Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:28:35 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), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 41 11 2340 1029 158 Max 71 42 12 2345 1043 162 Sum 2527 1483 421 84283 37309 5769 bravais-lattice index = 14 lattice parameter (alat) = 10.6503 a.u. unit-cell volume = 854.2244 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 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)= 10.650312 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 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Al 3.00 26.98150 Al( 1.00) Zn 12.00 65.40900 Zn( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 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 = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 84283 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 37309 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 254, 100) NL pseudopotentials 0.61 Mb ( 127, 316) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2341) G-vector shells 0.00 Mb ( 561) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.55 Mb ( 254, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.96 Mb ( 316, 2, 100) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 83.98410, renormalised to 84.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 56.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 10.1 secs total energy = -575.81073939 Ry Harris-Foulkes estimate = -578.08356528 Ry estimated scf accuracy < 3.16676649 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-03, avg # of iterations = 4.1 total cpu time spent up to now is 18.3 secs total energy = -577.02278794 Ry Harris-Foulkes estimate = -578.37922927 Ry estimated scf accuracy < 2.78470511 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 1.3 total cpu time spent up to now is 22.5 secs total energy = -577.14340595 Ry Harris-Foulkes estimate = -577.27743258 Ry estimated scf accuracy < 0.37035292 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-04, avg # of iterations = 4.1 total cpu time spent up to now is 31.0 secs total energy = -577.57021831 Ry Harris-Foulkes estimate = -577.60427283 Ry estimated scf accuracy < 0.15523878 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 1.7 total cpu time spent up to now is 35.4 secs total energy = -577.54704846 Ry Harris-Foulkes estimate = -577.57242170 Ry estimated scf accuracy < 0.08073624 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-05, avg # of iterations = 2.0 total cpu time spent up to now is 40.7 secs total energy = -577.55912599 Ry Harris-Foulkes estimate = -577.56011592 Ry estimated scf accuracy < 0.00551780 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-06, avg # of iterations = 6.4 total cpu time spent up to now is 46.8 secs total energy = -577.55798104 Ry Harris-Foulkes estimate = -577.55938489 Ry estimated scf accuracy < 0.00300995 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 4.0 total cpu time spent up to now is 53.7 secs total energy = -577.55880886 Ry Harris-Foulkes estimate = -577.55885870 Ry estimated scf accuracy < 0.00008632 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 3.1 total cpu time spent up to now is 61.1 secs total energy = -577.55884690 Ry Harris-Foulkes estimate = -577.55886979 Ry estimated scf accuracy < 0.00010497 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 65.3 secs total energy = -577.55881717 Ry Harris-Foulkes estimate = -577.55884831 Ry estimated scf accuracy < 0.00005708 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-08, avg # of iterations = 3.0 total cpu time spent up to now is 72.3 secs total energy = -577.55883686 Ry Harris-Foulkes estimate = -577.55884151 Ry estimated scf accuracy < 0.00000873 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-08, avg # of iterations = 2.9 total cpu time spent up to now is 77.1 secs total energy = -577.55883807 Ry Harris-Foulkes estimate = -577.55883778 Ry estimated scf accuracy < 0.00000073 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.65E-10, avg # of iterations = 3.1 total cpu time spent up to now is 84.4 secs total energy = -577.55883882 Ry Harris-Foulkes estimate = -577.55883885 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 1.1 total cpu time spent up to now is 88.6 secs total energy = -577.55883879 Ry Harris-Foulkes estimate = -577.55883882 Ry estimated scf accuracy < 0.00000007 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.13E-11, avg # of iterations = 3.1 total cpu time spent up to now is 95.7 secs total energy = -577.55883881 Ry Harris-Foulkes estimate = -577.55883882 Ry estimated scf accuracy < 0.00000001 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-11, avg # of iterations = 4.5 total cpu time spent up to now is 103.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4645 PWs) bands (ev): -11.3694 -11.3694 -9.7794 -9.7794 -9.0767 -9.0767 -9.0742 -9.0742 -9.0742 -9.0742 -8.6967 -8.6967 -8.6940 -8.6940 -8.6940 -8.6940 1.1558 1.1558 1.7022 1.7022 1.7117 1.7117 1.7117 1.7117 1.9576 1.9576 2.1237 2.1237 2.1237 2.1237 3.5939 3.5939 3.5939 3.5939 3.6179 3.6179 3.6179 3.6179 3.7694 3.7694 3.7877 3.7877 4.1883 4.1883 4.1883 4.1883 4.9319 4.9319 4.9319 4.9319 5.6309 5.6309 5.6309 5.6309 5.6536 5.6536 6.0173 6.0173 6.0362 6.0362 6.0362 6.0362 6.6186 6.6186 6.6186 6.6186 7.0109 7.0109 7.0282 7.0282 7.0282 7.0282 7.6140 7.6140 7.6140 7.6140 7.6270 7.6270 8.1376 8.1376 8.1376 8.1376 8.1387 8.1387 12.4951 12.4951 15.7244 15.7244 16.1365 16.1365 16.1866 16.1866 16.1866 16.1866 16.9028 16.9028 16.9263 16.9263 16.9263 16.9263 