Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:30:31 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 36 10 1548 838 128 Max 56 37 11 1553 848 133 Sum 1969 1303 379 55747 30305 4681 bravais-lattice index = 14 lattice parameter (alat) = 10.1854 a.u. unit-cell volume = 720.8213 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 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)= 10.185434 celldm(2)= 1.000000 celldm(3)= 0.787696 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.787696 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.269526 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ca 10.00 40.07800 Ca( 1.00) Zn 12.00 65.40900 Zn( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 15 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 0.2539052), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5078104), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2539052), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5078104), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2539052), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5078104), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2539052), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5078104), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2539052), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5078104), wk = 0.0960000 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 = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 55747 G-vectors FFT dimensions: ( 54, 54, 45) Smooth grid: 30305 G-vectors FFT dimensions: ( 45, 45, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 232, 84) NL pseudopotentials 0.36 Mb ( 116, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1549) G-vector shells 0.01 Mb ( 737) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 232, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.52 Mb ( 204, 2, 84) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 69.97805, renormalised to 70.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 38.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.97E-05, avg # of iterations = 7.8 total cpu time spent up to now is 12.7 secs total energy = -816.78079529 Ry Harris-Foulkes estimate = -816.78395305 Ry estimated scf accuracy < 0.01779334 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-05, avg # of iterations = 3.7 total cpu time spent up to now is 15.7 secs total energy = -816.78212235 Ry Harris-Foulkes estimate = -816.78590394 Ry estimated scf accuracy < 0.00673667 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-06, avg # of iterations = 4.4 total cpu time spent up to now is 19.3 secs total energy = -816.78410321 Ry Harris-Foulkes estimate = -816.78503382 Ry estimated scf accuracy < 0.00232387 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-06, avg # of iterations = 2.3 total cpu time spent up to now is 22.0 secs total energy = -816.78458516 Ry Harris-Foulkes estimate = -816.78461025 Ry estimated scf accuracy < 0.00009298 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 4.3 total cpu time spent up to now is 25.5 secs total energy = -816.78461593 Ry Harris-Foulkes estimate = -816.78462365 Ry estimated scf accuracy < 0.00001458 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 3.9 total cpu time spent up to now is 28.7 secs total energy = -816.78461911 Ry Harris-Foulkes estimate = -816.78462024 Ry estimated scf accuracy < 0.00000220 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-09, avg # of iterations = 3.0 total cpu time spent up to now is 31.6 secs total energy = -816.78461973 Ry Harris-Foulkes estimate = -816.78461980 Ry estimated scf accuracy < 0.00000020 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-10, avg # of iterations = 2.5 total cpu time spent up to now is 34.