Program PWSCF v.5.1.1 starts on 19Jun2016 at 3:52:37 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 file Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 45 29 8 1561 813 124 Max 46 30 9 1565 839 129 Sum 2161 1405 401 75037 39607 6031 bravais-lattice index = 14 lattice parameter (alat) = 9.9041 a.u. unit-cell volume = 971.4915 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 3 number of electrons = 62.00 number of Kohn-Sham states= 74 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.904054 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /home/autes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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: /home/autes/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. # 3 for Ga read from file: /home/autes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1205 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 S 6.00 32.06500 S( 1.00) Zn 12.00 65.40900 Zn( 1.00) Ga 13.00 69.72300 Ga( 1.00) 8 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 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 ) ( 0 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 ) ( 0 -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 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s( 5) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s( 5) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s( 6) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s( 6) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s( 7) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 2C2' -2C2' 2 -2 3 -3 C2 -C2 4 -4 2s_d -2s_d 5 6 -6 -5 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 18 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 0.2000000), wk = 0.0320000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0320000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1280000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 12) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 13) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0640000 k( 14) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0640000 k( 15) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0640000 k( 16) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0640000 k( 17) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.1280000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0320000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0320000 k( 4) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0640000 k( 6) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 7) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0640000 k( 8) = ( 0.2000000 0.2000000 0.4000000), wk = 0.1280000 k( 9) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0640000 k( 10) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0640000 k( 11) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0160000 k( 12) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0160000 k( 13) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0640000 k( 14) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0640000 k( 15) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0640000 k( 16) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0640000 k( 17) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0640000 k( 18) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.1280000 Dense grid: 75037 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 39607 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 222, 74) NL pseudopotentials 0.40 Mb ( 111, 238) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1565) G-vector shells 0.00 Mb ( 396) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.00 Mb ( 222, 296) Each subspace H/S matrix 1.34 Mb ( 296, 296) Each matrix 0.54 Mb ( 238, 2, 74) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 61.99103, renormalised to 62.