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 4675 PWs) bands (ev): -11.2527 -11.2527 -9.8840 -9.8840 -9.1861 -9.1861 -9.0474 -9.0474 -9.0457 -9.0457 -8.7364 -8.7364 -8.7346 -8.7346 -8.6701 -8.6701 1.3680 1.3680 1.8314 1.8314 1.8418 1.8418 1.8428 1.8428 2.1231 2.1231 2.3157 2.3157 2.3206 2.3206 3.5653 3.5653 3.6044 3.6044 3.6364 3.6364 3.6794 3.6794 3.8045 3.8045 3.9250 3.9250 4.1526 4.1526 4.1620 4.1620 4.8820 4.8820 4.9014 4.9014 5.2862 5.2862 5.4762 5.4762 5.4998 5.4998 5.8058 5.8058 5.8127 5.8127 6.1040 6.1040 6.6351 6.6351 6.6357 6.6357 6.8977 6.8977 6.9162 6.9162 6.9321 6.9321 7.1903 7.1903 7.4440 7.4440 7.5971 7.5971 7.6071 7.6071 8.0846 8.0846 8.0846 8.0846 13.1195 13.1195 15.5023 15.5023 16.4427 16.4427 16.4751 16.4751 16.6128 16.6128 17.0390 17.0390 17.5033 17.5033 17.5211 17.5211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 4663 PWs) bands (ev): -10.9778 -10.9778 -10.1805 -10.1805 -9.2869 -9.2869 -8.9732 -8.9732 -8.9710 -8.9710 -8.8301 -8.8301 -8.8287 -8.8287 -8.6649 -8.6649 1.7850 1.7850 2.0138 2.0138 2.0667 2.0667 2.0817 2.0817 2.5640 2.5640 2.7400 2.7400 2.7656 2.7656 3.4656 3.4656 3.5531 3.5531 3.6245 3.6245 3.6333 3.6333 3.8024 3.8024 4.1079 4.1079 4.1106 4.1106 4.3293 4.3293 4.4753 4.4753 4.5238 4.5238 5.2598 5.2598 5.2983 5.2983 5.3453 5.3453 5.5762 5.5762 5.5794 5.5794 6.0668 6.0668 6.2791 6.2791 6.3324 6.3324 6.6053 6.6053 6.6091 6.6091 6.7289 6.7289 6.8197 6.8197 6.8432 6.8432 7.6532 7.6532 7.6624 7.6624 7.9021 7.9021 7.9040 7.9040 14.2052 14.2052 15.0557 15.0557 16.8272 16.8272 17.0130 17.0130 17.0452 17.0452 18.6615 18.6615 18.6887 18.6887 18.6949 18.6949 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 4675 PWs) bands (ev): -11.2527 -11.2527 -9.8840 -9.8840 -9.1861 -9.1861 -9.0474 -9.0474 -9.0457 -9.0457 -8.7364 -8.7364 -8.7346 -8.7346 -8.6701 -8.6701 1.3680 1.3680 1.8314 1.8314 1.8418 1.8418 1.8428 1.8428 2.1231 2.1231 2.3157 2.3157 2.3206 2.3206 3.5653 3.5653 3.6044 3.6044 3.6364 3.6364 3.6794 3.6794 3.8045 3.8045 3.9250 3.9250 4.1526 4.1526 4.1620 4.1620 4.8820 4.8820 4.9014 4.9014 5.2862 5.2862 5.4762 5.4762 5.4998 5.4998 5.8058 5.8058 5.8127 5.8127 6.1040 6.1040 6.6351 6.6351 6.6357 6.6357 6.8977 6.8977 6.9162 6.9162 6.9321 6.9321 7.1903 7.1903 7.4440 7.4440 7.5971 7.5971 7.6071 7.6071 8.0846 8.0846 8.0846 8.0846 13.1195 13.1195 15.5023 15.5023 16.4427 16.4427 16.4751 16.4751 16.6128 16.6128 17.0390 17.0390 17.5033 17.5033 17.5211 17.5211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 4641 PWs) bands (ev): -11.2122 -11.2122 -9.9079 -9.9079 -9.1182 -9.1182 -9.1166 -9.1166 -9.0983 -9.0983 -8.8118 -8.8118 -8.6632 -8.6632 -8.6615 -8.6615 1.4428 1.4428 1.8113 1.8113 1.9376 1.9376 1.9462 1.9462 2.1246 2.1246 2.3403 2.3403 2.4557 2.4557 3.5165 3.5165 3.5849 3.5849 3.6076 3.6076 3.7628 3.7628 3.8901 3.8901 