Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:29: 1 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 15 10 2 1487 800 106 Max 16 11 3 1502 827 137 Sum 1111 745 211 107539 58691 9167 bravais-lattice index = 14 lattice parameter (alat) = 7.6232 a.u. unit-cell volume = 1388.8993 (a.u.)^3 number of atoms/cell = 11 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 276.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.623155 celldm(2)= 1.000000 celldm(3)= 3.620228 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 3.620228 ) 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 0.276226 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ca 10.00 40.07800 Ca( 1.00) Cu 11.00 63.54600 Cu( 1.00) Zn 12.00 65.40900 Zn( 1.00) P 5.00 30.97380 P( 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= 25 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0920752), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0920752), wk = 0.0312500 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0920752), wk = 0.0312500 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0920752), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0920752), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0920752), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0920752), wk = 0.0625000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0920752), wk = 0.0625000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0920752), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0920752), wk = 0.0625000 k( 21) = ( 0.0000000 0.1443376 -0.0920752), wk = 0.0312500 k( 22) = ( 0.0000000 0.2886751 -0.0920752), wk = 0.0312500 k( 23) = ( 0.0000000 0.4330127 -0.0920752), wk = 0.0312500 k( 24) = ( -0.1250000 0.3608439 -0.0920752), wk = 0.0625000 k( 25) = ( -0.1250000 0.5051815 -0.0920752), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0312500 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0312500 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0625000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0625000 k( 17) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 k( 21) = ( 0.0000000 0.1250000 -0.3333333), wk = 0.0312500 k( 22) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0312500 k( 23) = ( 0.0000000 0.3750000 -0.3333333), wk = 0.0312500 k( 24) = ( -0.1250000 0.3750000 -0.3333333), wk = 0.0625000 k( 25) = ( -0.1250000 0.5000000 -0.3333333), wk = 0.0625000 Dense grid: 107539 G-vectors FFT dimensions: ( 45, 45, 150) Smooth grid: 58691 G-vectors FFT dimensions: ( 36, 36, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.41 Mb ( 230, 116) NL pseudopotentials 0.66 Mb ( 115, 374) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1494) G-vector shells 0.01 Mb ( 755) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.63 Mb ( 230, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.32 Mb ( 374, 2, 116) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 95.97750, renormalised to 96.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 57.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 6.7 total cpu time spent up to now is 45.2 secs total energy = -823.93621155 Ry Harris-Foulkes estimate = -824.25445289 Ry estimated scf accuracy < 0.45362778 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 6.2 total cpu time spent up to now is 63.9 secs total energy = -823.84420674 Ry Harris-Foulkes estimate = -824.52696655 Ry estimated scf accuracy < 1.83119622 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-04, avg # of iterations = 7.6 total cpu time spent up to now is 84.1 secs total energy = -824.09503987 Ry Harris-Foulkes estimate = -824.21284083 Ry estimated scf accuracy < 0.38477636 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-04, avg # of iterations = 7.6 total cpu time spent up to now is 100.0 secs total energy = -824.14713710 Ry Harris-Foulkes estimate = -824.18305199 Ry estimated scf accuracy < 0.14039154 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 5.5 total cpu time spent up to now is 113.3 secs total energy = -824.16871175 Ry