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3761 PWs) bands (ev): -31.3193 -31.3193 -12.5992 -12.5992 -12.2356 -12.2356 -12.2077 -12.2077 0.2474 0.2474 1.6874 1.6874 1.9087 1.9087 1.9162 1.9162 1.9613 1.9613 1.9636 1.9636 2.0203 2.0203 2.0994 2.0994 2.1400 2.1400 2.2494 2.2494 2.2559 2.2559 2.2799 2.2799 2.4646 2.4646 2.5398 2.5398 2.6181 2.6181 2.6468 2.6468 2.6951 2.6951 2.7184 2.7184 2.7279 2.7279 2.8382 2.8382 2.8685 2.8685 2.8872 2.8872 2.9798 2.9798 3.0920 3.0920 3.2091 3.2091 3.2268 3.2268 6.3196 6.3196 7.4905 7.4905 7.5300 7.5300 8.5955 8.5955 9.3149 9.3149 9.3446 9.3446 9.8208 9.8208 12.6555 12.6555 13.2783 13.2783 13.2838 13.2838 14.2619 14.2619 14.2723 14.2723 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 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 0.2539 ( 3767 PWs) bands (ev): -31.3188 -31.3188 -12.6019 -12.6019 -12.2345 -12.2345 -12.2161 -12.2161 0.5605 0.5605 1.7195 1.7195 1.7999 1.7999 1.9411 1.9411 1.9532 1.9532 1.9797 1.9797 1.9945 1.9945 2.0234 2.0234 2.0737 2.0737 2.2439 2.2439 2.2467 2.2467 2.4956 2.4956 2.4996 2.4996 2.5153 2.5153 2.6347 2.6347 2.6697 2.6697 2.7374 2.7374 2.7444 2.7444 2.8223 2.8223 2.8678 2.8678 2.8736 2.8736 2.9749 2.9749 3.0040 3.0040 3.0157 3.0157 3.1042 3.1042 3.1871 3.1871 6.2838 6.2838 6.5866 6.5866 7.7359 7.7359 7.7766 7.7766 9.4245 9.4245 9.4553 9.4553 11.5704 11.5704 12.4232 12.4232 12.6981 12.6981 12.7186 12.7186 13.1810 13.1810 13.2002 13.2002 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 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 0.5078 ( 3768 PWs) bands (ev): -31.3179 -31.3179 -12.6065 -12.6065 -12.2325 -12.2325 -12.2293 -12.2293 1.2220 1.2220 1.5163 1.5163 1.7946 1.7946 1.8239 1.8239 2.0939 2.0939 2.1239 2.1239 2.1297 2.1297 2.1328 2.1328 2.2219 2.2219 2.2300 2.2300 2.2922 2.2922 2.4416 2.4416 2.4902 2.4902 2.5701 2.5701 2.6043 2.6043 2.7034 2.7034 2.7211 2.7211 2.7532 2.7532 2.8111 2.8111 2.8310 2.8310 2.9393 2.9393 2.9587 2.9587 2.9830 2.9830 3.1264 3.1264 3.1657 3.1657 3.1682 3.1682 3.9325 3.9325 7.2839 7.2839 8.4055 8.4055 8.4507 8.4507 9.5945 9.5945 9.6279 9.6279 10.2910 10.2910 10.7799 10.7799 10.8064 10.8064 13.1024 13.1024 13.1538 13.1538 13.1640 13.1640 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 0.9966 0.9966 0.9617 0.9617 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 0.2309-0.0000 ( 3795 PWs) bands (ev): -31.3193 -31.3193 -12.6002 -12.6002 -12.2373 -12.2373 -12.2081 -12.2081 0.4692 0.4692 1.7636 1.7636 1.9184 1.9184 1.9400 1.9400 1.9755 1.9755 1.9778 1.9778 2.0380 2.0380 2.0751 2.0751 2.1346 2.1346 2.1830 2.1830 2.2863 2.2863 2.3416 2.3416 2.4188 2.4188 2.5426 2.5426 2.6286 2.6286 2.6792 2.6792 2.7059 2.7059 2.7343 2.7343 2.7455 2.7455 2.8257 2.8257 2.8551 2.8551 2.8738 2.8738 2.9602 2.9602 3.0243 3.0243 3.1318 3.1318 3.1999 3.1999 5.0003 5.0003 7.1323 7.1323 8.0305 8.0305 8.8410 8.8410 9.6616 9.6616 10.0720 10.0720 10.3826 10.3826 12.9491 12.9491 13.0832 13.0832 13.1235 13.1235 13.6897 13.6897 14.1573 14.1573 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 0.6789 0.6789 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 0.2539 ( 