Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:36:54 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 84 84 23 3097 3048 444 Max 85 85 24 3103 3060 447 Sum 3055 3037 847 111643 109939 16049 bravais-lattice index = 14 lattice parameter (alat) = 11.7081 a.u. unit-cell volume = 1134.8704 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 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)= 11.708118 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 Mn 15.00 54.93800 Mn( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 111643 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 109939 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.19 Mb ( 782, 100) NL pseudopotentials 1.53 Mb ( 391, 256) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3103) G-vector shells 0.01 Mb ( 688) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.77 Mb ( 782, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.78 Mb ( 256, 2, 100) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.91681, renormalised to 84.00000 Starting wfc are 98 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 4.9 secs per-process dynamical memory: 123.3 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 total cpu time spent up to now is 15.8 secs total energy = -673.23948206 Ry Harris-Foulkes estimate = -674.72069636 Ry estimated scf accuracy < 1.87510374 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 4.2 total cpu time spent up to now is 28.9 secs total energy = -671.17288034 Ry Harris-Foulkes estimate = -676.06463749 Ry estimated scf accuracy < 17.73796696 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-03, avg # of iterations = 3.1 total cpu time spent up to now is 40.1 secs total energy = -674.03864621 Ry Harris-Foulkes estimate = -674.40809834 Ry estimated scf accuracy < 1.39125713 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-03, avg # of iterations = 2.3 total cpu time spent up to now is 49.1 secs total energy = -674.18207100 Ry Harris-Foulkes estimate = -674.22043913 Ry estimated scf accuracy < 0.14985401 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 2.9 total cpu time spent up to now is 58.4 secs total energy = -674.19123776 Ry Harris-Foulkes estimate = -674.19611355 Ry estimated scf accuracy < 0.01485844 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-05, avg # of iterations = 4.5 total cpu time spent up to now is 69.2 secs total energy = -674.19371859 Ry Harris-Foulkes estimate = -674.19400066 Ry estimated scf accuracy < 0.00125957 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.50E-06, avg # of iterations = 5.4 total cpu time spent up to now is 80.2 secs total energy = -674.19366369 Ry Harris-Foulkes estimate = -674.19422735 Ry estimated scf accuracy < 0.00762564 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-06, avg # of iterations = 1.3 total cpu time spent up to now is 88.6 secs total energy = -674.19393638 Ry Harris-Foulkes estimate = -674.19395289 Ry estimated scf accuracy < 0.00007200 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.57E-08, avg # of iterations = 2.9 total cpu time spent up to now is 98.4 secs total energy = -674.19394625 Ry Harris-Foulkes estimate = -674.19394830 Ry estimated scf accuracy < 0.00000589 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-09, avg # of iterations = 3.3 total cpu time spent up to now is 109.5 secs total energy = -674.19394786 Ry Harris-Foulkes estimate = -674.19394789 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-11, avg # of iterations = 4.0 total cpu time spent up to now is 123.