Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:54:44 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 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 65 64 17 3987 3846 535 Max 66 65 18 3996 3876 542 Sum 4731 4611 1239 287377 277969 38713 bravais-lattice index = 14 lattice parameter (alat) = 11.9846 a.u. unit-cell volume = 2876.8404 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 327.0000 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)= 11.984642 celldm(2)= 1.262693 celldm(3)= 1.323557 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 1.262693 0.000000 ) a(3) = ( 0.000000 0.000000 1.323557 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.791958 -0.000000 ) b(3) = ( 0.000000 0.000000 0.755540 ) 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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) N 5.00 14.00670 N( 1.00) C 4.00 12.01070 C( 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 ) ( 0.6313466 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6617786 ) 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 ) ( 0.6313466 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6617786 ) 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 ) ( 0.6313466 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6617786 ) 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 ) ( 0.6313466 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6617786 ) 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 0.2518466), wk = 0.0555556 k( 3) = ( 0.0000000 0.2639860 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.2639860 0.2518466), wk = 0.1111111 k( 5) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.2518466), wk = 0.1111111 k( 7) = ( 0.2500000 0.2639860 -0.0000000), wk = 0.1111111 k( 8) = ( 0.2500000 0.2639860 0.2518466), wk = 0.2222222 k( 9) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 10) = ( -0.5000000 0.0000000 0.2518466), wk = 0.0555556 k( 11) = ( -0.5000000 0.2639860 0.0000000), wk = 0.0555556 k( 12) = ( -0.5000000 0.2639860 0.2518466), 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: 287377 G-vectors FFT dimensions: ( 72, 90, 96) Smooth grid: 277969 G-vectors FFT dimensions: ( 72, 90, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.72 Mb ( 974, 116) NL pseudopotentials 3.69 Mb ( 487, 496) Each V/rho on FFT grid 0.20 Mb ( 12960) Each G-vector array 0.03 Mb ( 3996) G-vector shells 0.02 Mb ( 2031) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.90 Mb ( 974, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.76 Mb ( 496, 2, 116) Arrays for rho mixing 1.58 Mb ( 12960, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.84692, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 141.