Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:27 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 109 32 8 8485 1352 194 Max 110 33 9 8492 1362 205 Sum 3943 1159 313 305607 48861 7245 bravais-lattice index = 14 lattice parameter (alat) = 9.4713 a.u. unit-cell volume = 1121.1715 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 639.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.471307 celldm(2)= 1.000000 celldm(3)= 1.523743 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 1.523743 ) 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 0.656279 ) PseudoPot. # 1 for S read from file: /users/gautes/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 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. # 3 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 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 1239 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) O 6.00 15.99940 O( 1.00) Cd 12.00 112.41100 Cd( 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 ) ( 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 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 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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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 inv. 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 inv. 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 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2187595), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2187595), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2187595), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2187595), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2187595), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2187595), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2187595), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 305607 G-vectors FFT dimensions: ( 80, 80, 120) Smooth grid: 48861 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 346, 100) NL pseudopotentials 0.65 Mb ( 173, 248) Each V/rho on FFT grid 0.39 Mb ( 25600) Each G-vector array 0.06 Mb ( 8489) G-vector shells 0.03 Mb ( 3682) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 346, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.76 Mb ( 248, 2, 100) Arrays for rho mixing 3.12 Mb ( 25600, 8) Initial potential from superposition of free atoms starting charge 83.99220, renormalised to 84.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.0 secs per-process dynamical memory: 55.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 8.6 secs total energy = -497.65841187 Ry Harris-Foulkes estimate = -500.56420774 Ry estimated scf accuracy < 3.69881482 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 4.9 total cpu time spent up to now is 15.5 secs total energy = -496.55934169 Ry Harris-Foulkes estimate = -505.26552051 Ry estimated scf accuracy < 29.72339381 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 5.1 total cpu time spent up to now is 21.4 secs total energy = -499.08415027 Ry Harris-Foulkes estimate = -501.50756219 Ry estimated scf accuracy < 15.44539841 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 1.3 total cpu time spent up to now is 24.8 secs total energy = -500.05060373 Ry Harris-Foulkes