Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14:32:26 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 66 65 17 3780 3707 513 Max 67 66 18 3787 3723 520 Sum 4763 4701 1263 272251 267429 37127 bravais-lattice index = 14 lattice parameter (alat) = 12.5525 a.u. unit-cell volume = 2766.5070 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 4 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 12.552505 celldm(2)= 1.174422 celldm(3)= 1.191012 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.174422 0.000000 ) a(3) = ( 0.000000 0.000000 1.191012 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.851482 -0.000000 ) b(3) = ( 0.000000 0.000000 0.839622 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 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 S 6.00 32.06500 S( 1.00) O 6.00 15.99940 O( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5872111 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5955062 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5872111 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5955062 ) isym = 4 180 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 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5872111 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5955062 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5872111 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5955062 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2798739), wk = 0.0555556 k( 3) = ( 0.0000000 0.2838275 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2838275 0.2798739), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2798739), wk = 0.1111111 k( 7) = ( 0.2500000 0.2838275 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2838275 0.2798739), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2798739), wk = 0.0555556 k( 11) = ( -0.5000000 0.2838275 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2838275 0.2798739), wk = 0.1111111 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 = 0.1111111 k( 5) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.3333333), wk = 0.1111111 k( 7) = ( 0.2500000 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.3333333 0.3333333), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.3333333 0.3333333), wk = 0.1111111 Dense grid: 272251 G-vectors FFT dimensions: ( 72, 90, 90) Smooth grid: 267429 G-vectors FFT dimensions: ( 72, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.34 Mb ( 936, 164) NL pseudopotentials 3.94 Mb ( 468, 552) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 3782) G-vector shells 0.01 Mb ( 1924) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.37 Mb ( 936, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.76 Mb ( 552, 2, 164) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.84711, renormalised to 136.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 157.