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 25.1 secs total energy = -372.17014225 Ry Harris-Foulkes estimate = -374.45494936 Ry estimated scf accuracy < 2.96496576 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 4.9 total cpu time spent up to now is 43.4 secs total energy = -372.37340298 Ry Harris-Foulkes estimate = -374.82452248 Ry estimated scf accuracy < 5.54673425 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 3.0 total cpu time spent up to now is 58.6 secs total energy = -373.47603478 Ry Harris-Foulkes estimate = -373.61682106 Ry estimated scf accuracy < 0.32754117 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-04, avg # of iterations = 3.8 total cpu time spent up to now is 73.7 secs total energy = -373.53868142 Ry Harris-Foulkes estimate = -373.55002804 Ry estimated scf accuracy < 0.02482294 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-05, avg # of iterations = 5.7 total cpu time spent up to now is 90.9 secs total energy = -373.54447559 Ry Harris-Foulkes estimate = -373.54535095 Ry estimated scf accuracy < 0.00245994 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-06, avg # of iterations = 8.8 total cpu time spent up to now is 110.3 secs total energy = -373.54498215 Ry Harris-Foulkes estimate = -373.54501907 Ry estimated scf accuracy < 0.00007841 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.17E-08, avg # of iterations = 2.5 total cpu time spent up to now is 124.7 secs total energy = -373.54500289 Ry Harris-Foulkes estimate = -373.54500124 Ry estimated scf accuracy < 0.00000164 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-09, avg # of iterations = 4.0 total cpu time spent up to now is 145.6 secs total energy = -373.54500467 Ry Harris-Foulkes estimate = -373.54500453 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.1 total cpu time spent up to now is 160.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 34769 PWs) bands (ev): -16.1352 -16.1352 -16.0740 -16.0740 -16.0631 -16.0631 -16.0631 -16.0631 -14.4843 -14.4843 -14.4742 -14.4742 -14.4560 -14.4560 -14.4472 -14.4472 -10.4941 -10.4941 -10.4898 -10.4898 -10.4824 -10.4824 -10.4284 -10.4284 -5.0057 -5.0057 -4.9747 -4.9747 -4.9449 -4.9449 -4.8208 -4.8208 -3.8403 -3.8403 -3.7113 -3.7113 -3.6772 -3.6772 -3.6591 -3.6591 -3.6023 -3.6023 -3.4980 -3.4980 -3.4733 -3.4733 -3.3255 -3.3255 -2.9923 -2.9923 -2.8689 -2.8689 -2.8081 -2.8081 -2.7714 -2.7714 -1.1054 -1.1054 -1.0302 -1.0302 -0.9975 -0.9975 -0.9812 -0.9812 -0.8874 -0.8874 -0.8512 -0.8512 -0.7982 -0.7982 -0.7652 -0.7652 -0.5776 -0.5776 -0.5600 -0.5600 -0.5078 -0.5078 -0.4419 -0.4419 1.8188 1.8188 1.9505 1.9505 2.0160 2.0160 2.0733 2.0733 2.3454 2.3454 