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13731 PWs) bands (ev): -72.4763 -72.4763 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0608 -41.0608 -17.4955 -17.4955 -17.3267 -17.3267 -17.3267 -17.3267 -17.1901 -17.1901 -16.6344 -16.6344 -16.6344 -16.6344 -16.6010 -16.6010 -16.5814 -16.5814 -16.5814 -16.5814 -12.8854 -12.8854 -12.8531 -12.8531 -2.3808 -2.3808 -1.8454 -1.8454 -1.3908 -1.3908 -1.3908 -1.3908 -0.6777 -0.6777 -0.6777 -0.6777 -0.1758 -0.1758 0.5123 0.5123 0.5123 0.5123 1.1872 1.1872 1.3968 1.3968 1.3968 1.3968 1.5740 1.5740 2.0280 2.0280 2.0280 2.0280 2.2268 2.2268 2.2268 2.2268 2.2554 2.2554 2.5314 2.5314 2.7644 2.7644 2.7644 2.7644 2.7823 2.7823 2.8140 2.8140 2.8140 2.8140 6.8677 6.8677 6.8677 6.8677 6.9196 6.9196 8.9247 8.9247 8.9247 8.9247 10.1139 10.1139 11.3052 11.3052 11.3052 11.3052 11.8589 11.8589 11.8589 11.8589 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 0.9499 0.9499 0.9499 0.9499 0.2945 0.2945 0.0000 0.0000 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 0.2449 ( 13737 PWs) bands (ev): -72.4765 -72.4765 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0608 -41.0608 -17.5012 -17.5012 -17.3492 -17.3492 -17.3270 -17.3270 -17.1303 -17.1303 -16.6327 -16.6327 -16.6308 -16.6308 -16.6191 -16.6191 -16.5940 -16.5940 -16.5853 -16.5853 -12.8922 -12.8922 -12.8679 -12.8679 -2.2704 -2.2704 -1.8324 -1.8324 -1.2838 -1.2838 -1.1833 -1.1833 -0.6758 -0.6758 -0.5930 -0.5930 -0.0896 -0.0896 0.4978 0.4978 0.5068 0.5068 1.1170 1.1170 1.2661 1.2661 1.3578 1.3578 1.4864 1.4864 1.7215 1.7215 1.8253 1.8253 2.2400 2.2400 2.2677 2.2677 2.2828 2.2828 2.4743 2.4743 2.5963 2.5963 2.6891 2.6891 2.7687 2.7687 2.7983 2.7983 2.8584 2.8584 6.8571 6.8571 6.8690 6.8690 6.9203 6.9203 8.8997 8.8997 8.9001 8.9001 10.5382 10.5382 11.6259 11.6259 11.6330 11.6330 11.9914 11.9914 12.1722 12.1722 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 0.9763 0.9763 0.9451 0.9451 0.2835 0.2835 0.0000 0.0000 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 0.4899 ( 13672 PWs) bands (ev): -72.4739 -72.4739 -45.4209 -45.4209 -42.2618 -42.2618 -41.0607 -41.0607 -41.0607 -41.0607 -17.5102 -17.5102 -17.3683 -17.3683 -17.3276 -17.3276 -17.0390 -17.0390 -16.6752 -16.6752 -16.6283 -16.6283 -16.6230 -16.6230 -16.6012 -16.6012 -16.5934 -16.5934 -12.9019 -12.9019 -12.8929 -12.8929 -2.0393 -2.0393 -1.8583 -1.8583 -1.0405 -1.0405 -0.7272 -0.7272 -0.6799 -0.6799 -0.4346 -0.4346 0.0660 0.0660 0.4642 0.4642 0.4751 0.4751 0.8223 0.8223 0.9848 0.9848 1.2339 1.2339 1.2787 1.2787 1.4503 1.4503 1.6348 1.6348 2.1583 2.1583 2.2088 2.2088 2.2254 2.2254 2.3076 2.3076 2.5874 2.5874 2.7190 2.7190 2.7329 2.7329 2.7486 2.7486 2.8225 2.8225 6.8585 6.8585 6.8780 6.8780 6.9328 6.9328 8.8683 8.8683 8.8690 8.8690 11.2169 11.2169 12.4088 12.4088 12.4370 12.4370 12.4727 12.4727 12.8604 12.8612 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 0.9739 0.9739 0.8988 0.8988 0.1370 0.1370 0.0000 0.0000 