Harris-Foulkes estimate = -824.17175529 Ry estimated scf accuracy < 0.00953080 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-06, avg # of iterations = 9.0 total cpu time spent up to now is 134.5 secs total energy = -824.17027120 Ry Harris-Foulkes estimate = -824.17108743 Ry estimated scf accuracy < 0.00218335 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-06, avg # of iterations = 7.0 total cpu time spent up to now is 150.8 secs total energy = -824.17062966 Ry Harris-Foulkes estimate = -824.17074589 Ry estimated scf accuracy < 0.00028771 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 3.1 total cpu time spent up to now is 161.8 secs total energy = -824.17068553 Ry Harris-Foulkes estimate = -824.17069998 Ry estimated scf accuracy < 0.00003387 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 4.0 total cpu time spent up to now is 175.9 secs total energy = -824.17069641 Ry Harris-Foulkes estimate = -824.17069824 Ry estimated scf accuracy < 0.00000509 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-09, avg # of iterations = 2.7 total cpu time spent up to now is 186.7 secs total energy = -824.17069711 Ry Harris-Foulkes estimate = -824.17069746 Ry estimated scf accuracy < 0.00000088 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-10, avg # of iterations = 4.1 total cpu time spent up to now is 201.2 secs total energy = -824.17069736 Ry Harris-Foulkes estimate = -824.17069741 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 4.0 total cpu time spent up to now is 213.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7301 PWs) bands (ev): -31.7374 -31.7374 -31.7374 -31.7374 -31.5102 -31.5102 -13.0221 -13.0221 -13.0207 -13.0207 -12.7945 -12.7945 -12.6645 -12.6645 -12.6628 -12.6628 -12.6145 -12.6145 -12.6144 -12.6144 -12.4315 -12.4315 -12.3900 -12.3900 -2.9584 -2.9584 -2.0653 -2.0653 -1.9676 -1.9676 -1.5580 -1.5580 1.1954 1.1954 1.2429 1.2429 1.3105 1.3105 1.3620 1.3620 1.5432 1.5432 1.6237 1.6237 1.7164 1.7164 1.8576 1.8576 1.9221 1.9221 1.9295 1.9295 3.6892 3.6892 4.8366 4.8366 4.9266 4.9266 4.9600 4.9600 5.0580 5.0580 5.2258 5.2258 5.7237 5.7237 6.0168 6.0168 6.1261 6.1261 6.1625 6.1625 6.2412 6.2412 6.3532 6.3532 6.7195 6.7195 7.5996 7.5996 7.6259 7.6259 8.2514 8.2514 8.2760 8.2760 8.3165 8.3165 9.1831 9.1831 9.2195 9.2195 9.6504 9.6504 9.6771 9.6771 9.7691 9.7691 10.5850 10.5850 10.9441 10.9441 11.0894 11.0894 11.1071 11.1071 11.4616 11.4616 11.4734 11.4734 11.7415 11.7415 11.7578 11.7578 12.0814 12.0819 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8699 0.8699 0.4849 0.4849 0.0011 0.0011 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 0.0921 ( 7326 PWs) bands (ev): -31.7374 -31.7374 -31.7374 -31.7374 -31.5102 -31.5102 -13.0222 -13.0222 -13.0207 -13.0207 -12.7945 -12.7945 -12.6644 -12.6644 -12.6630 -12.6630 -12.6145 -12.6145 -12.6145 -12.6145 -12.4316 -12.4316 -12.3900 -12.3900 -2.9552 -2.9552 -2.1475 -2.1475 -1.8402 -1.8402 -1.6071 -1.6071 1.1954 1.1954 1.2429 1.2429 1.3097 1.3097 1.3620 1.3620 1.5407 1.5407 1.6237 1.6237 1.7164 1.7164 1.8578 1.8578 1.9216 1.9216 1.9294 1.9294 3.7410 3.7410 4.8366 4.8366 4.9265 4.9265 4.9599 4.9599 5.0318 5.0318 5.0579 5.0579 5.8201 5.8201 6.0405 6.0405 6.1159 6.1159 6.1630 6.1630 6.2404 6.2404 6.3283 6.3283 6.9383 6.9383 7.6011 7.6011 7.6277 7.6277 8.0479 8.0479 8.2494 8.2494 8.2695 8.2695 9.2136 9.2136 9.2463 9.2463 9.6149 9.6149 9.6442 9.6442 9.7686 9.7686 10.8637 10.8637 10.9507 10.9507 11.0712 11.0712 11.2478 11.2478 11.4705 11.4705 11.4774 11.4774 11.7111 11.7111 11.7384 11.7384 11.9917 11.9917 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9891 0.9891 0.9133 0.9133 0.0011 0.0011 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 0.1443-0.0000 ( 7299 PWs) bands (ev): -31.7364 -31.7364 -31.7364 -31.7364 -31.5092 -31.5092 -13.0261 -13.0261 -13.0240 -13.0240 -12.7983 -12.7983 -12.6676 -12.6676 -12.6644 -12.6644 -12.6240 -12.6240 -12.6238 -12.6238 -12.4337 -12.4337 -12.3991 -12.3991 -2.8304 -2.8304 -1.9652 -1.9652 -1.8434 -1.8434 -1.4835 -1.4835 1.2048 1.2048 1.2521 1.2521 1.3022 