Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:15:59 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 55 55 14 3117 3117 434 Max 56 56 15 3124 3124 444 Sum 3981 3981 1079 224607 224607 31757 bravais-lattice index = 14 lattice parameter (alat) = 10.8848 a.u. unit-cell volume = 2324.2826 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.884822 celldm(2)= 1.322917 celldm(3)= 1.435764 celldm(4)= 0.315649 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 1.322917 0.000000 ) a(3) = ( 0.000000 0.453197 1.362362 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.755906 -0.251456 ) b(3) = ( 0.000000 0.000000 0.734019 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Cu 11.00 63.54600 Cu( 1.00) I 7.00 126.90450 I( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) 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 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2446731), wk = 0.0555556 k( 3) = ( 0.0000000 0.2519685 -0.0838188), wk = 0.0555556 k( 4) = ( 0.0000000 0.2519685 0.1608544), wk = 0.0555556 k( 5) = ( 0.0000000 0.2519685 -0.3284919), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.2446731), wk = 0.1111111 k( 8) = ( 0.2500000 0.2519685 -0.0838188), wk = 0.1111111 k( 9) = ( 0.2500000 0.2519685 0.1608544), wk = 0.1111111 k( 10) = ( 0.2500000 0.2519685 -0.3284919), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.2446731), wk = 0.0555556 k( 13) = ( -0.5000000 0.2519685 -0.0838188), wk = 0.0555556 k( 14) = ( -0.5000000 0.2519685 0.1608544), wk = 0.0555556 k( 15) = ( -0.5000000 0.2519685 -0.3284919), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.1111111 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.1111111 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 224607 G-vectors FFT dimensions: ( 64, 81, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.51 Mb ( 796, 124) NL pseudopotentials 2.82 Mb ( 398, 464) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3119) G-vector shells 0.02 Mb ( 3119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.02 Mb ( 796, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 1.76 Mb ( 464, 2, 124) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 103.92251, renormalised to 104.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 12.0 secs per-process dynamical memory: 135.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 5.3 total cpu time spent up to now is 48.3 secs total energy = -775.63813783 Ry Harris-Foulkes estimate = -775.88492039 Ry estimated scf accuracy < 0.33790687 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 4.9 total cpu time spent up to now is 69.5 secs total energy = -775.64609310 Ry Harris-Foulkes estimate = -775.86350515 Ry estimated scf accuracy < 0.43484059 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-04, avg # of iterations = 2.1 total cpu time spent up to now is 85.8 secs total energy = -775.74639067 Ry Harris-Foulkes estimate = -775.80135346 Ry estimated scf accuracy < 0.15071348 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-04, avg # of iterations = 2.0 total cpu time spent up to now is 100.5 secs total energy = -775.77125800 Ry Harris-Foulkes estimate = -775.77327616 Ry estimated scf accuracy < 0.00423498 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-06, avg # of iterations = 5.1 total cpu time spent up to now is 121.7 secs total energy = -775.77264312 Ry Harris-Foulkes estimate = -775.77281542 Ry estimated scf accuracy < 0.00055647 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-07, avg # of iterations = 2.2 total cpu time spent up to now is 138.5 secs total energy = -775.77277342 Ry Harris-Foulkes estimate = -775.77278378 Ry estimated scf accuracy < 0.00004299 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-08, avg # of iterations = 3.1 total cpu time spent up to now is 156.1 secs total energy = -775.77278556 Ry Harris-Foulkes estimate = -775.77278771 Ry estimated scf accuracy < 0.00000541 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-09, avg # of iterations = 2.9 total cpu time spent up to now is 173.8 secs total energy = -775.77278727 Ry Harris-Foulkes estimate = -775.77278731 Ry estimated scf accuracy < 0.00000039 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-10, avg # of iterations = 3.9 total cpu time spent up to now is 193.6 secs total energy = -775.77278746 Ry Harris-Foulkes estimate = -775.77278746 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-11, avg # of iterations = 2.4 total cpu time spent up to now is 211.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28109 PWs) bands (ev): -14.8736 -14.8736 -14.8516 -14.8516 -10.1897 -10.1897 -10.1216 -10.1216 -9.9782 -9.9782 -9.9571 -9.9571 -8.1539 -8.1539 -7.9718 -7.9718 -3.7105 -3.7105 -3.6282 -3.6282 -2.3811 -2.3811 -2.3191 -2.3191 -2.2138 -2.2138 -2.1828 -2.1828 -0.4737 -0.4737 -0.0458 -0.0458 0.2997 0.2997 0.6467 0.6467 0.7530 0.7530 1.0125 1.0125 1.1766 1.1766 1.2304 1.2304 1.2949 1.2949 1.4451 1.4451 1.5100 1.5100 1.5413 1.5413 1.7343 1.7343 1.7412 1.7412 1.7978 1.7978 1.8255 1.8255 2.0152 2.0152 2.3649 2.3649 3.1352 3.1352 3.4248 3.4248 3.5110 3.5110 3.6201 3.6201 3.6457 3.6457 3.8280 3.8280 3.9617 3.9617 4.0309 4.0309 4.0452 4.0452 4.1242 4.1242 4.2238 4.2238 4.3550 4.3550 4.4370 4.4370 4.5076 4.5076 4.5182 4.5182 4.5664 4.5664 4.6202 4.6202 4.7317 4.7317 4.9227 4.9227 5.0836 5.0836 7.0675 7.0675 8.4229 8.4229 8.4977 8.4977 8.7973 8.7973 9.0300 9.0300 9.1977 9.1977 9.2015 9.2015 9.5297 9.5297 10.0605 10.0605 10.4158 10.4165 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.2447 ( 28104 PWs) bands (ev): -14.8726 -14.8726 -14.8524 -14.8524 -10.1749 -10.1749 -10.1382 -10.1382 -9.9783 -9.9783 -9.9575 -9.9575 -8.1564 -8.1564 -7.9705 -7.9705 -3.7007 -3.7007 -3.6318 -3.6318 -2.3604 -2.3604 -2.2915 -2.2915 -2.2257 -2.2257 -2.1883 -2.1883 -0.3532 -0.3532 -0.0535 -0.0535 0.1912 0.1912 0.7247 0.7247 0.8530 0.8530 0.9779 0.9779 1.0944 1.0944 1.2110 1.2110 1.2714 1.2714 1.4501 1.4501 1.4859 1.4859 1.5015 1.5015 1.6404 1.6404 1.6967 1.6967 1.7436 1.7436 1.8317 1.8317 2.0813 2.0813 2.3174 2.3174 3.1404 3.1404 3.4400 3.4400 3.5181 3.5181 3.6260 3.6260 3.6552 3.6552 3.8226 3.8226 3.9257 3.9257 4.0299 4.0299 4.0329 4.0329 4.1212 4.1212 4.2236 4.2236 4.3373 4.3373 4.3943 4.3943 4.4969 4.4969 4.5445 4.5445 4.6224 4.6224 4.6246 4.6246 4.6893 4.6893 4.8735 4.8735 4.9520 4.9520 7.6264 7.6264 8.4896 8.4896 8.8954 8.8954 8.9463 8.9463 9.3481 9.3481 9.5227 9.5227 9.5873 9.5873 9.6266 9.6266 10.1226 10.1226 10.1733 10.1733 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 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 0.2520-0.0838 ( 28087 PWs) bands (ev): -14.8700 -14.8700 -14.8545 -14.8545 -10.1810 -10.1810 -10.1473 -10.1473 -9.9864 -9.9864 -9.9352 -9.9352 -8.1573 -8.1573 -7.9769 -7.9769 -3.6907 -3.6907 -3.6266 -3.6266 -2.3422 -2.3422 -2.2744 -2.2744 -2.2196 -2.2196 -2.1743 -2.1743 -0.3120 -0.3120 -0.1054 -0.1054 0.1709 0.1709 0.7084 0.7084 0.8560 0.8560 1.0158 1.0158 1.0748 1.0748 1.1838 1.1838 1.3423 1.3423 1.4377 1.4377 1.4565 1.4565 1.5358 1.5358 1.5913 1.5913 1.6525 1.6525 1.6958 1.6958 1.7271 1.7271 2.1468 2.1468 2.3629 2.3629 3.1388 3.1388 3.4127 3.4127 3.5153 3.5153 3.6206 3.6206 3.6949 3.6949 3.8236 3.8236 3.9550 3.9550 4.0310 4.0310 4.0362 4.0362 4.1241 4.1241 4.2166 4.2166 4.3337 4.3337 4.3984 4.3984 4.4608 4.4608 4.5652 4.5652 4.5891 4.5891 4.6221 4.6221 4.6489 4.6489 4.8802 4.8802 5.0543 5.0543 7.6930 7.6930 8.4503 8.4503 8.6521 8.6521 8.9112 8.9112 9.1091 9.1091 9.2931 9.2931 9.5779 9.5779 9.6914 9.6914 10.2079 10.2079 10.3515 10.3515 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 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 0.2520 0.1609 ( 28121 PWs) bands (ev): -14.8692 -14.8692 -14.8551 -14.8551 -10.1848 -10.1848 -10.1427 -10.1427 -9.9901 -9.9901 -9.9323 -9.9323 -8.1640 -8.1640 -7.9745 -7.9745 -3.6847 -3.6847 -3.6296 -3.6296 -2.3274 -2.3274 -2.2620 -2.2620 -2.2258 -2.2258 -2.1816 -2.1816 -0.2306 -0.2306 0.0324 0.0324 0.2164 0.2164 0.6714 0.6714 0.7320 0.7320 0.9263 0.9263 1.0009 1.0009 1.1575 1.1575 1.3538 1.3538 1.3722 1.3722 1.4524 1.4524 1.5037 1.5037 1.6083 1.6083 1.6453 1.6453 1.7351 1.7351 1.8083 1.8083 2.0697 2.0697 2.3821 2.3821 3.1389 3.1389 3.4414 3.4414 3.5203 3.5203 3.6043 3.6043 3.6944 3.6944 3.8244 3.8244 3.9466 3.9466 4.0312 4.0312 4.0412 4.0412 4.1223 4.1223 4.2383 4.2383 4.3150 4.3150 4.3659 4.3659 4.4702 4.4702 4.5119 4.5119 4.5849 