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 0.2309-0.0816 ( 13737 PWs) bands (ev): -72.4765 -72.4765 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0608 -41.0608 -17.5012 -17.5012 -17.3492 -17.3492 -17.3270 -17.3270 -17.1303 -17.1303 -16.6327 -16.6327 -16.6308 -16.6308 -16.6191 -16.6191 -16.5940 -16.5940 -16.5853 -16.5853 -12.8922 -12.8922 -12.8679 -12.8679 -2.2704 -2.2704 -1.8324 -1.8324 -1.2838 -1.2838 -1.1833 -1.1833 -0.6758 -0.6758 -0.5930 -0.5930 -0.0896 -0.0896 0.4978 0.4978 0.5068 0.5068 1.1170 1.1170 1.2661 1.2661 1.3578 1.3578 1.4864 1.4864 1.7215 1.7215 1.8253 1.8253 2.2400 2.2400 2.2677 2.2677 2.2828 2.2828 2.4743 2.4743 2.5963 2.5963 2.6891 2.6891 2.7687 2.7687 2.7983 2.7983 2.8584 2.8584 6.8571 6.8571 6.8690 6.8690 6.9203 6.9203 8.8997 8.8997 8.9001 8.9001 10.5382 10.5382 11.6259 11.6260 11.6330 11.6330 11.9914 11.9914 12.1722 12.1722 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 0.9763 0.9763 0.9451 0.9451 0.2835 0.2835 0.0000 0.0000 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 0.2309 0.1633 ( 13743 PWs) bands (ev): -72.4766 -72.4766 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0608 -41.0608 -17.5006 -17.5006 -17.3471 -17.3471 -17.3270 -17.3270 -17.1279 -17.1279 -16.6386 -16.6386 -16.6334 -16.6334 -16.6166 -16.6166 -16.5944 -16.5944 -16.5833 -16.5833 -12.8946 -12.8946 -12.8727 -12.8727 -2.2389 -2.2389 -1.8224 -1.8224 -1.2434 -1.2434 -1.1182 -1.1182 -0.6509 -0.6509 -0.5833 -0.5833 -0.0658 -0.0658 0.4847 0.4847 0.5131 0.5131 1.1396 1.1396 1.2371 1.2371 1.2900 1.2900 1.4694 1.4694 1.6771 1.6771 1.7434 1.7434 2.1805 2.1805 2.2747 2.2747 2.2869 2.2869 2.4318 2.4318 2.6354 2.6354 2.6396 2.6396 2.7667 2.7667 2.8047 2.8047 2.8335 2.8335 6.8473 6.8473 6.8726 6.8726 6.9229 6.9229 8.8125 8.8125 8.9398 8.9398 10.6567 10.6567 11.5491 11.5491 11.8054 11.8054 12.0393 12.0393 12.3543 12.3543 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 0.9884 0.9884 0.9295 0.9295 0.2463 0.2463 0.0000 0.0000 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 0.2309 0.4082 ( 13718 PWs) bands (ev): -72.4756 -72.4756 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5042 -17.5042 -17.3557 -17.3557 -17.3277 -17.3277 -17.0740 -17.0740 -16.6666 -16.6666 -16.6302 -16.6302 -16.6170 -16.6170 -16.6003 -16.6003 -16.5899 -16.5899 -12.9039 -12.9039 -12.8936 -12.8936 -2.0603 -2.0603 -1.8169 -1.8169 -1.0386 -1.0386 -0.7173 -0.7173 -0.6472 -0.6472 -0.4611 -0.4611 0.0605 0.0605 0.4339 0.4339 0.4938 0.4938 0.9632 0.9632 1.0917 1.0917 1.1757 1.1757 1.2456 1.2456 1.3875 1.3875 1.5106 1.5106 2.1549 2.1549 2.1712 2.1712 2.2875 2.2875 2.3782 2.3782 2.5288 2.5288 2.6421 2.6421 2.7216 2.7216 2.7883 2.7883 2.8012 2.8012 6.8391 6.8391 6.8820 6.8820 6.9351 6.9351 8.7275 8.7275 8.9161 8.9161 11.2848 11.2848 12.0072 12.0072 12.0653 12.0653 12.7829 12.7829 12.9225 12.9226 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 0.9936 0.9936 0.8691 0.8691 0.1180 0.1180 0.0000 0.0000 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 0.2309-0.5715 ( 13708 PWs) bands (ev): -72.4752 -72.4752 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5069 -17.5069 -17.3615 -17.3615 -17.3281 -17.3281 -17.0422 -17.0422 -16.6828 -16.6828 -16.6260 -16.6260 -16.6191 -16.6191 -16.6018 -16.6018 -16.5962 -16.5962 -12.9061 -12.9061 -12.9029 -12.9029 -1.9355 -1.9355 -1.8665 -1.8665 -0.8877 -0.8877 -0.7122 -0.7122 -0.4910 -0.4910 -0.3969 -0.3969 0.1206 0.1206 0.3771 0.3771 0.4688 0.4688 0.8719 0.8719 0.8844 0.8844 1.1633 1.1633 1.2048 1.2048 1.2699 1.2699 1.4325 1.4325 2.1963 2.1963 2.2381 2.2381 2.2646 2.2646 2.3064 2.3064 2.4859 2.4859 2.5991 2.5991 2.7022 2.7022 2.7559 2.7559 2.8196 2.8196 6.8524 6.8524 6.8728 6.8728 6.9317 6.9317 8.7551 8.7551 8.8697 8.8697 11.5455 11.5455 12.3419 12.3419 12.6770 12.6770 12.7640 12.7640 13.1615 13.1616 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 0.9831 0.9831 0.9288 0.9288 0.1468 0.1468 0.0000 0.0000 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 0.2309-0.3266 ( 13715 PWs) bands (ev): -72.4755 -72.4755 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5054 -17.5054 -17.3590 -17.3590 -17.3276 -17.3276 -17.0791 -17.0791 -16.6552 -16.6552 -16.6266 -16.6266 -16.6254 -16.6254 -16.5992 -16.5992 -16.5895 -16.5895 -12.9003 -12.9003 -12.8857 -12.8857 -2.1236 -2.1236 -1.8239 -1.8239 -1.1157 -1.1157 -0.8882 -0.8882 -0.6514 -0.6514 -0.5086 -0.5086 0.0165 0.0165 0.4619 0.4619 0.4878 0.4878 1.0057 1.0057 1.1488 1.1488 1.2747 1.2747 1.3413 1.3413 1.4347 1.4347 1.6027 1.6027 2.1623 2.1623 2.2591 2.2591 2.3147 2.3147 2.4424 2.4424 2.5203 2.5203 2.5902 2.5902 2.7409 2.7409 2.7696 2.7696 2.8491 2.8491 6.8566 6.8566 6.8703 6.8703 6.9260 6.9260 8.8561 8.8561 8.8601 8.8601 11.0580 11.0580 11.8558 11.8558 12.3047 12.3047 12.3504 12.3504 12.5718 12.5718 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 0.9772 0.9772 0.9399 0.9399 0.2067 0.2067 0.0000 0.0000 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 0.4619-0.1633 ( 13672 PWs) bands (ev): -72.4739 -72.4739 -45.4209 -45.4209 -42.2618 -42.2618 -41.0607 -41.0607 -41.0607 -41.0607 -17.5102 -17.5102 -17.3683 -17.3683 -17.3276 -17.3276 -17.0390 -17.0390 -16.6752 -16.6752 -16.6283 -16.6283 -16.6230 -16.6230 -16.6012 -16.6012 -16.5934 -16.5934 -12.9019 -12.9019 -12.8929 -12.8929 -2.0393 -2.0393 -1.8583 -1.8583 -1.0405 -1.0405 -0.7272 -0.7272 -0.6799 -0.6799 -0.4346 -0.4346 0.0660 0.0660 0.4642 0.4642 0.4751 0.4751 0.8223 0.8223 0.9848 0.9848 1.2339 1.2339 1.2787 1.2787 1.4503 1.4503 1.6348 1.6348 2.1583 2.1583 2.2088 2.2088 2.2254 2.2254 2.3076 2.3076 2.5874 2.5874 2.7190 2.7190 2.7329 2.7329 2.7486 2.7486 2.8225 2.8225 6.8585 6.8585 6.8780 6.8780 6.9328 6.9328 8.8683 8.8683 8.8690 8.8690 11.2169 11.2169 12.4088 12.4088 12.4370 12.4370 12.4727 12.4727 12.8604 12.8604 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 0.9739 0.9739 0.8988 0.8988 0.1370 0.1370 0.0000 0.0000 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 0.4619 0.0816 ( 13718 PWs) bands (ev): -72.4756 -72.4756 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5042 -17.5042 -17.3557 -17.3557 -17.3277 -17.3277 -17.0740 -17.0740 -16.6666 -16.6666 -16.6302 -16.6302 -16.6170 -16.6170 -16.6003 -16.6003 -16.5899 -16.5899 -12.9039 -12.9039 -12.8936 -12.8936 -2.0603 -2.0603 -1.8169 -1.8169 -1.0386 -1.0386 -0.7173 -0.7173 -0.6472 -0.6472 -0.4611 -0.4611 0.0605 0.0605 0.4339 0.4339 0.4938 0.4938 0.9632 0.9632 1.0917 1.0917 1.1757 1.1757 1.2456 1.2456 1.3875 1.3875 1.5106 1.5106 2.1549 2.1549 2.1712 2.1712 2.2875 2.2875 2.3782 