1.3022 1.3772 1.3772 1.5566 1.5566 1.6373 1.6373 1.7303 1.7303 1.8633 1.8633 1.8888 1.8888 1.9277 1.9277 3.8532 3.8532 4.7750 4.7750 4.8266 4.8266 4.9857 4.9857 5.0718 5.0718 5.2642 5.2642 5.6797 5.6797 6.0321 6.0321 6.0849 6.0849 6.1879 6.1879 6.2254 6.2254 6.4666 6.4666 6.5371 6.5371 6.8671 6.8671 7.3455 7.3455 7.4810 7.4810 8.1171 8.1171 8.1665 8.1665 8.3513 8.3513 8.5441 8.5441 8.9138 8.9138 9.1178 9.1178 10.4777 10.4777 10.7128 10.7128 11.1730 11.1730 11.4329 11.4329 11.7557 11.7557 11.8426 11.8426 11.9754 11.9754 12.0563 12.0563 12.1004 12.1004 12.2808 12.2808 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0921 ( 7324 PWs) bands (ev): -31.7364 -31.7364 -31.7364 -31.7364 -31.5092 -31.5092 -13.0262 -13.0262 -13.0240 -13.0240 -12.7984 -12.7984 -12.6675 -12.6675 -12.6645 -12.6645 -12.6240 -12.6240 -12.6238 -12.6238 -12.4337 -12.4337 -12.3991 -12.3991 -2.8279 -2.8279 -2.0272 -2.0272 -1.7443 -1.7443 -1.5235 -1.5235 1.2047 1.2047 1.2520 1.2520 1.3017 1.3017 1.3772 1.3772 1.5551 1.5551 1.6372 1.6372 1.7301 1.7301 1.8634 1.8634 1.8887 1.8887 1.9275 1.9275 3.8882 3.8882 4.7904 4.7904 4.8257 4.8257 4.9876 4.9876 5.0644 5.0644 5.1158 5.1158 5.7988 5.7988 6.0147 6.0147 6.0878 6.0878 6.1499 6.1499 6.2633 6.2633 6.3939 6.3939 6.5289 6.5289 7.0270 7.0270 7.3463 7.3463 7.5610 7.5610 7.9170 7.9170 8.1159 8.1159 8.3343 8.3343 8.6356 8.6356 8.9331 8.9331 9.0988 9.0988 10.4430 10.4430 10.9968 10.9968 11.1658 11.1658 11.3553 11.3553 11.4905 11.4905 11.7755 11.7755 11.9976 11.9976 12.0507 12.0507 12.1007 12.1007 12.1805 12.1805 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 7298 PWs) bands (ev): -31.7339 -31.7339 -31.7339 -31.7339 -31.5067 -31.5067 -13.0367 -13.0367 -13.0340 -13.0340 -12.8089 -12.8089 -12.6775 -12.6775 -12.6728 -12.6728 -12.6418 -12.6418 -12.6408 -12.6408 -12.4435 -12.4435 -12.4149 -12.4149 -2.4828 -2.4828 -1.7222 -1.7222 -1.5094 -1.5094 -1.2787 -1.2787 1.2257 1.2257 1.2817 1.2817 1.3138 1.3138 1.4083 1.4083 1.5901 1.5901 1.6646 1.6646 1.7492 1.7492 1.8148 1.8148 1.8989 1.8989 1.9513 1.9513 4.1909 4.1909 4.4747 4.4747 4.5295 4.5295 4.8755 4.8755 5.1678 5.1678 5.2320 5.2320 5.2684 5.2684 5.6556 5.6556 5.9983 5.9983 6.0750 6.0750 6.1394 6.1394 6.2296 6.2296 6.3052 6.3052 6.8053 6.8053 6.9150 6.9150 6.9623 6.9623 7.2455 7.2455 7.3535 7.3535 7.7865 7.7865 7.9583 7.9583 8.2683 8.2683 8.3115 8.3115 10.2978 10.2978 10.5798 10.5798 10.7853 10.7853 11.3619 11.3619 11.6231 11.6231 11.7865 11.7865 11.9868 11.9868 12.3571 12.3571 12.6723 12.6723 12.7164 12.7165 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0921 ( 7303 PWs) bands (ev): -31.7339 -31.7339 -31.7339 -31.7339 -31.5067 -31.5067 -13.0367 -13.0367 -13.0340 -13.0340 -12.8089 -12.8089 -12.6775 -12.6775 -12.6728 -12.6728 -12.6418 -12.6418 -12.6409 -12.6409 -12.4435 -12.4435 -12.4149 -12.4149 -2.4817 -2.4817 -1.7410 -1.7410 -1.4735 -1.4735 -1.2969 -1.2969 1.2255 1.2255 1.2816 1.2816 1.3137 1.3137 1.4083 1.4083 1.5899 1.5899 1.6646 1.6646 1.7492 1.7492 1.8149 1.8149 1.8989 1.8989 1.9510 1.9510 4.1680 4.1680 4.4513 4.4513 4.5998 4.5998 4.8950 4.8950 5.1686 5.1686 5.2140 5.2140 5.2536 5.2536 5.6594 5.6594 5.9755 5.9755 6.0956 6.0956 6.1478 6.1478 6.2110 6.2110 6.3536 6.3536 6.6510 6.6510 6.8054 6.8054 7.0360 7.0360 7.2077 7.2077 7.6047 7.6047 7.7865 7.7865 7.9289 7.9289 8.2732 8.2732 8.3066 8.3066 10.3312 10.3312 10.5883 10.5883 10.6239 10.6239 11.3484 11.3484 11.4812 11.4812 11.7390 11.7390 12.2888 12.2888 12.3891 12.3891 12.5469 12.5469 12.7513 12.7514 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 7334 PWs) bands (ev): -31.7314 -31.7314 -31.7314 -31.7314 -31.5042 -31.5042 -13.0487 -13.0487 -13.0468 -13.0468 -12.8213 -12.8213 -12.6925 -12.6925 -12.6894 -12.6894 -12.6499 -12.6499 -12.6494 -12.6494 -12.4608 -12.4608 -12.4209 -12.4209 -2.0454 -2.0454 -1.5063 -1.5063 -1.1070 -1.1070 -1.0135 -1.0135 1.2630 1.2630 1.3194 1.3194 1.3678 1.3678 1.4575 1.4575 1.6346 1.6346 1.6897 1.6897 1.7211 1.7211 1.7926 1.7926 1.9231 1.9231 2.0547 2.0547 3.5942 3.5942 3.8989 3.8989 4.0439 4.0439 4.4269 4.4269 5.1834 5.1834 