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 total cpu time spent up to now is 37.5 secs total energy = -694.23951930 Ry Harris-Foulkes estimate = -697.57604004 Ry estimated scf accuracy < 4.37976424 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 4.0 total cpu time spent up to now is 63.4 secs total energy = -694.57723939 Ry Harris-Foulkes estimate = -698.31505038 Ry estimated scf accuracy < 8.57165895 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-03, avg # of iterations = 4.7 total cpu time spent up to now is 86.1 secs total energy = -696.33541235 Ry Harris-Foulkes estimate = -696.42029115 Ry estimated scf accuracy < 0.19610957 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-04, avg # of iterations = 6.8 total cpu time spent up to now is 112.5 secs total energy = -696.37149881 Ry Harris-Foulkes estimate = -696.38738046 Ry estimated scf accuracy < 0.03681060 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-05, avg # of iterations = 5.3 total cpu time spent up to now is 135.5 secs total energy = -696.37920785 Ry Harris-Foulkes estimate = -696.37967813 Ry estimated scf accuracy < 0.00158695 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-06, avg # of iterations = 6.7 total cpu time spent up to now is 164.4 secs total energy = -696.37972198 Ry Harris-Foulkes estimate = -696.37982597 Ry estimated scf accuracy < 0.00028414 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.09E-07, avg # of iterations = 1.6 total cpu time spent up to now is 180.2 secs total energy = -696.37972765 Ry Harris-Foulkes estimate = -696.37974858 Ry estimated scf accuracy < 0.00005307 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 4.0 total cpu time spent up to now is 206.2 secs total energy = -696.37976626 Ry Harris-Foulkes estimate = -696.37977206 Ry estimated scf accuracy < 0.00001991 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-08, avg # of iterations = 1.2 total cpu time spent up to now is 221.7 secs total energy = -696.37976431 Ry Harris-Foulkes estimate = -696.37976705 Ry estimated scf accuracy < 0.00000720 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-09, avg # of iterations = 3.1 total cpu time spent up to now is 245.7 secs total energy = -696.37976739 Ry Harris-Foulkes estimate = -696.37976759 Ry estimated scf accuracy < 0.00000074 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 1.2 total cpu time spent up to now is 261.2 secs total energy = -696.37976728 Ry Harris-Foulkes estimate = -696.37976742 Ry estimated scf accuracy < 0.00000031 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-10, avg # of iterations = 3.1 total cpu time spent up to now is 284.9 secs total energy = -696.37976741 Ry Harris-Foulkes estimate = -696.37976742 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-11, avg # of iterations = 2.1 total cpu time spent up to now is 301.0 secs total energy = -696.37976741 Ry Harris-Foulkes estimate = -696.37976742 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-12, avg # of iterations = 3.0 total cpu time spent up to now is 321.