4.5849 4.6031 4.6031 4.6283 4.6283 4.8757 4.8757 4.9882 4.9882 7.9012 7.9012 8.6454 8.6454 8.6958 8.6958 8.8889 8.8889 9.1379 9.1379 9.4503 9.4503 9.6302 9.6302 9.8527 9.8527 10.1552 10.1552 10.4954 10.4954 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 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 0.2520-0.3285 ( 28086 PWs) bands (ev): -14.8689 -14.8689 -14.8554 -14.8554 -10.1686 -10.1686 -10.1595 -10.1595 -9.9897 -9.9897 -9.9332 -9.9332 -8.1627 -8.1627 -7.9742 -7.9742 -3.6831 -3.6831 -3.6297 -3.6297 -2.3234 -2.3234 -2.2539 -2.2539 -2.2287 -2.2287 -2.1823 -2.1823 -0.1586 -0.1586 -0.0768 -0.0768 0.1522 0.1522 0.7089 0.7089 0.8060 0.8060 0.9301 0.9301 1.0490 1.0490 1.1714 1.1714 1.3235 1.3235 1.3849 1.3849 1.4791 1.4791 1.4893 1.4893 1.5430 1.5430 1.6357 1.6357 1.6907 1.6907 1.7468 1.7468 2.2195 2.2195 2.2954 2.2954 3.1414 3.1414 3.4340 3.4340 3.5211 3.5211 3.6193 3.6193 3.6938 3.6938 3.8212 3.8212 3.9348 3.9348 4.0292 4.0292 4.0341 4.0341 4.1223 4.1223 4.2275 4.2275 4.3248 4.3248 4.3621 4.3621 4.4516 4.4516 4.5421 4.5421 4.5990 4.5990 4.6264 4.6264 4.6534 4.6534 4.8566 4.8566 4.9475 4.9475 8.0987 8.0987 8.5681 8.5681 8.6909 8.6909 9.1863 9.1863 9.3697 9.3697 9.6529 9.6529 9.7087 9.7087 10.0335 10.0335 10.1269 10.1269 10.3728 10.3728 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 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 = 0.2500-0.0000-0.0000 ( 28101 PWs) bands (ev): -14.8676 -14.8676 -14.8520 -14.8520 -10.1659 -10.1659 -10.0949 -10.0949 -10.0164 -10.0164 -9.9783 -9.9783 -8.1285 -8.1285 -8.0018 -8.0018 -3.7052 -3.7052 -3.6510 -3.6510 -2.3580 -2.3580 -2.3401 -2.3401 -2.2657 -2.2657 -2.2265 -2.2265 -0.2905 -0.2905 -0.0583 -0.0583 0.0677 0.0677 0.6173 0.6173 0.9467 0.9467 1.1008 1.1008 1.1548 1.1548 1.2439 1.2439 1.2887 1.2887 1.3429 1.3429 1.4632 1.4632 1.5479 1.5479 1.6445 1.6445 1.7381 1.7381 1.8643 1.8643 1.9238 1.9238 2.0317 2.0317 2.2049 2.2049 3.2218 3.2218 3.4889 3.4889 3.5516 3.5516 3.5978 3.5978 3.6432 3.6432 3.8141 3.8141 3.9361 3.9361 3.9969 3.9969 4.0512 4.0512 4.1025 4.1025 4.1429 4.1429 4.3675 4.3675 4.4349 4.4349 4.5338 4.5338 4.6173 4.6173 4.6625 4.6625 4.6905 4.6905 4.7623 4.7623 4.8371 4.8371 4.9975 4.9975 7.6647 7.6647 8.2231 8.2231 8.6106 8.6106 8.8813 8.8813 8.9707 8.9707 9.1528 9.1528 9.1930 9.1930 9.9743 9.9743 10.0169 10.0169 10.2728 10.2728 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 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 = 0.2500-0.0000 0.2447 ( 28099 PWs) bands (ev): -14.8668 -14.8668 -14.8526 -14.8526 -10.1531 -10.1531 -10.1086 -10.1086 -10.0155 -10.0155 -9.9794 -9.9794 -8.1326 -8.1326 -8.0022 -8.0022 -3.6982 -3.6982 -3.6483 -3.6483 -2.3522 -2.3522 -2.3205 -2.3205 -2.2535 -2.2535 -2.2142 -2.2142 -0.2472 -0.2472 0.0096 0.0096 0.1392 0.1392 0.5461 0.5461 0.9061 0.9061 