6672 12.0319 12.0504 12.1790 12.2069 12.6645 12.6945 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.1996 0.3854 ( 5458 PWs) bands (ev): -9.8565 -9.8548 -9.6340 -9.6325 -9.2470 -9.2388 -9.2017 -9.1942 -8.7883 -8.7807 -8.6791 -8.6703 -8.5720 -8.5548 -8.4888 -8.4736 2.7850 2.7888 2.9267 2.9330 3.0820 3.0899 3.3215 3.3242 3.3915 3.4033 3.6017 3.6150 3.9058 3.9173 4.1478 4.1602 4.3067 4.3172 4.6039 4.6147 4.8536 4.8629 4.9985 5.0145 5.2434 5.2577 5.4217 5.4368 5.5003 5.5223 5.8455 5.8650 6.0942 6.0980 6.2340 6.2471 6.3136 6.3334 6.5297 6.5471 6.6491 6.6543 6.7595 6.7727 6.9779 6.9935 7.1776 7.1895 11.3424 11.3605 11.5478 11.5677 11.7650 11.7709 11.9832 12.0055 12.0625 12.0747 12.2462 12.2607 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3993-0.0000 ( 5448 PWs) bands (ev): -9.8450 -9.8429 -9.5412 -9.5382 -9.2282 -9.2280 -9.0849 -9.0847 -8.9703 -8.9688 -8.8190 -8.8186 -8.5036 -8.5010 -8.4598 -8.4579 2.6346 2.6368 2.8471 2.8529 3.1264 3.1281 3.3337 3.3402 3.4777 3.4844 3.6544 3.6585 3.6744 3.6864 4.1252 4.1306 4.2914 4.3006 4.6814 4.6816 4.7014 4.7051 5.1971 5.2008 5.2408 5.2461 5.5789 5.5875 5.7175 5.7286 5.8972 5.9044 5.9739 5.9771 6.1692 6.1715 6.3983 6.4016 6.4375 6.4377 6.5809 6.5836 6.7057 6.7105 7.2804 7.2805 7.3350 7.3370 11.2500 11.2800 11.3533 11.3677 11.5900 11.6159 11.7504 11.7530 12.3754 12.3885 12.7135 12.7185 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3993 0.1927 ( 5457 PWs) bands (ev): -9.8078 -9.8060 -9.5274 -9.5235 -9.3400 -9.3357 -9.2277 -9.2217 -8.8317 -8.8271 -8.7365 -8.7302 -8.5256 -8.5195 -8.4716 -8.4636 2.7762 2.7800 2.9859 2.9922 3.1688 3.1737 3.3123 3.3216 3.4318 3.4374 3.6415 3.6543 3.7674 3.7738 4.0472 4.0506 4.3531 4.3631 4.6506 4.6570 4.8308 4.8352 5.2083 5.2134 5.2984 5.3120 5.5570 5.5673 5.6146 5.6252 5.8045 5.8146 5.9078 5.9307 6.1018 6.1178 6.2287 6.2502 6.4405 6.4620 6.6068 6.6139 6.7848 6.7888 7.1132 7.1257 7.2386 7.2442 11.1791 11.2122 11.3650 11.3932 11.5432 11.5722 11.7584 11.7781 12.3305 12.3589 12.6178 12.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.3993 0.3854 ( 5478 PWs) bands (ev): -9.6992 -9.6981 -9.5319 -9.5299 -9.4749 -9.4720 -9.3766 -9.3727 -8.6826 -8.6754 -8.6112 -8.6009 -8.5813 -8.5731 -8.5159 -8.5054 3.0824 3.0842 3.2596 3.2664 3.3227 3.3321 3.3512 3.3538 3.4704 3.4811 3.5279 3.5376 3.6708 3.6780 3.8188 3.8205 4.5420 4.5495 4.8069 4.8135 4.9561 4.9646 5.0227 5.0358 5.2842 5.2938 5.3796 5.3950 5.5569 5.5802 5.7746 5.7900 5.9862 5.9893 6.0820 6.1045 6.1181 6.1281 6.3113 6.3347 6.5867 6.6031 6.8121 6.8218 6.8769 6.8918 7.0520 7.0548 11.2011 11.2266 11.4587 11.4766 11.4965 11.5118 11.7222 11.7392 12.2369 12.2574 12.3937 12.4059 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8746 ev ! total energy = -299.69178969 Ry Harris-Foulkes estimate = -299.69178969 Ry estimated scf accuracy < 4.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -61.74693257 Ry hartree contribution = 78.71563742 Ry xc contribution = -86.37318990 Ry ewald contribution = -230.28730465 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 38 iterations Writing output data file ZrO2.save init_run : 7.47s CPU 3.95s WALL ( 1 calls) electrons : 532.09s CPU 287.54s WALL ( 1 calls) Called by init_run: wfcinit : 6.94s CPU 3.64s WALL ( 1 calls) potinit : 0.22s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 472.24s CPU 255.65s WALL ( 38 calls) sum_band : 57.34s CPU 30.47s WALL ( 38 calls) v_of_rho : 0.49s CPU 0.25s WALL ( 39 calls) v_h : 0.08s CPU 0.04s WALL ( 39 calls) v_xc : 0.41s CPU 0.21s WALL ( 39 calls) newd : 1.34s CPU 0.77s WALL ( 39 calls) mix_rho : 0.38s CPU 0.20s WALL ( 38 calls) Called by c_bands: init_us_2 : 1.19s CPU 0.59s WALL ( 2079 calls) cegterg : 464.06s CPU 251.43s WALL ( 1026 calls) Called by sum_band: sum_band:bec : 2.52s CPU 1.33s WALL ( 1026 calls) addusdens : 0.58s CPU 0.38s WALL ( 38 calls) Called by *egterg: h_psi : 276.49s CPU 148.02s WALL ( 4430 calls) s_psi : 14.61s CPU 7.57s WALL ( 4430 calls) g_psi : 0.53s CPU 0.28s WALL ( 3377 calls) cdiaghg : 122.26s CPU 68.54s WALL ( 4403 calls) cegterg:over : 21.14s CPU 11.23s WALL ( 3377 calls) cegterg:upda : 14.51s CPU 7.85s WALL ( 3377 calls) cegterg:last : 6.46s CPU 3.74s WALL ( 1187 calls) cdiaghg:chol : 6.98s CPU 3.90s WALL ( 4403 calls) cdiaghg:inve : 4.18s CPU 2.47s WALL ( 4403 calls) cdiaghg:para : 8.09s CPU 4.51s WALL ( 8806 calls) Called by h_psi: h_psi:vloc : 236.14s CPU 126.81s WALL ( 4430 calls) h_psi:vnl : 39.31s CPU 20.69s WALL ( 4430 calls) add_vuspsi : 20.02s CPU 10.35s WALL ( 4430 calls) General routines calbec : 26.19s CPU 13.92s WALL ( 5456 calls) fft : 0.82s CPU 0.44s WALL ( 1193 calls) ffts : 0.19s CPU 0.10s WALL ( 308 calls) fftw : 262.30s CPU 140.40s WALL ( 1037096 calls) interpolate : 0.42s CPU 0.21s WALL ( 308 calls) Parallel routines fft_scatter : 123.60s CPU 66.32s WALL ( 1038597 calls) PWSCF : 9m 2.34s CPU 4m57.53s WALL This run was terminated on: 4:43:33 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=