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 42.3 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.91E-04, avg # of iterations = 2.2 total cpu time spent up to now is 60.7 secs total energy = -574.41229113 Ry Harris-Foulkes estimate = -574.51582424 Ry estimated scf accuracy < 0.29712987 Ry iteration # 2 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 2.1 total cpu time spent up to now is 68.9 secs total energy = -574.42401021 Ry Harris-Foulkes estimate = -574.43900538 Ry estimated scf accuracy < 0.05503794 Ry iteration # 3 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.88E-05, avg # of iterations = 4.4 total cpu time spent up to now is 79.3 secs total energy = -574.42937548 Ry Harris-Foulkes estimate = -574.42971587 Ry estimated scf accuracy < 0.00918345 Ry iteration # 4 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-05, avg # of iterations = 2.2 total cpu time spent up to now is 86.8 secs total energy = -574.42974058 Ry Harris-Foulkes estimate = -574.42966339 Ry estimated scf accuracy < 0.00198180 Ry iteration # 5 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.20E-06, avg # of iterations = 4.6 total cpu time spent up to now is 96.1 secs total energy = -574.42980421 Ry Harris-Foulkes estimate = -574.42982099 Ry estimated scf accuracy < 0.00014916 Ry iteration # 6 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.41E-07, avg # of iterations = 3.3 total cpu time spent up to now is 105.7 secs total energy = -574.42983132 Ry Harris-Foulkes estimate = -574.42983028 Ry estimated scf accuracy < 0.00000602 Ry iteration # 7 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.70E-09, avg # of iterations = 2.5 total cpu time spent up to now is 115.5 secs total energy = -574.42983339 Ry Harris-Foulkes estimate = -574.42983245 Ry estimated scf accuracy < 0.00000147 Ry iteration # 8 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.37E-09, avg # of iterations = 2.0 total cpu time spent up to now is 124.1 secs total energy = -574.42983367 Ry Harris-Foulkes estimate = -574.42983359 Ry estimated scf accuracy < 0.00000010 Ry iteration # 9 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 2.2 total cpu time spent up to now is 132.2 secs total energy = -574.42983370 Ry Harris-Foulkes estimate = -574.42983369 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 45.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 2.7 total cpu time spent up to now is 141.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4945 PWs) bands (ev): -9.0901 -9.0901 -9.0673 -9.0673 -8.9959 -8.9959 -8.9590 -8.9590 -8.6518 -8.6518 -8.6128 -8.6128 -8.5225 -8.5225 -8.4921 -8.4921 -8.4543 -8.4543 -8.4459 -8.4459 -8.0274 -8.0274 -5.9072 -5.9072 -5.8930 -5.8930 -5.8926 -5.8926 -1.5489 -1.5489 -0.6813 -0.6813 -0.5969 -0.5969 -0.4523 -0.4523 -0.3539 -0.3539 -0.0985 -0.0985 -0.0863 -0.0863 2.3176 2.3176 2.4514 2.4514 2.7868 2.7868 2.7894 2.7894 3.4377 3.4377 3.4527 3.4527 4.0386 4.0386 5.5391 5.5391 5.6211 5.6211 5.6492 5.6492 7.5819 7.5819 8.5443 8.5443 8.7103 8.7103 