1.0028 1.0028 1.0994 1.0994 1.2113 1.2113 1.2510 1.2510 1.3526 1.3526 1.4439 1.4439 1.4947 1.4947 1.6233 1.6233 1.7021 1.7021 1.7970 1.7970 1.9646 1.9646 2.1037 2.1037 2.1933 2.1933 3.2280 3.2280 3.4980 3.4980 3.5580 3.5580 3.5996 3.5996 3.6467 3.6467 3.8081 3.8081 3.9330 3.9330 3.9980 3.9980 4.0845 4.0845 4.1168 4.1168 4.1435 4.1435 4.3139 4.3139 4.4000 4.4000 4.5207 4.5207 4.5961 4.5961 4.6587 4.6587 4.7012 4.7012 4.7627 4.7627 4.8600 4.8600 4.9419 4.9419 7.9618 7.9618 8.4572 8.4572 8.7241 8.7241 9.0571 9.0571 9.3380 9.3380 9.4495 9.4495 9.6077 9.6077 10.0529 10.0529 10.1199 10.1199 10.3882 10.3882 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 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 0.2520-0.0838 ( 28081 PWs) bands (ev): -14.8649 -14.8649 -14.8540 -14.8540 -10.1560 -10.1560 -10.1174 -10.1174 -10.0216 -10.0216 -9.9635 -9.9635 -8.1340 -8.1340 -8.0070 -8.0070 -3.6880 -3.6880 -3.6429 -3.6429 -2.3286 -2.3286 -2.2962 -2.2962 -2.2587 -2.2587 -2.2084 -2.2084 -0.1932 -0.1932 -0.0401 -0.0401 0.1298 0.1298 0.4646 0.4646 0.9429 0.9429 1.0246 1.0246 1.1140 1.1140 1.1747 1.1747 1.2452 1.2452 1.3512 1.3512 1.4513 1.4513 1.5215 1.5215 1.6104 1.6104 1.7026 1.7026 1.7923 1.7923 1.8838 1.8838 2.0565 2.0565 2.2442 2.2442 3.2260 3.2260 3.4873 3.4873 3.5585 3.5585 3.5985 3.5985 3.6648 3.6648 3.8153 3.8153 3.9347 3.9347 4.0015 4.0015 4.0676 4.0676 4.1002 4.1002 4.1403 4.1403 4.3162 4.3162 4.4403 4.4403 4.5550 4.5550 4.5956 4.5956 4.6563 4.6563 4.6954 4.6954 4.7264 4.7264 4.8732 4.8732 4.9902 4.9902 7.9383 7.9383 8.3321 8.3321 8.5435 8.5435 8.9877 8.9877 9.1317 9.1317 9.3805 9.3805 9.7336 9.7336 9.8737 9.8737 10.3266 10.3266 10.5131 10.5131 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 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 0.2520 0.1609 ( 28089 PWs) bands (ev): -14.8644 -14.8644 -14.8544 -14.8544 -10.1618 -10.1618 -10.1102 -10.1102 -10.0246 -10.0246 -9.9610 -9.9610 -8.1410 -8.1410 -8.0061 -8.0061 -3.6840 -3.6840 -3.6425 -3.6425 -2.3234 -2.3234 -2.2869 -2.2869 -2.2512 -2.2512 -2.2089 -2.2089 -0.1608 -0.1608 0.0541 0.0541 0.1547 0.1547 0.6194 0.6194 0.8666 0.8666 0.9618 0.9618 1.0596 1.0596 1.1041 1.1041 1.1851 1.1851 1.3052 1.3052 1.4159 1.4159 1.4748 1.4748 1.6008 1.6008 1.7423 1.7423 1.8082 1.8082 1.9088 1.9088 2.0574 2.0574 2.1961 2.1961 3.2243 3.2243 3.5019 3.5019 3.5595 3.5595 3.5995 3.5995 3.6594 3.6594 3.8139 3.8139 3.9360 3.9360 3.9979 3.9979 4.0680 4.0680 4.1054 4.1054 4.1509 4.1509 4.3441 4.3441 4.4086 4.4086 4.4801 4.4801 4.5712 4.5712 4.6470 4.6470 4.6697 4.6697 4.7132 4.7132 4.8523 4.8523 4.9275 4.9275 8.0924 8.0924 8.5394 8.5394 8.7130 8.7130 9.2847 9.2847 9.3709 9.3709 9.4908 9.4908 9.5945 9.5945 9.9334 9.9334 10.4172 10.4172 10.6199 10.6199 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 