5.4299 5.4299 5.4731 5.4731 5.5402 5.5402 5.6777 5.6777 6.0554 6.0554 6.0892 6.0892 6.2050 6.2050 6.2726 6.2726 6.3473 6.3473 6.3514 6.3514 6.4472 6.4472 7.2094 7.2094 7.4402 7.4402 7.5192 7.5192 7.6199 7.6199 7.7325 7.7325 7.8597 7.8597 9.9007 9.9007 10.1394 10.1394 10.1521 10.1521 11.2666 11.2666 11.4245 11.4245 11.5554 11.5554 11.9251 11.9251 12.7541 12.7541 13.1355 13.1357 13.2064 13.2067 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0921 ( 7316 PWs) bands (ev): -31.7314 -31.7314 -31.7313 -31.7313 -31.5042 -31.5042 -13.0486 -13.0486 -13.0467 -13.0467 -12.8213 -12.8213 -12.6924 -12.6924 -12.6894 -12.6894 -12.6499 -12.6499 -12.6494 -12.6494 -12.4608 -12.4608 -12.4209 -12.4209 -2.0452 -2.0452 -1.5073 -1.5073 -1.1042 -1.1042 -1.0153 -1.0153 1.2631 1.2631 1.3194 1.3194 1.3678 1.3678 1.4576 1.4576 1.6346 1.6346 1.6897 1.6897 1.7211 1.7211 1.7926 1.7926 1.9232 1.9232 2.0548 2.0548 3.5941 3.5941 3.8879 3.8879 4.0623 4.0623 4.4088 4.4088 5.2202 5.2202 5.4180 5.4180 5.4778 5.4778 5.4842 5.4842 5.7505 5.7505 6.0327 6.0327 6.1022 6.1022 6.1749 6.1749 6.3270 6.3270 6.3501 6.3501 6.3564 6.3564 6.4188 6.4188 7.0251 7.0251 7.4495 7.4495 7.6019 7.6019 7.6640 7.6640 7.7444 7.7444 7.9068 7.9068 9.9291 9.9291 10.0056 10.0056 10.1354 10.1354 11.3074 11.3074 11.3820 11.3820 11.7120 11.7120 11.9906 11.9906 12.7800 12.7801 12.9250 12.9250 13.0763 13.0763 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 7334 PWs) bands (ev): -31.7303 -31.7303 -31.7303 -31.7303 -31.5032 -31.5032 -13.0538 -13.0538 -13.0531 -13.0531 -12.8269 -12.8269 -12.6989 -12.6989 -12.6983 -12.6983 -12.6515 -12.6515 -12.6510 -12.6510 -12.4689 -12.4689 -12.4218 -12.4218 -1.8047 -1.8047 -1.4542 -1.4542 -0.9179 -0.9179 -0.8664 -0.8664 1.2974 1.2974 1.3161 1.3161 1.4021 1.4021 1.5331 1.5331 1.6486 1.6486 1.6669 1.6669 1.7563 1.7563 1.8174 1.8174 1.9721 1.9721 2.0350 2.0350 3.1112 3.1112 3.6403 3.6403 3.6945 3.6945 4.2199 4.2199 5.3562 5.3562 5.4455 5.4455 5.5990 5.5990 5.6017 5.6017 5.7067 5.7067 6.0269 6.0269 6.0893 6.0893 6.0958 6.0958 6.1517 6.1517 6.1785 6.1785 6.1978 6.1978 6.3871 6.3871 7.0709 7.0709 7.2012 7.2012 7.4482 7.4482 7.4714 7.4714 7.7602 7.7602 7.9774 7.9774 9.7522 9.7522 9.9096 9.9096 9.9284 9.9284 11.0980 11.0980 11.2254 11.2254 11.4640 11.4640 12.0620 12.0620 12.9451 12.9452 13.2828 13.2828 13.5037 13.5038 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0037 0.0037 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 = 0.0000-0.5774 0.0921 ( 7330 PWs) bands (ev): -31.7303 -31.7303 -31.7303 -31.7303 -31.5032 -31.5032 -13.0537 -13.0537 -13.0531 -13.0531 -12.8269 -12.8269 -12.6989 -12.6989 -12.6982 -12.6982 -12.6515 -12.6515 -12.6510 -12.6510 -12.4689 -12.4689 -12.4218 -12.4218 -1.8048 -1.8048 -1.4540 -1.4540 -0.9191 -0.9191 -0.8653 -0.8653 1.2974 1.2974 1.3161 1.3161 1.4021 1.4021 1.5332 1.5332 1.6486 1.6486 1.6670 1.6670 1.7564 1.7564 1.8175 1.8175 1.9722 1.9722 2.0349 2.0349 3.1128 3.1128 3.5399 3.5399 3.8840 3.8840 4.1121 4.1121 5.3575 5.3575 5.4374 5.4374 5.5982 5.5982 5.6021 5.6021 5.7277 5.7277 6.0378 6.0378 6.0849 6.0849 6.1012 6.1012 6.1465 6.1465 6.1766 6.1766 6.2136 6.2136 6.3850 6.3850 7.0805 7.0805 7.2398 7.2398 7.3463 7.3463 7.5352 7.5352 7.7400 7.7400 7.9678 7.9678 9.7012 9.7012 9.7999 9.7999 9.9965 9.9965 11.3093 11.3093 11.3258 11.3258 11.4911 11.4911 12.0610 12.0610 12.7336 12.7336 12.8607 12.8607 13.5145 13.5146 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1375 0.1375 0.0001 0.0001 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 = 0.1250 0.2165-0.0000 ( 7302 PWs) bands (ev): -31.7346 -31.7346 -31.7346 -31.7346 -31.5074 -31.5074 -13.0334 -13.0334 -13.0307 -13.0307 -12.8055 -12.8055 -12.6734 -12.6734 -12.6689 -12.6689 -12.6385 -12.6385 -12.6373 -12.6373 -12.4390 -12.4390 -12.4122 -12.4122 -2.5918 -2.5918 -1.7929 -1.7929 -1.6137 -1.6137 -1.3432 -1.3432 1.2215 1.2215 1.2653 1.2653 1.3092 1.3092 1.4003 1.4003 1.5799 1.5799 1.6568 1.6568 1.7487 1.7487 1.8359 1.8359 1.8829 1.8829 1.9395 1.9395 4.1177 4.1177 4.6001 4.6001 4.6134 4.6134 5.0912 5.0912 5.1741 5.1741 5.2723 