Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 70 43 12 2323 1123 171 Max 71 44 13 2327 1138 175 Sum 2527 1555 439 83659 40677 6183 bravais-lattice index = 14 lattice parameter (alat) = 10.6284 a.u. unit-cell volume = 848.9718 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 82.00 number of Kohn-Sham states= 98 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)= 10.628438 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 PseudoPot. # 4 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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) Mo 14.00 95.94000 Mo( 1.00) Zn 12.00 65.40900 Zn( 1.00) Sr 10.00 87.62000 Sr( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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: 83659 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 40677 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 294, 98) NL pseudopotentials 0.49 Mb ( 147, 220) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2325) G-vector shells 0.00 Mb ( 559) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 294, 392) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 0.66 Mb ( 220, 2, 98) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 81.98048, renormalised to 82.00000 Starting wfc are 118 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 66.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 11.3 secs total energy = -620.77907930 Ry Harris-Foulkes estimate = -624.12725299 Ry estimated scf accuracy < 4.23347272 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 5.1 total cpu time spent up to now is 20.0 secs total energy = -618.96040032 Ry Harris-Foulkes estimate = -629.24903149 Ry estimated scf accuracy < 34.48928207 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-03, avg # of iterations = 3.8 total cpu time spent up to now is 26.2 secs total energy = -623.42747645 Ry Harris-Foulkes estimate = -623.82093697 Ry estimated scf accuracy < 1.13296674 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 2.5 total cpu time spent up to now is 30.6 secs total energy = -623.47275853 Ry Harris-Foulkes estimate = -623.52525683 Ry estimated scf accuracy < 0.16434811 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 5.4 total cpu time spent up to now is 38.9 secs total energy = -623.55559446 Ry Harris-Foulkes estimate = -623.56661748 Ry estimated scf accuracy < 0.03471985 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.23E-05, avg # of iterations = 2.0 total cpu time spent up to now is 43.0 secs total energy = -623.55215717 Ry Harris-Foulkes estimate = -623.55773255 Ry estimated scf accuracy < 0.00972152 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 5.4 total cpu time spent up to now is 51.4 secs total energy = -623.55608155 Ry Harris-Foulkes estimate = -623.55812849 Ry estimated scf accuracy < 0.00378055 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-06, avg # of iterations = 3.7 total cpu time