2.3934 2.3934 2.4705 2.4705 2.4725 2.4725 7.0986 7.0986 7.1525 7.1525 7.1886 7.1886 7.4599 7.4599 7.5670 7.5670 7.6309 7.6309 7.7884 7.7884 7.9744 7.9744 8.0279 8.0279 8.0510 8.0510 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 0.0000 0.2518 ( 34725 PWs) bands (ev): -16.1223 -16.1223 -16.0940 -16.0940 -16.0602 -16.0602 -16.0578 -16.0578 -14.4836 -14.4836 -14.4695 -14.4695 -14.4629 -14.4629 -14.4493 -14.4493 -10.4963 -10.4963 -10.4948 -10.4948 -10.4592 -10.4592 -10.4357 -10.4357 -5.0045 -5.0045 -4.9930 -4.9930 -4.9140 -4.9140 -4.8538 -4.8538 -3.8480 -3.8480 -3.7875 -3.7875 -3.6452 -3.6452 -3.6347 -3.6347 -3.5647 -3.5647 -3.5479 -3.5479 -3.4854 -3.4854 -3.3866 -3.3866 -2.9240 -2.9240 -2.9020 -2.9020 -2.6835 -2.6835 -2.6264 -2.6264 -1.1744 -1.1744 -1.1264 -1.1264 -0.9886 -0.9886 -0.9746 -0.9746 -0.9623 -0.9623 -0.8973 -0.8973 -0.7917 -0.7917 -0.7649 -0.7649 -0.7118 -0.7118 -0.6727 -0.6727 -0.4610 -0.4610 -0.4217 -0.4217 2.0447 2.0447 2.0701 2.0701 2.1375 2.1375 2.1606 2.1606 2.2726 2.2726 2.2995 2.2995 2.5153 2.5153 2.5250 2.5250 7.0444 7.0444 7.0723 7.0723 7.1438 7.1438 7.1980 7.1980 7.5912 7.5912 7.8385 7.8385 7.9359 7.9360 7.9762 7.9762 7.9769 7.9769 8.2234 8.2235 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 0.2640-0.0000 ( 34737 PWs) bands (ev): -16.1210 -16.1210 -16.0917 -16.0917 -16.0614 -16.0614 -16.0601 -16.0601 -14.4858 -14.4858 -14.4818 -14.4818 -14.4505 -14.4505 -14.4472 -14.4472 -10.4896 -10.4896 -10.4875 -10.4875 -10.4690 -10.4690 -10.4417 -10.4417 -5.0028 -5.0028 -4.9892 -4.9892 -4.9120 -4.9120 -4.8539 -4.8539 -3.8211 -3.8211 -3.7475 -3.7475 -3.7030 -3.7030 -3.6832 -3.6832 -3.5289 -3.5289 -3.5054 -3.5054 -3.4735 -3.4735 -3.3945 -3.3945 -2.9118 -2.9118 -2.8920 -2.8920 -2.7920 -2.7920 -2.6950 -2.6950 -1.1198 -1.1198 -1.0635 -1.0635 -1.0170 -1.0170 -0.9792 -0.9792 -0.9378 -0.9378 -0.8959 -0.8959 -0.7542 -0.7542 -0.7220 -0.7220 -0.6008 -0.6008 -0.5612 -0.5612 -0.5351 -0.5351 -0.4553 -0.4553 1.9564 1.9564 2.0023 2.0023 2.0680 2.0680 2.1341 2.1341 2.2698 2.2698 2.3274 2.3274 2.3694 2.3694 2.3888 2.3888 7.1764 7.1764 7.4202 7.4202 7.5129 7.5129 7.5424 7.5424 7.6659 7.6659 7.7276 7.7276 7.9536 7.9536 7.9666 7.9666 8.0733 8.0733 8.2500 8.2500 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 0.2640 0.2518 ( 34717 PWs) bands (ev): -16.1114 -16.1114 -16.0952 -16.0952 -16.0655 -16.0655 -16.0611 -16.0611 -14.4833 -14.4833 -14.4779 -14.4779 -14.4565 -14.4565 -14.4514 -14.4514 -10.4897 -10.4897 -10.4883 -10.4883 -10.4568 -10.4568 -10.4441 -10.4441 -4.9979 -4.9979 -4.9892 -4.9892 -4.9113 -4.9113 -4.8790 -4.8790 -3.8274 -3.8274 -3.7906 -3.7906 -3.7003 -3.7003 -3.6820 -3.6820 -3.5606 -3.5606 -3.5136 -3.5136 -3.4727 -3.4727 -3.4081 -3.4081 -2.8507 -2.8507 -2.7914 -2.7914 -2.7144 -2.7144 -2.6501 -2.6501 -1.1777 -1.1777 -1.1636 -1.1636 -1.0488 -1.0488 -1.0137 -1.0137 -0.9828 -0.9828 -0.9541 -0.9541 -0.7519 -0.7519 -0.7324 -0.7324 -0.6371 -0.6371 -0.5834 -0.5834 -0.5208 -0.5208 -0.5037 -0.5037 2.0908 2.0908 2.1346 2.1346 2.1597 2.1597 2.2408 2.2408 2.2736 2.2736 2.2966 2.2966 2.3849 2.3849 2.4373 2.4373 7.1989 7.1989 7.3259 7.3259 7.4017 7.4017 7.4762 7.4762 7.5755 7.5755 7.7492 7.7492 7.7735 7.7735 7.9375 7.9375 8.0058 8.0058 8.1206 8.1207 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 = 0.2500-0.0000-0.0000 ( 34792 PWs) bands (ev): -16.1191 -16.1191 -16.0677 -16.0677 -16.0670 -16.0670 -16.0593 -16.0593 -14.4895 -14.4895 -14.4811 -14.4811 -14.4683 -14.4683 -14.4628 -14.4628 -10.4936 -10.4936 -10.4856 -10.4856 -10.4800 -10.4800 -10.4365 -10.4365 -4.9897 -4.9897 -4.9632 -4.9632 -4.9197 -4.9197 -4.8218 -4.8218 -3.7966 -3.7966 -3.7483 -3.7483 -3.6966 -3.6966 -3.6208 -3.6208 -3.5285 -3.5285 -3.4837 -3.4837 -3.4004 -3.4004 -3.3530 -3.3530 -2.9246 -2.9246 -2.8535 -2.8535 -2.8021 -2.8021 -2.7724 -2.7724 -1.1401 -1.1401 -1.0995 -1.0995 -1.0427 -1.0427 -1.0206 -1.0206 -0.9766 -0.9766 -0.9117 -0.9117 -0.8751 -0.8751 -0.7828 -0.7828 -0.5717 -0.5717 -0.5634 -0.5634 -0.5034 -0.5034 -0.4413 -0.4413 1.8101 1.8101 1.9732 1.9732 2.0471 2.0471 2.1095 2.1095 2.3014 2.3014 2.3613 2.3613 2.4759 2.4759 2.4837 2.4837 7.2309 7.2309 7.3279 7.3279 7.4056 7.4056 7.4579 7.4579 7.6036 7.6036 7.6729 7.6729 7.8155 7.8155 8.0207 8.0207 8.1590 8.1590 8.2566 8.2566 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 = 0.2500-0.0000 0.2518 ( 34776 PWs) bands (ev): -16.1090 -16.1090 -16.0868 -16.0868 -16.0582 -16.0582 -16.0579 -16.0579 -14.4918 -14.4918 -14.4816 -14.4816 -14.4709 -14.4709 -14.4614 -14.4614 -10.4924 -10.4924 -10.4913 -10.4913 -10.4610 -10.4610 -10.4422 -10.4422 -4.9936 -4.9936 -4.9767 -4.9767 -4.8976 -4.8976 -4.8479 -4.8479 -3.8167 -3.8167 -3.7753 -3.7753 -3.6996 -3.6996 -3.5853 -3.5853 -3.5633 -3.5633 -3.5011 -3.5011 -3.4163 -3.4163 -3.3492 -3.3492 -2.8874 -2.8874 -2.8735 -2.8735 -2.6858 -2.6858 -2.6313 -2.6313 -1.1648 -1.1648 -1.1288 -1.1288 -1.1006 -1.1006 -1.0836 -1.0836 -0.9912 -0.9912 -0.9469 -0.9469 -0.8969 -0.8969 -0.8483 -0.8483 -0.6888 -0.6888 -0.6478 -0.6478 -0.4563 -0.4563 -0.4239 -0.4239 2.0377 2.0377 2.1228 2.1228 2.1371 2.1371 2.1678 2.1678 2.2495 2.2495 2.3022 2.3022 2.5155 2.5155 2.5266 2.5266 7.0169 7.0169 7.0275 7.0275 7.3482 7.3482 7.3558 7.3558 7.7031 7.7031 7.7815 7.7815 7.9933 7.9933 8.0429 8.0429 8.2147 8.2147 8.4175 8.4175 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 0.2640-0.0000 ( 34762 PWs) bands (ev): -16.1067 -16.1067 -16.0816 -16.0816 -16.0643 -16.0643 -16.0591 -16.0591 -14.4906 -14.4906 -14.4872 -14.4872 -14.4649 -14.4649 -14.4629 -14.4629 -10.4873 -10.4873 -10.4805 -10.4805 -10.4729 -10.4729 -10.4482 -10.4482 -4.9966 -4.9966 -4.9523 -4.9523 -4.9053 -4.9053 -4.8529 -4.8529 -3.8222 -3.8222 -3.7848 -3.7848 -3.6267 -3.6267 -3.5794 -3.5794 -3.5425 -3.5425 -3.5164 -3.5164 -3.4238 -3.4238 -3.3937 -3.3937 -2.8592 -2.8592 -2.8353 -2.8353 -2.7978 -2.7978 -2.7147 -2.7147 -1.1822 -1.1822 -1.1461 -1.1461 -1.0666 -1.0666 -1.0164 -1.0164 -0.9455 -0.9455 -0.8961 -0.8961 -0.8677 -0.8677 -0.8130 -0.8130 -0.5983 -0.5983 -0.5539 -0.5539 -0.5246 -0.5246 -0.4654 -0.4654 1.9538 1.9538 2.0601 2.0601 2.0844 2.0844 2.1667 2.1667 2.2810 2.2810 2.2894 2.2894 2.3409 2.3409 2.3660 2.3660 7.2414 7.2414 7.5140 7.5140 7.5265 7.5265 7.6405 7.6405 7.6957 7.6957 7.8938 7.8938 7.9386 7.9386 8.0905 8.0905 8.2028 8.2028 8.3410 8.3410 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 0.2640 0.2518 ( 34746 PWs) bands (ev): -16.0993 -16.0993 -16.0858 -16.0858 -16.0648 -16.0648 -16.0607 -16.0607 -14.4901 -14.4901 -14.4849 -14.4849 -14.4697 -14.4697 -14.4649 -14.4649 -10.4855 -10.4855 -10.4836 -10.4836 -10.4608 -10.4608 -10.4500 -10.4500 -4.9889 -4.9889 -4.9667 -4.9667 -4.9005 -4.9005 -4.8729 -4.8729 -3.8275 -3.8275 -3.8069 -3.8069 -3.6612 -3.6612 -3.6252 -3.6252 -3.5265 -3.5265 -3.5035 -3.5035 -3.4194 -3.4194 -3.3814 -3.3814 -2.8155 -2.8155 -2.7708 -2.7708 -2.7114 -2.7114 -2.6577 -2.6577 -1.2311 -1.2311 -1.2161 -1.2161 -1.1057 -1.1057 -1.0850 -1.0850 -0.9512 -0.9512 -0.9216 -0.9216 -0.8950 -0.8950 -0.8653 -0.8653 -0.6267 -0.6267 -0.5850 -0.5850 -0.5208 -0.5208 -0.5036 -0.5036 2.1152 2.1152 2.1286 2.1286 2.1878 2.1878 2.2279 2.2279 2.2523 2.2523 2.3040 2.3040 2.4008 2.4008 2.4409 2.4409 7.1691 7.1691 7.2791 7.2791 7.4761 7.4761 7.5395 7.5395 7.6033 7.6033 7.6842 7.6842 7.9659 7.9659 7.9976 7.9976 8.2890 8.2890 8.4095 8.4095 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 =-0.5000 0.0000 0.0000 ( 34718 PWs) bands (ev): -16.0876 -16.0876 -16.0876 -16.0876 -16.0576 -16.0576 -16.0576 -16.0576 -14.4866 -14.4866 -14.4866 -14.4866 -14.4843 -14.4843 -14.4843 -14.4843 -10.4909 -10.4909 -10.4909 -10.4909 -10.4574 -10.4574 -10.4574 -10.4574 -4.9635 -4.9635 -4.9635 -4.9635 -4.8601 -4.8601 -4.8601 -4.8601 -3.7550 -3.7550 -3.7550 -3.7550 -3.6323 -3.6323 -3.6323 -3.6323 -3.4957 -3.4957 -3.4957 -3.4957 -3.3715 -3.3715 -3.3715 -3.3715 -2.8283 -2.8283 -2.8283 -2.8283 -2.7526 -2.7526 -2.7526 -2.7526 -1.2600 -1.2600 -1.2600 -1.2600 -1.0889 -1.0889 -1.0889 -1.0889 -0.9393 -0.9393 -0.9393 -0.9393 -0.8806 -0.8806 -0.8806 -0.8806 -0.5677 -0.5677 -0.5677 -0.5677 -0.4752 -0.4752 -0.4752 -0.4752 1.8722 1.8722 1.8722 1.8722 