5.2723 5.3419 5.3419 5.7278 5.7278 6.0267 6.0267 6.0806 6.0806 6.1802 6.1802 6.2263 6.2263 6.4310 6.4310 6.8374 6.8374 6.9240 6.9240 7.0058 7.0058 7.4914 7.4914 7.6210 7.6210 7.6457 7.6457 8.1299 8.1299 8.2685 8.2685 8.3924 8.3924 10.8142 10.8142 10.9168 10.9168 11.2358 11.2358 11.5116 11.5116 11.6771 11.6771 11.6894 11.6895 12.0001 12.0001 12.0173 12.0173 12.4047 12.4047 12.4448 12.4448 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0921 ( 7306 PWs) bands (ev): -31.7346 -31.7346 -31.7346 -31.7346 -31.5074 -31.5074 -13.0335 -13.0335 -13.0307 -13.0307 -12.8056 -12.8056 -12.6734 -12.6734 -12.6689 -12.6689 -12.6385 -12.6385 -12.6373 -12.6373 -12.4390 -12.4390 -12.4122 -12.4122 -2.5904 -2.5904 -1.8214 -1.8214 -1.5637 -1.5637 -1.3661 -1.3661 1.2215 1.2215 1.2651 1.2651 1.3091 1.3091 1.4003 1.4003 1.5794 1.5794 1.6568 1.6568 1.7486 1.7486 1.8360 1.8360 1.8828 1.8828 1.9393 1.9393 4.1131 4.1131 4.5979 4.5979 4.6632 4.6632 5.0740 5.0740 5.1480 5.1480 5.1843 5.1843 5.4807 5.4807 5.7082 5.7082 5.9836 5.9836 6.0963 6.0963 6.1557 6.1557 6.2858 6.2858 6.4403 6.4403 6.6027 6.6027 6.8558 6.8558 7.2901 7.2901 7.4734 7.4734 7.6004 7.6004 7.7027 7.7027 8.1086 8.1086 8.2841 8.2841 8.3903 8.3903 10.8176 10.8176 10.8818 10.8818 11.1499 11.1499 11.3408 11.3408 11.7084 11.7084 11.7992 11.7992 11.9362 11.9362 12.0129 12.0129 12.4082 12.4082 12.5580 12.5580 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 7319 PWs) bands (ev): -31.7321 -31.7321 -31.7321 -31.7321 -31.5050 -31.5050 -13.0448 -13.0448 -13.0419 -13.0419 -12.8169 -12.8169 -12.6848 -12.6848 -12.6807 -12.6807 -12.6523 -12.6523 -12.6509 -12.6509 -12.4524 -12.4524 -12.4233 -12.4233 -2.1916 -2.1916 -1.5631 -1.5631 -1.2378 -1.2378 -1.1018 -1.1018 1.2572 1.2572 1.2981 1.2981 1.3371 1.3371 1.4437 1.4437 1.6210 1.6210 1.6881 1.6881 1.7239 1.7239 1.8048 1.8048 1.9066 1.9066 2.0199 2.0199 4.1299 4.1299 4.1442 4.1442 4.2823 4.2823 4.4973 4.4973 5.1518 5.1518 5.3119 5.3119 5.3767 5.3767 5.5733 5.5733 5.7705 5.7705 6.0404 6.0404 6.0878 6.0878 6.1124 6.1124 6.2228 6.2228 6.2858 6.2858 6.5477 6.5477 6.6795 6.6795 7.1072 7.1072 7.2923 7.2923 7.3829 7.3829 7.5291 7.5291 7.6268 7.6268 7.9050 7.9050 10.4510 10.4510 10.5823 10.5823 10.7690 10.7690 11.5161 11.5161 11.7607 11.7607 11.9246 11.9246 12.0433 12.0433 12.5493 12.5493 12.7183 12.7183 12.9736 12.9737 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.0921 ( 7319 PWs) bands (ev): -31.7321 -31.7321 -31.7321 -31.7321 -31.5050 -31.5050 -13.0448 -13.0448 -13.0419 -13.0419 -12.8169 -12.8169 -12.6848 -12.6848 -12.6807 -12.6807 -12.6524 -12.6524 -12.6509 -12.6509 -12.4524 -12.4524 -12.4233 -12.4233 -2.1912 -2.1912 -1.5664 -1.5664 -1.2297 -1.2297 -1.1069 -1.1069 1.2572 1.2572 1.2981 1.2981 1.3370 1.3370 1.4437 1.4437 1.6210 1.6210 1.6881 1.6881 1.7239 1.7239 1.8048 1.8048 1.9067 1.9067 2.0199 2.0199 4.1399 4.1399 4.1744 4.1744 4.1969 4.1969 4.5425 4.5425 5.2040 5.2040 5.3060 5.3060 5.3826 5.3826 5.4918 5.4918 5.8416 5.8416 6.0156 6.0156 6.0958 6.0958 6.1230 6.1230 6.1731 6.1731 6.3559 6.3559 6.5541 6.5541 6.6498 6.6498 6.9307 6.9307 7.1784 7.1784 7.5007 7.5007 7.5974 7.5974 7.7817 7.7817 7.8633 7.8633 10.3106 10.3106 10.6401 10.6401 10.8359 10.8359 11.3957 11.3957 11.6833 11.6833 11.9956 11.9956 12.1412 12.1412 12.6782 12.6782 12.7952 12.7952 12.8435 12.8435 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 7315 PWs) bands (ev): -31.7303 -31.7303 -31.7303 -31.7303 -31.5032 -31.5032 -13.0536 -13.0536 -13.0510 -13.0510 -12.8258 -12.8258 -12.6957 -12.6957 -12.6933 -12.6933 -12.6570 -12.6570 -12.6560 -12.6560 -12.4652 -12.4652 -12.4267 -12.4267 -1.8181 -1.8181 -1.4515 -1.4515 -0.9229 -0.9229 -0.8773 -0.8773 1.2994 1.2994 1.3266 1.3266 1.3779 1.3779 1.5142 1.5142 1.6434 1.6434 1.6879 1.6879 1.7473 1.7473 1.8226 1.8226 1.9335 1.9335 2.0946 2.0946 3.3161 3.3161 3.7980 3.7980 3.8478 3.8478 4.2334 4.2334 5.3256 5.3256 5.4511 5.4511 5.5179 5.5179 5.5891 5.5891 5.6677 5.6677 5.7503 5.7503 6.0117 6.0117 6.0568 6.0568 6.0999 6.0999 6.1501 6.1501 6.2081 6.2081 6.3804 6.3804 6.9275 6.9275 7.0171 7.0171 