8.8576 8.8576 8.8634 8.8634 9.5357 9.5357 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 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 0.2000 ( 4945 PWs) bands (ev): -9.0913 -9.0864 -9.0843 -9.0473 -9.0182 -8.9716 -8.9659 -8.9543 -8.6947 -8.6689 -8.6186 -8.5922 -8.5249 -8.5233 -8.4996 -8.4952 -8.4756 -8.4532 -8.4497 -8.4461 -7.8543 -7.8504 -6.1768 -6.1762 -5.8927 -5.8883 -5.8767 -5.8733 -1.3321 -1.3092 -0.7269 -0.6957 -0.5979 -0.5808 -0.4910 -0.3799 -0.3565 -0.3286 -0.0864 -0.0794 0.0496 0.1545 2.2862 2.3096 2.4065 2.4117 2.5857 2.6008 2.6292 2.6531 3.1432 3.1503 3.4962 3.4992 3.9807 3.9837 5.0437 5.0449 5.3231 5.3482 5.4185 5.4449 8.4126 8.4187 8.8111 8.8116 9.1671 9.1940 9.3444 9.3505 9.4847 9.5010 10.0905 10.0927 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 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 0.4000 ( 4981 PWs) bands (ev): -9.0940 -9.0886 -9.0759 -9.0577 -9.0159 -8.9927 -8.9443 -8.9336 -8.7324 -8.7235 -8.5971 -8.5911 -8.5249 -8.5230 -8.5091 -8.5045 -8.4838 -8.4666 -8.4486 -8.4475 -7.4174 -7.4155 -6.7681 -6.7680 -5.8737 -5.8721 -5.8491 -5.8480 -1.0016 -0.9568 -0.7603 -0.7358 -0.5275 -0.5223 -0.4755 -0.4259 -0.3219 -0.3030 -0.0401 -0.0384 0.4673 0.5214 2.0024 2.0084 2.2325 2.2406 2.2540 2.2768 2.3452 2.3814 3.0884 3.0956 3.7463 3.7559 3.9477 3.9588 4.2821 4.2852 4.9538 4.9766 5.0324 5.0570 9.3366 9.3405 9.5795 9.5888 10.0509 10.0545 10.6792 10.7029 10.8559 10.8613 10.9122 10.9147 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 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 0.2000 0.2000 ( 4969 PWs) bands (ev): -9.0956 -9.0850 -9.0809 -9.0334 -9.0318 -8.9789 -8.9779 -8.9426 -8.7111 -8.6766 -8.6100 -8.5969 -8.5290 -8.5188 -8.5094 -8.5054 -8.4643 -8.4627 -8.4596 -8.4431 -7.7010 -7.6943 -6.2422 -6.2325 -6.0276 -6.0268 -5.8891 -5.8784 -1.2341 -1.1973 -0.7572 -0.7542 -0.6443 -0.5149 -0.4642 -0.4017 -0.3104 -0.3007 0.0115 0.0443 0.1478 0.1847 1.8784 1.8931 2.3929 2.4258 2.5846 2.5958 2.8675 2.8763 3.0461 3.0654 3.4656 3.4698 3.9065 3.9173 4.5801 4.5936 5.1284 5.1317 5.5780 5.5814 8.4052 8.4078 9.1970 9.1998 9.7647 9.7682 9.8288 9.8320 9.8806 9.8829 10.6952 10.6968 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 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 0.2000 0.4000 ( 4964 PWs) bands (ev): -9.0962 -9.0879 -9.0657 -9.0436 -9.0332 -9.0087 -8.9612 -8.9350 -8.7254 -8.7039 -8.6039 -8.5992 -8.5301 -8.5232 -8.5091 -8.4977 -8.4825 -8.4773 -8.4543 -8.4430 -7.3019 -7.2885 -6.7157 -6.7023 -6.0181 -6.0078 -5.9109 -5.8997 -1.0413 -1.0104 -0.8676 -0.7957 -0.6467 -0.5093 -0.4407 -0.3949 -0.3196 -0.2762 0.0559 0.1638 0.3823 0.4329 1.6233 1.6315 2.2010 2.2195 2.5935 2.6198 2.8695 2.8835 3.0333 3.0474 3.4134 3.4245 3.6560 3.6720 4.3647 4.3941 4.9022 4.9150 5.2814 5.2866 9.2194 9.2221 9.7486 9.7682 10.2733 10.3049 10.8529 10.8636 11.1496 11.1682 11.2789 11.3016 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 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 0.4000 0.4000 ( 4939 PWs) bands (ev): -9.0918 -9.0812 -9.0640 -9.0469 -9.0354 -9.0060 -8.9934 -8.9596 -8.6950 -8.6699 -8.6313 -8.6175 -8.5329 -8.5254 -8.5099 -8.4987 -8.4892 -8.4705 -8.4574 -8.4450 -6.9891 -6.9718 -6.6723 -6.6636 -6.2787 -6.2739 -6.0310 -6.0205 -1.0751 -1.0673 -0.9870 -0.9578 -0.6543 -0.6013 -0.3928 -0.3752 -0.3261 -0.3163 0.2998 0.3368 0.3765 0.3984 1.4658 1.4682 2.1955 2.2091 2.7017 2.7051 2.7351 2.7406 3.1841 3.1946 3.4518 3.4627 3.7073 3.7112 4.0446 