2.3782 2.5288 2.5288 2.6421 2.6421 2.7216 2.7216 2.7883 2.7883 2.8012 2.8012 6.8391 6.8391 6.8820 6.8820 6.9351 6.9351 8.7275 8.7275 8.9161 8.9161 11.2848 11.2848 12.0072 12.0072 12.0653 12.0653 12.7829 12.7829 12.9225 12.9226 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 0.9936 0.9936 0.8691 0.8691 0.1180 0.1180 0.0000 0.0000 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 0.4619 0.3266 ( 13728 PWs) bands (ev): -72.4758 -72.4758 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0608 -41.0608 -17.4981 -17.4981 -17.3366 -17.3366 -17.3276 -17.3276 -17.1026 -17.1026 -16.6699 -16.6699 -16.6319 -16.6319 -16.6117 -16.6117 -16.5990 -16.5990 -16.5863 -16.5863 -12.9096 -12.9096 -12.9038 -12.9038 -1.9966 -1.9966 -1.7828 -1.7828 -0.9472 -0.9472 -0.5994 -0.5994 -0.4566 -0.4566 -0.3881 -0.3881 0.1104 0.1104 0.4123 0.4123 0.5136 0.5136 0.9312 0.9312 1.0240 1.0240 1.0295 1.0295 1.1390 1.1390 1.2406 1.2406 1.3478 1.3478 2.0952 2.0952 2.0958 2.0958 2.2454 2.2454 2.2735 2.2735 2.6107 2.6107 2.6623 2.6623 2.7145 2.7145 2.7445 2.7445 2.7948 2.7948 6.8032 6.8032 6.8986 6.8986 6.9510 6.9510 8.5517 8.5517 8.9563 8.9563 11.5663 11.5663 11.9222 11.9222 11.9872 11.9872 12.8692 12.8692 13.4620 13.5008 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 0.9995 0.9995 0.6612 0.6612 0.0398 0.0398 0.0000 0.0000 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 0.4619-0.6532 ( 13680 PWs) bands (ev): -72.4742 -72.4742 -45.4209 -45.4209 -42.2618 -42.2618 -41.0607 -41.0607 -41.0607 -41.0607 -17.4996 -17.4996 -17.3408 -17.3408 -17.3290 -17.3290 -17.0827 -17.0827 -16.6753 -16.6753 -16.6294 -16.6294 -16.6080 -16.6080 -16.6055 -16.6055 -16.5925 -16.5925 -12.9111 -12.9111 -12.9094 -12.9094 -1.9221 -1.9221 -1.8042 -1.8042 -0.8288 -0.8288 -0.6310 -0.6310 -0.4253 -0.4253 -0.2359 -0.2359 0.1504 0.1504 0.3531 0.3531 0.4935 0.4935 0.8054 0.8054 0.9890 0.9890 1.0626 1.0626 1.0780 1.0780 1.1196 1.1196 1.2726 1.2726 2.1404 2.1404 2.1667 2.1667 2.2515 2.2515 2.2786 2.2786 2.5264 2.5264 2.6345 2.6345 2.6600 2.6600 2.7278 2.7278 2.8142 2.8142 6.8220 6.8220 6.8964 6.8964 6.9512 6.9512 8.5737 8.5737 8.9326 8.9326 11.7729 11.7729 12.2461 12.2461 12.2886 12.2886 12.5453 12.5453 13.2260 13.2260 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 0.9982 0.9982 0.6972 0.6972 0.0393 0.0393 0.0000 0.0000 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 0.4619-0.4082 ( 13708 PWs) bands (ev): -72.4752 -72.4752 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5069 -17.5069 -17.3615 -17.3615 -17.3281 -17.3281 -17.0422 -17.0422 -16.6828 -16.6828 -16.6260 -16.6260 -16.6191 -16.6191 -16.6018 -16.6018 -16.5962 -16.5962 -12.9061 -12.9061 -12.9029 -12.9029 -1.9355 -1.9355 -1.8665 -1.8665 -0.8876 -0.8876 -0.7122 -0.7122 -0.4910 -0.4910 -0.3969 -0.3969 0.1206 0.1206 0.3771 0.3771 0.4688 0.4688 0.8719 0.8719 0.8844 0.8844 1.1633 1.1633 1.2048 1.2048 1.2699 1.2699 1.4325 1.4325 2.1963 2.1963 2.2381 2.2381 2.2646 2.2646 2.3064 2.3064 2.4859 2.4859 2.5991 2.5991 2.7022 2.7022 2.7559 2.7559 2.8196 2.8196 6.8524 6.8524 6.8728 6.8728 6.9317 6.9317 8.7551 8.7551 8.8697 8.8697 11.5455 11.5455 12.3419 12.3419 12.6770 12.6770 12.7640 12.7641 13.1616 13.1617 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 0.9831 0.9831 0.9288 0.9288 