7.1244 7.1244 7.1551 7.1551 7.7429 7.7429 7.9946 7.9946 10.0523 10.0523 10.1355 10.1355 10.5523 10.5523 11.5365 11.5365 11.7638 11.7638 11.8093 11.8093 12.1919 12.1919 12.6097 12.6097 12.9792 12.9792 13.3889 13.3890 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.0921 ( 7322 PWs) bands (ev): -31.7303 -31.7303 -31.7303 -31.7303 -31.5032 -31.5032 -13.0536 -13.0536 -13.0510 -13.0510 -12.8258 -12.8258 -12.6957 -12.6957 -12.6933 -12.6933 -12.6570 -12.6570 -12.6561 -12.6561 -12.4652 -12.4652 -12.4267 -12.4267 -1.8181 -1.8181 -1.4515 -1.4515 -0.9231 -0.9231 -0.8771 -0.8771 1.2994 1.2994 1.3266 1.3266 1.3779 1.3779 1.5142 1.5142 1.6434 1.6434 1.6879 1.6879 1.7473 1.7473 1.8226 1.8226 1.9335 1.9335 2.0946 2.0946 3.3166 3.3166 3.7344 3.7344 3.9629 3.9629 4.1720 4.1720 5.3334 5.3334 5.4311 5.4311 5.5221 5.5221 5.5807 5.5807 5.6697 5.6697 5.7888 5.7888 6.0066 6.0066 6.0563 6.0563 6.1083 6.1083 6.1499 6.1499 6.2029 6.2029 6.3904 6.3904 6.9268 6.9268 7.0172 7.0172 7.1136 7.1136 7.1321 7.1321 7.7299 7.7299 8.0200 8.0200 9.8778 9.8778 10.3286 10.3286 10.6020 10.6020 11.4611 11.4611 11.6849 11.6849 11.8893 11.8893 12.1830 12.1830 12.6899 12.6899 13.0373 13.0373 13.2413 13.2413 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 7318 PWs) bands (ev): -31.7303 -31.7303 -31.7303 -31.7303 -31.5032 -31.5032 -13.0531 -13.0531 -13.0494 -13.0494 -12.8247 -12.8247 -12.6907 -12.6907 -12.6869 -12.6869 -12.6638 -12.6638 -12.6632 -12.6632 -12.4603 -12.4603 -12.4328 -12.4328 -1.8310 -1.8310 -1.4491 -1.4491 -0.9284 -0.9284 -0.8874 -0.8874 1.3129 1.3129 1.3259 1.3259 1.3511 1.3511 1.5066 1.5066 1.6610 1.6610 1.6810 1.6810 1.7376 1.7376 1.8209 1.8209 1.9179 1.9179 2.1298 2.1298 3.6423 3.6423 3.9774 3.9774 4.1040 4.1040 4.1369 4.1369 5.1041 5.1041 5.3033 5.3033 5.4342 5.4342 5.4641 5.4641 5.5634 5.5634 5.8289 5.8289 5.9653 5.9653 6.0442 6.0442 6.0974 6.0974 6.1488 6.1488 6.2045 6.2045 6.3939 6.3939 6.5181 6.5181 6.7662 6.7662 6.9294 6.9294 7.1913 7.1913 7.7030 7.7030 8.0187 8.0187 10.1722 10.1722 10.3706 10.3706 11.5096 11.5096 11.5698 11.5698 12.0431 12.0431 12.0950 12.0950 12.5818 12.5818 12.5879 12.5879 12.9961 12.9961 13.2305 13.2305 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0921 ( 7289 PWs) bands (ev): -31.7303 -31.7303 -31.7303 -31.7303 -31.5032 -31.5032 -13.0530 -13.0530 -13.0493 -13.0493 -12.8246 -12.8246 -12.6907 -12.6907 -12.6869 -12.6869 -12.6638 -12.6638 -12.6631 -12.6631 -12.4603 -12.4603 -12.4328 -12.4328 -1.8310 -1.8310 -1.4492 -1.4492 -0.9284 -0.9284 -0.8873 -0.8873 1.3130 1.3130 1.3259 1.3259 1.3512 1.3512 1.5067 1.5067 1.6611 1.6611 1.6810 1.6810 1.7377 1.7377 1.8209 1.8209 1.9179 1.9179 2.1300 2.1300 3.6432 3.6432 3.9983 3.9983 4.0679 4.0679 4.1462 4.1462 5.1094 5.1094 5.3145 5.3145 5.4129 5.4129 5.4454 5.4454 5.5781 5.5781 5.8603 5.8603 5.9709 5.9709 6.0180 6.0180 6.1218 6.1218 6.1615 6.1615 6.1819 6.1819 6.4163 6.4163 6.5162 6.5162 6.7681 6.7681 6.9287 6.9287 7.1278 7.1278 7.6949 7.6949 8.0493 8.0493 10.1071 10.1071 10.6183 10.6183 11.2668 11.2668 11.5602 11.5602 11.8381 11.8381 12.2816 12.2816 12.5473 12.5473 12.8489 12.8489 12.8936 12.8936 13.1482 13.1482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 7328 PWs) bands (ev): -31.7296 -31.7296 -31.7296 -31.7296 -31.5025 -31.5025 -13.0565 -13.0565 -13.0523 -13.0523 -12.8278 -12.8278 -12.6938 -12.6938 -12.6886 -12.6886 -12.6691 -12.6691 -12.6681 -12.6681 -12.4638 -12.4638 -12.4366 -12.4366 -1.6141 -1.6141 -1.4611 -1.4611 -0.7924 -0.7924 -0.7787 -0.7787 1.3314 1.3314 1.3420 1.3420 1.3687 1.3687 1.5454 1.5454 1.6380 1.6380 1.7149 1.7149 1.7470 1.7470 1.8368 1.8368 1.9925 1.9925 2.1373 2.1373 3.4736 3.4736 3.7589 3.7589 3.9893 3.9893 4.1316 4.1316 4.6996 4.6996 5.2915 5.2915 5.3969 5.3969 5.4445 5.4445 5.5579 5.5579 5.8028 5.8028 5.9335 5.9335 5.9877 5.9877 6.0472 6.0472 6.0970 6.0970 6.1639 6.1639 6.3413 6.3413 6.5133 6.5133 6.5658 6.5658 6.6764 6.6764 6.8637 6.8637 7.9695 7.9695 8.0892 8.0892 10.0888 10.0888 10.1836 10.1836 11.6040 11.6040 11.8144 11.8144 11.9635 11.9635 12.3614 12.3614 12.4013 12.4013 12.9336 12.9337 