4.0543 5.1826 5.1831 5.4176 5.4203 8.9959 8.9970 9.5481 9.5589 11.3650 11.3721 11.3866 11.4274 11.8799 11.8803 11.9137 11.9213 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 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 0.2000 0.2000 ( 4941 PWs) bands (ev): -9.1013 -9.0860 -9.0828 -9.0379 -9.0330 -8.9776 -8.9758 -8.9429 -8.7125 -8.6817 -8.6101 -8.5947 -8.5290 -8.5178 -8.5076 -8.5052 -8.4645 -8.4616 -8.4594 -8.4430 -7.5974 -7.5935 -6.2279 -6.2177 -6.0768 -6.0686 -5.9861 -5.9829 -1.1742 -1.1441 -0.8263 -0.7731 -0.6268 -0.6073 -0.3941 -0.3462 -0.3088 -0.2963 -0.0996 -0.0417 0.2556 0.2937 1.8758 1.8776 2.1098 2.1324 2.4487 2.4525 2.9932 2.9968 3.1193 3.1263 3.5550 3.5596 4.0185 4.0185 4.3241 4.3256 5.3518 5.3525 5.4322 5.4362 8.4385 8.4401 9.1532 9.1599 9.5951 9.5979 10.3743 10.3806 10.6215 10.6238 11.1323 11.1352 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 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 0.2000 0.4000 ( 4951 PWs) bands (ev): -9.1008 -9.0905 -9.0673 -9.0455 -9.0332 -9.0063 -8.9612 -8.9351 -8.7277 -8.7069 -8.6017 -8.5987 -8.5303 -8.5232 -8.5079 -8.4976 -8.4820 -8.4769 -8.4540 -8.4428 -7.2154 -7.2033 -6.6699 -6.6566 -6.0652 -6.0588 -5.9851 -5.9777 -1.0091 -0.9897 -0.8630 -0.8062 -0.6058 -0.5693 -0.3807 -0.3514 -0.3265 -0.2713 -0.0714 0.0159 0.1706 0.2167 1.3626 1.3743 2.1510 2.1697 2.6820 2.7035 2.8589 2.8637 3.2356 3.2488 3.4369 3.4477 4.0262 4.0316 4.5213 4.5329 5.0901 5.1053 5.1914 5.2044 9.0213 9.0230 9.5130 9.5229 10.3289 10.3399 10.9064 10.9203 11.3361 11.3593 11.7534 11.7694 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 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 0.4000 0.4000 ( 4961 PWs) bands (ev): -9.0946 -9.0822 -9.0666 -9.0481 -9.0360 -9.0063 -8.9936 -8.9599 -8.6960 -8.6721 -8.6292 -8.6174 -8.5331 -8.5259 -8.5105 -8.4993 -8.4883 -8.4699 -8.4568 -8.4446 -6.9310 -6.9159 -6.6545 -6.6455 -6.2623 -6.2564 -6.0600 -6.0506 -1.0624 -1.0548 -0.9634 -0.9571 -0.6359 -0.6130 -0.3956 -0.3720 -0.3227 -0.3157 -0.0319 0.0296 0.0585 0.0871 0.8634 0.8820 2.3850 2.3864 2.8436 2.8545 3.0868 3.0935 3.5784 3.5853 3.7027 3.7135 3.7496 3.7506 4.6010 4.6086 5.2198 5.2223 5.4049 5.4064 8.6834 8.6834 9.1512 9.1546 10.4871 10.4972 11.1491 11.1658 11.6600 11.6844 12.1555 12.1682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.4000 ( 4920 PWs) bands (ev): -9.0992 -9.0835 -9.0700 -9.0497 -9.0369 -9.0069 -8.9938 -8.9602 -8.6976 -8.6752 -8.6262 -8.6168 -8.5333 -8.5267 -8.5112 -8.5002 -8.4867 -8.4689 -8.4557 -8.4438 -6.8205 -6.8083 -6.6250 -6.6155 -6.2477 -6.2376 -6.1120 -6.1066 -1.0198 -1.0169 -0.9561 -0.9193 -0.6378 -0.5879 -0.5222 -0.4867 -0.3315 -0.3154 -0.2742 -0.2523 -0.2295 -0.2001 0.1978 0.2144 1.9476 1.9503 3.3145 3.3264 3.7617 3.7662 3.8860 3.8945 4.0854 4.0915 4.4021 4.4054 5.1000 5.1054 5.3213 5.3236 5.3823 5.3834 8.1622 8.1629 8.5407 8.5421 9.6374 9.6387 11.2915 11.2985 11.5150 11.5280 11.8896 11.8927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 4945 PWs) bands (ev): -9.0913 -9.0913 -9.0739 -9.0739 -8.9966 -8.9966 -8.9591 -8.9591 -8.6526 -8.6526 -8.6172 -8.6172 -8.5221 -8.5221 -8.4920 -8.4920 -8.4551 -8.4551 -8.4456 -8.4456 -7.9082 -7.9082 -6.0999 -6.0999 -5.8974 -5.8974 -5.8837 -5.8837 -1.4468 -1.4468 -0.8030 -0.8030 -0.6240 -0.6240 -0.4181 -0.4181 -0.2827 -0.2827 -0.1921 -0.1921 0.3443 0.3443 2.1466 2.1466 2.5391 2.5391 2.7593 2.7593 2.7769 2.7769 3.3685 3.3685 3.3865 3.3865 3.6474 3.6474 4.9367 4.9367 5.3958 5.3958 