estimate = -500.11041636 Ry estimated scf accuracy < 0.40594739 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.83E-04, avg # of iterations = 5.3 total cpu time spent up to now is 30.9 secs total energy = -500.26269716 Ry Harris-Foulkes estimate = -500.28210608 Ry estimated scf accuracy < 0.10653656 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 1.0 total cpu time spent up to now is 34.2 secs total energy = -500.26183135 Ry Harris-Foulkes estimate = -500.26837863 Ry estimated scf accuracy < 0.01815066 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 4.1 total cpu time spent up to now is 39.2 secs total energy = -500.26938405 Ry Harris-Foulkes estimate = -500.27141002 Ry estimated scf accuracy < 0.02207389 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 42.5 secs total energy = -500.26770313 Ry Harris-Foulkes estimate = -500.27034532 Ry estimated scf accuracy < 0.02149684 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 45.8 secs total energy = -500.26709745 Ry Harris-Foulkes estimate = -500.26814766 Ry estimated scf accuracy < 0.00786128 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-06, avg # of iterations = 3.8 total cpu time spent up to now is 49.9 secs total energy = -500.26743027 Ry Harris-Foulkes estimate = -500.26766329 Ry estimated scf accuracy < 0.00154560 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 4.2 total cpu time spent up to now is 54.2 secs total energy = -500.26765641 Ry Harris-Foulkes estimate = -500.26767889 Ry estimated scf accuracy < 0.00014626 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-07, avg # of iterations = 4.5 total cpu time spent up to now is 59.3 secs total energy = -500.26768534 Ry Harris-Foulkes estimate = -500.26770154 Ry estimated scf accuracy < 0.00003071 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 4.0 total cpu time spent up to now is 64.6 secs total energy = -500.26769458 Ry Harris-Foulkes estimate = -500.26770163 Ry estimated scf accuracy < 0.00003842 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-08, avg # of iterations = 1.0 total cpu time spent up to now is 68.0 secs total energy = -500.26769218 Ry Harris-Foulkes estimate = -500.26769596 Ry estimated scf accuracy < 0.00001293 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-08, avg # of iterations = 4.0 total cpu time spent up to now is 72.6 secs total energy = -500.26769492 Ry Harris-Foulkes estimate = -500.26769500 Ry estimated scf accuracy < 0.00000021 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-10, avg # of iterations = 4.0 total cpu time spent up to now is 78.0 secs total energy = -500.26769500 Ry Harris-Foulkes estimate = -500.26769502 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-11, avg # of iterations = 2.8 total cpu time spent up to now is 81.9 secs total energy = -500.26769500 Ry Harris-Foulkes estimate = -500.26769501 Ry estimated scf accuracy < 0.00000003 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 2.7 total cpu time spent up to now is 85.6 secs total energy = -500.26769500 Ry Harris-Foulkes estimate = -500.26769501 Ry estimated scf accuracy < 0.00000001 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-11, avg # of iterations = 4.0 total cpu time spent up to now is 90.