spent up to now is 57.1 secs total energy = -623.55690286 Ry Harris-Foulkes estimate = -623.55692411 Ry estimated scf accuracy < 0.00007017 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-08, avg # of iterations = 5.1 total cpu time spent up to now is 64.8 secs total energy = -623.55696510 Ry Harris-Foulkes estimate = -623.55697294 Ry estimated scf accuracy < 0.00001403 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-08, avg # of iterations = 3.0 total cpu time spent up to now is 70.5 secs total energy = -623.55696776 Ry Harris-Foulkes estimate = -623.55696901 Ry estimated scf accuracy < 0.00000269 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-09, avg # of iterations = 2.7 total cpu time spent up to now is 74.9 secs total energy = -623.55696786 Ry Harris-Foulkes estimate = -623.55696802 Ry estimated scf accuracy < 0.00000038 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.61E-10, avg # of iterations = 4.1 total cpu time spent up to now is 81.7 secs total energy = -623.55696823 Ry Harris-Foulkes estimate = -623.55696825 Ry estimated scf accuracy < 0.00000013 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 1.1 total cpu time spent up to now is 85.5 secs total energy = -623.55696818 Ry Harris-Foulkes estimate = -623.55696823 Ry estimated scf accuracy < 0.00000008 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.79E-11, avg # of iterations = 3.4 total cpu time spent up to now is 91.9 secs total energy = -623.55696821 Ry Harris-Foulkes estimate = -623.55696822 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 2.7 total cpu time spent up to now is 96.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5029 PWs) bands (ev): -52.5168 -52.5168 -28.2733 -28.2733 -25.7743 -25.7743 -25.7743 -25.7743 -23.4481 -23.4481 -23.4016 -23.4016 -8.0252 -8.0252 -7.0164 -7.0164 -7.0164 -7.0164 -6.7950 -6.7950 -6.7262 -6.7262 -6.7262 -6.7262 -6.3908 -6.3908 -6.2049 -6.2049 -5.2924 -5.2924 -5.2924 -5.2924 -5.0634 -5.0634 -5.0634 -5.0634 3.7318 3.7318 4.0238 4.0238 4.0238 4.0238 4.9208 4.9208 4.9208 4.9208 4.9466 4.9466 6.1414 6.1414 6.2960 6.2960 6.2960 6.2960 6.4319 6.4319 6.4319 6.4319 6.5667 6.5667 7.8651 7.8651 7.8651 7.8651 8.3283 8.3283 8.3283 8.3283 8.3444 8.3444 8.8571 8.8571 8.9291 8.9291 8.9291 8.9291 9.4145 9.4145 9.4331 9.4331 9.4331 9.4331 11.3901 11.3901 11.3901 11.3901 11.5061 11.5061 14.8481 14.8481 14.8481 14.8481 14.9953 14.9953 16.1407 16.1407 16.1421 16.1453 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 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 ( 5047 PWs) bands (ev): -52.5169 -52.5169 -28.2734 -28.2734 -25.7748 -25.7748 -25.7743 -25.7743 -23.4427 -23.4427 -23.4056 -23.4056 -8.0046 -8.0046 -7.1320 -7.1320 -7.1059 -7.1059 -7.0712 -7.0712 -6.7880 -6.7880 -6.6958 -6.6958 -6.1860 -6.1860 -6.1159 -6.1159 -5.2151 -5.2151 -5.1190 -5.1190 -5.0383 -5.0383 -4.9845 -4.9845 4.0093 4.0093 4.1515 4.1515 4.1559 4.1559 4.9019 4.9019 4.9958 