3776 PWs) bands (ev): -31.3187 -31.3187 -12.6027 -12.6027 -12.2359 -12.2359 -12.2163 -12.2163 0.7638 0.7638 1.7166 1.7166 1.8660 1.8660 1.9574 1.9574 1.9786 1.9786 1.9937 1.9937 2.0102 2.0102 2.0595 2.0595 2.1033 2.1033 2.2340 2.2340 2.2883 2.2883 2.4856 2.4856 2.5108 2.5108 2.5268 2.5268 2.5787 2.5787 2.6517 2.6517 2.7183 2.7183 2.7634 2.7634 2.8020 2.8020 2.8514 2.8514 2.8840 2.8840 2.9402 2.9402 2.9621 2.9621 3.0091 3.0091 3.0616 3.0616 3.1355 3.1355 5.2548 5.2548 6.5620 6.5620 7.4072 7.4072 8.3175 8.3175 9.6868 9.6868 10.0893 10.0893 11.0884 11.0884 12.0671 12.0671 12.4723 12.4723 12.9616 12.9616 13.5078 13.5078 14.3602 14.3602 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 0.2493 0.2493 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 0.5078 ( 3804 PWs) bands (ev): -31.3179 -31.3179 -12.6072 -12.6072 -12.2339 -12.2339 -12.2294 -12.2294 1.3696 1.3696 1.5572 1.5572 1.8246 1.8246 1.8583 1.8583 2.0573 2.0573 2.1012 2.1012 2.1478 2.1478 2.1692 2.1692 2.1947 2.1947 2.2270 2.2270 2.3552 2.3552 2.4703 2.4703 2.4965 2.4965 2.5788 2.5788 2.6183 2.6183 2.6890 2.6890 2.7185 2.7185 2.7420 2.7420 2.7698 2.7698 2.8160 2.8160 2.9215 2.9215 2.9387 2.9387 2.9905 2.9905 3.0710 3.0710 3.1010 3.1010 3.1535 3.1535 4.2608 4.2608 6.1125 6.1125 7.9717 7.9717 8.2314 8.2314 9.0251 9.0251 9.4832 9.4832 11.1881 11.1881 11.6399 11.6399 12.0136 12.0136 12.8947 12.8947 12.9235 12.9235 13.4410 13.4410 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 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 0.4619-0.0000 ( 3795 PWs) bands (ev): -31.3192 -31.3192 -12.6018 -12.6018 -12.2397 -12.2397 -12.2086 -12.2086 0.9758 0.9758 1.8372 1.8372 1.9047 1.9047 1.9228 1.9228 1.9816 1.9816 2.0116 2.0116 2.0347 2.0347 2.0627 2.0627 2.1133 2.1133 2.1573 2.1573 2.3701 2.3701 2.3814 2.3814 2.5416 2.5416 2.5866 2.5866 2.6610 2.6610 2.7060 2.7060 2.7214 2.7214 2.7432 2.7432 2.8000 2.8000 2.8147 2.8147 2.8410 2.8410 2.8646 2.8646 2.8706 2.8706 2.9174 2.9174 2.9618 2.9618 3.1876 3.1876 3.6019 3.6019 6.7569 6.7569 7.5196 7.5196 9.4073 9.4073 10.8186 10.8186 11.2527 11.2527 11.7325 11.7325 11.9967 11.9967 12.7113 12.7113 12.8359 12.8359 13.0770 13.0770 14.4608 14.4608 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 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 0.2539 ( 3814 PWs) bands (ev): -31.3187 -31.3187 -12.6041 -12.6041 -12.2383 -12.2383 -12.2168 -12.2168 1.1926 1.1926 1.6786 1.6786 1.9391 1.9391 1.9598 1.9598 2.0033 2.0033 2.0593 2.0593 2.0712 2.0712 2.1420 2.1420 2.1700 2.1700 2.2324 2.2324 2.3961 2.3961 2.4024 2.4024 2.4963 2.4963 2.5692 2.5692 2.6095 2.6095 2.6523 2.6523 2.6994 2.6994 2.7523 2.7523 2.7736 2.7736 2.8323 2.8323 2.8602 2.8602 2.8779 2.8779 2.9100 2.9100 2.9528 2.9528 3.0481 3.0481 3.1023 3.1023 3.8190 3.8190 7.0617 7.0617 7.2620 7.2620 7.8905 7.8905 8.9747 8.9747 11.1045 11.1045 11.9707 11.9707 12.0048 12.0048 12.7308 12.7308 13.7550 13.7550 14.2537 14.2537 14.3768 14.3768 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 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 0.5078 ( 3783 PWs) bands (ev): -31.3178 -31.3178 -12.6081 -12.6081 -12.2359 -12.2359 -12.2292 -12.2292 1.6117 1.6117 1.6552 1.6552 1.8870 1.8870 1.9488 1.9488 2.0260 2.0260 2.0757 2.0757 2.1277 2.1277 2.1439 2.1439 2.2145 2.2145 2.2249 2.2249 2.4193 2.4193 2.4984 2.4984 2.5251 2.5251 2.5678 2.5678 2.6209 2.6209 2.6493 2.6493 2.6877 2.6877 2.7309 2.7309 2.7879 2.7879 2.8112 2.8112 2.8481 2.8481 2.8840 2.8840 