12.9359 12.9359 13.2705 13.2705 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0921 ( 7325 PWs) bands (ev): -31.7296 -31.7296 -31.7296 -31.7296 -31.5025 -31.5025 -13.0565 -13.0565 -13.0523 -13.0523 -12.8278 -12.8278 -12.6938 -12.6938 -12.6886 -12.6886 -12.6691 -12.6691 -12.6681 -12.6681 -12.4638 -12.4638 -12.4366 -12.4366 -1.6141 -1.6141 -1.4611 -1.4611 -0.7925 -0.7925 -0.7786 -0.7786 1.3314 1.3314 1.3420 1.3420 1.3687 1.3687 1.5454 1.5454 1.6380 1.6380 1.7150 1.7150 1.7470 1.7470 1.8368 1.8368 1.9925 1.9925 2.1373 2.1373 3.4739 3.4739 3.7542 3.7542 4.0199 4.0199 4.1044 4.1044 4.7047 4.7047 5.2403 5.2403 5.3884 5.3884 5.4363 5.4363 5.6346 5.6346 5.8077 5.8077 5.9263 5.9263 5.9989 5.9989 6.0307 6.0307 6.1088 6.1088 6.1592 6.1592 6.3382 6.3382 6.5080 6.5080 6.5774 6.5774 6.6756 6.6756 6.8723 6.8723 7.9267 7.9267 8.0660 8.0660 10.0705 10.0705 10.4043 10.4043 11.3894 11.3894 11.5493 11.5493 12.2005 12.2005 12.3684 12.3684 12.5791 12.5791 12.8130 12.8130 12.9742 12.9742 13.2408 13.2408 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0921 ( 7324 PWs) bands (ev): -31.7364 -31.7364 -31.7364 -31.7364 -31.5092 -31.5092 -13.0262 -13.0262 -13.0240 -13.0240 -12.7984 -12.7984 -12.6675 -12.6675 -12.6645 -12.6645 -12.6240 -12.6240 -12.6238 -12.6238 -12.4337 -12.4337 -12.3991 -12.3991 -2.8280 -2.8280 -2.0265 -2.0265 -1.7460 -1.7460 -1.5225 -1.5225 1.2047 1.2047 1.2520 1.2520 1.3018 1.3018 1.3772 1.3772 1.5551 1.5551 1.6372 1.6372 1.7300 1.7300 1.8632 1.8632 1.8889 1.8889 1.9274 1.9274 3.8882 3.8882 4.7882 4.7882 4.8261 4.8261 4.9854 4.9854 5.0677 5.0677 5.1170 5.1170 5.7985 5.7985 6.0129 6.0129 6.0899 6.0899 6.1526 6.1526 6.2646 6.2646 6.3872 6.3872 6.5574 6.5574 6.9831 6.9831 7.3460 7.3460 7.5373 7.5373 7.9720 7.9720 8.1184 8.1184 8.3280 8.3280 8.6404 8.6404 8.9115 8.9115 9.1213 9.1213 10.4542 10.4542 10.8452 10.8452 11.1351 11.1351 11.4785 11.4785 11.6548 11.6548 11.8457 11.8457 11.9256 11.9256 11.9301 11.9301 12.0286 12.0287 12.0431 12.0431 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0921 ( 7303 PWs) bands (ev): -31.7339 -31.7339 -31.7339 -31.7339 -31.5067 -31.5067 -13.0367 -13.0367 -13.0340 -13.0340 -12.8089 -12.8089 -12.6775 -12.6775 -12.6728 -12.6728 -12.6418 -12.6418 -12.6409 -12.6409 -12.4435 -12.4435 -12.4149 -12.4149 -2.4819 -2.4819 -1.7380 -1.7380 -1.4804 -1.4804 -1.2927 -1.2927 1.2256 1.2256 1.2815 1.2815 1.3137 1.3137 1.4083 1.4083 1.5899 1.5899 1.6646 1.6646 1.7491 1.7491 1.8148 1.8148 1.8989 1.8989 1.9510 1.9510 4.1661 4.1661 4.4767 4.4767 4.5835 4.5835 4.8361 4.8361 5.1682 5.1682 5.2421 5.2421 5.3521 5.3521 5.5732 5.5732 5.9797 5.9797 6.0969 6.0969 6.1564 6.1564 6.2124 6.2124 6.3509 6.3509 6.6585 6.6585 6.8053 6.8053 7.0888 7.0888 7.1285 7.1285 7.5699 7.5699 7.7865 7.7865 7.9924 7.9924 8.2733 8.2733 8.3065 8.3065 10.3276 10.3276 10.4998 10.4998 10.7132 10.7132 11.2096 11.2096 11.5840 11.5840 11.7571 11.7571 12.3694 12.3694 12.5682 12.5682 12.6624 12.6624 12.6853 12.6854 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0921 ( 7316 PWs) bands (ev): -31.7314 -31.7314 -31.7313 -31.7313 -31.5042 -31.5042 -13.0486 -13.0486 -13.0467 -13.0467 -12.8213 -12.8213 -12.6924 -12.6924 -12.6894 -12.6894 -12.6499 -12.6499 -12.6494 -12.6494 -12.4608 -12.4608 -12.4209 -12.4209 -2.0453 -2.0453 -1.5064 -1.5064 -1.1076 -1.1076 -1.0128 -1.0128 1.2631 1.2631 1.3194 1.3194 1.3678 1.3678 1.4576 1.4576 1.6346 1.6346 1.6897 1.6897 1.7211 1.7211 1.7926 1.7926 1.9232 1.9232 2.0548 2.0548 3.5940 3.5940 3.8611 3.8611 4.1464 4.1464 4.3334 4.3334 5.3049 5.3049 5.3771 5.3771 5.4387 5.4387 5.4869 5.4869 5.7421 5.7421 6.0481 6.0481 6.0944 6.0944 6.2019 6.2019 6.2923 6.2923 6.3490 6.3490 6.3602 6.3602 6.4252 6.4252 7.1371 7.1371 7.4633 7.4633 7.5083 7.5083 7.5760 7.5760 7.7568 7.7568 7.9348 7.9348 9.9010 9.9010 10.0714 10.0714 10.1632 10.1632 11.2984 11.2984 11.4893 11.4893 11.5725 11.5725 12.0820 12.0820 12.6672 12.6672 12.7363 12.7363 13.2139 13.2916 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.0921 ( 7319 PWs) bands (ev): -31.7321 -31.7321 -31.7321 -31.7321 -31.5050 -31.5050 -13.0448 -13.0448 -13.0419 -13.0419 -12.8169 -12.8169 -12.6848 -12.6848 -12.6807 -12.6807 -12.6524 -12.6524 -12.6509 -12.6509 -12.4524 -12.4524 -12.4233 -12.4233 -2.1913 -2.1913 -1.5655 -1.5655 -1.2326 -1.2326 -1.1048 -1.1048 1.2572 1.2572 1.2981 1.2981 1.3371 1.3371 1.4437 1.4437 1.6209 1.6209 1.6881 1.6881 1.7239 1.7239 1.8048 1.8048 1.9067 1.9067 2.0199 2.0199 4.1208 4.1208 4.1461 4.1461 4.2803 4.2803 4.4895 4.4895 5.2526 5.2526 5.3274 5.3274 5.3645 5.3645 5.4503 5.4503 5.8383 5.8383 6.0188 6.0188 6.0965 6.0965 6.1235 6.1235 6.1856 6.1856 6.3435 6.3435 6.5578 6.5578 6.6424 6.6424 6.9821 6.9821 7.1551 7.1551 7.4986 7.4986 7.5903 7.5903 7.7023 7.7023 7.9265 7.9265 10.3541 10.3541 10.6051 10.6051 10.8270 10.8270 11.4862 11.4862 11.6376 11.6376 12.0683 12.0683 12.1667 12.1667 12.2987 12.2987 12.7209 12.7209 12.9013 12.9013 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.0921 ( 7322 PWs) bands (ev): -31.7303 -31.7303 -31.7303 -31.7303 -31.5032 -31.5032 -13.0536 -13.0536 -13.0510 -13.0510 -12.8258 -12.8258 -12.6957 -12.6957 -12.6933 -12.6933 -12.6570 -12.6570 -12.6561 -12.6561 -12.4652 -12.4652 -12.4267 -12.4267 -1.8181 -1.8181 -1.4513 -1.4513 -0.9238 -0.9238 -0.8765 -0.8765 1.2994 1.2994 1.3266 1.3266 1.3779 1.3779 1.5142 1.5142 1.6434 1.6434 1.6879 1.6879 1.7473 1.7473 1.8226 1.8226 1.9335 1.9335 2.0947 2.0947 3.3160 3.3160 3.7248 3.7248 4.0047 4.0047 4.1375 4.1375 5.3602 5.3602 5.4065 5.4065 5.5217 5.5217 5.5860 5.5860 5.6670 5.6670 5.7758 5.7758 6.0073 6.0073 6.0567 6.0567 6.1067 6.1067 6.1555 6.1555 6.2092 6.2092 6.3847 6.3847 6.9387 6.9387 7.0168 7.0168 7.1201 7.1201 7.1543 7.1543 7.6907 7.6907 8.0080 8.0080 9.9106 9.9106 10.3540 10.3540 10.5730 10.5730 11.4701 11.4701 11.6846 11.6846 11.8717 11.8717 12.1714 12.1714 12.6442 12.6442 13.0894 13.0894 13.3236 13.3237 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.6763 ev ! total energy = -824.17069739 Ry Harris-Foulkes estimate = -824.17069739 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -337.25309638 Ry hartree contribution = 249.19777591 Ry xc contribution = -237.89060920 Ry ewald contribution = -498.22472293 Ry smearing contrib. (-TS) = -0.00004478 Ry convergence has been achieved in 12 iterations Writing output data file Ca3Zn2xCuP2x2.save init_run : 4.56s CPU 4.71s WALL ( 1 calls) electrons : 200.00s CPU 202.11s WALL ( 1 calls) Called by init_run: wfcinit : 3.86s CPU 3.95s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 177.66s CPU 179.39s WALL ( 13 calls) sum_band : 20.11s CPU 20.38s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 13 calls) v_h : 0.02s CPU 0.02s WALL ( 13 calls) v_xc : 0.06s CPU 0.07s WALL ( 13 calls) newd : 2.11s CPU 2.13s WALL ( 13 calls) mix_rho : 0.06s CPU 0.07s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.26s WALL ( 675 calls) cegterg : 173.46s CPU 175.01s WALL ( 325 calls) Called by sum_band: sum_band:bec : 4.15s CPU 4.24s WALL ( 325 calls) addusdens : 1.06s CPU 1.07s WALL ( 13 calls) Called by *egterg: h_psi : 81.14s CPU 82.53s WALL ( 2227 calls) s_psi : 8.60s CPU 8.75s WALL ( 2227 calls) g_psi : 0.09s CPU 0.10s WALL ( 1877 calls) cdiaghg : 71.81s CPU 71.97s WALL ( 2177 calls) cegterg:over : 6.70s CPU 6.73s WALL ( 1877 calls) cegterg:upda : 4.40s CPU 4.35s WALL ( 1877 calls) cegterg:last : 1.31s CPU 1.30s WALL ( 325 calls) cdiaghg:chol : 2.96s CPU 3.01s WALL ( 2177 calls) cdiaghg:inve : 2.47s CPU 2.37s WALL ( 2177 calls) cdiaghg:para : 4.99s CPU 5.11s WALL ( 4354 calls) Called by h_psi: h_psi:vloc : 62.98s CPU 64.29s WALL ( 2227 calls) h_psi:vnl : 18.05s CPU 18.12s WALL ( 2227 calls) add_vuspsi : 9.55s CPU 9.66s WALL ( 2227 calls) General routines calbec : 11.50s CPU 11.40s WALL ( 2552 calls) fft : 0.20s CPU 0.23s WALL ( 397 calls) ffts : 0.06s CPU 0.04s WALL ( 104 calls) fftw : 71.39s CPU 72.76s WALL ( 509164 calls) interpolate : 0.10s CPU 0.09s WALL ( 104 calls) Parallel routines fft_scatter : 51.28s CPU 52.10s WALL ( 509665 calls) PWSCF : 3m35.10s CPU 3m42.12s WALL This run was terminated on: 4:32:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=