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6097 PWs) bands (ev): -14.6876 -14.6876 -14.0810 -14.0810 -13.1413 -13.1413 -13.0125 -13.0125 -10.7222 -10.7222 -10.7214 -10.7214 -10.6686 -10.6686 -10.6654 -10.6654 -6.3083 -6.3083 -6.2786 -6.2786 -3.0651 -3.0651 -2.9489 -2.9489 -2.4735 -2.4735 -2.3015 -2.3015 -2.2779 -2.2779 -1.9459 -1.9459 -1.8674 -1.8674 -1.4277 -1.4277 -1.3313 -1.3313 -1.1523 -1.1523 -0.5004 -0.5004 -0.0017 -0.0017 0.0184 0.0184 0.0229 0.0229 0.1273 0.1273 0.1328 0.1328 0.2796 0.2796 0.6524 0.6524 1.5446 1.5446 2.2621 2.2621 2.2750 2.2750 2.3638 2.3638 2.3923 2.3923 3.0325 3.0325 4.0878 4.0878 4.1042 4.1042 4.7249 4.7249 4.7265 4.7265 5.4802 5.4802 5.5279 5.5279 5.6035 5.6035 5.6317 5.6317 5.8052 5.8052 5.8272 5.8272 6.0972 6.0972 6.9215 6.9215 6.9701 6.9701 7.0067 7.0067 7.0548 7.0548 9.1620 9.1620 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 0.1077 0.1077 0.0036 0.0036 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 0.0000 0.0000 k = 0.0000 0.0000 0.2188 ( 6140 PWs) bands (ev): -14.6799 -14.6799 -14.0839 -14.0839 -13.2235 -13.2235 -12.9339 -12.9339 -10.7187 -10.7187 -10.7178 -10.7178 -10.6722 -10.6722 -10.6691 -10.6691 -6.2975 -6.2975 -6.2772 -6.2772 -3.0618 -3.0618 -2.9408 -2.9408 -2.4524 -2.4524 -2.2912 -2.2912 -2.2471 -2.2471 -1.9933 -1.9933 -1.8775 -1.8775 -1.4618 -1.4618 -1.3324 -1.3324 -1.1710 -1.1710 -0.7572 -0.7572 -0.1287 -0.1287 -0.1214 -0.1214 0.1273 0.1273 0.2334 0.2334 0.2602 0.2602 0.2739 0.2739 0.7285 0.7285 1.9575 1.9575 2.2263 2.2263 2.2351 2.2351 2.5419 2.5419 2.5706 2.5706 2.7323 2.7323 4.0442 4.0442 4.0691 4.0691 4.5127 4.5127 4.5131 4.5131 5.4819 5.4819 5.5260 5.5260 5.6307 5.6307 5.6516 5.6516 5.9209 5.9209 5.9408 5.9408 6.1607 6.1607 6.9299 6.9299 6.9697 6.9697 6.9779 6.9779 7.0201 7.0201 8.8123 8.8123 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 0.0962 0.0962 0.0041 0.0041 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 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6088 PWs) bands (ev): -14.6232 -14.6232 -14.1152 -14.1152 -13.0931 -13.0931 -12.9657 -12.9657 -10.8121 -10.8121 -10.8012 -10.8012 -10.7301 -10.7301 -10.6826 -10.6826 -6.3859 -6.3859 -6.3597 -6.3597 -3.0226 -3.0226 -2.9407 -2.9407 -2.4032 -2.4032 -2.2803 -2.2803 -2.2622 -2.2622 -1.9733 -1.9733 -1.8730 -1.8730 -1.4207 -1.4207 -1.3348 -1.3348 -1.1800 -1.1800 -0.2291 -0.2291 -0.0862 -0.0862 0.0105 0.0105 0.0912 0.0912 0.2467 0.2467 0.3669 0.3669 0.5039 0.5039 1.0656 1.0656 1.7458 1.7458 2.0779 2.0779 2.1882 2.1882 2.6428 2.6428 2.6698 2.6698 3.0880 3.0880 3.9286 3.9286 4.0698 4.0698 4.3493 4.3493 4.5495 4.5495 5.0114 5.0114 5.0671 5.0671 5.2013 5.2013 5.4145 5.4145 5.6897 5.6897 5.8965 5.8965 6.4127 6.4127 6.5639 6.5639 6.9060 6.9060 7.0057 7.0057 7.0466 7.0466 9.1441 9.1441 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 0.9381 0.9381 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 0.2188 ( 6110 PWs) bands (ev): -14.6175 -14.6175 -14.1165 -14.1165 -13.1547 -13.1547 -12.9095 -12.9095 -10.8107 -10.8107 -10.8009 -10.8009 -10.7281 -10.7281 -10.6846 -10.6846 -6.3763 -6.3763 -6.3573 -6.3573 -3.0209 -3.0209 -2.9345 -2.9345 -2.3904 -2.3904 -2.2720 -2.2720 -2.2453 -2.2453 -1.9723 -1.9723 -1.8836 -1.8836 -1.3962 -1.3962 -1.3326 -1.3326 -1.2173 -1.2173 -0.6514 -0.6514 -0.0862 -0.0862 -0.0726 -0.0726 0.0945 