Program PWSCF v.5.1.1 starts on 3Jun2016 at 17:18:55 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 Subspace diagonalization in iterative solution of the eigenvalue problem: scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 18 5 925 412 69 Max 32 19 6 931 439 74 Sum 1489 885 277 44581 20319 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.6419 a.u. unit-cell volume = 453.4542 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 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)= 7.641863 celldm(2)= 1.000000 celldm(3)= 1.016098 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 1.016098 ) 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 0.984157 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 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 1271 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 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 Hf 12.00 178.49000 Hf( 1.00) O 6.00 15.99940 O( 1.00) Sr 10.00 87.62000 Sr( 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 5) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 6) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 6) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_4v (4mm) there are 7 classes and 2 irreducible representations the character table: E -E 2C4 -2C4 C2 2s_v 2s_d -C2 -2s_v -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C4 3 4 2s_v-2s_v 5 -5 6 -6 2s_d-2s_d 7 -7 -8 8 -E -1 -2C4 -3 -4 Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1640261), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3280522), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.4920784), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1640261), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3280522), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.4920784), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1640261), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3280522), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.4920784), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1640261), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3280522), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.4920784), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1640261), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3280522), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.4920784), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1640261), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3280522), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.4920784), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1640261), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3280522), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.4920784), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1640261), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3280522), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.4920784), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1640261), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3280522), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.4920784), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1640261), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3280522), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.4920784), wk = 0.0046296 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0185185 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0370370 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0370370 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0185185 k( 9) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0185185 k( 10) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0370370 