5.4321 5.4321 8.2030 8.2030 8.7224 8.7224 9.2698 9.2698 9.4730 9.4730 9.4911 9.4911 10.0254 10.0254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 4981 PWs) bands (ev): -9.0938 -9.0938 -9.0832 -9.0832 -8.9978 -8.9978 -8.9594 -8.9594 -8.6539 -8.6539 -8.6226 -8.6226 -8.5215 -8.5215 -8.4920 -8.4920 -8.4559 -8.4559 -8.4452 -8.4452 -7.6537 -7.6537 -6.4878 -6.4878 -5.8817 -5.8817 -5.8686 -5.8686 -1.2159 -1.2159 -0.8977 -0.8977 -0.6062 -0.6062 -0.4689 -0.4689 -0.3262 -0.3262 -0.2465 -0.2465 1.2319 1.2319 1.9039 1.9039 2.4488 2.4488 2.6184 2.6184 2.6491 2.6491 3.0841 3.0841 3.4315 3.4315 3.4495 3.4495 4.1816 4.1816 5.0377 5.0377 5.0651 5.0651 8.8507 8.8507 9.0873 9.0873 10.4559 10.4559 10.8361 10.8361 10.8525 10.8525 11.1004 11.1004 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 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 = 0.2000-0.2000 0.0000 ( 4969 PWs) bands (ev): -9.0963 -9.0890 -9.0866 -9.0519 -9.0191 -8.9703 -8.9660 -8.9545 -8.6963 -8.6735 -8.6189 -8.5925 -8.5252 -8.5223 -8.4996 -8.4923 -8.4757 -8.4532 -8.4497 -8.4460 -7.7458 -7.7400 -6.1567 -6.1528 -6.0614 -6.0531 -5.8978 -5.8884 -1.2489 -1.2295 -0.8256 -0.7545 -0.6448 -0.6080 -0.4050 -0.3778 -0.3164 -0.2750 -0.1685 -0.1063 0.3474 0.3824 1.9254 1.9530 2.4003 2.4036 2.6443 2.6494 2.8607 2.8776 2.9563 2.9658 3.4607 3.4710 3.9284 3.9295 4.5387 4.5527 5.1936 5.2071 5.5203 5.5278 8.6475 8.6525 9.1401 9.1496 9.3244 9.3452 9.7143 9.7208 10.0119 10.0153 10.7617 10.7626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000-0.0000 ( 4964 PWs) bands (ev): -9.1056 -9.0910 -9.0896 -9.0586 -9.0203 -8.9689 -8.9663 -8.9546 -8.6985 -8.6797 -8.6193 -8.5929 -8.5252 -8.5207 -8.4996 -8.4884 -8.4762 -8.4532 -8.4496 -8.4458 -7.5076 -7.5017 -6.4288 -6.4178 -6.0884 -6.0857 -5.9174 -5.9077 -1.0624 -1.0381 -0.9086 -0.8362 -0.6087 -0.5888 -0.4727 -0.4161 -0.3199 -0.3054 -0.2498 -0.2279 0.9944 0.9995 1.6163 1.6520 1.9865 2.0098 2.6380 2.6527 2.7553 2.7640 3.2769 3.2962 3.4417 3.4596 3.7019 3.7180 4.2154 4.2431 4.9284 4.9495 5.1975 5.2087 9.2064 9.2210 9.6387 9.6707 10.0113 10.0216 10.7768 10.7978 11.1279 11.1393 11.6074 11.6293 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 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 0.4000-0.0000 ( 4964 PWs) bands (ev): -9.0997 -9.0923 -9.0771 -9.0591 -9.0148 -8.9899 -8.9444 -8.9337 -8.7361 -8.7268 -8.5963 -8.5895 -8.5259 -8.5207 -8.5077 -8.5037 -8.4838 -8.4664 -8.4487 -8.4474 -7.3244 -7.3183 -6.7108 -6.7067 -5.9951 -5.9824 -5.9224 -5.9096 -0.9569 -0.9307 -0.8421 -0.7320 -0.6079 -0.5373 -0.3868 -0.3699 -0.3035 -0.2589 -0.0174 0.0705 0.3734 0.4197 1.5962 1.6262 1.8020 1.8120 2.5416 2.5715 2.8990 2.9078 3.0776 3.0878 3.5617 3.5705 3.8991 3.9023 4.3948 4.4176 4.8670 4.8848 5.1950 5.2013 9.6131 9.6214 9.7275 9.7306 10.3142 10.3386 10.6341 10.6469 10.8901 10.9200 11.2554 11.2797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.0000 ( 4939 PWs) bands (ev): -9.1080 -9.0973 -9.0793 -9.0621 -9.0131 -8.9859 -8.9446 -8.9339 -8.7402 -8.7333 -8.5952 -8.5875 -8.5263 -8.5188 -8.5060 -8.5016 -8.4838 -8.4661 -8.4488 -8.4473 -7.1169 -7.1110 -6.5845 -6.5802 -6.2728 -6.2594 -6.0254 -6.0131 -0.9558 -0.9239 -0.8149 -0.6974 -0.5962 -0.4662 -0.4550 -0.3280 -0.2990 -0.2431 -0.0521 -0.0360 0.5879 0.6057 1.0840 1.1071 1.6795 1.6848 2.5688 2.5893 2.7162 2.7314 3.1421 3.1571 3.7478 3.7672 4.0806 4.0818 4.3793 4.3845 5.0016 5.0084 5.2877 5.2927 9.5812 9.5907 10.1212 10.1243 10.4577 10.4623 11.1669 11.2409 