4.9958 5.0309 5.0309 5.7210 5.7210 5.8753 5.8753 5.8840 5.8840 6.2898 6.2898 6.3820 6.3820 6.5514 6.5514 7.8787 7.8787 7.9331 7.9331 8.1487 8.1487 8.1695 8.1695 8.3725 8.3725 8.4270 8.4270 9.1503 9.1503 9.1658 9.1658 9.2777 9.2777 9.3130 9.3130 9.3138 9.3138 11.4475 11.4475 11.5070 11.5070 11.6051 11.6051 15.2958 15.2958 15.2997 15.2997 15.6102 15.6102 15.9650 15.9650 15.9670 15.9670 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 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 ( 5054 PWs) bands (ev): -52.5170 -52.5170 -28.2736 -28.2736 -25.7756 -25.7756 -25.7744 -25.7744 -23.4299 -23.4299 -23.4160 -23.4160 -7.8810 -7.8810 -7.5275 -7.5275 -7.2588 -7.2588 -7.2161 -7.2161 -6.8158 -6.8158 -6.6760 -6.6760 -6.0396 -6.0396 -5.9533 -5.9533 -5.0828 -5.0828 -5.0096 -5.0096 -4.8820 -4.8820 -4.8535 -4.8535 4.5035 4.5035 4.5431 4.5431 4.5777 4.5777 5.0415 5.0415 5.1008 5.1008 5.1200 5.1200 5.2292 5.2292 5.2750 5.2750 5.3089 5.3089 5.8869 5.8869 5.9339 5.9339 6.2553 6.2553 7.6188 7.6188 7.9270 7.9270 7.9278 7.9278 8.1335 8.1335 8.1597 8.1597 8.6743 8.6743 8.6786 8.6786 8.6985 8.6985 9.0319 9.0319 9.8084 9.8084 9.8473 9.8473 11.4891 11.4891 11.6262 11.6262 11.7102 11.7102 15.5891 15.5891 15.5929 15.5929 16.2759 16.2759 16.2944 16.2944 16.5538 16.5538 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 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 ( 5047 PWs) bands (ev): -52.5169 -52.5169 -28.2734 -28.2734 -25.7748 -25.7748 -25.7743 -25.7743 -23.4427 -23.4427 -23.4056 -23.4056 -8.0046 -8.0046 -7.1320 -7.1320 -7.1059 -7.1059 -7.0712 -7.0712 -6.7880 -6.7880 -6.6958 -6.6958 -6.1860 -6.1860 -6.1159 -6.1159 -5.2151 -5.2151 -5.1190 -5.1190 -5.0383 -5.0383 -4.9845 -4.9845 4.0093 4.0093 4.1515 4.1515 4.1559 4.1559 4.9019 4.9019 4.9958 4.9958 5.0309 5.0309 5.7210 5.7210 5.8753 5.8753 5.8840 5.8840 6.2898 6.2898 6.3820 6.3820 6.5514 6.5514 7.8787 7.8787 7.9331 7.9331 8.1487 8.1487 8.1695 8.1695 8.3725 8.3725 8.4270 8.4270 9.1503 9.1503 9.1658 9.1658 9.2777 9.2777 9.3130 9.3130 9.3138 9.3138 11.4475 11.4475 11.5070 11.5070 11.6051 11.6051 15.2958 15.2958 15.2997 15.2997 15.6102 15.6102 15.9650 15.9650 15.9670 15.9670 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 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 ( 5045 PWs) bands (ev): -52.5169 -52.5169 -28.2735 -28.2735 -25.7749 -25.7749 -25.7744 -25.7744 -23.4413 -23.4413 -23.4064 -23.4064 -8.0364 -8.0364 -7.2137 -7.2137 -7.0054 -7.0054 -7.0000 -7.0000 -6.9200 -6.9200 -6.7620 -6.7620 -6.1123 -6.1123 -6.1101 -6.1101 -5.1515 -5.1515 -5.0972 -5.0972 -5.0492 -5.0492 -4.9390 -4.9390 3.7868 3.7868 4.0200 4.0200 4.6543 4.6543 4.7584 4.7584 5.0557 5.0557 5.1035 5.1035 5.2123 5.2123 6.0039 6.0039 6.0763 6.0763 6.4039 6.4039 6.4714 6.4714 6.5610 6.5610 7.6471 7.6471 7.8603 7.8603 8.0608 8.0608 8.2760 8.2760 8.3020 8.3020 8.6950 8.6950 8.7326 8.7326 9.0605 9.0605 9.0826 9.0826 9.3381 9.3381 9.3997 9.3997 11.3643 11.3643 