2.9269 2.9269 2.9922 2.9922 3.1430 3.1430 3.3591 3.3591 4.7020 4.7020 5.0342 5.0342 6.6464 6.6464 7.9797 7.9797 8.8006 8.8006 9.4876 9.4876 11.2002 11.2002 12.3165 12.3165 13.3063 13.3063 13.5540 13.5540 13.9657 13.9657 14.2552 14.2552 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 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 ( 3803 PWs) bands (ev): -31.3192 -31.3192 -12.6015 -12.6015 -12.2393 -12.2393 -12.2085 -12.2085 0.8492 0.8492 1.8695 1.8695 1.8947 1.8947 1.9512 1.9512 1.9594 1.9594 1.9855 1.9855 2.0280 2.0280 2.0659 2.0659 2.1271 2.1271 2.1606 2.1606 2.2912 2.2912 2.4218 2.4218 2.4975 2.4975 2.5695 2.5695 2.6503 2.6503 2.6887 2.6887 2.7347 2.7347 2.7361 2.7361 2.7794 2.7794 2.8090 2.8090 2.8393 2.8393 2.8638 2.8638 2.8902 2.8902 2.9422 2.9422 2.9951 2.9951 3.1879 3.1879 4.0647 4.0647 6.0496 6.0496 9.1410 9.1410 9.2875 9.2875 9.4983 9.4983 10.8819 10.8819 11.7354 11.7354 11.9003 11.9003 12.6689 12.6689 13.4061 13.4061 13.4917 13.4917 14.0622 14.0622 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 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 0.2539 ( 3803 PWs) bands (ev): -31.3187 -31.3187 -12.6038 -12.6038 -12.2378 -12.2378 -12.2167 -12.2167 1.0948 1.0948 1.6952 1.6952 1.9092 1.9092 1.9607 1.9607 1.9979 1.9979 2.0343 2.0343 2.0877 2.0877 2.1141 2.1141 2.1566 2.1566 2.2294 2.2294 2.3663 2.3663 2.4304 2.4304 2.4882 2.4882 2.5440 2.5440 2.5910 2.5910 2.6652 2.6652 2.6991 2.6991 2.7534 2.7534 2.7662 2.7662 2.8415 2.8415 2.8684 2.8684 2.8840 2.8840 2.9149 2.9149 2.9841 2.9841 3.0186 3.0186 3.1061 3.1061 4.2745 4.2745 6.4013 6.4013 7.0732 7.0732 9.3371 9.3371 9.4050 9.4050 9.7602 9.7602 11.4802 11.4802 12.6095 12.6095 12.6997 12.6997 13.0520 13.0520 13.9632 13.9632 14.1282 14.1282 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 0.0015 0.0015 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 0.5078 ( 3790 PWs) bands (ev): -31.3178 -31.3178 -12.6079 -12.6079 -12.2354 -12.2354 -12.2294 -12.2294 1.5855 1.5855 1.6291 1.6291 1.8730 1.8730 1.9084 1.9084 2.0321 2.0321 2.0783 2.0783 2.1205 2.1205 2.1576 2.1576 2.1955 2.1955 2.2396 2.2396 2.3941 2.3941 2.4816 2.4816 2.5478 2.5478 2.5730 2.5730 2.6101 2.6101 2.6598 2.6598 2.7009 2.7009 2.7420 2.7420 2.7609 2.7609 2.8108 2.8108 2.8519 2.8519 2.9142 2.9142 2.9637 2.9637 3.0592 3.0592 3.0926 3.0926 3.2408 3.2408 4.8104 4.8104 5.1028 5.1028 7.0495 7.0495 7.4224 7.4224 9.0087 9.0087 9.9897 9.9897 11.3607 11.3607 12.2445 12.2445 12.4978 12.4978 13.3401 13.3401 13.7727 13.7727 14.2879 14.2879 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 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 0.5774-0.0000 ( 3819 PWs) bands (ev): -31.3192 -31.3192 -12.6023 -12.6023 -12.2405 -12.2405 -12.2089 -12.2089 1.2478 1.2478 1.6556 1.6556 1.9277 1.9277 1.9510 1.9510 1.9921 1.9921 2.0073 2.0073 2.0340 2.0340 2.0619 2.0619 2.0966 2.0966 2.1396 2.1396 2.3822 2.3822 2.4696 2.4696 2.5738 2.5738 2.6434 2.6434 2.6611 2.6611 2.6814 2.6814 2.7206 2.7206 2.7412 2.7412 2.7750 2.7750 2.7966 2.7966 2.8302 2.8302 2.8474 2.8474 2.8710 2.8710 2.9088 2.9088 3.1009 3.1009 3.1833 3.1833 3.3365 3.3365 5.5153 5.5153 9.0964 9.0964 9.8225 9.8225 10.8567 10.8567 10.8746 10.8746 11.0975 11.0975 11.9753 11.9753 12.3726 12.3726 13.6007 13.6007 13.8768 13.8768 14.1413 14.1414 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 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 0.0000 0.0000 k = 0.2000 0.5774 0.2539 ( 3809 PWs) bands (ev): -31.3187 -31.3187 -12.6045 -12.6045 -12.2389 -12.2389 -12.2170 -12.2170 1.3981 1.3981 1.6287 1.6287 1.9216 1.9216 1.9697 1.9697 2.0012 2.0012 2.0517 2.0517 2.1246 2.1246 2.1544 2.1544 2.1870 2.1870 2.2275 2.2275 2.3952 2.3952 2.4330 2.4330 2.4725 2.4725 2.5580 2.5580 2.6063 2.6063 2.6471 2.6471 2.6893 2.6893 2.7219 2.7219 2.7907 2.7907 2.8150 2.8150 2.8429 2.8429 2.8901 2.8901 2.9295 2.9295 3.0100 3.0100 3.0958 3.0958 3.1599 3.1599 3.5007 3.5007 5.9091 5.9091 7.7220 7.7220 8.4815 8.4815 9.4315 9.4315 10.6579 10.6579 11.2015 11.2015 12.8050 12.8050 13.3972 13.3972 13.4480 13.4480 14.1912 14.1912 14.4320 14.4320 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 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 0.5078 ( 3797 PWs) bands (ev): -31.3178 -31.3178 -12.6084 -12.6084 -12.2363 -12.2363 -12.2295 -12.2295 1.6967 1.6967 1.7200 1.7200 1.8991 1.8991 2.0021 2.0021 2.0066 2.0066 2.0734 2.0734 2.0977 2.0977 2.1165 2.1165 2.2002 2.2002 2.2610 2.2610 2.3280 2.3280 2.4777 2.4777 2.5020 2.5020 2.5841 2.5841 2.6316 2.6316 2.6556 2.6556 2.6925 2.6925 2.7518 2.7518 2.7873 2.7873 2.8282 2.8282 2.8458 2.8458 2.8907 2.8907 2.9129 2.9129 2.9614 2.9614 3.0784 3.0784 3.7030 3.7030 4.2913 4.2913 5.5048 5.5048 6.1923 6.1923 7.0225 7.0225 8.7746 8.7746 10.3101 10.3101 11.9449 11.9449 12.0059 12.0059 12.8699 12.8699 13.6537 13.6537 14.3979 14.3979 15.0206 15.0207 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 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 9.6718 ev ! total energy = -816.78461978 Ry Harris-Foulkes estimate = -816.78461978 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -383.30161340 Ry hartree contribution = 274.65919987 Ry xc contribution = -248.01916095 Ry ewald contribution = -460.12286908 Ry smearing contrib. (-TS) = -0.00017622 Ry convergence has been achieved in 8 iterations Writing output data file CaZn5.save init_run : 1.04s CPU 1.36s WALL ( 1 calls) electrons : 29.63s CPU 31.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.80s CPU 0.93s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 25.46s CPU 26.59s WALL ( 9 calls) sum_band : 3.36s CPU 3.46s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.77s CPU 0.80s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 285 calls) cegterg : 24.51s CPU 24.95s WALL ( 135 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.93s WALL ( 135 calls) addusdens : 0.38s CPU 0.39s WALL ( 9 calls) Called by *egterg: h_psi : 11.74s CPU 11.94s WALL ( 728 calls) s_psi : 1.28s CPU 1.36s WALL ( 728 calls) g_psi : 0.04s CPU 0.03s WALL ( 578 calls) cdiaghg : 9.64s CPU 9.78s WALL ( 698 calls) cegterg:over : 0.96s CPU 0.95s WALL ( 578 calls) cegterg:upda : 0.74s CPU 0.76s WALL ( 578 calls) cegterg:last : 0.18s CPU 0.24s WALL ( 136 calls) cdiaghg:chol : 0.56s CPU 0.58s WALL ( 698 calls) cdiaghg:inve : 0.38s CPU 0.41s WALL ( 698 calls) cdiaghg:para : 0.75s CPU 0.76s WALL ( 1396 calls) Called by h_psi: h_psi:vloc : 8.93s CPU 9.09s WALL ( 728 calls) h_psi:vnl : 2.77s CPU 2.81s WALL ( 728 calls) add_vuspsi : 1.54s CPU 1.58s WALL ( 728 calls) General routines calbec : 1.60s CPU 1.62s WALL ( 863 calls) fft : 0.08s CPU 0.08s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 9.67s CPU 9.85s WALL ( 159012 calls) interpolate : 0.03s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.20s CPU 4.17s WALL ( 159357 calls) PWSCF : 33.37s CPU 37.38s WALL This run was terminated on: 16:31: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=