2.1995 2.1995 2.1995 2.1995 2.2459 2.2459 2.2459 2.2459 2.4836 2.4836 2.4836 2.4836 7.4216 7.4216 7.4216 7.4216 7.6184 7.6184 7.6184 7.6184 7.6391 7.6391 7.6391 7.6391 8.0223 8.0223 8.0223 8.0223 8.3857 8.3873 8.3874 8.3875 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 =-0.5000 0.0000 0.2518 ( 34798 PWs) bands (ev): -16.0866 -16.0866 -16.0866 -16.0866 -16.0579 -16.0579 -16.0579 -16.0579 -14.4969 -14.4969 -14.4968 -14.4968 -14.4763 -14.4763 -14.4762 -14.4762 -10.4881 -10.4881 -10.4878 -10.4878 -10.4560 -10.4560 -10.4558 -10.4558 -4.9787 -4.9787 -4.9561 -4.9561 -4.8800 -4.8800 -4.8557 -4.8557 -3.7886 -3.7886 -3.7708 -3.7708 -3.6606 -3.6606 -3.6294 -3.6294 -3.4963 -3.4963 -3.4942 -3.4942 -3.3614 -3.3614 -3.3484 -3.3484 -2.8242 -2.8242 -2.8170 -2.8170 -2.6463 -2.6463 -2.6351 -2.6351 -1.2895 -1.2895 -1.2866 -1.2866 -1.0932 -1.0932 -1.0837 -1.0837 -1.0047 -1.0047 -0.9845 -0.9845 -0.9577 -0.9577 -0.9536 -0.9536 -0.6884 -0.6884 -0.6489 -0.6489 -0.4500 -0.4500 -0.4348 -0.4348 2.0652 2.0652 2.0777 2.0777 2.1878 2.1878 2.2075 2.2075 2.2647 2.2647 2.2649 2.2649 2.5163 2.5163 2.5274 2.5274 7.0807 7.0807 7.0848 7.0848 7.3868 7.3868 7.3925 7.3925 7.7905 7.7905 7.7946 7.7946 8.0967 8.0967 8.1001 8.1001 8.5001 8.5001 8.5025 8.5025 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 =-0.5000 0.2640 0.0000 ( 34794 PWs) bands (ev): -16.0798 -16.0798 -16.0798 -16.0798 -16.0648 -16.0648 -16.0648 -16.0648 -14.4871 -14.4871 -14.4871 -14.4871 -14.4859 -14.4859 -14.4859 -14.4859 -10.4809 -10.4809 -10.4809 -10.4809 -10.4640 -10.4640 -10.4640 -10.4640 -4.9469 -4.9469 -4.9469 -4.9469 -4.8834 -4.8834 -4.8834 -4.8834 -3.7553 -3.7553 -3.7553 -3.7553 -3.6511 -3.6511 -3.6511 -3.6511 -3.4962 -3.4962 -3.4962 -3.4962 -3.3717 -3.3717 -3.3717 -3.3717 -2.7915 -2.7915 -2.7915 -2.7915 -2.7268 -2.7268 -2.7268 -2.7268 -1.2187 -1.2187 -1.2187 -1.2187 -1.1518 -1.1518 -1.1518 -1.1518 -0.9508 -0.9508 -0.9508 -0.9508 -0.8940 -0.8940 -0.8940 -0.8940 -0.5790 -0.5790 -0.5790 -0.5790 -0.4962 -0.4962 -0.4962 -0.4962 2.0001 2.0001 2.0001 2.0001 2.2270 2.2270 2.2270 2.2270 2.2455 2.2455 2.2455 2.2455 2.3243 2.3243 2.3243 2.3243 7.5468 7.5468 7.5468 7.5468 7.5929 7.5929 7.5929 7.5929 7.7837 7.7837 7.7837 7.7837 8.1118 8.1118 8.1118 8.1119 8.5470 8.5473 8.5475 8.5478 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 =-0.5000 0.2640 0.2518 ( 34774 PWs) bands (ev): -16.0791 -16.0791 -16.0791 -16.0791 -16.0647 -16.0647 -16.0647 -16.0647 -14.4927 -14.4927 -14.4927 -14.4927 -14.4824 -14.4824 -14.4824 -14.4824 -10.4783 -10.4783 -10.4782 -10.4782 -10.4622 -10.4622 -10.4622 -10.4622 -4.9521 -4.9521 -4.9487 -4.9487 -4.8937 -4.8937 -4.8898 -4.8898 -3.7960 -3.7960 -3.7932 -3.7932 -3.6457 -3.6457 -3.6388 -3.6388 -3.5002 -3.5002 -3.4575 -3.4575 -3.3988 -3.3988 -3.3556 -3.3556 -2.7512 -2.7512 -2.7409 -2.7409 -2.6581 -2.6581 -2.6567 -2.6567 -1.2820 -1.2820 -1.2746 -1.2746 -1.1456 -1.1456 -1.1412 -1.1412 -1.0015 -1.0015 -0.9850 -0.9850 -0.9761 -0.9761 -0.9681 -0.9681 -0.6013 -0.6013 -0.5961 -0.5961 -0.5243 -0.5243 -0.5192 -0.5192 2.1301 2.1301 2.1413 2.1413 2.2040 2.2040 2.2101 2.2101 2.2872 2.2872 2.2920 2.2920 2.4256 2.4256 2.4274 2.4274 7.3782 7.3782 7.3811 7.3811 7.4113 7.4113 7.4177 7.4177 7.7095 7.7095 7.7096 7.7096 8.0604 8.0604 8.0637 8.0637 8.6489 8.6490 8.6528 8.6531 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 5.5750 ev ! total energy = -373.54500471 Ry Harris-Foulkes estimate = -373.54500470 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -111.79110111 Ry hartree contribution = 90.82377893 Ry xc contribution = -86.80253069 Ry ewald contribution = -265.77515184 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CsCSN.save init_run : 5.47s CPU 5.64s WALL ( 1 calls) electrons : 149.54s CPU 152.40s WALL ( 1 calls) Called by init_run: wfcinit : 4.37s CPU 4.43s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 129.01s CPU 131.13s WALL ( 9 calls) sum_band : 16.01s CPU 16.39s WALL ( 9 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.10s CPU 0.11s WALL ( 10 calls) newd : 4.38s CPU 4.77s WALL ( 10 calls) mix_rho : 0.10s CPU 0.10s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.54s WALL ( 228 calls) cegterg : 119.23s CPU 121.23s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.71s WALL ( 108 calls) addusdens : 0.54s CPU 0.82s WALL ( 9 calls) Called by *egterg: h_psi : 84.87s CPU 85.59s WALL ( 578 calls) s_psi : 6.68s CPU 6.67s WALL ( 578 calls) g_psi : 0.16s CPU 0.15s WALL ( 458 calls) cdiaghg : 16.87s CPU 16.89s WALL ( 566 calls) cegterg:over : 5.80s CPU 5.82s WALL ( 458 calls) cegterg:upda : 4.90s CPU 4.91s WALL ( 458 calls) cegterg:last : 1.50s CPU 1.50s WALL ( 108 calls) cdiaghg:chol : 0.83s CPU 0.78s WALL ( 566 calls) cdiaghg:inve : 0.58s CPU 0.58s WALL ( 566 calls) cdiaghg:para : 1.18s CPU 1.23s WALL ( 1132 calls) Called by h_psi: h_psi:vloc : 67.71s CPU 68.40s WALL ( 578 calls) h_psi:vnl : 16.86s CPU 16.87s WALL ( 578 calls) add_vuspsi : 9.00s CPU 9.03s WALL ( 578 calls) General routines calbec : 10.30s CPU 10.28s WALL ( 686 calls) fft : 0.29s CPU 0.32s WALL ( 294 calls) ffts : 0.08s CPU 0.08s WALL ( 76 calls) fftw : 75.78s CPU 76.58s WALL ( 178864 calls) interpolate : 0.15s CPU 0.16s WALL ( 76 calls) Parallel routines fft_scatter : 37.80s CPU 38.93s WALL ( 179234 calls) PWSCF : 2m44.03s CPU 2m49.89s WALL This run was terminated on: 5:57:33 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=