11.6454 11.6454 11.7330 11.7330 15.2937 15.2937 15.4070 15.4070 15.4399 15.4399 15.9401 15.9401 16.4165 16.4165 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 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 ( 5066 PWs) bands (ev): -52.5171 -52.5171 -28.2736 -28.2736 -25.7755 -25.7755 -25.7746 -25.7746 -23.4324 -23.4324 -23.4133 -23.4133 -8.0145 -8.0145 -7.4661 -7.4661 -7.1852 -7.1852 -7.1074 -7.1074 -6.8842 -6.8842 -6.7414 -6.7414 -6.0152 -6.0152 -5.9655 -5.9655 -5.0355 -5.0355 -5.0108 -5.0108 -4.8985 -4.8985 -4.8351 -4.8351 3.8775 3.8775 4.1458 4.1458 4.6038 4.6038 4.7211 4.7211 5.1922 5.1922 5.2912 5.2912 5.4569 5.4569 5.6988 5.6988 5.7789 5.7789 6.0638 6.0638 6.1444 6.1444 6.5207 6.5207 7.5240 7.5240 7.8470 7.8470 7.8855 7.8855 8.1390 8.1390 8.1804 8.1804 8.3762 8.3762 8.6664 8.6664 8.6872 8.6872 9.1721 9.1721 9.2331 9.2331 9.5771 9.5771 11.4321 11.4321 11.7977 11.7977 11.8919 11.8919 14.8846 14.8846 16.0775 16.0775 16.1742 16.1742 16.2242 16.2242 16.7737 16.7737 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 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 ( 5091 PWs) bands (ev): -52.5172 -52.5172 -28.2737 -28.2737 -25.7757 -25.7757 -25.7747 -25.7747 -23.4241 -23.4241 -23.4209 -23.4209 -7.8168 -7.8168 -7.7943 -7.7943 -7.2760 -7.2760 -7.0917 -7.0917 -6.8289 -6.8289 -6.7448 -6.7448 -5.9744 -5.9744 -5.9250 -5.9250 -5.0046 -5.0046 -4.9689 -4.9689 -4.8279 -4.8279 -4.8189 -4.8189 3.9318 3.9318 4.5188 4.5188 4.5974 4.5974 5.0095 5.0095 5.0560 5.0560 5.1886 5.1886 5.3132 5.3132 5.3848 5.3848 5.6222 5.6222 5.8831 5.8831 6.0647 6.0647 6.5699 6.5699 7.5190 7.5190 7.8724 7.8724 7.8938 7.8938 7.9573 7.9573 8.0682 8.0682 8.3143 8.3143 8.6328 8.6328 8.8054 8.8054 8.9061 8.9061 9.2958 9.2958 9.7831 9.7831 11.5551 11.5551 11.7559 11.7559 11.8849 11.8849 15.1263 15.1263 15.6099 15.6099 16.6502 16.6502 16.9720 16.9720 17.0024 17.0024 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 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 ( 5066 PWs) bands (ev): -52.5170 -52.5170 -28.2736 -28.2736 -25.7753 -25.7753 -25.7745 -25.7745 -23.4354 -23.4354 -23.4111 -23.4111 -7.9707 -7.9707 -7.4319 -7.4319 -7.2388 -7.2388 -6.9937 -6.9937 -6.9158 -6.9158 -6.6735 -6.6735 -6.0536 -6.0536 -6.0236 -6.0236 -5.1017 -5.1017 -5.0012 -5.0012 -4.9572 -4.9572 -4.8959 -4.8959 3.8828 3.8828 4.5390 4.5390 4.6629 4.6629 4.8562 4.8562 5.0704 5.0704 5.1277 5.1277 5.2004 5.2004 5.3009 5.3009 5.9014 5.9014 5.9921 5.9921 6.1747 6.1747 6.7457 6.7457 7.5672 7.5672 7.9132 7.9132 7.9531 7.9531 8.2043 8.2043 8.4672 8.4672 8.4907 8.4907 8.7334 8.7334 8.7566 8.7566 8.9878 8.9878 9.1515 9.1515 9.8440 9.8440 11.5530 11.5530 11.6211 11.6211 11.7360 11.7360 15.5319 15.5319 15.7095 15.7095 15.8608 15.8608 16.0069 16.0069 16.4227 16.4227 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 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 ( 5054 PWs) bands (ev): -52.5170 -52.5170 -28.2736 -28.2736 -25.7756 -25.7756 -25.7744 -25.7744 -23.4299 -23.4299 -23.4160 -23.4160 -7.8810 -7.8810 -7.5275 -7.5275 -7.2588 -7.2588 -7.2161 -7.2161 -6.8158 -6.8158 -6.6760 -6.6760 -6.0396 -6.0396 -5.9533 -5.9533 -5.0828 -5.0828 -5.0096 -5.0096 -4.8820 -4.8820 -4.8535 -4.8535 4.5035 4.5035 4.5431 4.5431 4.5777 4.5777 5.0415 5.0415 5.1008 5.1008 5.1200 5.1200 5.2292 5.2292 5.2750 5.2750 5.3089 5.3089 5.8869 5.8869 5.9339 5.9339 6.2553 6.2553 7.6188 7.6188 7.9270 7.9270 7.9278 7.9278 8.1335 8.1335 8.1597 8.1597 8.6743 8.6743 8.6786 8.6786 8.6985 8.6985 9.0319 9.0319 9.8084 9.8084 9.8473 9.8473 11.4891 11.4891 11.6262 11.6262 11.7102 11.7102 15.5891 15.5891 15.5929 15.5929 16.2759 16.2759 16.2944 16.2944 16.5538 16.5538 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 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 ( 5066 PWs) bands (ev): -52.5171 -52.5171 -28.2736 -28.2736 -25.7755 -25.7755 -25.7746 -25.7746 -23.4324 -23.4324 -23.4133 -23.4133 -8.0145 -8.0145 -7.4661 -7.4661 -7.1852 -7.1852 -7.1074 -7.1074 -6.8842 -6.8842 -6.7414 -6.7414 -6.0152 -6.0152 -5.9655 -5.9655 -5.0355 -5.0355 -5.0108 -5.0108 -4.8985 -4.8985 -4.8351 -4.8351 3.8775 3.8775 4.1458 4.1458 4.6038 4.6038 4.7211 4.7211 5.1922 5.1922 5.2912 5.2912 5.4569 5.4569 5.6988 5.6988 5.7789 5.7789 6.0638 6.0638 6.1444 6.1444 6.5207 6.5207 7.5240 7.5240 7.8470 7.8470 7.8855 7.8855 8.1390 8.1390 8.1804 8.1804 8.3762 8.3762 8.6664 8.6664 8.6872 8.6872 9.1721 9.1721 9.2331 9.2331 9.5771 9.5771 11.4321 11.4321 11.7977 11.7977 11.8919 11.8919 14.8846 14.8846 16.0775 16.0775 16.1742 16.1742 16.2242 16.2242 16.7737 16.7737 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 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 ( 5069 PWs) bands (ev): -52.5171 -52.5171 -28.2737 -28.2737 -25.7759 -25.7759 -25.7746 -25.7746 -23.4303 -23.4303 -23.4143 -23.4143 -8.1537 -8.1537 -7.3275 -7.3275 -7.2361 -7.2361 -7.0995 -7.0995 -6.9874 -6.9874 -6.7902 -6.7902 -6.0245 -6.0245 -5.8545 -5.8545 -5.0261 -5.0261 -4.9293 -4.9293 -4.8292 -4.8292 -4.7498 -4.7498 3.4692 3.4692 4.0128 4.0128 4.3218 4.3218 4.4534 4.4534 5.3100 5.3100 5.4005 5.4005 5.9254 5.9254 5.9736 5.9736 6.3307 6.3307 6.3317 6.3317 6.4014 6.4014 6.4094 6.4094 7.2335 7.2335 7.6727 7.6727 7.8607 7.8607 8.0110 8.0110 8.0113 8.0113 8.4229 8.4229 8.4665 8.4665 8.6475 8.6475 8.6945 8.6945 8.9525 8.9525 9.3555 9.3555 11.2951 11.2951 12.0559 12.0559 12.1477 12.1477 14.1640 14.1640 16.3907 16.3907 16.4367 16.4367 16.4400 16.4400 16.9568 16.9568 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 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 ( 5068 PWs) bands (ev): -52.5171 -52.5171 -28.2737 -28.2737 -25.7758 -25.7758 -25.7748 -25.7748 -23.4260 -23.4260 -23.4181 -23.4181 -8.0847 -8.0847 -7.6020 -7.6020 -7.2505 -7.2505 -6.9902 -6.9902 -6.8977 -6.8977 -6.8601 -6.8601 -5.9756 -5.9756 -5.8469 -5.8469 -4.9972 -4.9972 -4.9047 -4.9047 -4.7976 -4.7976 -4.7479 -4.7479 3.5155 3.5155 4.1406 