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33481 PWs) bands (ev): -21.3481 -21.3481 -21.3334 -21.3334 -21.3333 -21.3333 -21.3331 -21.3331 -17.5815 -17.5815 -17.5793 -17.5793 -17.5789 -17.5789 -17.5517 -17.5517 -15.3273 -15.3273 -15.3024 -15.3024 -15.3008 -15.3008 -15.2859 -15.2859 -14.7948 -14.7948 -14.7726 -14.7726 -14.7515 -14.7515 -14.7230 -14.7230 -6.9540 -6.9540 -6.8512 -6.8512 -6.7748 -6.7748 -6.7155 -6.7155 -4.2137 -4.2137 -3.9213 -3.9213 -3.8574 -3.8574 -3.6822 -3.6822 -3.5255 -3.5255 -3.5093 -3.5093 -3.4431 -3.4431 -3.2779 -3.2779 -3.1740 -3.1740 -3.0298 -3.0298 -2.5845 -2.5845 -2.5513 -2.5513 -2.5445 -2.5445 -2.4166 -2.4166 -2.3769 -2.3769 -2.3329 -2.3329 -2.1374 -2.1374 -2.1145 -2.1145 -2.0780 -2.0780 -1.9755 -1.9755 -1.9542 -1.9542 -1.7965 -1.7965 -1.7828 -1.7828 -1.6473 -1.6473 -0.9631 -0.9631 -0.7997 -0.7997 -0.6235 -0.6235 -0.5963 -0.5963 -0.5379 -0.5379 -0.4670 -0.4670 -0.4437 -0.4437 -0.3862 -0.3862 0.4502 0.4502 0.6553 0.6553 0.6942 0.6942 0.7391 0.7391 1.5120 1.5120 1.6498 1.6498 1.6637 1.6637 1.7179 1.7179 1.9390 1.9390 2.0646 2.0646 2.1544 2.1544 2.3030 2.3030 2.6277 2.6277 2.6959 2.6959 2.7008 2.7008 3.0115 3.0115 7.9105 7.9105 8.2086 8.2086 8.3546 8.3546 8.3703 8.3703 9.1093 9.1093 9.1431 9.1431 9.5140 9.5140 9.8039 9.8039 10.0147 10.0147 10.1790 10.1790 10.1868 10.1869 10.3003 10.3003 10.3743 10.3743 10.4017 10.4017 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2799 ( 33430 PWs) bands (ev): -21.3449 -21.3449 -21.3382 -21.3382 -21.3327 -21.3327 -21.3318 -21.3318 -17.5799 -17.5799 -17.5797 -17.5797 -17.5749 -17.5749 -17.5601 -17.5601 -15.3225 -15.3225 -15.3117 -15.3117 -15.2940 -15.2940 -15.2883 -15.2883 -14.7878 -14.7878 -14.7770 -14.7770 -14.7425 -14.7425 -14.7285 -14.7285 -6.9030 -6.9030 -6.8397 -6.8397 -6.8132 -6.8132 -6.7720 -6.7720 -4.1166 -4.1166 -3.9486 -3.9486 -3.7773 -3.7773 -3.6509 -3.6509 -3.6024 -3.6024 -3.4928 -3.4928 -3.4635 -3.4635 -3.3526 -3.3526 -3.0686 -3.0686 -2.9248 -2.9248 -2.7455 -2.7455 -2.5506 -2.5506 -2.5199 -2.5199 -2.4449 -2.4449 -2.4329 -2.4329 -2.4018 -2.4018 -2.2011 -2.2011 -2.0991 -2.0991 -2.0090 -2.0090 -1.9995 -1.9995 -1.9327 -1.9327 -1.8981 -1.8981 -1.7325 -1.7325 -1.6722 -1.6722 -0.9366 -0.9366 -0.8526 -0.8526 -0.6250 -0.6250 -0.5991 -0.5991 -0.5180 -0.5180 -0.4883 -0.4883 -0.2612 -0.2612 -0.1745 -0.1745 0.4048 0.4048 0.4993 0.4993 0.6365 0.6365 0.6514 0.6514 1.5616 1.5616 1.6298 1.6298 1.6736 1.6736 1.7050 1.7050 1.9824 1.9824 2.0380 2.0380 2.1600 2.1600 2.2451 2.2451 2.7149 2.7149 2.7421 2.7421 2.8033 2.8033 2.9559 2.9559 7.9453 7.9453 8.0782 8.0782 8.4350 8.4350 8.4512 8.4512 8.9901 8.9901 9.0332 9.0332 9.6956 9.6956 9.9434 9.9434 10.0383 10.0383 10.1483 10.1483 10.1549 10.1549 10.3346 10.3346 10.3550 10.3550 10.6105 10.6106 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2838-0.0000 ( 33438 PWs) bands (ev): -21.3449 -21.3449 -21.3383 -21.3383 -21.3326 -21.3326 -21.3320 -21.3320 -17.5848 -17.5848 -17.5835 -17.5835 -17.5674 -17.5674 -17.5563 -17.5563 -15.3213 -15.3213 -15.3089 -15.3089 -15.2969 -15.2969 -15.2894 -15.2894 -14.7915 -14.7915 -14.7801 -14.7801 -14.7422 -14.7422 -14.7283 -14.7283 -6.9071 -6.9071 -6.8536 -6.8536 -6.7670 -6.7670 -6.7356 -6.7356 -4.2160 -4.2160 -4.0716 -4.0716 -3.7952 -3.7952 -3.6747 -3.6747 -3.5865 -3.5865 -3.4577 -3.4577 -3.4140 -3.4140 -3.3419 -3.3419 -3.0694 -3.0694 -3.0355 -3.0355 -2.6698 -2.6698 -2.5956 -2.5956 -2.4578 -2.4578 -2.4338 -2.4338 -2.3727 -2.3727 -2.3663 -2.3663 -2.1344 -2.1344 -2.0386 -2.0386 -2.0208 -2.0208 -1.9943 -1.9943 -1.9348 -1.9348 -1.8576 -1.8576 -1.8021 -1.8021 -1.6950 -1.6950 -0.8562 -0.8562 -0.7579 -0.7579 -0.6909 -0.6909 -0.6508 -0.6508 -0.5295 -0.5295 -0.4521 -0.4521 -0.4505 -0.4505 -0.3721 -0.3721 0.4966 0.4966 0.6110 0.6110 0.6968 0.6968 0.7059 0.7059 1.5508 1.5508 1.6155 1.6155 1.6741 1.6741 1.6914 1.6914 1.9591 1.9591 2.0233 2.0233 2.2095 2.2095 2.2795 2.2795 2.6471 2.6471 2.6559 2.6559 2.8767 2.8767 2.9965 2.9965 8.0211 8.0211 8.2093 8.2093 8.3025 8.3025 8.3130 8.3130 9.1665 9.1665 9.1793 9.1793 9.4860 9.4860 9.6012 9.6012 9.8613 9.8613 10.1161 10.1161 10.1373 10.1373 10.1680 10.1680 10.3514 10.3514 10.5832 10.5832 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2838 0.2799 ( 33426 PWs) bands (ev): -21.3425 -21.3425 -21.3386 -21.3386 -21.3338 -21.3338 -21.3326 -21.3326 -17.5813 -17.5813 -17.5781 -17.5781 -17.5720 -17.5720 -17.5638 -17.5638 -15.3177 -15.3177 -15.3111 -15.3111 -15.2959 -15.2959 -15.2918 -15.2918 -14.7855 -14.7855 -14.7794 -14.7794 -14.7392 -14.7392 -14.7318 -14.7318 -6.8726 -6.8726 -6.8423 -6.8423 -6.7990 -6.7990 -6.7791 -6.7791 -4.1264 -4.1264 -4.0285 -4.0285 -3.7933 -3.7933 -3.7259 -3.7259 -3.5538 -3.5538 -3.4930 -3.4930 -3.4316 -3.4316 -3.3782 -3.3782 -2.9677 -2.9677 -2.9149 -2.9149 -2.7354 -2.7354 -2.6170 -2.6170 -2.5061 -2.5061 -2.4648 -2.4648 -2.4417 -2.4417 -2.4106 -2.4106 -2.1825 -2.1825 -2.1103 -2.1103 -2.0098 -2.0098 -1.9724 -1.9724 -1.9101 -1.9101 -1.8641 -1.8641 -1.7855 -1.7855 -1.7343 -1.7343 -0.8498 -0.8498 -0.7969 -0.7969 -0.6930 -0.6930 -0.6721 -0.6721 -0.4565 -0.4565 -0.4294 -0.4294 -0.2798 -0.2798 -0.2247 -0.2247 0.4455 0.4455 0.5183 0.5183 0.5995 0.5995 0.6257 0.6257 1.5823 1.5823 1.6139 1.6139 1.6785 1.6785 1.6900 1.6900 2.0012 2.0012 2.0408 2.0408 2.1698 2.1698 2.2200 2.2200 2.7349 2.7349 2.7433 2.7433 2.8933 2.8933 2.9594 2.9594 8.0620 8.0620 8.1546 8.1546 8.3455 8.3455 8.3586 8.3586 9.0463 9.0463 9.0709 9.0709 9.6564 9.6564 9.7169 9.7169 9.9526 9.9526 10.1222 10.1222 10.1499 10.1499 10.2335 10.2335 10.3702 10.3702 10.5125 10.5125 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 33422 PWs) bands (ev): -21.3457 -21.3457 -21.3351 -21.3351 -21.3333 -21.3333 -21.3332 -21.3332 -17.5764 -17.5764 -17.5759 -17.5759 -17.5757 -17.5757 -17.5553 -17.5553 -15.3687 -15.3687 -15.3528 -15.3528 -15.3026 -15.3026 -15.2909 -15.2909 -14.7659 -14.7659 -14.7390 -14.7390 -14.7308 -14.7308 -14.7113 -14.7113 -6.9054 -6.9054 -6.8569 -6.8569 -6.8055 -6.8055 -6.7352 -6.7352 -4.1200 -4.1200 -3.9037 -3.9037 -3.8109 -3.8109 -3.7282 -3.7282 -3.6098 -3.6098 -3.5098 -3.5098 -3.4295 -3.4295 -3.2937 -3.2937 -3.0474 -3.0474 -2.9445 -2.9445 -2.7047 -2.7047 -2.6187 -2.6187 -2.5559 -2.5559 -2.4982 -2.4982 -2.4603 -2.4603 -2.3170 -2.3170 -2.2102 -2.2102 -2.1299 -2.1299 -2.0135 -2.0135 -1.9144 -1.9144 -1.8732 -1.8732 -1.7885 -1.7885 -1.7399 -1.7399 -1.6836 -1.6836 -0.8801 -0.8801 -0.8076 -0.8076 -0.7756 -0.7756 -0.7250 -0.7250 -0.4961 -0.4961 -0.4873 -0.4873 -0.4561 -0.4561 -0.3421 -0.3421 0.5756 0.5756 0.6216 0.6216 0.6317 0.6317 0.7398 0.7398 1.5305 1.5305 1.6419 1.6419 1.7014 1.7014 1.7195 1.7195 1.9522 1.9522 2.0572 2.0572 2.1454 2.1454 2.1712 2.1712 2.7115 2.7115 2.7544 2.7544 2.7857 2.7857 2.9741 2.9741 7.9022 7.9022 8.2167 8.2167 8.2291 8.2291 8.3283 8.3283 9.1938 9.1938 9.2810 9.2810 9.5054 9.5054 10.0165 10.0165 10.1592 10.1592 10.2969 10.2969 10.3027 10.3027 10.4762 10.4762 10.5126 10.5126 10.5273 10.5275 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2799 ( 33423 PWs) bands (ev): -21.3432 -21.3432 -21.3381 -21.3381 -21.3330 -21.3330 -21.3327 -21.3327 -17.5766 -17.5766 -17.5764 -17.5764 -17.5719 -17.5719 -17.5614 -17.5614 -15.3650 -15.3650 -15.3572 -15.3572 -15.2992 -15.2992 -15.2935 -15.2935 -14.7597 -14.7597 -14.7481 -14.7481 -14.7207 -14.7207 -14.7128 -14.7128 -6.8767 -6.8767 -6.8447 -6.8447 -6.8332 -6.8332 -6.7757 -6.7757 -4.0459 -4.0459 -3.9144 -3.9144 -3.7547 -3.7547 -3.7039 -3.7039 -3.5941 -3.5941 -3.5275 -3.5275 -3.4382 -3.4382 -3.3651 -3.3651 -3.0075 -3.0075 -2.8531 -2.8531 -2.8055 -2.8055 -2.6701 -2.6701 -2.5976 -2.5976 -2.5140 -2.5140 -2.4219 -2.4219 -2.3233 -2.3233 -2.1339 -2.1339 -2.0661 -2.0661 -2.0460 -2.0460 -1.9840 -1.9840 -1.9284 -1.9284 -1.8428 -1.8428 -1.7900 -1.7900 -1.7168 -1.7168 -0.8730 -0.8730 -0.8109 -0.8109 -0.7865 -0.7865 -0.7639 -0.7639 -0.4327 -0.4327 -0.4127 -0.4127 -0.3019 -0.3019 -0.2247 -0.2247 0.5164 0.5164 0.5547 0.5547 0.5586 0.5586 0.5962 0.5962 1.5682 1.5682 1.6221 1.6221 1.7162 1.7162 1.7259 1.7259 2.0042 2.0042 2.0509 2.0509 2.1443 2.1443 2.1735 2.1735 2.7671 2.7671 2.7810 2.7810 2.8405 2.8405 2.9420 2.9420 7.9297 7.9297 8.0421 8.0421 8.3514 8.3514 8.3591 8.3591 9.1375 9.1375 9.1460 9.1460 9.6771 9.6771 9.9735 9.9735 10.2157 10.2157 10.2496 10.2496 10.3570 10.3570 10.4688 10.4688 10.5712 10.5713 10.7400 10.7400 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2838-0.0000 ( 33443 PWs) bands (ev): -21.3430 -21.3430 -21.3372 -21.3372 -21.3342 -21.3342 -21.3328 -21.3328 -17.5796 -17.5796 -17.5781 -17.5781 -17.5673 -17.5673 -17.5588 -17.5588 -15.3534 -15.3534 -15.3375 -15.3375 -15.3205 -15.3205 -15.3065 -15.3065 -14.7598 -14.7598 -14.7467 -14.7467 -14.7238 -14.7238 -14.7139 -14.7139 -6.8755 -6.8755 -6.8500 -6.8500 -6.7904 -6.7904 -6.7539 -6.7539 -4.1381 -4.1381 -4.0144 -4.0144 -3.7950 -3.7950 -3.7300 -3.7300 -3.5626 -3.5626 -3.5183 -3.5183 -3.4263 -3.4263 -3.3274 -3.3274 -3.0146 -3.0146 -2.9076 -2.9076 -2.7038 -2.7038 -2.6101 -2.6101 -2.5687 -2.5687 -2.5007 -2.5007 -2.4465 -2.4465 -2.3585 -2.3585 -2.2245 -2.2245 -2.0781 -2.0781 -2.0207 -2.0207 -1.9870 -1.9870 -1.8832 -1.8832 -1.8055 -1.8055 -1.7109 -1.7109 -1.6661 -1.6661 -0.8561 -0.8561 -0.8010 -0.8010 -0.7814 -0.7814 -0.7585 -0.7585 -0.5116 -0.5116 -0.4284 -0.4284 -0.4118 -0.4118 -0.3880 -0.3880 0.5765 0.5765 0.6142 0.6142 0.6600 0.6600 0.7174 0.7174 1.5653 1.5653 1.6436 1.6436 1.6555 1.6555 1.6954 1.6954 1.9867 1.9867 2.0404 2.0404 2.1707 2.1707 2.1936 2.1936 2.7244 2.7244 2.7319 2.7319 2.8848 2.8848 2.9645 2.9645 8.0111 8.0111 8.2036 8.2036 8.2105 8.2105 8.2650 8.2650 9.2685 9.2685 