3.9293 3.9293 4.1173 4.1173 4.1644 4.1644 4.8692 4.8692 4.9615 4.9615 5.2560 5.2560 5.3829 5.3829 5.4652 5.4652 5.4674 5.4674 6.1155 6.1155 6.1295 6.1295 6.2525 6.2525 6.6523 6.6523 6.6625 6.6625 6.9671 6.9671 7.0751 7.0751 7.0771 7.0771 7.4801 7.4801 7.5833 7.5833 7.5891 7.5891 7.9572 7.9572 7.9587 7.9587 13.3198 13.3198 15.6383 15.6383 16.4656 16.4656 16.4862 16.4862 16.7869 16.7869 17.1420 17.1420 17.7182 17.7182 17.7191 17.7191 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 4641 PWs) bands (ev): -10.9748 -10.9748 -10.1319 -10.1319 -9.3011 -9.3011 -9.1093 -9.1093 -8.9673 -8.9673 -8.8980 -8.8980 -8.6853 -8.6853 -8.6582 -8.6582 1.7892 1.7892 2.0067 2.0067 2.1685 2.1685 2.1871 2.1871 2.4342 2.4342 2.7088 2.7088 2.8520 2.8520 3.4481 3.4481 3.5236 3.5236 3.5581 3.5581 3.8367 3.8367 3.9278 3.9278 4.0540 4.0540 4.1068 4.1068 4.1712 4.1712 4.5762 4.5762 4.8227 4.8227 4.9276 4.9276 4.9524 4.9524 5.3854 5.3854 5.4982 5.4982 5.7959 5.7959 6.1135 6.1135 6.2752 6.2752 6.4204 6.4204 6.4531 6.4531 6.5276 6.5276 6.7931 6.7931 6.9478 6.9478 7.0013 7.0013 7.4141 7.4141 7.6133 7.6133 7.7955 7.7955 7.8108 7.8108 14.2164 14.2164 15.4702 15.4702 16.6579 16.6579 16.9545 16.9545 17.3697 17.3697 18.2650 18.2650 18.6978 18.6978 18.7475 18.7475 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 4638 PWs) bands (ev): -10.8213 -10.8213 -10.2864 -10.2864 -9.3972 -9.3972 -9.0191 -9.0191 -9.0061 -9.0061 -8.7870 -8.7870 -8.7762 -8.7762 -8.6834 -8.6834 1.9592 1.9592 2.0661 2.0661 2.2137 2.2137 2.3304 2.3304 2.7875 2.7875 2.9668 2.9668 2.9897 2.9897 3.1876 3.1876 3.5196 3.5196 3.5715 3.5715 3.7563 3.7563 3.8500 3.8500 3.9299 3.9299 4.0466 4.0466 4.3948 4.3948 4.4866 4.4866 4.5756 4.5756 4.8328 4.8328 5.1153 5.1153 5.3505 5.3505 5.4266 5.4266 5.5873 5.5873 5.8228 5.8228 6.3839 6.3839 6.4477 6.4477 6.5059 6.5059 6.6441 6.6441 6.7222 6.7222 6.7447 6.7447 6.7677 6.7677 7.3173 7.3173 7.5282 7.5282 7.5624 7.5624 7.9237 7.9237 14.7691 14.7691 15.1710 15.1710 16.6158 16.6158 17.2952 17.2952 17.6904 17.6904 18.8047 18.8047 19.3879 19.3879 19.4094 19.4094 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 4670 PWs) bands (ev): -11.0749 -11.0749 -10.0417 -10.0417 -9.3139 -9.3139 -9.0624 -9.0624 -8.9236 -8.9236 -8.8747 -8.8747 -8.7161 -8.7161 -8.6666 -8.6666 1.6475 1.6475 1.9738 1.9738 1.9877 1.9877 2.1384 2.1384 2.3024 2.3024 2.5915 2.5915 2.6343 2.6343 3.5128 3.5128 3.5852 3.5852 3.6384 3.6384 3.7548 3.7548 3.8799 3.8799 4.0515 4.0515 4.1545 4.1545 4.1731 4.1731 4.4736 4.4736 4.8225 4.8225 4.8593 4.8593 5.4675 5.4675 5.5091 5.5091 5.5768 5.5768 5.6060 5.6060 6.1679 6.1679 6.4627 6.4627 6.4838 6.4838 6.6803 6.6803 6.8137 6.8137 6.8155 6.8155 6.8863 6.8863 7.0880 7.0880 7.4802 7.4802 7.5322 7.5322 7.6712 7.6712 8.0901 8.0901 13.8679 13.8679 15.4804 15.4804 16.3606 