4.1406 4.3129 4.3129 4.5758 4.5758 5.3014 5.3014 5.4124 5.4124 5.7205 5.7205 5.8345 5.8345 5.9192 5.9192 5.9484 5.9484 6.4722 6.4722 7.1027 7.1027 7.3808 7.3808 7.7100 7.7100 7.7736 7.7736 7.7870 7.7870 7.9789 7.9789 8.1719 8.1719 8.5614 8.5614 8.6106 8.6106 8.7069 8.7069 9.0917 9.0917 9.2126 9.2126 11.3987 11.3987 12.0304 12.0304 12.1320 12.1320 14.3267 14.3267 16.1134 16.1134 16.7551 16.7551 16.8546 16.8546 17.0862 17.0862 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 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 ( 5091 PWs) bands (ev): -52.5172 -52.5172 -28.2737 -28.2737 -25.7757 -25.7757 -25.7747 -25.7747 -23.4241 -23.4241 -23.4209 -23.4209 -7.8168 -7.8168 -7.7943 -7.7943 -7.2760 -7.2760 -7.0917 -7.0917 -6.8289 -6.8289 -6.7448 -6.7448 -5.9744 -5.9744 -5.9250 -5.9250 -5.0046 -5.0046 -4.9689 -4.9689 -4.8279 -4.8279 -4.8189 -4.8189 3.9318 3.9318 4.5188 4.5188 4.5974 4.5974 5.0095 5.0095 5.0560 5.0560 5.1886 5.1886 5.3132 5.3132 5.3848 5.3848 5.6222 5.6222 5.8831 5.8831 6.0647 6.0647 6.5699 6.5699 7.5190 7.5190 7.8724 7.8724 7.8938 7.8938 7.9573 7.9573 8.0682 8.0682 8.3143 8.3143 8.6328 8.6328 8.8054 8.8054 8.9061 8.9061 9.2958 9.2958 9.7831 9.7831 11.5551 11.5551 11.7559 11.7559 11.8849 11.8849 15.1263 15.1263 15.6099 15.6099 16.6502 16.6502 16.9720 16.9720 17.0024 17.0024 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 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 ( 5066 PWs) bands (ev): -52.5171 -52.5171 -28.2736 -28.2736 -25.7755 -25.7755 -25.7746 -25.7746 -23.4324 -23.4324 -23.4133 -23.4133 -8.0145 -8.0145 -7.4661 -7.4661 -7.1852 -7.1852 -7.1074 -7.1074 -6.8842 -6.8842 -6.7414 -6.7414 -6.0152 -6.0152 -5.9655 -5.9655 -5.0355 -5.0355 -5.0108 -5.0108 -4.8985 -4.8985 -4.8351 -4.8351 3.8775 3.8775 4.1458 4.1458 4.6038 4.6038 4.7211 4.7211 5.1922 5.1922 5.2912 5.2912 5.4569 5.4569 5.6988 5.6988 5.7789 5.7789 6.0638 6.0638 6.1444 6.1444 6.5207 6.5207 7.5240 7.5240 7.8470 7.8470 7.8855 7.8855 8.1390 8.1390 8.1804 8.1804 8.3762 8.3762 8.6664 8.6664 8.6872 8.6872 9.1721 9.1721 9.2331 9.2331 9.5771 9.5771 11.4321 11.4321 11.7977 11.7977 11.8919 11.8919 14.8846 14.8846 16.0775 16.0775 16.1742 16.1742 16.2242 16.2242 16.7737 16.7737 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 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 ( 5066 PWs) bands (ev): -52.5170 -52.5170 -28.2736 -28.2736 -25.7753 -25.7753 -25.7745 -25.7745 -23.4354 -23.4354 -23.4111 -23.4111 -7.9707 -7.9707 -7.4319 -7.4319 -7.2388 -7.2388 -6.9937 -6.9937 -6.9158 -6.9158 -6.6735 -6.6735 -6.0536 -6.0536 -6.0236 -6.0236 -5.1017 -5.1017 -5.0012 -5.0012 -4.9572 -4.9572 -4.8959 -4.8959 3.8828 3.8828 4.5390 4.5390 4.6629 4.6629 4.8562 4.8562 5.0704 5.0704 5.1277 5.1277 5.2004 5.2004 5.3009 5.3009 5.9014 5.9014 5.9921 5.9921 6.1747 6.1747 6.7457 6.7457 7.5672 7.5672 7.9132 7.9132 7.9531 7.9531 8.2043 8.2043 8.4672 8.4672 8.4907 8.4907 8.7334 8.7334 8.7566 8.7566 8.9878 8.9878 9.1515 