9.3366 9.3366 9.6769 9.6769 9.8159 9.8159 9.8984 9.8984 10.0636 10.0636 10.1613 10.1613 10.3059 10.3060 10.4352 10.4352 10.4874 10.4875 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2838 0.2799 ( 33435 PWs) bands (ev): -21.3411 -21.3411 -21.3379 -21.3379 -21.3345 -21.3345 -21.3334 -21.3334 -17.5774 -17.5774 -17.5745 -17.5745 -17.5707 -17.5707 -17.5644 -17.5644 -15.3501 -15.3501 -15.3426 -15.3426 -15.3158 -15.3158 -15.3093 -15.3093 -14.7547 -14.7547 -14.7480 -14.7480 -14.7203 -14.7203 -14.7152 -14.7152 -6.8555 -6.8555 -6.8415 -6.8415 -6.8137 -6.8137 -6.7856 -6.7856 -4.0617 -4.0617 -3.9767 -3.9767 -3.7893 -3.7893 -3.7442 -3.7442 -3.5530 -3.5530 -3.5212 -3.5212 -3.4381 -3.4381 -3.3735 -3.3735 -2.9465 -2.9465 -2.8609 -2.8609 -2.7530 -2.7530 -2.6675 -2.6675 -2.5883 -2.5883 -2.5257 -2.5257 -2.4294 -2.4294 -2.3571 -2.3571 -2.1569 -2.1569 -2.1029 -2.1029 -2.0740 -2.0740 -1.9890 -1.9890 -1.9317 -1.9317 -1.8287 -1.8287 -1.7608 -1.7608 -1.6981 -1.6981 -0.8759 -0.8759 -0.8476 -0.8476 -0.7691 -0.7691 -0.7494 -0.7494 -0.4111 -0.4111 -0.3899 -0.3899 -0.2965 -0.2965 -0.2548 -0.2548 0.5165 0.5165 0.5457 0.5457 0.5813 0.5813 0.6053 0.6053 1.5961 1.5961 1.6323 1.6323 1.6803 1.6803 1.6981 1.6981 2.0249 2.0249 2.0527 2.0527 2.1536 2.1536 2.1742 2.1742 2.7832 2.7832 2.7934 2.7934 2.8957 2.8957 2.9442 2.9442 8.0544 8.0544 8.1398 8.1398 8.2691 8.2691 8.2965 8.2965 9.1485 9.1485 9.1858 9.1858 9.7736 9.7736 9.8289 9.8289 9.9710 9.9710 10.0455 10.0455 10.2986 10.2986 10.3282 10.3282 10.5756 10.5756 10.6478 10.6478 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 33424 PWs) bands (ev): -21.3403 -21.3403 -21.3403 -21.3403 -21.3332 -21.3332 -21.3332 -21.3332 -17.5725 -17.5725 -17.5725 -17.5725 -17.5650 -17.5650 -17.5650 -17.5650 -15.4014 -15.4014 -15.4014 -15.4014 -15.2994 -15.2994 -15.2994 -15.2994 -14.7489 -14.7489 -14.7489 -14.7489 -14.6833 -14.6833 -14.6833 -14.6833 -6.8494 -6.8494 -6.8494 -6.8494 -6.8056 -6.8056 -6.8056 -6.8056 -3.9129 -3.9129 -3.9129 -3.9129 -3.7801 -3.7801 -3.7801 -3.7801 -3.6675 -3.6675 -3.6675 -3.6675 -3.3107 -3.3107 -3.3107 -3.3107 -2.9177 -2.9177 -2.9177 -2.9177 -2.6743 -2.6743 -2.6743 -2.6743 -2.6099 -2.6099 -2.6099 -2.6099 -2.4956 -2.4956 -2.4956 -2.4956 -2.1413 -2.1413 -2.1413 -2.1413 -1.9395 -1.9395 -1.9395 -1.9395 -1.7803 -1.7803 -1.7803 -1.7803 -1.6915 -1.6915 -1.6915 -1.6915 -0.9172 -0.9172 -0.9172 -0.9172 -0.7482 -0.7482 -0.7482 -0.7482 -0.5426 -0.5426 -0.5426 -0.5426 -0.3718 -0.3718 -0.3718 -0.3718 0.5554 0.5554 0.5554 0.5554 0.7621 0.7621 0.7621 0.7621 1.5415 1.5415 1.5415 1.5415 1.7436 1.7436 1.7436 1.7436 2.0326 2.0326 2.0326 2.0326 2.1003 2.1003 2.1003 2.1003 2.8228 2.8228 2.8228 2.8228 2.8637 2.8637 2.8637 2.8637 7.9891 7.9891 7.9891 7.9891 8.2649 8.2649 8.2649 8.2649 9.3459 9.3459 9.3459 9.3459 9.7947 9.7947 9.7947 9.7947 10.4638 10.4638 10.4638 10.4638 10.4871 10.4871 10.4871 10.4871 10.6754 10.6754 10.6754 10.6755 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2799 ( 33390 PWs) bands (ev): -21.3398 -21.3398 -21.3398 -21.3398 -21.3335 -21.3335 -21.3335 -21.3335 -17.5732 -17.5732 -17.5732 -17.5732 -17.5658 -17.5658 -17.5658 -17.5658 -15.4012 -15.4012 -15.4012 -15.4012 -15.2994 -15.2994 -15.2994 -15.2994 -14.7483 -14.7483 -14.7483 -14.7483 -14.6811 -14.6811 -14.6811 -14.6811 -6.8639 -6.8639 -6.8632 -6.8632 -6.8028 -6.8028 -6.8021 -6.8021 -3.9257 -3.9257 -3.8541 -3.8541 -3.7808 -3.7808 -3.7235 -3.7235 -3.6427 -3.6427 -3.5902 -3.5902 -3.4159 -3.4159 -3.3525 -3.3525 -2.9368 -2.9368 -2.8310 -2.8310 -2.7941 -2.7941 -2.7812 -2.7812 -2.6323 -2.6323 -2.5318 -2.5318 -2.4247 -2.4247 -2.4113 -2.4113 -2.0984 -2.0984 -2.0489 -2.0489 -2.0076 -2.0076 -1.9307 -1.9307 -1.9021 -1.9021 -1.8688 -1.8688 -1.7615 -1.7615 -1.7498 -1.7498 -0.9379 -0.9379 -0.9376 -0.9376 -0.7672 -0.7672 -0.7569 -0.7569 -0.3987 -0.3987 -0.3905 -0.3905 -0.3130 -0.3130 -0.3091 -0.3091 0.4835 0.4835 0.4837 0.4837 0.6638 0.6638 0.6695 0.6695 1.5497 1.5497 1.5502 1.5502 1.7591 1.7591 1.7630 1.7630 2.0546 2.0546 2.0582 2.0582 2.1236 2.1236 2.1285 2.1285 2.8214 2.8214 2.8221 2.8221 2.8936 2.8936 2.8938 2.8938 7.9589 7.9589 7.9650 7.9650 8.2652 8.2652 8.2713 8.2713 9.3343 9.3343 9.3362 9.3362 9.7373 9.7373 9.7387 9.7387 10.5042 10.5042 10.5151 10.5151 10.6178 10.6178 10.6196 10.6196 10.6694 10.6694 10.6824 10.6824 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2838 0.0000 ( 33488 PWs) bands (ev): -21.3385 -21.3385 -21.3385 -21.3385 -21.3349 -21.3349 -21.3349 -21.3349 -17.5707 -17.5707 -17.5707 -17.5707 -17.5670 -17.5670 -17.5670 -17.5670 -15.3780 -15.3780 -15.3780 -15.3780 -15.3273 -15.3273 -15.3273 -15.3273 -14.7300 -14.7300 -14.7300 -14.7300 -14.6976 -14.6976 -14.6976 -14.6976 -6.8302 -6.8302 -6.8302 -6.8302 -6.8078 -6.8078 -6.8078 -6.8078 -3.9483 -3.9483 -3.9483 -3.9483 -3.8526 -3.8526 -3.8526 -3.8526 -3.5745 -3.5745 -3.5745 -3.5745 -3.3620 -3.3620 -3.3620 -3.3620 -2.8518 -2.8518 -2.8518 -2.8518 -2.7092 -2.7092 -2.7092 -2.7092 -2.5699 -2.5699 -2.5699 -2.5699 -2.4949 -2.4949 -2.4949 -2.4949 -2.1348 -2.1348 -2.1348 -2.1348 -2.0092 -2.0092 -2.0092 -2.0092 -1.7833 -1.7833 -1.7833 -1.7833 -1.7032 -1.7032 -1.7032 -1.7032 -0.8762 -0.8762 -0.8762 -0.8762 -0.8055 -0.8055 -0.8055 -0.8055 -0.4693 -0.4693 -0.4693 -0.4693 -0.3910 -0.3910 -0.3910 -0.3910 0.6033 0.6033 0.6033 0.6033 0.7160 0.7160 0.7160 0.7160 1.5895 1.5895 1.5895 1.5895 1.6892 1.6892 1.6892 1.6892 2.0711 2.0711 2.0711 2.0711 2.1002 2.1002 2.1002 2.1002 2.8429 2.8429 2.8429 2.8429 2.8671 2.8671 2.8671 2.8671 8.0576 8.0576 8.0576 8.0576 8.2147 8.2147 8.2147 8.2147 9.4755 9.4755 9.4755 9.4755 9.7398 9.7398 9.7398 9.7398 10.1949 10.1949 10.1949 10.1949 10.2575 10.2575 10.2575 10.2575 10.5876 10.5876 10.5876 10.5877 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2838 0.2799 ( 33432 PWs) bands (ev): -21.3382 -21.3382 -21.3382 -21.3382 -21.3351 -21.3351 -21.3350 -21.3350 -17.5715 -17.5715 -17.5715 -17.5715 -17.5678 -17.5678 -17.5678 -17.5678 -15.3779 -15.3779 -15.3779 -15.3779 -15.3273 -15.3273 -15.3273 -15.3273 -14.7290 -14.7290 -14.7290 -14.7290 -14.6957 -14.6957 -14.6957 -14.6957 -6.8405 -6.8405 -6.8398 -6.8398 -6.8099 -6.8099 -6.8092 -6.8092 -3.9267 -3.9267 -3.8904 -3.8904 -3.8324 -3.8324 -3.8196 -3.8196 -3.5634 -3.5634 -3.5461 -3.5461 -3.4310 -3.4310 -3.4099 -3.4099 -2.8949 -2.8949 -2.7982 -2.7982 -2.7699 -2.7699 -2.7349 -2.7349 -2.5994 -2.5994 -2.5414 -2.5414 -2.4582 -2.4582 -2.3919 -2.3919 -2.1158 -2.1158 -2.0795 -2.0795 -2.0180 -2.0180 -2.0060 -2.0060 -1.8689 -1.8689 -1.8599 -1.8599 -1.8038 -1.8038 -1.7814 -1.7814 -0.8890 -0.8890 -0.8854 -0.8854 -0.8027 -0.8027 -0.7949 -0.7949 -0.3688 -0.3688 -0.3635 -0.3635 -0.3200 -0.3200 -0.3169 -0.3169 0.5323 0.5323 0.5334 0.5334 0.6259 0.6259 0.6303 0.6303 1.5996 1.5996 1.6010 1.6010 1.7028 1.7028 1.7057 1.7057 2.0860 2.0860 2.0863 2.0863 2.1182 2.1182 2.1211 2.1211 2.8554 2.8554 2.8564 2.8564 2.8918 2.8918 2.8922 2.8922 8.0774 8.0774 8.0821 8.0821 8.2200 8.2200 8.2239 8.2239 9.3880 9.3880 9.3899 9.3899 9.6113 9.6113 9.6118 9.6118 10.2195 10.2195 10.2195 10.2195 10.3277 10.3277 10.3290 10.3290 10.7385 10.7385 10.7406 10.7406 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7499 ev ! total energy = -696.37976741 Ry Harris-Foulkes estimate = -696.37976741 Ry estimated scf accuracy < 7.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -349.17689723 Ry hartree contribution = 239.49923727 Ry xc contribution = -144.53852197 Ry ewald contribution = -442.16358548 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file CsSO2F.save init_run : 6.58s CPU 6.75s WALL ( 1 calls) electrons : 306.33s CPU 312.87s WALL ( 1 calls) Called by init_run: wfcinit : 5.48s CPU 5.53s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 266.64s CPU 272.02s WALL ( 14 calls) sum_band : 32.70s CPU 33.34s WALL ( 14 calls) v_of_rho : 0.18s CPU 0.18s WALL ( 15 calls) v_h : 0.03s CPU 0.02s WALL ( 15 calls) v_xc : 0.16s CPU 0.17s WALL ( 15 calls) newd : 6.69s CPU 7.22s WALL ( 15 calls) mix_rho : 0.20s CPU 0.19s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.95s CPU 0.95s WALL ( 348 calls) cegterg : 250.17s CPU 255.48s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.33s CPU 1.32s WALL ( 168 calls) addusdens : 0.75s CPU 1.20s WALL ( 14 calls) Called by *egterg: h_psi : 168.71s CPU 170.69s WALL ( 813 calls) s_psi : 14.16s CPU 14.18s WALL ( 813 calls) g_psi : 0.32s CPU 0.31s WALL ( 633 calls) cdiaghg : 38.46s CPU 38.52s WALL ( 801 calls) cegterg:over : 13.41s CPU 13.35s WALL ( 633 calls) cegterg:upda : 11.05s CPU 11.13s WALL ( 633 calls) cegterg:last : 3.70s CPU 3.69s WALL ( 168 calls) cdiaghg:chol : 2.02s CPU 1.99s WALL ( 801 calls) cdiaghg:inve : 1.56s CPU 1.55s WALL ( 801 calls) cdiaghg:para : 3.13s CPU 3.15s WALL ( 1602 calls) Called by h_psi: h_psi:vloc : 133.37s CPU 134.90s WALL ( 813 calls) h_psi:vnl : 34.65s CPU 35.00s WALL ( 813 calls) add_vuspsi : 18.42s CPU 18.69s WALL ( 813 calls) General routines calbec : 21.82s CPU 21.91s WALL ( 981 calls) fft : 0.54s CPU 0.50s WALL ( 449 calls) ffts : 0.10s CPU 0.11s WALL ( 116 calls) fftw : 149.82s CPU 151.67s WALL ( 366596 calls) interpolate : 0.24s CPU 0.24s WALL ( 116 calls) Parallel routines fft_scatter : 71.88s CPU 72.75s WALL ( 367161 calls) PWSCF : 5m24.21s CPU 5m33.56s WALL This run was terminated on: 14:38: 0 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=