16.3606 16.9353 16.9353 17.2043 17.2043 17.8144 17.8144 18.3362 18.3362 18.3478 18.3478 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 4663 PWs) bands (ev): -10.9778 -10.9778 -10.1805 -10.1805 -9.2869 -9.2869 -8.9732 -8.9732 -8.9710 -8.9710 -8.8301 -8.8301 -8.8287 -8.8287 -8.6649 -8.6649 1.7850 1.7850 2.0138 2.0138 2.0667 2.0667 2.0817 2.0817 2.5640 2.5640 2.7400 2.7400 2.7656 2.7656 3.4656 3.4656 3.5531 3.5531 3.6245 3.6245 3.6333 3.6333 3.8024 3.8024 4.1079 4.1079 4.1106 4.1106 4.3293 4.3293 4.4753 4.4753 4.5238 4.5238 5.2598 5.2598 5.2983 5.2983 5.3453 5.3453 5.5762 5.5762 5.5794 5.5794 6.0668 6.0668 6.2791 6.2791 6.3324 6.3324 6.6053 6.6053 6.6092 6.6092 6.7289 6.7289 6.8197 6.8197 6.8432 6.8432 7.6532 7.6532 7.6624 7.6624 7.9021 7.9021 7.9040 7.9040 14.2052 14.2052 15.0557 15.0557 16.8272 16.8272 17.0130 17.0130 17.0452 17.0452 18.6615 18.6615 18.6887 18.6887 18.6949 18.6949 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 4641 PWs) bands (ev): -10.9748 -10.9748 -10.1319 -10.1319 -9.3011 -9.3011 -9.1093 -9.1093 -8.9673 -8.9673 -8.8980 -8.8980 -8.6853 -8.6853 -8.6581 -8.6581 1.7892 1.7892 2.0067 2.0067 2.1685 2.1685 2.1871 2.1871 2.4342 2.4342 2.7088 2.7088 2.8520 2.8520 3.4481 3.4481 3.5236 3.5236 3.5581 3.5581 3.8367 3.8367 3.9278 3.9278 4.0540 4.0540 4.1068 4.1068 4.1712 4.1712 4.5762 4.5762 4.8227 4.8227 4.9276 4.9276 4.9524 4.9524 5.3854 5.3854 5.4982 5.4982 5.7959 5.7959 6.1135 6.1135 6.2752 6.2752 6.4204 6.4204 6.4531 6.4531 6.5276 6.5276 6.7931 6.7931 6.9478 6.9478 7.0013 7.0013 7.4141 7.4141 7.6133 7.6133 7.7955 7.7955 7.8108 7.8108 14.2164 14.2164 15.4702 15.4702 16.6579 16.6579 16.9545 16.9545 17.3697 17.3697 18.2650 18.2650 18.6978 18.6978 18.7475 18.7475 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 4648 PWs) bands (ev): -10.7952 -10.7952 -10.2850 -10.2850 -9.1769 -9.1769 -9.1762 -9.1762 -9.1118 -9.1118 -9.0162 -9.0162 -8.6188 -8.6188 -8.6181 -8.6181 1.9853 1.9853 2.1002 2.1002 2.3850 2.3850 2.3990 2.3990 2.5305 2.5305 2.9468 2.9468 3.1956 3.1956 3.2591 3.2591 3.4557 3.4557 3.5004 3.5004 3.7499 3.7499 3.9457 3.9457 4.0821 4.0821 4.1807 4.1807 4.3630 4.3630 4.5567 4.5567 4.7577 4.7577 4.7720 4.7720 5.1838 5.1838 5.2002 5.2002 5.3069 5.3069 5.6814 5.6814 5.7790 5.7790 5.7805 5.7805 6.0345 6.0345 6.3055 6.3055 6.5235 6.5235 6.5273 6.5273 7.1708 7.1708 7.1808 7.1808 7.4465 7.4465 7.4637 7.4637 7.6490 7.6490 7.6658 7.6658 14.7137 14.7137 15.5417 15.5417 17.1307 17.1307 17.1376 17.1376 17.6079 17.6079 18.4292 18.4292 19.4042 19.4042 19.4156 19.4159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 4664 PWs) bands (ev): -10.5967 -10.5967 -10.4694 -10.4694 -9.3797 -9.3797 -9.1426 -9.1426 -9.0586 -9.0586 -8.8714 -8.8714 -8.6595 -8.6595 -8.6511 -8.6511 2.0963 2.0963 2.1321 2.1321 2.4253 2.4253 2.6131 2.6131 