0.0945 0.1772 0.1772 0.4932 0.4932 0.9228 0.9228 1.0052 1.0052 2.0453 2.0453 2.0595 2.0595 2.2299 2.2299 2.6766 2.6766 2.7362 2.7362 2.9836 2.9836 3.7520 3.7520 3.9435 3.9435 4.2257 4.2257 4.6946 4.6946 5.0422 5.0422 5.0679 5.0679 5.2487 5.2487 5.4567 5.4567 5.6826 5.6826 5.8875 5.8875 6.3307 6.3307 6.5541 6.5541 6.8924 6.8924 6.9956 6.9956 7.0758 7.0758 8.9045 8.9045 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 0.4044 0.4044 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 0.4619-0.0000 ( 6090 PWs) bands (ev): -14.4797 -14.4797 -14.2138 -14.2138 -12.9903 -12.9903 -12.8851 -12.8851 -11.0538 -11.0538 -10.9448 -10.9448 -10.7422 -10.7422 -10.7088 -10.7088 -6.5028 -6.5028 -6.4809 -6.4809 -2.9660 -2.9660 -2.9354 -2.9354 -2.3076 -2.3076 -2.2602 -2.2602 -2.2427 -2.2427 -2.0438 -2.0438 -1.8534 -1.8534 -1.4134 -1.4134 -1.2332 -1.2332 -1.1709 -1.1709 -0.2075 -0.2075 -0.0592 -0.0592 -0.0416 -0.0416 0.1854 0.1854 0.6380 0.6380 0.9185 0.9185 1.2401 1.2401 1.4317 1.4317 2.1574 2.1574 2.3239 2.3239 2.4078 2.4078 2.7606 2.7606 2.7910 2.7910 3.1331 3.1331 3.5386 3.5386 3.7552 3.7552 3.8374 3.8374 4.1209 4.1209 4.3586 4.3586 4.7155 4.7155 4.7832 4.7832 4.9359 4.9359 5.5525 5.5525 5.7915 5.7915 5.8417 5.8417 6.0190 6.0190 6.9935 6.9935 7.0391 7.0391 7.4798 7.4798 8.9873 8.9873 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 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 0.2188 ( 6101 PWs) bands (ev): -14.4773 -14.4773 -14.2133 -14.2133 -12.9950 -12.9950 -12.8879 -12.8879 -11.0386 -11.0386 -10.9566 -10.9566 -10.7421 -10.7421 -10.7089 -10.7089 -6.4923 -6.4923 -6.4745 -6.4745 -2.9655 -2.9655 -2.9317 -2.9317 -2.3008 -2.3008 -2.2527 -2.2527 -2.2379 -2.2379 -2.0191 -2.0191 -1.8790 -1.8790 -1.3899 -1.3899 -1.2710 -1.2710 -1.1969 -1.1969 -0.4286 -0.4286 -0.0394 -0.0394 0.0083 0.0083 0.0251 0.0251 0.7400 0.7400 0.8821 0.8821 1.3397 1.3397 1.6231 1.6231 2.1964 2.1964 2.2443 2.2443 2.5428 2.5428 2.7290 2.7290 2.8728 2.8728 3.0545 3.0545 3.4399 3.4399 3.8627 3.8627 3.9190 3.9190 4.2120 4.2120 4.3939 4.3939 4.6605 4.6605 4.8003 4.8003 4.8208 4.8208 5.4562 5.4562 5.8013 5.8013 5.8546 5.8546 5.9382 5.9382 7.0072 7.0072 7.0739 7.0739 7.4650 7.4650 8.8157 8.8157 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4128 0.4128 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 ( 6124 PWs) bands (ev): -14.5157 -14.5157 -14.1861 -14.1861 -13.0095 -13.0095 -12.9044 -12.9044 -10.9922 -10.9922 -10.9023 -10.9023 -10.7535 -10.7535 -10.7207 -10.7207 -6.4756 -6.4756 -6.4587 -6.4587 -2.9754 -2.9754 -2.9382 -2.9382 -2.3235 -2.3235 -2.2599 -2.2599 -2.2528 -2.2528 -2.0029 -2.0029 -1.8737 -1.8737 -1.4127 -1.4127 -1.2791 -1.2791 -1.1790 -1.1790 -0.2106 -0.2106 -0.1489 -0.1489 0.0059 0.0059 0.2715 0.2715 0.5006 0.5006 0.9319 0.9319 0.9876 0.9876 1.3618 1.3618 2.1127 2.1127 2.1650 2.1650 2.3480 2.3480 2.6344 2.6344 2.8737 2.8737 3.1884 3.1884 3.6390 3.6390 3.8147 3.8147 3.8986 3.8986 4.0187 4.0187 4.5513 4.5513 4.6905 4.6905 5.1002 5.1002 5.2276 5.2276 5.4724 5.4724 5.5146 5.5146 6.2568 6.2568 6.3460 6.3460 6.8012 6.8012 6.8802 6.8802 7.3822 7.3822 9.0831 9.0850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1764 0.1764 0.0096 0.0096 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 0.2188 ( 6098 PWs) bands (ev): -14.5124 -14.5124 -14.1860 -14.1860 -13.0421 -13.0421 -12.8779 -12.8779 -10.9800 -10.9800 -10.9128 -10.9128 -10.7508 -10.7508 -10.7238 -10.7238 -6.4641 -6.4641 -6.4522 -6.4522 -2.9744 -2.9744 -2.9349 -2.9349 -2.3149 -2.3149 -2.2552 -2.2552 -2.2486 -2.2486 -1.9886 -1.9886 -1.8952 -1.8952 -1.3960 -1.3960 -1.2966 -1.2966 -1.2190 -1.2190 -0.4263 -0.4263 -0.1435 -0.1435 0.0183 0.0183 0.2243 0.2243 0.4278 0.4278 0.8817 0.8817 1.2627 1.2627 1.5007 1.5007 2.1253 2.1253 2.1959 2.1959 2.4520 2.4520 2.6146 2.6146 2.9290 2.9290 3.1620 3.1620 3.4133 3.4133 3.7575 3.7575 4.0881 4.0881 4.3127 4.3127 4.5111 4.5111 4.5999 4.5999 4.9968 4.9968 5.1297 5.1297 5.3508 5.3508 5.6108 5.6108 6.2867 6.2867 6.3359 6.3359 6.8073 6.8073 6.8797 6.8797 7.3644 7.3644 8.8944 8.8946 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9994 0.9994 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 ( 6094 PWs) bands (ev): -14.4009 -14.4009 -14.2795 -14.2795 -12.9345 -12.9345 -12.8760 -12.8760 -11.1055 -11.1055 -10.9657 -10.9657 -10.7704 -10.7704 -10.7525 -10.7525 -6.5253 -6.5253 -6.5140 -6.5140 -2.9518 -2.9518 -2.9387 -2.9387 -2.2866 -2.2866 -2.2597 -2.2597 -2.2408 -2.2408 -2.0083 -2.0083 -1.8757 -1.8757 -1.3897 -1.3897 -1.2663 -1.2663 -1.1651 -1.1651 -0.2341 -0.2341 -0.1381 -0.1381 -0.1090 -0.1090 0.5492 0.5492 0.8165 0.8165 1.2688 1.2688 1.4810 1.4810 1.6061 1.6061 1.9412 1.9412 2.3018 2.3018 2.6027 2.6027 2.6754 2.6754 2.8809 2.8809 3.0704 3.0704 3.3552 3.3552 3.5528 3.5528 3.7777 3.7777 3.9266 3.9266 4.3213 4.3213 4.5665 4.5665 4.5782 4.5782 4.7862 4.7862 5.6231 5.6231 5.8844 5.8844 5.9397 5.9397 6.0545 6.0545 6.6060 6.6060 6.7695 6.7695 7.6033 7.6033 8.9694 8.9694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2188 ( 6082 PWs) bands (ev): -14.3995 -14.3995 -14.2786 -14.2786 -12.9342 -12.9342 -12.8820 -12.8820 -11.0925 -11.0925 -10.9782 -10.9782 -10.7693 -10.7693 -10.7540 -10.7540 -6.5123 -6.5123 -6.5038 -6.5038 -2.9512 -2.9512 -2.9372 -2.9372 -2.2796 -2.2796 -2.2589 -2.2589 -2.2392 -2.2392 -2.0028 -2.0028 -1.9015 -1.9015 -1.3789 -1.3789 -1.3036 -1.3036 -1.1938 -1.1938 -0.2793 -0.2793 -0.1926 -0.1926 -0.0881 -0.0881 0.4585 0.4585 0.8332 0.8332 1.2352 1.2352 1.5570 1.5570 1.7129 1.7129 1.9869 1.9869 2.1751 2.1751 2.6530 2.6530 2.7703 2.7703 2.8895 2.8895 3.1299 3.1299 3.3614 3.3614 3.8521 3.8521 3.8703 3.8703 3.9932 3.9932 4.2550 4.2550 4.3519 4.3519 4.4930 4.4930 4.6857 4.6857 5.6422 5.6422 5.8199 5.8199 5.9612 5.9612 6.0349 6.0349 6.6611 6.6611 6.7574 6.7574 7.6035 7.6035 8.7801 8.7801 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2188 ( 6110 PWs) bands (ev): -14.6174 -14.6174 -14.1164 -14.1164 -13.1584 -13.1584 -12.9053 -12.9053 -10.8075 -10.8075 -10.8052 -10.8052 -10.7268 -10.7268 -10.6859 -10.6859 -6.3745 -6.3745 -6.3573 -6.3573 -3.0207 -3.0207 -2.9349 -2.9349 -2.3892 -2.3892 -2.2738 -2.2738 -2.2441 -2.2441 -1.9841 -1.9841 -1.8849 -1.8849 -1.4121 -1.4121 -1.3430 -1.3430 -1.2048 -1.2048 -0.6106 -0.6106 -0.0658 -0.0658 -0.0340 -0.0340 0.1122 0.1122 0.1883 0.1883 0.3825 0.3825 0.7919 0.7919 1.1470 1.1470 1.9328 1.9328 2.1563 2.1563 2.2918 2.2918 2.5810 2.5810 2.7519 2.7519 2.9713 2.9713 3.7934 3.7934 3.9965 3.9965 4.4148 4.4148 4.4850 4.4850 5.0152 5.0152 5.0609 5.0609 5.1802 5.1802 5.3848 5.3848 5.6987 5.6987 5.9801 5.9801 6.4742 6.4742 6.5119 6.5119 6.8669 