k( 11) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0370370 k( 12) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0185185 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0092593 k( 14) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0185185 k( 15) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0185185 k( 16) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0092593 k( 17) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 18) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0370370 k( 19) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 20) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0185185 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0370370 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0740741 k( 23) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 24) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0370370 k( 25) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0185185 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0370370 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0370370 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0185185 k( 29) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 30) = ( 0.3333333 0.3333333 0.1666667), wk = 0.0370370 k( 31) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 32) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0185185 k( 33) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0185185 k( 34) = ( 0.3333333 -0.5000000 0.1666667), wk = 0.0370370 k( 35) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0370370 k( 36) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0185185 k( 37) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0046296 k( 38) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0092593 k( 39) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0092593 k( 40) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0046296 Dense grid: 44581 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20319 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 116, 48) NL pseudopotentials 0.10 Mb ( 58, 110) Each V/rho on FFT grid 0.03 Mb ( 2025) Each G-vector array 0.01 Mb ( 931) G-vector shells 0.00 Mb ( 462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 116, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 110, 2, 48) Arrays for rho mixing 0.25 Mb ( 2025, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 39.99059, renormalised to 40.00000 Starting wfc are 60 randomized atomic wfcs total cpu time spent up to now is 40.1 secs per-process dynamical memory: 30.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 45.4 secs total energy = -292.98611108 Ry Harris-Foulkes estimate = -293.74132641 Ry estimated scf accuracy < 1.76189662 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 3.0 total cpu time spent up to now is 49.8 secs total energy = -293.40598500 Ry Harris-Foulkes estimate = -293.41041682 Ry estimated scf accuracy < 0.04708881 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 6.7 total cpu time spent up to now is 56.6 secs total energy = -293.41866015 Ry Harris-Foulkes estimate = -293.42065883 Ry estimated scf accuracy < 0.02045195 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.11E-05, avg # of iterations = 1.1 total cpu time spent up to now is 59.7 secs total energy = -293.41973145 Ry Harris-Foulkes estimate = -293.41957935 Ry estimated scf accuracy < 0.00117401 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.94E-06, avg # of iterations = 6.7 total cpu time spent up to now is 66.5 secs total energy = -293.42013692 Ry Harris-Foulkes estimate = -293.42032911 Ry estimated scf accuracy < 0.00067297 