9.1515 9.8440 9.8440 11.5530 11.5530 11.6211 11.6211 11.7360 11.7360 15.5319 15.5319 15.7095 15.7095 15.8608 15.8608 16.0069 16.0069 16.4227 16.4227 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 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 ( 5066 PWs) bands (ev): -52.5171 -52.5171 -28.2737 -28.2737 -25.7756 -25.7756 -25.7749 -25.7749 -23.4257 -23.4257 -23.4187 -23.4187 -7.9778 -7.9778 -7.7359 -7.7359 -7.1574 -7.1574 -7.0603 -7.0603 -6.9055 -6.9055 -6.8018 -6.8018 -5.9423 -5.9423 -5.9025 -5.9025 -4.9711 -4.9711 -4.9525 -4.9525 -4.8099 -4.8099 -4.7841 -4.7841 3.6364 3.6364 4.2067 4.2067 4.6029 4.6029 4.7621 4.7621 5.1013 5.1013 5.2883 5.2883 5.3839 5.3839 5.6385 5.6385 5.8277 5.8277 5.9958 5.9958 6.5412 6.5412 6.8252 6.8252 7.4403 7.4403 7.7813 7.7813 7.8178 7.8178 7.8705 7.8705 8.0692 8.0692 8.2491 8.2491 8.5845 8.5845 8.6459 8.6459 8.8040 8.8040 9.0685 9.0685 9.3936 9.3936 11.5652 11.5652 11.7913 11.7913 12.1031 12.1031 14.6763 14.6763 15.8619 15.8619 16.6852 16.6852 17.0387 17.0387 17.2054 17.2054 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 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 ( 5091 PWs) bands (ev): -52.5172 -52.5172 -28.2737 -28.2737 -25.7757 -25.7757 -25.7747 -25.7747 -23.4241 -23.4241 -23.4209 -23.4209 -7.8168 -7.8168 -7.7943 -7.7943 -7.2760 -7.2760 -7.0917 -7.0917 -6.8289 -6.8289 -6.7448 -6.7448 -5.9744 -5.9744 -5.9250 -5.9250 -5.0046 -5.0046 -4.9689 -4.9689 -4.8279 -4.8279 -4.8189 -4.8189 3.9318 3.9318 4.5188 4.5188 4.5974 4.5974 5.0095 5.0095 5.0560 5.0560 5.1886 5.1886 5.3132 5.3132 5.3848 5.3848 5.6222 5.6222 5.8831 5.8831 6.0647 6.0647 6.5699 6.5699 7.5190 7.5190 7.8724 7.8724 7.8938 7.8938 7.9573 7.9573 8.0682 8.0682 8.3143 8.3143 8.6328 8.6328 8.8054 8.8054 8.9061 8.9061 9.2958 9.2958 9.7831 9.7831 11.5551 11.5551 11.7559 11.7559 11.8849 11.8849 15.1263 15.1263 15.6099 15.6099 16.6502 16.6502 16.9720 16.9720 17.0024 17.0024 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 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 ( 5066 PWs) bands (ev): -52.5171 -52.5171 -28.2737 -28.2737 -25.7756 -25.7756 -25.7749 -25.7749 -23.4257 -23.4257 -23.4187 -23.4187 -7.9778 -7.9778 -7.7359 -7.7359 -7.1574 -7.1574 -7.0603 -7.0603 -6.9055 -6.9055 -6.8018 -6.8018 -5.9423 -5.9423 -5.9025 -5.9025 -4.9711 -4.9711 -4.9525 -4.9525 -4.8099 -4.8099 -4.7841 -4.7841 3.6364 3.6364 4.2067 4.2067 4.6029 4.6029 4.7621 4.7621 5.1013 5.1013 5.2883 5.2883 5.3839 5.3839 5.6385 5.6385 5.8277 5.8277 5.9958 5.9958 6.5412 6.5412 6.8252 6.8252 7.4403 7.4403 7.7813 7.7813 7.8178 7.8178 7.8705 7.8705 8.0692 8.0692 8.2491 8.2491 8.5845 8.5845 8.6459 8.6459 8.8040 8.8040 9.0685 9.0685 9.3936 9.3936 11.5652 11.5652 11.7913 11.7913 12.1031 12.1031 14.6763 14.6763 15.8619 15.8619 16.6852 16.6852 17.0387 17.0387 17.2054 17.2054 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 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 ( 5068 PWs) bands (ev): -52.5171 -52.5171 -28.2737 -28.2737 -25.7758 -25.7758 -25.7748 -25.7748 -23.4260 -23.4260 -23.4181 -23.4181 -8.0847 -8.0847 -7.6020 -7.6020 -7.2505 -7.2505 -6.9902 -6.9902 -6.8977 -6.8977 -6.8601 -6.8601 -5.9756 -5.9756 -5.8469 -5.8469 -4.9972 -4.9972 -4.9047 -4.9047 -4.7976 -4.7976 -4.7479 -4.7479 3.5155 3.5155 4.1406 4.1406 4.3129 4.3129 4.5758 4.5758 5.3014 5.3014 5.4124 5.4124 5.7205 5.7205 5.8345 5.8345 5.9192 5.9192 5.9484 5.9484 6.4722 6.4722 7.1027 7.1027 7.3808 7.3808 7.7100 7.7100 7.7736 7.7736 7.7870 7.7870 7.9789 7.9789 8.1719 8.1719 8.5614 8.5614 8.6106 8.6106 8.7069 8.7069 9.0917 9.0917 9.2126 9.2126 11.3987 11.3987 12.0304 12.0304 12.1320 12.1320 14.3267 14.3267 16.1134 16.1134 16.7551 16.7551 16.8546 16.8546 17.0862 17.0862 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 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 10.6910 ev ! total energy = -623.55696821 Ry Harris-Foulkes estimate = -623.55696822 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -183.38485987 Ry hartree contribution = 150.14362233 Ry xc contribution = -148.46782013 Ry ewald contribution = -441.84791054 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Sr2ZnMoO6.save init_run : 2.01s CPU 2.13s WALL ( 1 calls) electrons : 89.62s CPU 90.70s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.61s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 76.65s CPU 77.56s WALL ( 15 calls) sum_band : 11.18s CPU 11.30s WALL ( 15 calls) v_of_rho : 0.10s CPU 0.09s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.08s WALL ( 16 calls) newd : 1.69s CPU 1.73s WALL ( 16 calls) mix_rho : 0.06s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.22s WALL ( 589 calls) cegterg : 74.48s CPU 75.28s WALL ( 285 calls) Called by sum_band: sum_band:bec : 1.56s CPU 1.57s WALL ( 285 calls) addusdens : 1.35s CPU 1.37s WALL ( 15 calls) Called by *egterg: h_psi : 41.86s CPU 42.32s WALL ( 1361 calls) s_psi : 3.18s CPU 3.18s WALL ( 1361 calls) g_psi : 0.08s CPU 0.09s WALL ( 1057 calls) cdiaghg : 22.62s CPU 22.86s WALL ( 1342 calls) cegterg:over : 2.95s CPU 3.00s WALL ( 1057 calls) cegterg:upda : 2.38s CPU 2.37s WALL ( 1057 calls) cegterg:last : 0.73s CPU 0.78s WALL ( 285 calls) cdiaghg:chol : 1.38s CPU 1.39s WALL ( 1342 calls) cdiaghg:inve : 0.93s CPU 1.00s WALL ( 1342 calls) cdiaghg:para : 1.80s CPU 1.82s WALL ( 2684 calls) Called by h_psi: h_psi:vloc : 34.62s CPU 35.08s WALL ( 1361 calls) h_psi:vnl : 7.11s CPU 7.08s WALL ( 1361 calls) add_vuspsi : 3.79s CPU 3.71s WALL ( 1361 calls) General routines calbec : 4.50s CPU 4.57s WALL ( 1646 calls) fft : 0.18s CPU 0.17s WALL ( 480 calls) ffts : 0.03s CPU 0.03s WALL ( 124 calls) fftw : 38.00s CPU 38.58s WALL ( 365052 calls) interpolate : 0.08s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 13.00s CPU 13.57s WALL ( 365656 calls) PWSCF : 1m36.21s CPU 1m38.82s WALL This run was terminated on: 20:55:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=