6.8669 7.0011 7.0011 7.0360 7.0360 8.8951 8.8951 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 0.9926 0.9926 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 0.4619-0.2188 ( 6101 PWs) bands (ev): -14.4772 -14.4772 -14.2132 -14.2132 -13.0114 -13.0114 -12.8701 -12.8701 -11.0444 -11.0444 -10.9530 -10.9530 -10.7410 -10.7410 -10.7099 -10.7099 -6.4899 -6.4899 -6.4746 -6.4746 -2.9653 -2.9653 -2.9320 -2.9320 -2.2995 -2.2995 -2.2524 -2.2524 -2.2380 -2.2380 -2.0364 -2.0364 -1.8760 -1.8760 -1.4019 -1.4019 -1.2652 -1.2652 -1.1916 -1.1916 -0.4272 -0.4272 -0.0392 -0.0392 -0.0048 -0.0048 0.0765 0.0765 0.8026 0.8026 0.8771 0.8771 1.1918 1.1918 1.6783 1.6783 2.2037 2.2037 2.2129 2.2129 2.5502 2.5502 2.6578 2.6578 2.8124 2.8124 3.1385 3.1385 3.6398 3.6398 3.8021 3.8021 4.1244 4.1244 4.2289 4.2289 4.3133 4.3133 4.3846 4.3846 4.7410 4.7410 4.8355 4.8355 5.5087 5.5087 5.7945 5.7945 5.8884 5.8884 5.9968 5.9968 6.9976 6.9976 7.0645 7.0645 7.4740 7.4740 8.8177 8.8178 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0147 0.0147 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 5.4515 ev ! total energy = -500.26769500 Ry Harris-Foulkes estimate = -500.26769501 Ry estimated scf accuracy < 8.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -133.70461270 Ry hartree contribution = 121.94057658 Ry xc contribution = -113.11243563 Ry ewald contribution = -375.39083667 Ry smearing contrib. (-TS) = -0.00038659 Ry convergence has been achieved in 19 iterations Writing output data file CdSO4.save init_run : 2.33s CPU 2.65s WALL ( 1 calls) electrons : 78.86s CPU 85.65s WALL ( 1 calls) Called by init_run: wfcinit : 1.10s CPU 1.24s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 61.01s CPU 62.37s WALL ( 19 calls) sum_band : 12.98s CPU 15.42s WALL ( 19 calls) v_of_rho : 0.35s CPU 0.35s WALL ( 20 calls) v_h : 0.03s CPU 0.03s WALL ( 20 calls) v_xc : 0.32s CPU 0.32s WALL ( 20 calls) newd : 4.36s CPU 7.22s WALL ( 20 calls) mix_rho : 0.20s CPU 0.20s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.22s WALL ( 468 calls) cegterg : 58.71s CPU 59.53s WALL ( 228 calls) Called by sum_band: sum_band:bec : 1.31s CPU 1.33s WALL ( 228 calls) addusdens : 3.50s CPU 5.79s WALL ( 19 calls) Called by *egterg: h_psi : 33.88s CPU 34.19s WALL ( 970 calls) s_psi : 3.53s CPU 3.47s WALL ( 970 calls) g_psi : 0.06s CPU 0.08s WALL ( 730 calls) cdiaghg : 15.21s CPU 15.43s WALL ( 958 calls) cegterg:over : 2.59s CPU 2.53s WALL ( 730 calls) cegterg:upda : 1.88s CPU 2.00s WALL ( 730 calls) cegterg:last : 0.76s CPU 0.80s WALL ( 234 calls) cdiaghg:chol : 0.85s CPU 0.93s WALL ( 958 calls) cdiaghg:inve : 0.66s CPU 0.69s WALL ( 958 calls) cdiaghg:para : 1.16s CPU 1.22s WALL ( 1916 calls) Called by h_psi: h_psi:vloc : 27.02s CPU 27.49s WALL ( 970 calls) h_psi:vnl : 6.70s CPU 6.55s WALL ( 970 calls) add_vuspsi : 3.25s CPU 3.35s WALL ( 970 calls) General routines calbec : 4.72s CPU 4.40s WALL ( 1198 calls) fft : 0.85s CPU 0.85s WALL ( 604 calls) ffts : 0.03s CPU 0.03s WALL ( 156 calls) fftw : 27.49s CPU 28.27s WALL ( 282652 calls) interpolate : 0.21s CPU 0.21s WALL ( 156 calls) Parallel routines fft_scatter : 9.38s CPU 9.74s WALL ( 283412 calls) PWSCF : 1m24.56s CPU 1m33.60s WALL This run was terminated on: 16:54: 0 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=