2.8477 2.8477 2.9177 2.9177 3.1429 3.1429 3.2616 3.2616 3.4383 3.4383 3.5288 3.5288 3.7164 3.7164 3.9645 3.9645 4.1241 4.1241 4.1450 4.1450 4.2166 4.2166 4.3968 4.3968 4.4575 4.4575 4.7849 4.7849 5.1563 5.1563 5.3021 5.3021 5.4530 5.4530 5.5063 5.5063 5.5490 5.5490 5.9005 5.9005 6.1718 6.1718 6.1925 6.1925 6.6497 6.6497 6.7472 6.7472 6.9877 6.9877 7.0096 7.0096 7.3281 7.3281 7.3452 7.3452 7.4242 7.4242 7.7642 7.7642 15.2325 15.2325 15.2932 15.2932 16.8336 16.8336 17.3459 17.3459 18.4325 18.4325 18.4547 18.4547 19.0137 19.0137 19.5360 19.5360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 4638 PWs) bands (ev): -10.8213 -10.8213 -10.2864 -10.2864 -9.3972 -9.3972 -9.0191 -9.0191 -9.0061 -9.0061 -8.7870 -8.7870 -8.7762 -8.7762 -8.6834 -8.6834 1.9592 1.9592 2.0661 2.0661 2.2137 2.2137 2.3304 2.3304 2.7875 2.7875 2.9668 2.9668 2.9897 2.9897 3.1876 3.1876 3.5196 3.5196 3.5715 3.5715 3.7563 3.7563 3.8500 3.8500 3.9299 3.9299 4.0466 4.0466 4.3948 4.3948 4.4866 4.4866 4.5756 4.5756 4.8328 4.8328 5.1153 5.1153 5.3505 5.3505 5.4266 5.4266 5.5873 5.5873 5.8228 5.8228 6.3839 6.3839 6.4477 6.4477 6.5059 6.5059 6.6441 6.6441 6.7222 6.7222 6.7447 6.7447 6.7677 6.7677 7.3173 7.3173 7.5282 7.5282 7.5624 7.5624 7.9237 7.9237 14.7691 14.7691 15.1710 15.1710 16.6158 16.6158 17.2952 17.2952 17.6904 17.6904 18.8047 18.8047 19.3879 19.3879 19.4094 19.4094 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 4641 PWs) bands (ev): -10.9748 -10.9748 -10.1319 -10.1319 -9.3011 -9.3011 -9.1093 -9.1093 -8.9673 -8.9673 -8.8980 -8.8980 -8.6853 -8.6853 -8.6581 -8.6581 1.7892 1.7892 2.0067 2.0067 2.1685 2.1685 2.1871 2.1871 2.4342 2.4342 2.7088 2.7088 2.8520 2.8520 3.4481 3.4481 3.5236 3.5236 3.5581 3.5581 3.8367 3.8367 3.9278 3.9278 4.0540 4.0540 4.1068 4.1068 4.1712 4.1712 4.5762 4.5762 4.8227 4.8227 4.9276 4.9276 4.9524 4.9524 5.3854 5.3854 5.4982 5.4982 5.7959 5.7959 6.1135 6.1135 6.2752 6.2752 6.4204 6.4204 6.4531 6.4531 6.5276 6.5276 6.7931 6.7931 6.9478 6.9478 7.0013 7.0013 7.4141 7.4141 7.6133 7.6133 7.7955 7.7955 7.8108 7.8108 14.2164 14.2164 15.4702 15.4702 16.6579 16.6579 16.9545 16.9545 17.3697 17.3697 18.2650 18.2650 18.6978 18.6978 18.7475 18.7475 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0000 ( 4670 PWs) bands (ev): -11.0749 -11.0749 -10.0417 -10.0417 -9.3139 -9.3139 -9.0624 -9.0624 -8.9236 -8.9236 -8.8748 -8.8748 -8.7161 -8.7161 -8.6666 -8.6666 1.6475 1.6475 1.9738 1.9738 1.9877 1.9877 2.1384 2.1384 2.3024 2.3024 2.5915 2.5915 2.6343 2.6343 3.5128 3.5128 3.5852 3.5852 3.6384 3.6384 3.7548 3.7548 3.8799 3.8799 4.0515 4.0515 4.1545 4.1545 4.1731 4.1731 4.4736 4.4736 4.8225 4.8225 4.8593 4.8593 5.4675 5.4675 5.5091 5.5091 5.5768 5.5768 5.6060 5.6060 6.1679 6.1679 6.4627 6.4627 6.4838 6.4838 6.6803 6.6803 6.8137 6.8137 6.8155 6.8155 6.8863 