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 0.2520-0.3285 ( 28063 PWs) bands (ev): -14.8642 -14.8642 -14.8546 -14.8546 -10.1496 -10.1496 -10.1229 -10.1229 -10.0237 -10.0237 -9.9624 -9.9624 -8.1401 -8.1401 -8.0061 -8.0061 -3.6812 -3.6812 -3.6425 -3.6425 -2.3189 -2.3189 -2.2757 -2.2757 -2.2525 -2.2525 -2.2103 -2.2103 -0.1272 -0.1272 0.0498 0.0498 0.1756 0.1756 0.4386 0.4386 0.8519 0.8519 1.0159 1.0159 1.0651 1.0651 1.1349 1.1349 1.1788 1.1788 1.3398 1.3398 1.4217 1.4217 1.4864 1.4864 1.5827 1.5827 1.7044 1.7044 1.7718 1.7718 1.9024 1.9024 2.0943 2.0943 2.2118 2.2118 3.2280 3.2280 3.5014 3.5014 3.5607 3.5607 3.5998 3.5998 3.6621 3.6621 3.8114 3.8114 3.9343 3.9343 4.0000 4.0000 4.0868 4.0868 4.1083 4.1083 4.1452 4.1452 4.3120 4.3120 4.4046 4.4046 4.5023 4.5023 4.5849 4.5849 4.6450 4.6450 4.6870 4.6870 4.7302 4.7302 4.8587 4.8587 4.9290 4.9290 8.1965 8.1965 8.5869 8.5869 8.8471 8.8471 9.1290 9.1290 9.4260 9.4260 9.6554 9.6554 9.8993 9.8993 10.0953 10.0953 10.1945 10.1945 10.2624 10.2624 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 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 =-0.5000 0.0000 0.0000 ( 28054 PWs) bands (ev): -14.8570 -14.8570 -14.8570 -14.8570 -10.0984 -10.0984 -10.0984 -10.0984 -10.0338 -10.0338 -10.0338 -10.0338 -8.0672 -8.0672 -8.0672 -8.0672 -3.6879 -3.6879 -3.6879 -3.6879 -2.3561 -2.3561 -2.3561 -2.3561 -2.2849 -2.2849 -2.2849 -2.2849 -0.1180 -0.1180 -0.1180 -0.1180 0.3033 0.3033 0.3033 0.3033 1.0071 1.0071 1.0071 1.0071 1.1964 1.1964 1.1964 1.1964 1.2825 1.2825 1.2825 1.2825 1.4753 1.4753 1.4753 1.4753 1.7598 1.7598 1.7598 1.7598 1.9380 1.9380 1.9380 1.9380 2.0655 2.0655 2.0655 2.0655 3.4037 3.4037 3.4037 3.4037 3.6057 3.6057 3.6057 3.6057 3.7320 3.7320 3.7320 3.7320 3.8908 3.8908 3.8908 3.8908 4.0194 4.0194 4.0194 4.0194 4.2574 4.2574 4.2574 4.2574 4.6412 4.6412 4.6412 4.6412 4.6931 4.6931 4.6931 4.6931 4.7218 4.7218 4.7218 4.7218 4.8607 4.8607 4.8607 4.8607 8.1725 8.1725 8.1725 8.1725 8.4566 8.4566 8.4566 8.4566 9.4817 9.4817 9.4817 9.4817 9.7781 9.7781 9.7781 9.7781 10.4179 10.4179 10.4179 10.4179 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 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 =-0.5000 0.0000 0.2447 ( 28094 PWs) bands (ev): -14.8569 -14.8569 -14.8569 -14.8569 -10.0925 -10.0925 -10.0925 -10.0925 -10.0397 -10.0397 -10.0397 -10.0397 -8.0712 -8.0712 -8.0712 -8.0712 -3.6813 -3.6813 -3.6800 -3.6800 -2.3471 -2.3471 -2.3390 -2.3390 -2.2649 -2.2649 -2.2610 -2.2610 -0.0749 -0.0749 -0.0711 -0.0711 0.2798 0.2798 0.3046 0.3046 0.9489 0.9489 0.9689 0.9689 1.1244 1.1244 1.1701 1.1701 1.2871 1.2871 1.2917 1.2917 1.4124 1.4124 1.4193 1.4193 1.7199 1.7199 1.7240 1.7240 1.8583 1.8583 1.8770 1.8770 2.1482 2.1482 2.1547 2.1547 3.4096 3.4096 3.4107 3.4107 3.6149 3.6149 3.6193 3.6193 3.7344 3.7344 3.7366 3.7366 