11.4480 11.4894 11.7070 11.7165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2000 0.2000 ( 4951 PWs) bands (ev): -9.1103 -9.0876 -9.0854 -9.0442 -9.0348 -8.9775 -8.9720 -8.9435 -8.7147 -8.6888 -8.6106 -8.5917 -8.5291 -8.5163 -8.5052 -8.5051 -8.4649 -8.4603 -8.4592 -8.4429 -7.3738 -7.3719 -6.3777 -6.3629 -6.2044 -6.1934 -5.9771 -5.9770 -1.0188 -1.0163 -0.8931 -0.8441 -0.6269 -0.5816 -0.4644 -0.4003 -0.3240 -0.2822 -0.2363 -0.2143 0.6592 0.6662 1.2641 1.2679 1.9054 1.9207 2.6126 2.6185 3.1821 3.1902 3.3401 3.3524 3.6106 3.6144 3.9048 3.9090 4.3193 4.3376 5.1009 5.1080 5.1748 5.1773 8.7708 8.7722 9.8507 9.8594 10.2337 10.2354 10.8068 10.8188 11.1969 11.2171 11.6545 11.6656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.4000 0.2000 ( 4961 PWs) bands (ev): -9.1080 -9.0943 -9.0699 -9.0488 -9.0328 -9.0031 -8.9615 -8.9353 -8.7311 -8.7120 -8.6002 -8.5963 -8.5308 -8.5233 -8.5062 -8.4975 -8.4815 -8.4761 -8.4537 -8.4426 -7.0317 -7.0210 -6.5790 -6.5656 -6.2596 -6.2450 -6.0616 -6.0507 -0.9780 -0.9399 -0.8505 -0.7547 -0.6176 -0.5433 -0.4541 -0.3574 -0.3187 -0.2516 -0.2065 -0.1805 0.1051 0.1264 0.7039 0.7139 2.1955 2.2076 2.5277 2.5400 3.1031 3.1123 3.4639 3.4783 3.9260 3.9422 4.2582 4.2680 4.6375 4.6441 5.1159 5.1259 5.2892 5.2949 8.9025 8.9049 9.4805 9.4904 10.1715 10.1750 11.2138 11.2254 11.4124 11.4282 11.9030 11.9097 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 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 6.8622 ev ! total energy = -574.42983371 Ry Harris-Foulkes estimate = -574.42983371 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -348.17597853 Ry hartree contribution = 226.90629580 Ry xc contribution = -154.91197233 Ry ewald contribution = -298.24817866 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ZnxGaS2x2.save init_run : 7.28s CPU 17.81s WALL ( 1 calls) electrons : 95.30s CPU 99.25s WALL ( 1 calls) Called by init_run: wfcinit : 2.51s CPU 3.48s WALL ( 1 calls) potinit : 0.21s CPU 1.67s WALL ( 1 calls) Called by electrons: c_bands : 77.43s CPU 79.54s WALL ( 11 calls) sum_band : 12.52s CPU 12.93s WALL ( 11 calls) v_of_rho : 0.22s CPU 0.91s WALL ( 11 calls) v_h : 0.02s CPU 0.03s WALL ( 11 calls) v_xc : 0.18s CPU 0.58s WALL ( 11 calls) newd : 5.26s CPU 5.48s WALL ( 11 calls) mix_rho : 0.36s CPU 1.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.26s WALL ( 414 calls) cegterg : 73.43s CPU 75.34s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.97s CPU 2.02s WALL ( 198 calls) addusdens : 1.75s CPU 1.76s WALL ( 11 calls) Called by *egterg: h_psi : 36.43s CPU 37.90s WALL ( 780 calls) s_psi : 7.05s CPU 7.08s WALL ( 780 calls) g_psi : 0.05s CPU 0.07s WALL ( 564 calls) cdiaghg : 19.08s CPU 18.96s WALL ( 744 calls) cegterg:over : 5.57s CPU 5.43s WALL ( 564 calls) cegterg:upda : 1.10s CPU 1.26s WALL ( 564 calls) cegterg:last : 0.65s CPU 0.71s WALL ( 198 calls) Called by h_psi: h_psi:vloc : 23.86s CPU 24.37s WALL ( 780 calls) h_psi:vnl : 12.52s CPU 13.44s WALL ( 780 calls) add_vuspsi : 5.14s CPU 5.43s WALL ( 780 calls) General routines calbec : 10.29s CPU 10.86s WALL ( 978 calls) fft : 0.78s CPU 1.52s WALL ( 335 calls) ffts : 0.05s CPU 0.26s WALL ( 88 calls) fftw : 27.42s CPU 27.73s WALL ( 172552 calls) interpolate : 0.11s CPU 0.36s WALL ( 88 calls) Parallel routines fft_scatter : 18.23s CPU 18.71s WALL ( 172975 calls) PWSCF : 1m51.94s CPU 2m29.36s WALL This run was terminated on: 3:55: 5 19Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=