6.8863 7.0880 7.0880 7.4802 7.4802 7.5322 7.5322 7.6712 7.6712 8.0901 8.0901 13.8679 13.8679 15.4804 15.4804 16.3606 16.3606 16.9353 16.9353 17.2043 17.2043 17.8144 17.8144 18.3362 18.3362 18.3478 18.3478 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 4631 PWs) bands (ev): -10.7278 -10.7278 -10.3412 -10.3412 -9.3883 -9.3883 -9.2225 -9.2225 -8.8903 -8.8903 -8.8521 -8.8521 -8.7061 -8.7061 -8.6805 -8.6805 2.0281 2.0281 2.1198 2.1198 2.3718 2.3718 2.5122 2.5122 2.6894 2.6894 3.0485 3.0485 3.1421 3.1421 3.1850 3.1850 3.3321 3.3321 3.6872 3.6872 3.7981 3.7981 3.8938 3.8938 3.9861 3.9861 4.1381 4.1381 4.2716 4.2716 4.2918 4.2918 4.6386 4.6386 4.8513 4.8513 5.0076 5.0076 5.0852 5.0852 5.3431 5.3431 5.6419 5.6419 5.9776 5.9776 6.0706 6.0706 6.4688 6.4688 6.5048 6.5048 6.5386 6.5386 6.6686 6.6686 6.7858 6.7858 6.8556 6.8556 7.2438 7.2438 7.4637 7.4637 7.5551 7.5551 7.7177 7.7177 14.9396 14.9396 15.4595 15.4595 16.7307 16.7307 17.1714 17.1714 18.0892 18.0892 18.9412 18.9412 19.1090 19.1090 19.2981 19.2981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 4638 PWs) bands (ev): -10.8213 -10.8213 -10.2864 -10.2864 -9.3972 -9.3972 -9.0191 -9.0191 -9.0061 -9.0061 -8.7870 -8.7870 -8.7762 -8.7762 -8.6834 -8.6834 1.9592 1.9592 2.0661 2.0661 2.2137 2.2137 2.3304 2.3304 2.7875 2.7875 2.9668 2.9668 2.9897 2.9897 3.1876 3.1876 3.5196 3.5196 3.5715 3.5715 3.7563 3.7563 3.8500 3.8500 3.9299 3.9299 4.0466 4.0466 4.3948 4.3948 4.4866 4.4866 4.5756 4.5756 4.8328 4.8328 5.1153 5.1153 5.3505 5.3505 5.4266 5.4266 5.5873 5.5873 5.8228 5.8228 6.3839 6.3839 6.4477 6.4477 6.5059 6.5059 6.6441 6.6441 6.7222 6.7222 6.7447 6.7447 6.7677 6.7677 7.3173 7.3173 7.5282 7.5282 7.5624 7.5624 7.9237 7.9237 14.7691 14.7691 15.1710 15.1710 16.6158 16.6158 17.2952 17.2952 17.6904 17.6904 18.8047 18.8047 19.3879 19.3879 19.4094 19.4094 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 4631 PWs) bands (ev): -10.7278 -10.7278 -10.3412 -10.3412 -9.3883 -9.3883 -9.2225 -9.2225 -8.8903 -8.8903 -8.8521 -8.8521 -8.7061 -8.7061 -8.6805 -8.6805 2.0281 2.0281 2.1198 2.1198 2.3718 2.3718 2.5122 2.5122 2.6894 2.6894 3.0485 3.0485 3.1421 3.1421 3.1850 3.1850 3.3321 3.3321 3.6872 3.6872 3.7981 3.7981 3.8938 3.8938 3.9861 3.9861 4.1381 4.1381 4.2716 4.2716 4.2918 4.2918 4.6386 4.6386 4.8513 4.8513 5.0076 5.0076 5.0852 5.0852 5.3431 5.3431 5.6419 5.6419 5.9776 5.9776 6.0706 6.0706 6.4688 6.4688 6.5048 6.5048 6.5386 6.5386 6.6686 6.6686 6.7858 6.7858 6.8556 6.8556 7.2438 7.2438 7.4637 7.4637 7.5551 7.5551 7.7177 7.7177 14.9396 14.9396 15.4595 15.4595 16.7307 16.7307 17.1714 17.1714 18.0892 18.0892 18.9412 18.9412 19.1090 19.1090 19.2981 19.2981 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 4664 PWs) bands (ev): -10.5967 -10.5967 -10.4694 -10.4694 -9.3797 -9.3797 -9.1426 -9.1426 -9.0586 -9.0586 -8.8714 -8.8714 -8.6595 -8.6595 -8.6511 -8.6511 2.0963 2.0963 2.1321 2.1321 2.4253 2.4253 2.6131 2.6131 2.8477 2.8477 2.9177 2.9177 3.1429 3.1429 3.2616 3.2616 3.4383 3.4383 3.5288 3.5288 3.7164 3.7164 3.9645 3.9645 4.1241 4.1241 4.1450 4.1450 4.2166 4.2166 4.3968 4.3968 4.4575 4.4575 4.7849 4.7849 5.1563 5.1563 5.3021 5.3021 5.4530 5.4530 5.5063 5.5063 5.5490 5.5490 5.9005 5.9005 6.1718 6.1718 6.1925 6.1925 6.6497 6.6497 6.7472 6.7472 6.9877 6.9877 7.0096 7.0096 7.3281 7.3281 7.3452 7.3452 7.4242 7.4242 7.7642 7.7642 15.2325 15.2325 15.2932 15.2932 16.8336 16.8336 17.3459 17.3459 18.4325 18.4325 18.4547 18.4547 19.0137 19.0137 19.5360 19.5360 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.8233 ev ! total energy = -577.55883881 Ry Harris-Foulkes estimate = -577.55883881 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -191.71096189 Ry hartree contribution = 175.04247996 Ry xc contribution = -166.78713680 Ry ewald contribution = -394.10322008 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file Al2ZnO4.save init_run : 2.24s CPU 2.34s WALL ( 1 calls) electrons : 97.53s CPU 98.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.90s CPU 1.94s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 82.94s CPU 83.90s WALL ( 16 calls) sum_band : 12.71s CPU 12.85s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.09s CPU 0.09s WALL ( 17 calls) newd : 1.76s CPU 1.79s WALL ( 17 calls) mix_rho : 0.06s CPU 0.06s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.23s WALL ( 627 calls) cegterg : 79.98s CPU 80.79s WALL ( 304 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.42s WALL ( 304 calls) addusdens : 1.00s CPU 1.02s WALL ( 16 calls) Called by *egterg: h_psi : 48.83s CPU 49.37s WALL ( 1250 calls) s_psi : 4.93s CPU 5.01s WALL ( 1250 calls) g_psi : 0.09s CPU 0.08s WALL ( 927 calls) cdiaghg : 20.10s CPU 20.35s WALL ( 1231 calls) cegterg:over : 2.92s CPU 2.97s WALL ( 927 calls) cegterg:upda : 2.08s CPU 2.08s WALL ( 927 calls) cegterg:last : 0.82s CPU 0.83s WALL ( 304 calls) cdiaghg:chol : 1.33s CPU 1.23s WALL ( 1231 calls) cdiaghg:inve : 0.83s CPU 0.91s WALL ( 1231 calls) cdiaghg:para : 1.53s CPU 1.59s WALL ( 2462 calls) Called by h_psi: h_psi:vloc : 37.75s CPU 38.24s WALL ( 1250 calls) h_psi:vnl : 10.97s CPU 10.97s WALL ( 1250 calls) add_vuspsi : 5.88s CPU 5.81s WALL ( 1250 calls) General routines calbec : 6.92s CPU 7.02s WALL ( 1554 calls) fft : 0.18s CPU 0.18s WALL ( 511 calls) ffts : 0.01s CPU 0.03s WALL ( 132 calls) fftw : 41.28s CPU 41.88s WALL ( 400988 calls) interpolate : 0.06s CPU 0.08s WALL ( 132 calls) Parallel routines fft_scatter : 13.91s CPU 14.35s WALL ( 401631 calls) PWSCF : 1m43.44s CPU 1m45.83s WALL This run was terminated on: 18:30:21 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=