3.8883 3.8883 3.8907 3.8907 4.0724 4.0724 4.0794 4.0794 4.2183 4.2183 4.2291 4.2291 4.5790 4.5790 4.5803 4.5803 4.6773 4.6773 4.6795 4.6795 4.7218 4.7218 4.7358 4.7358 4.8617 4.8617 4.8741 4.8741 8.4220 8.4220 8.4372 8.4372 8.6687 8.6687 8.6926 8.6926 9.7900 9.7900 9.8150 9.8150 9.9307 9.9307 9.9506 9.9506 10.5417 10.5417 10.5524 10.5524 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 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 =-0.5000 0.2520-0.0838 ( 28058 PWs) bands (ev): -14.8567 -14.8567 -14.8567 -14.8567 -10.0967 -10.0967 -10.0964 -10.0964 -10.0372 -10.0372 -10.0369 -10.0369 -8.0738 -8.0738 -8.0738 -8.0738 -3.6738 -3.6738 -3.6712 -3.6712 -2.3175 -2.3175 -2.3068 -2.3068 -2.2818 -2.2818 -2.2623 -2.2623 -0.0674 -0.0674 -0.0416 -0.0416 0.2038 0.2038 0.2580 0.2580 0.9928 0.9928 1.0019 1.0019 1.1504 1.1504 1.1626 1.1626 1.2417 1.2417 1.2520 1.2520 1.4437 1.4437 1.4456 1.4456 1.7320 1.7320 1.7456 1.7456 1.8602 1.8602 1.8633 1.8633 2.0924 2.0924 2.0933 2.0933 3.4076 3.4076 3.4126 3.4126 3.6186 3.6186 3.6190 3.6190 3.7310 3.7310 3.7311 3.7311 3.8862 3.8862 3.8924 3.8924 4.0549 4.0549 4.0570 4.0570 4.2281 4.2281 4.2289 4.2289 4.6064 4.6064 4.6348 4.6348 4.6830 4.6830 4.6911 4.6911 4.7411 4.7411 4.7817 4.7817 4.8540 4.8540 4.8550 4.8550 8.1969 8.1969 8.2286 8.2286 8.6513 8.6513 8.6750 8.6750 9.6818 9.6818 9.6887 9.6887 10.0746 10.0746 10.0884 10.0884 10.4021 10.4021 10.4109 10.4109 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 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 =-0.5000 0.2520 0.1609 ( 28026 PWs) bands (ev): -14.8566 -14.8566 -14.8566 -14.8566 -10.0999 -10.0999 -10.0997 -10.0997 -10.0331 -10.0331 -10.0329 -10.0329 -8.0777 -8.0777 -8.0777 -8.0777 -3.6705 -3.6705 -3.6693 -3.6693 -2.3201 -2.3201 -2.3075 -2.3075 -2.2670 -2.2670 -2.2503 -2.2503 -0.0379 -0.0379 -0.0217 -0.0217 0.3750 0.3750 0.4013 0.4013 0.8799 0.8799 0.8918 0.8918 1.0805 1.0805 1.1298 1.1298 1.1947 1.1947 1.2131 1.2131 1.4150 1.4150 1.4195 1.4195 1.6814 1.6814 1.7142 1.7142 1.9177 1.9177 1.9256 1.9256 2.0476 2.0476 2.0594 2.0594 3.4018 3.4018 3.4077 3.4077 3.6127 3.6127 3.6178 3.6178 3.7365 3.7365 3.7379 3.7379 3.8872 3.8872 3.8961 3.8961 4.0301 4.0301 4.0403 4.0403 4.2577 4.2577 4.2666 4.2666 4.5738 4.5738 4.5958 4.5958 4.6564 4.6564 4.6610 4.6610 4.7323 4.7323 4.7495 4.7495 4.8408 4.8408 4.8497 4.8497 8.3609 8.3609 8.3834 8.3834 8.8896 8.8896 8.9386 8.9386 9.5687 9.5687 9.5719 9.5719 10.2654 10.2654 10.2800 10.2801 10.3757 10.3757 10.3812 10.3812 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 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 =-0.5000 0.2520-0.3285 ( 28084 PWs) bands (ev): -14.8566 -14.8566 -14.8566 -14.8566 -10.0952 -10.0952 -10.0950 -10.0950 -10.0381 -10.0381 -10.0379 -10.0379 -8.0778 -8.0778 -8.0777 -8.0777 -3.6683 -3.6683 -3.6666 -3.6666 -2.3121 -2.3121 -2.3039 -2.3039 -2.2590 -2.2590 -2.2445 -2.2445 -0.0321 -0.0321 -0.0051 -0.0051 0.2593 0.2593 0.3014 0.3014 0.9346 0.9346 0.9387 0.9387 1.0752 1.0752 1.1396 1.1396 1.2263 1.2263 1.2375 1.2375 1.4114 1.4114 1.4415 1.4415 1.6836 1.6836 1.7345 1.7345 1.8112 1.8112 1.8275 1.8275 2.1159 2.1159 2.1195 2.1195 3.4089 3.4089 3.4115 3.4115 3.6233 3.6233 3.6243 3.6243 3.7339 3.7339 3.7362 3.7362 3.8851 3.8851 3.8955 3.8955 4.0688 4.0688 4.0744 4.0744 4.2258 4.2258 4.2351 4.2351 4.5718 4.5718 4.6000 4.6000 4.6576 4.6576 4.6594 4.6594 4.7186 4.7186 4.7573 4.7573 4.8524 4.8524 4.8626 4.8626 8.4364 8.4364 8.4782 8.4782 8.9164 8.9164 8.9529 8.9529 9.8898 9.8898 9.9025 9.9025 9.9904 9.9904 9.9965 9.9965 10.4265 10.4265 10.4362 10.4362 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 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 5.8569 ev ! total energy = -775.77278748 Ry Harris-Foulkes estimate = -775.77278748 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -435.77928780 Ry hartree contribution = 301.05635889 Ry xc contribution = -266.55558401 Ry ewald contribution = -374.49427455 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CsCu2ICl2.save init_run : 5.98s CPU 6.77s WALL ( 1 calls) electrons : 197.60s CPU 199.03s WALL ( 1 calls) Called by init_run: wfcinit : 4.94s CPU 5.04s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 169.86s CPU 171.01s WALL ( 11 calls) sum_band : 23.58s CPU 23.81s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 4.33s CPU 4.36s WALL ( 11 calls) mix_rho : 0.07s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.68s WALL ( 345 calls) cegterg : 159.06s CPU 160.12s WALL ( 165 calls) Called by sum_band: sum_band:bec : 2.11s CPU 2.10s WALL ( 165 calls) addusdens : 1.76s CPU 1.78s WALL ( 11 calls) Called by *egterg: h_psi : 112.20s CPU 113.18s WALL ( 772 calls) s_psi : 10.62s CPU 10.57s WALL ( 772 calls) g_psi : 0.17s CPU 0.19s WALL ( 592 calls) cdiaghg : 21.30s CPU 21.42s WALL ( 742 calls) cegterg:over : 7.21s CPU 7.23s WALL ( 592 calls) cegterg:upda : 5.75s CPU 5.75s WALL ( 592 calls) cegterg:last : 1.99s CPU 2.01s WALL ( 165 calls) cdiaghg:chol : 1.00s CPU 1.01s WALL ( 742 calls) cdiaghg:inve : 0.71s CPU 0.76s WALL ( 742 calls) cdiaghg:para : 1.54s CPU 1.54s WALL ( 1484 calls) Called by h_psi: h_psi:vloc : 90.97s CPU 92.02s WALL ( 772 calls) h_psi:vnl : 20.80s CPU 20.76s WALL ( 772 calls) add_vuspsi : 11.27s CPU 11.24s WALL ( 772 calls) General routines calbec : 12.69s CPU 12.68s WALL ( 937 calls) fft : 0.18s CPU 0.18s WALL ( 211 calls) fftw : 102.50s CPU 103.70s WALL ( 277960 calls) Parallel routines fft_scatter : 49.61s CPU 49.78s WALL ( 278171 calls) PWSCF : 3m34.30s CPU 3m41.01s WALL This run was terminated on: 6:19:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=