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 1.1 total cpu time spent up to now is 69.5 secs total energy = -293.42006782 Ry Harris-Foulkes estimate = -293.42016307 Ry estimated scf accuracy < 0.00023655 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.91E-07, avg # of iterations = 4.0 total cpu time spent up to now is 74.7 secs total energy = -293.42020452 Ry Harris-Foulkes estimate = -293.42020885 Ry estimated scf accuracy < 0.00011996 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 1.0 total cpu time spent up to now is 77.7 secs total energy = -293.42018220 Ry Harris-Foulkes estimate = -293.42020502 Ry estimated scf accuracy < 0.00010704 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.68E-07, avg # of iterations = 1.4 total cpu time spent up to now is 80.8 secs total energy = -293.42017413 Ry Harris-Foulkes estimate = -293.42018669 Ry estimated scf accuracy < 0.00003993 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.98E-08, avg # of iterations = 3.0 total cpu time spent up to now is 84.9 secs total energy = -293.42018122 Ry Harris-Foulkes estimate = -293.42018059 Ry estimated scf accuracy < 0.00000149 Ry iteration # 11 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 3.8 total cpu time spent up to now is 89.2 secs total energy = -293.42018018 Ry Harris-Foulkes estimate = -293.42018162 Ry estimated scf accuracy < 0.00000269 Ry iteration # 12 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-09, avg # of iterations = 3.8 total cpu time spent up to now is 94.2 secs total energy = -293.42018086 Ry Harris-Foulkes estimate = -293.42018098 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.78E-10, avg # of iterations = 3.4 total cpu time spent up to now is 98.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2541 PWs) bands (ev): -49.5125 -49.5125 -23.9582 -23.9582 -23.2596 -23.2596 -16.4186 -16.4186 -16.4038 -16.4038 -7.3509 -7.3509 -6.6569 -6.6569 -6.5544 -6.5544 -5.9670 -5.9670 -4.8735 -4.8735 -4.8293 -4.8293 7.2742 7.2742 7.8853 7.8853 7.9682 7.9682 8.5341 8.5341 8.6225 8.6225 8.6433 8.6433 9.1653 9.1653 9.4325 9.4325 9.4866 9.4866 13.6900 13.6900 13.8761 13.8761 14.0964 14.0964 14.6649 14.6649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1640 ( 2557 PWs) bands (ev): -49.5123 -49.5123 -23.9637 -23.9637 -23.2561 -23.2561 -16.4476 -16.4476 -16.4166 -16.4166 -7.3908 -7.3908 -6.6508 -6.6508 -6.3800 -6.3800 -5.9122 -5.9122 -4.8690 -4.8690 -4.7579 -4.7579 7.0938 7.0938 7.6929 7.6929 7.8860 7.8860 8.3641 8.3641 8.3820 8.3820 8.4035 8.4035 8.6218 8.6218 9.2179 9.2179 9.4397 9.4397 13.8232 13.8232 14.4659 14.4659 14.6642 14.6642 15.2244 15.2244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3281 ( 2537 PWs) bands (ev): -49.5118 -49.5118 -23.9743 -23.9743 -23.2491 -23.2491 -16.5315 -16.5315 -16.4125 -16.4125 -7.5197 -7.5197 -6.6385 -6.6385 -5.9396 -5.9396 -5.8037 -5.8037 -4.8601 -4.8601 -4.6184 -4.6184 6.2888 6.2888 7.4214 7.4214 7.7107 7.7107 7.7439 7.7439 7.9754 7.9754 8.0289 8.0289 8.0638 8.0638 9.1462 9.1462 9.4402 9.4402 14.0999 14.0999 15.7407 15.7407 15.9447 15.9447 16.2054 16.2054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4921 ( 2546 PWs) bands (ev): -49.5116 -49.5116 -23.9797 -23.9797 -23.2456 -23.2456 -16.5720 -16.5720 -16.4105 -16.4105 -7.5885 -7.5885 -6.6324 -6.6324 -5.8382 -5.8382 -5.5999 -5.5999 -4.8557 -4.8557 -4.5510 -4.5510 5.7159 5.7159 7.3174 7.3174 7.5256 7.5256 7.6136 7.6136 7.7959 7.7959 7.8841 7.8841 7.9262 7.9262 9.1221 9.1221 9.4387 9.4387 14.2663 14.2663 16.5629 16.5629 16.6593 16.6593 16.8011 16.8013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 2531 PWs) bands (ev): -49.5122 -49.5122 -23.9660 -23.9630 -23.2563 -23.2544 -16.4719 -16.4645 -16.4048 -16.4030 -7.3604 -7.3150 -6.5997 -6.5715 -6.5487 -6.4738 -5.8876 -5.8828 -4.8518 -4.8373 -4.7952 -4.7411 7.0705 7.1148 7.5860 7.7369 7.8267 7.8496 8.2722 8.3010 8.3894 8.3963 8.4871 8.4914 8.6465 8.6775 9.1686 9.2275 9.4206 9.4436 13.9380 14.0229 14.3280 14.3699 14.4577 14.5841 15.2060 15.2176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1640 ( 2556 PWs) bands (ev): -49.5120 -49.5120 -23.9713 -23.9681 -23.2534 -23.2512 -16.4876 -16.4752 -16.4352 -16.4316 -7.3400 -7.2972 -6.5924 -6.5527 -6.4414 -6.3752 -5.8223 -5.8203 -4.8360 -4.8201 -4.7514 -4.6964 6.8536 6.9707 7.2661 7.5967 7.6556 7.7496 7.9020 7.9686 8.1890 8.1910 8.4893 8.5000 8.6037 8.6048 8.9208 8.9360 9.2326 9.2352 14.3229 14.4104 14.6586 14.6792 14.7608 14.8955 15.6741 15.6813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.3281 ( 2559 PWs) bands (ev): -49.5116 -49.5116 -23.9814 -23.9777 -23.2476 -23.2449 -16.5555 -16.5442 -16.4479 -16.4450 -7.3888 -7.3609 -6.5653 -6.5451 -6.1544 -6.0507 -5.6783 -5.6395 -4.8055 -4.7944 -4.6481 -4.5997 6.2325 6.2720 6.7555 6.7897 7.3887 7.4264 7.6328 7.6508 7.8339 7.8444 7.9962 8.0125 8.5809 8.5869 8.8681 8.8702 9.1818 9.1873 14.6932 14.7106 15.6542 15.6762 15.9121 15.9617 16.5438 16.5457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.4921 ( 2548 PWs) bands (ev): -49.5113 -49.5113 -23.9863 -23.9824 -23.2447 -23.2417 -16.5940 -16.5837 -16.4476 -16.4454 -7.4333 -7.4117 -6.5482 -6.5352 -6.0442 -5.9301 -5.5365 -5.4859 -4.7807 -4.7722 -4.5956 -4.5509 5.7071 5.7121 6.4835 6.5293 7.2871 7.3601 7.5407 7.5707 7.6935 7.7086 7.8606 7.8698 8.5772 8.5862 8.8086 8.8153 9.1695 9.1726 14.8563 14.8613 16.3852 16.4000 16.6494 16.6895 16.9235 16.9329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 2551 PWs) bands (ev): -49.5116 -49.5116 -23.9792 -23.9762 -23.2478 -23.2460 -16.5720 -16.5639 -16.3999 -16.3992 -7.4808 -7.4468 -6.5362 -6.5205 -6.1903 -6.0655 -5.7684 -5.7150 -4.8312 -4.8245 -4.6171 -4.5825 6.1777 6.2077 7.3731 7.4846 7.6349 7.6671 7.7335 7.7811 7.8929 7.9213 8.0013 8.0122 8.2280 8.2299 9.0697 9.0844 9.3567 9.3645 14.2804 14.3222 15.3315 15.3927 15.7515 15.8192 16.3095 16.3112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1640 ( 2548 PWs) bands (ev): -49.5114 -49.5114 -23.9832 -23.9801 -23.2458 -23.2437 -16.5843 -16.5745 -16.4325 -16.4312 -7.3727 -7.3295 -6.4656 -6.4185 -6.2520 -6.1738 -5.6715 -5.6411 -4.7956 -4.7809 -4.6233 -4.5811 6.1377 6.1436 6.7990 6.8795 7.4122 7.4405 7.6049 7.6125 7.8233 7.8272 7.9885 7.9986 8.5811 8.5830 8.8761 8.8915 9.1122 9.1141 14.8103 14.8649 15.4535 15.4974 15.8247 15.9107 16.4929 16.4999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3281 ( 2555 PWs) bands (ev): -49.5110 -49.5110 -23.9915 -23.9879 -23.2418 -23.2391 -16.6262 -16.6143 -16.4773 -16.4733 -7.2140 -7.1543 -6.4619 -6.3461 -6.1788 -6.1595 -5.5028 -5.4781 -4.7223 -4.6990 -4.6079 -4.5558 5.8717 5.9149 6.1800 6.2527 6.5977 6.6080 7.3479 7.3576 7.5110 7.5233 8.0433 8.0437 8.2789 8.2899 9.0049 9.0065 9.3596 9.3616 15.7669 15.8713 16.0135 16.0169 16.1107 16.2650 16.9166 16.9233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.4921 ( 2554 PWs) bands (ev): -49.5108 -49.5108 -23.9957 -23.9918 -23.2397 -23.2368 -16.6550 -16.6431 -16.4891 -16.4849 -7.1629 -7.0990 -6.4726 -6.3599 -6.1293 -6.1033 -5.3905 -5.3683 -4.6698 -4.6534 -4.5784 -4.5301 5.6717 5.6760 5.7104 5.7414 6.3770 6.4513 7.2533 7.2694 7.3744 7.3924 8.1008 8.1169 8.2276 8.2315 8.9771 8.9793 9.4938 9.4974 15.9891 16.0220 16.5714 16.5993 16.7365 16.7610 16.8113 16.8291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 2544 PWs) bands (ev): -49.5114 -49.5114 -23.9841 -23.9841 -23.2427 -23.2427 -16.6157 -16.6157 -16.3971 -16.3971 -7.5441 -7.5441 -6.5078 -6.5078 -5.9710 -5.9710 -5.5882 -5.5882 -4.8106 -4.8106 -4.5174 -4.5174 5.5894 5.5894 7.4047 7.4047 7.5063 7.5063 7.5671 7.5671 7.6396 7.6396 7.8520 7.8520 8.1059 8.1059 9.0390 9.0390 9.3397 9.3397 14.4926 14.4926 15.9568 15.9568 16.4791 16.4791 16.7785 16.7785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1640 ( 2562 PWs) bands (ev): -49.5112 -49.5112 -23.9878 -23.9878 -23.2410 -23.2410 -16.6273 -16.6273 -16.4302 -16.4302 -7.4068 -7.4068 -6.4045 -6.4045 -6.0902 -6.0902 -5.5183 -5.5183 -4.7594 -4.7594 -4.5347 -4.5347 5.5781 5.5781 6.5543 6.5543 7.3788 7.3788 7.4583 7.4583 7.6958 7.6958 7.8630 7.8630 8.5912 8.5912 8.8055 8.8055 9.0786 9.0786 15.0189 15.0189 16.0754 16.0754 16.5286 16.5286 17.0222 17.0223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.3281 ( 2552 PWs) bands (ev): -49.5107 -49.5107 -23.9949 -23.9949 -23.2375 -23.2375 -16.6634 -16.6634 -16.4795 -16.4795 -7.1459 -7.1459 -6.2998 -6.2998 -6.2009 -6.2009 -5.3800 -5.3800 -4.6631 -4.6631 -4.5333 -4.5333 5.5331 5.5331 5.8175 5.8175 6.4161 6.4161 7.2687 7.2687 7.3658 7.3658 8.0964 8.0964 8.2559 8.2559 8.9556 8.9556 9.4867 9.4867 16.0647 16.0647 16.5014 16.5014 16.6593 16.6593 16.7891 16.7891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.4921 ( 2548 PWs) bands (ev): -49.5105 -49.5105 -23.9984 -23.9984 -23.2357 -23.2357 -16.6882 -16.6882 -16.4959 -16.4959 -7.0141 -7.0141 -6.3687 -6.3687 -6.1655 -6.1655 -5.2912 -5.2912 -4.6048 -4.6048 -4.5072 -4.5072 5.4231 5.4231 5.5493 5.5493 5.8870 5.8870 7.1777 7.1777 7.2355 7.2355 8.2068 8.2068 8.2512 8.2512 8.9250 8.9250 9.7030 9.7030 16.5030 16.5030 16.6226 16.6226 16.6619 16.6619 16.9988 16.9988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 2554 PWs) bands (ev): -49.5119 -49.5119 -23.9726 -23.9688 -23.2526 -23.2507 -16.4971 -16.4970 -16.4327 -16.4193 -7.2746 -7.2213 -6.6366 -6.5557 -6.4564 -6.4467 -5.8577 -5.7559 -4.8367 -4.8202 -4.7497 -4.6806 6.9121 6.9123 7.3795 7.4356 7.5572 7.5993 7.9053 8.0610 8.2061 8.2198 8.4599 8.5019 8.6350 8.6384 8.8963 8.9040 9.2540 9.3625 14.3396 14.4418 14.5631 14.5769 14.7816 14.8574 15.6679 15.6907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1640 ( 2552 PWs) bands (ev): -49.5117 -49.5117 -23.9773 -23.9733 -23.2500 -23.2478 -16.4965 -16.4960 -16.4758 -16.4632 -7.2147 -7.1652 -6.6020 -6.5568 -6.3860 -6.3470 -5.7993 -5.7196 -4.8246 -4.8234 -4.7219 -4.6386 6.6908 6.7626 7.1773 7.2963 7.4258 7.4262 7.7107 7.8387 7.9625 7.9834 8.2376 8.3182 8.8294 8.8313 8.8678 8.8800 8.9112 8.9129 14.6764 14.7285 14.8235 14.9012 15.0378 15.1478 15.9392 15.9524 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.3281 ( 2551 PWs) bands (ev): -49.5113 -49.5113 -23.9867 -23.9823 -23.2448 -23.2420 -16.5627 -16.5500 -16.4913 -16.4913 -7.2182 -7.1904 -6.5021 -6.4876 -6.2125 -6.0647 -5.6227 -5.6133 -4.8112 -4.7711 -4.6764 -4.5688 6.1862 6.2440 6.6305 6.6996 6.9856 6.9905 7.2712 7.2797 7.7041 7.7154 8.1705 8.1956 8.7535 8.7553 8.7878 8.7888 8.9235 8.9251 15.0852 15.1241 15.7346 15.7423 15.9633 16.0322 16.6487 16.6503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.4921 ( 2556 PWs) bands (ev): -49.5111 -49.5111 -23.9915 -23.9869 -23.2422 -23.2391 -16.6034 -16.5909 -16.4900 -16.4899 -7.2512 -7.2315 -6.4696 -6.4393 -6.1358 -5.9373 -5.5296 -5.4629 -4.7872 -4.7214 -4.6578 -4.5369 5.7084 5.7135 6.3524 6.4061 6.8202 6.8356 7.1400 7.1998 7.6658 7.6770 8.1930 8.2443 8.6845 8.7022 8.7517 8.7533 8.8846 8.8895 15.2572 15.2836 16.3985 16.4087 16.5742 16.6454 17.3010 17.3208 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 2556 PWs) bands (ev): -49.5114 -49.5114 -23.9843 -23.9811 -23.2449 -23.2435 -16.5899 -16.5832 -16.4404 -16.4260 -7.3059 -7.2664 -6.5117 -6.4276 -6.3096 -6.1227 -5.8083 -5.5201 -4.8671 -4.7188 -4.6337 -4.5669 6.1486 6.1823 6.7362 6.7496 7.2487 7.4473 7.5258 7.6956 7.8135 7.9180 8.0931 8.0977 8.5740 8.6226 8.7948 8.8129 9.1279 9.2561 14.7054 14.8070 15.4790 15.5722 15.7636 15.9065 16.6043 16.6104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1640 ( 2546 PWs) bands (ev): -49.5111 -49.5111 -23.9883 -23.9849 -23.2428 -23.2412 -16.5956 -16.5869 -16.4789 -16.4642 -7.1810 -7.1331 -6.4667 -6.3852 -6.2674 -6.1275 -5.7711 -5.5023 -4.8617 -4.7281 -4.6348 -4.5616 6.1049 6.1184 6.6322 6.6975 7.0368 7.1041 7.1877 7.2707 7.5541 7.8341 8.1100 8.2422 8.7175 8.7334 8.8147 8.8316 8.9061 8.9071 15.0760 15.1638 15.6325 15.6736 15.9311 16.0178 16.5434 16.5594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.3281 ( 2544 PWs) bands (ev): -49.5107 -49.5107 -23.9965 -23.9927 -23.2387 -23.2366 -16.6255 -16.6128 -16.5332 -16.5198 -7.0086 -6.9349 -6.4513 -6.3199 -6.1603 -6.0114 -5.6238 -5.4093 -4.8401 -4.7177 -4.6421 -4.5474 5.8982 5.9341 6.2234 6.2953 6.6106 6.6288 6.8657 6.8945 7.0160 7.0225 7.9814 8.0177 8.7105 8.7201 8.7891 8.7969 9.3547 9.3567 15.7750 15.8802 16.0763 16.1541 16.3179 16.4159 16.9300 16.9664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.4921 ( 2546 PWs) bands (ev): -49.5105 -49.5105 -24.0006 -23.9967 -23.2366 -23.2343 -16.6527 -16.6399 -16.5447 -16.5339 -6.9593 -6.8819 -6.4239 -6.2565 -6.1875 -5.9342 -5.5136 -5.3096 -4.8158 -4.6854 -4.6354 -4.5368 5.6796 5.6832 5.8018 5.8488 6.4032 6.4855 6.7401 6.7747 6.9647 6.9697 7.9882 8.0531 8.7052 8.7150 8.7725 8.7784 9.4936 9.4975 15.9950 16.0729 16.5373 16.6266 16.8782 16.9445 16.9821 17.0329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 2542 PWs) bands (ev): -49.5111 -49.5111 -23.9893 -23.9878 -23.2404 -23.2404 -16.6353 -16.6309 -16.4399 -16.4254 -7.3534 -7.3450 -6.4468 -6.3977 -6.1742 -5.9490 -5.7688 -5.3376 -4.8843 -4.6440 -4.5634 -4.5203 5.5762 5.5817 6.4886 6.4886 7.2387 7.4011 7.4872 7.4889 7.5579 7.8040 7.9780 7.9871 8.5575 8.6375 8.7170 8.7296 9.0896 9.2284 14.8755 14.9762 16.0578 16.1478 16.5688 16.7014 16.8843 16.9487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1640 ( 2544 PWs) bands (ev): -49.5109 -49.5109 -23.9931 -23.9915 -23.2386 -23.2386 -16.6417 -16.6368 -16.4774 -16.4623 -7.2082 -7.1996 -6.3558 -6.3126 -6.1822 -6.0040 -5.7367 -5.3375 -4.8732 -4.6427 -4.5754 -4.5458 5.5686 5.5739 6.4024 6.4051 6.8769 6.8892 7.0493 7.1669 7.5105 7.7913 8.1859 8.3094 8.6262 8.6282 8.7879 8.8039 8.8527 8.8563 15.2638 15.3489 16.1196 16.2220 16.5608 16.7028 17.1161 17.1714 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.3281 ( 2540 PWs) bands (ev): -49.5104 -49.5104 -24.0005 -23.9989 -23.2348 -23.2348 -16.6666 -16.6623 -16.5355 -16.5208 -6.9576 -6.9036 -6.3589 -6.2213 -6.0986 -6.0336 -5.5866 -5.2661 -4.8508 -4.6416 -4.5844 -4.5686 5.5321 5.5370 5.9434 5.9460 6.4125 6.4277 6.7606 6.7752 6.9395 6.9403 8.0306 8.0689 8.6983 8.7027 8.7683 8.7750 9.4863 9.4866 16.0085 16.0739 16.4547 16.5482 16.7823 16.8654 16.9348 16.9789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.4921 ( 2536 PWs) bands (ev): -49.5102 -49.5102 -24.0043 -24.0026 -23.2329 -23.2329 -16.6872 -16.6846 -16.5534 -16.5402 -6.8341 -6.7490 -6.4019 -6.2078 -6.1726 -5.9668 -5.4706 -5.1831 -4.8216 -4.6059 -4.5922 -4.5631 5.4281 5.4313 5.7263 5.7310 5.8939 5.8974 6.7553 6.7642 6.7922 6.8061 8.0179 8.0914 8.7251 8.7308 8.7967 8.7971 9.7112 9.7113 16.3079 16.3698 16.6259 16.6306 16.7829 16.8011 17.1980 17.2397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 2556 PWs) bands (ev): -49.5108 -49.5108 -23.9940 -23.9913 -23.2389 -23.2383 -16.6482 -16.6482 -16.4779 -16.4644 -7.0374 -6.9882 -6.4619 -6.4252 -6.2423 -6.2076 -5.6256 -5.3770 -4.7868 -4.6752 -4.5765 -4.5248 5.9022 5.9306 6.1440 6.1615 6.3563 6.3661 7.3764 7.4600 7.5555 7.5703 8.1321 8.1450 8.3917 8.3931 8.9628 9.0240 9.2702 9.2702 15.7153 15.7787 15.9154 15.9395 16.1896 16.1898 17.1190 17.1749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1640 ( 2551 PWs) bands (ev): -49.5106 -49.5106 -23.9980 -23.9952 -23.2368 -23.2361 -16.6462 -16.6461 -16.5218 -16.5083 -6.8748 -6.8271 -6.4493 -6.4103 -6.1367 -6.0789 -5.6677 -5.3973 -4.8343 -4.7331 -4.6094 -4.5426 5.9091 5.9333 6.2108 6.2212 6.3357 6.3522 6.9743 7.0405 7.1488 7.1653 7.9597 7.9886 8.7505 8.7745 8.8370 8.8392 9.2735 9.2741 15.8416 15.8767 15.9796 16.0454 16.2677 16.3346 17.0358 17.0770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3281 ( 2527 PWs) bands (ev): -49.5101 -49.5101 -24.0060 -24.0030 -23.2326 -23.2316 -16.6427 -16.6421 -16.6055 -16.5925 -6.6434 -6.5909 -6.3731 -6.3403 -5.9115 -5.8708 -5.5767 -5.4151 -4.9050 -4.8391 -4.6833 -4.5979 5.8568 5.8620 6.2274 6.2710 6.3273 6.3422 6.4604 6.4734 6.7351 6.7443 6.7947 6.8089 9.1647 9.1658 9.2191 9.2220 9.4170 9.4191 16.0088 16.0876 16.2978 16.3021 16.4440 16.5282 17.3765 17.4387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.4921 ( 2532 PWs) bands (ev): -49.5099 -49.5099 -24.0102 -24.0071 -23.2304 -23.2294 -16.6513 -16.6426 -16.6357 -16.6309 -6.5881 -6.5371 -6.2719 -6.2692 -5.9594 -5.7238 -5.4221 -5.3766 -4.9223 -4.8883 -4.7016 -4.6279 5.6344 5.6412 5.9315 5.9783 6.1930 6.2225 6.4459 6.4885 6.5602 6.6099 6.6556 6.6973 9.1931 9.1946 9.3896 9.3976 9.5523 9.5532 16.0308 16.0987 16.6069 16.6813 16.7653 16.7667 17.3956 17.4301 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 2548 PWs) bands (ev): -49.5105 -49.5105 -23.9984 -23.9968 -23.2358 -23.2358 -16.6877 -16.6861 -16.4855 -16.4742 -6.9609 -6.9362 -6.3521 -6.3349 -6.3042 -6.2351 -5.5209 -5.2847 -4.7431 -4.5920 -4.5216 -4.5183 5.5303 5.5446 5.7350 5.7386 6.2455 6.2482 7.3246 7.3386 7.3741 7.4333 8.2055 8.2060 8.3386 8.3497 8.9128 8.9608 9.4009 9.4016 15.8581 15.9668 16.4179 16.4621 16.6981 16.7593 17.0981 17.1457 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1640 ( 2548 PWs) bands (ev): -49.5103 -49.5103 -24.0024 -24.0008 -23.2337 -23.2337 -16.6863 -16.6842 -16.5288 -16.5169 -6.7903 -6.7885 -6.3672 -6.2858 -6.1499 -6.0952 -5.5833 -5.3082 -4.8107 -4.6596 -4.5774 -4.5572 5.5310 5.5451 5.8568 5.8613 6.2329 6.2389 6.8588 6.8636 7.0496 7.1189 7.9862 8.0198 8.7691 8.7795 8.7972 8.8008 9.4084 9.4088 15.9717 16.0566 16.4203 16.4601 16.8716 16.9296 17.1426 17.1788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.3281 ( 2530 PWs) bands (ev): -49.5098 -49.5098 -24.0104 -24.0088 -23.2293 -23.2293 -16.6859 -16.6819 -16.6104 -16.5964 -6.5579 -6.4902 -6.3475 -6.2178 -5.7679 -5.7517 -5.7062 -5.3001 -4.9577 -4.7661 -4.7149 -4.6485 5.5074 5.5206 6.0742 6.0778 6.1685 6.1929 6.3889 6.4045 6.4845 6.4931 6.8196 6.8475 9.2634 9.2657 9.3474 9.3516 9.5170 9.5194 16.1014 16.1576 16.3879 16.4141 16.8638 16.8843 17.2928 17.3950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.4921 ( 2520 PWs) bands (ev): -49.5096 -49.5096 -24.0144 -24.0128 -23.2271 -23.2271 -16.6905 -16.6854 -16.6451 -16.6298 -6.4566 -6.3635 -6.3388 -6.1563 -5.8075 -5.5763 -5.5711 -5.1903 -5.0570 -4.7966 -4.7865 -4.6985 5.4045 5.4126 5.8938 5.8976 6.1018 6.1081 6.1537 6.1925 6.3341 6.3453 6.6547 6.7283 9.3941 9.3961 9.4640 9.4686 9.7283 9.7294 16.0991 16.1469 16.4208 16.4302 16.6563 16.6675 17.5016 17.6129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 2528 PWs) bands (ev): -49.5102 -49.5102 -24.0019 -24.0019 -23.2335 -23.2335 -16.7214 -16.7214 -16.4934 -16.4934 -6.6796 -6.6796 -6.4578 -6.4578 -6.3118 -6.3118 -5.3217 -5.3217 -4.5870 -4.5870 -4.4932 -4.4932 5.3874 5.3874 5.4655 5.4655 5.7500 5.7500 7.2368 7.2368 7.2652 7.2652 8.3224 8.3224 8.3445 8.3445 8.8730 8.8730 9.6133 9.6133 16.4081 16.4081 16.5636 16.5636 16.8434 16.8434 17.0072 17.0072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1640 ( 2532 PWs) bands (ev): -49.5100 -49.5100 -24.0062 -24.0062 -23.2312 -23.2312 -16.7187 -16.7187 -16.5365 -16.5365 -6.4929 -6.4929 -6.4222 -6.4222 -6.1884 -6.1884 -5.3613 -5.3613 -4.6649 -4.6649 -4.5762 -4.5762 5.3937 5.3937 5.6321 5.6321 5.7572 5.7572 6.8798 6.8798 6.8863 6.8863 7.9971 7.9971 8.8070 8.8070 8.8259 8.8259 9.6288 9.6288 16.4694 16.4694 16.5970 16.5970 16.7291 16.7291 17.2587 17.2587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.3281 ( 2520 PWs) bands (ev): -49.5095 -49.5095 -24.0145 -24.0145 -23.2265 -23.2265 -16.7128 -16.7128 -16.6198 -16.6198 -6.3461 -6.3461 -6.2578 -6.2578 -5.7464 -5.7464 -5.4271 -5.4271 -4.8353 -4.8353 -4.7574 -4.7574 5.3734 5.3734 5.7557 5.7557 5.9871 5.9871 6.4513 6.4513 6.4535 6.4535 6.5544 6.5544 9.4534 9.4534 9.4720 9.4720 9.6605 9.6605 16.3392 16.3392 16.4066 16.4066 16.4471 16.4471 17.7194 17.7194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.4921 ( 2520 PWs) bands (ev): -49.5093 -49.5093 -24.0188 -24.0188 -23.2242 -23.2242 -16.7100 -16.7100 -16.6599 -16.6599 -6.3057 -6.3057 -6.1642 -6.1642 -5.4659 -5.4659 -5.4485 -5.4485 -4.9327 -4.9327 -4.8568 -4.8568 5.2748 5.2748 5.7607 5.7607 5.9443 5.9443 6.1590 6.1590 6.2988 6.2988 6.3266 6.3266 9.6748 9.6748 9.7311 9.7311 9.7421 9.7421 16.1502 16.1502 16.2014 16.2014 16.2986 16.2986 17.6862 17.6862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.4386 ev ! total energy = -293.42018091 Ry Harris-Foulkes estimate = -293.42018091 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -59.67071495 Ry hartree contribution = 52.66535025 Ry xc contribution = -82.85517934 Ry ewald contribution = -203.55963686 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file SrHfO3.save init_run : 11.90s CPU 14.82s WALL ( 1 calls) electrons : 55.44s CPU 63.35s WALL ( 1 calls) Called by init_run: wfcinit : 4.48s CPU 4.69s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 47.36s CPU 48.71s WALL ( 13 calls) sum_band : 7.07s CPU 7.23s WALL ( 13 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.02s CPU 0.03s WALL ( 14 calls) newd : 0.96s CPU 0.96s WALL ( 14 calls) mix_rho : 0.03s CPU 0.03s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 1080 calls) cegterg : 45.93s CPU 46.83s WALL ( 520 calls) Called by sum_band: sum_band:bec : 1.66s CPU 1.69s WALL ( 520 calls) addusdens : 0.44s CPU 0.44s WALL ( 13 calls) Called by *egterg: h_psi : 27.50s CPU 28.35s WALL ( 2266 calls) s_psi : 3.27s CPU 3.28s WALL ( 2266 calls) g_psi : 0.05s CPU 0.05s WALL ( 1706 calls) cdiaghg : 14.52s CPU 14.82s WALL ( 2226 calls) cegterg:over : 1.69s CPU 1.69s WALL ( 1706 calls) cegterg:upda : 1.46s CPU 1.35s WALL ( 1706 calls) cegterg:last : 0.49s CPU 0.55s WALL ( 520 calls) cdiaghg:chol : 0.75s CPU 0.77s WALL ( 2226 calls) cdiaghg:inve : 0.55s CPU 0.51s WALL ( 2226 calls) cdiaghg:para : 0.95s CPU 1.13s WALL ( 4452 calls) Called by h_psi: h_psi:vloc : 23.58s CPU 24.22s WALL ( 2266 calls) h_psi:vnl : 3.88s CPU 4.08s WALL ( 2266 calls) add_vuspsi : 1.85s CPU 1.98s WALL ( 2266 calls) General routines calbec : 2.72s CPU 2.85s WALL ( 2786 calls) fft : 0.10s CPU 0.14s WALL ( 418 calls) ffts : 0.02s CPU 0.02s WALL ( 108 calls) fftw : 26.15s CPU 26.80s WALL ( 309084 calls) interpolate : 0.05s CPU 0.04s WALL ( 108 calls) Parallel routines fft_scatter : 15.09s CPU 15.13s WALL ( 309610 calls) PWSCF : 1m12.94s CPU 9m25.61s WALL This run was terminated on: 17:28:20 3Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=