0.1468 0.1468 0.0000 0.0000 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 = 0.2000 0.3464-0.2449 ( 13718 PWs) bands (ev): -72.4756 -72.4756 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5042 -17.5042 -17.3557 -17.3557 -17.3277 -17.3277 -17.0740 -17.0740 -16.6666 -16.6666 -16.6302 -16.6302 -16.6170 -16.6170 -16.6003 -16.6003 -16.5899 -16.5899 -12.9039 -12.9039 -12.8936 -12.8936 -2.0603 -2.0603 -1.8169 -1.8169 -1.0386 -1.0386 -0.7173 -0.7173 -0.6472 -0.6472 -0.4611 -0.4611 0.0605 0.0605 0.4339 0.4339 0.4938 0.4938 0.9632 0.9632 1.0917 1.0917 1.1757 1.1757 1.2456 1.2456 1.3875 1.3875 1.5106 1.5106 2.1549 2.1549 2.1712 2.1712 2.2875 2.2875 2.3782 2.3782 2.5288 2.5288 2.6421 2.6421 2.7216 2.7216 2.7883 2.7883 2.8012 2.8012 6.8391 6.8391 6.8820 6.8820 6.9351 6.9351 8.7275 8.7275 8.9161 8.9161 11.2848 11.2848 12.0072 12.0072 12.0653 12.0653 12.7829 12.7829 12.9225 12.9226 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 0.9936 0.9936 0.8691 0.8691 0.1180 0.1180 0.0000 0.0000 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 = 0.2000 0.3464-0.0000 ( 13715 PWs) bands (ev): -72.4755 -72.4755 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5054 -17.5054 -17.3590 -17.3590 -17.3276 -17.3276 -17.0791 -17.0791 -16.6552 -16.6552 -16.6266 -16.6266 -16.6254 -16.6254 -16.5992 -16.5992 -16.5895 -16.5895 -12.9003 -12.9003 -12.8857 -12.8857 -2.1236 -2.1236 -1.8239 -1.8239 -1.1157 -1.1157 -0.8882 -0.8882 -0.6514 -0.6514 -0.5086 -0.5086 0.0165 0.0165 0.4619 0.4619 0.4878 0.4878 1.0057 1.0057 1.1488 1.1488 1.2747 1.2747 1.3413 1.3413 1.4347 1.4347 1.6027 1.6027 2.1623 2.1623 2.2591 2.2591 2.3147 2.3147 2.4424 2.4424 2.5203 2.5203 2.5902 2.5902 2.7409 2.7409 2.7696 2.7696 2.8491 2.8491 6.8566 6.8566 6.8703 6.8703 6.9260 6.9260 8.8561 8.8561 8.8601 8.8601 11.0580 11.0580 11.8558 11.8558 12.3047 12.3047 12.3504 12.3504 12.5718 12.5718 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 0.9772 0.9772 0.9399 0.9399 0.2067 0.2067 0.0000 0.0000 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 = 0.2000 0.3464-0.7348 ( 13717 PWs) bands (ev): -72.4755 -72.4755 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5023 -17.5023 -17.3496 -17.3496 -17.3287 -17.3287 -17.0669 -17.0669 -16.6774 -16.6774 -16.6276 -16.6276 -16.6128 -16.6128 -16.6026 -16.6026 -16.5958 -16.5958 -12.9095 -12.9095 -12.9066 -12.9066 -1.9297 -1.9297 -1.8226 -1.8226 -0.8452 -0.8452 -0.6485 -0.6485 -0.4654 -0.4654 -0.3368 -0.3368 0.1395 0.1395 0.3425 0.3425 0.4907 0.4907 0.9232 0.9232 0.9985 0.9985 1.0468 1.0468 1.0850 1.0850 1.1666 1.1666 1.3346 1.3346 2.1562 2.1562 2.2157 2.2157 2.2486 2.2486 2.3695 2.3695 2.4878 2.4878 2.5577 2.5577 2.6670 2.6670 2.7767 2.7767 2.7882 2.7882 6.8395 6.8395 6.8758 6.8758 6.9411 6.9411 8.6446 8.6446 8.8977 8.8977 11.7189 11.7189 12.1690 12.1690 12.5885 12.5885 12.6293 12.6293 13.0968 13.0969 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 0.9934 0.9934 0.9128 0.9128 0.0794 0.0794 0.0000 0.0000 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 = 0.2000-0.5774 0.0816 ( 13708 PWs) bands (ev): -72.4752 -72.4752 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5069 -17.5069 -17.3615 -17.3615 -17.3281 -17.3281 -17.0422 -17.0422 -16.6828 -16.6828 -16.6260 -16.6260 -16.6191 -16.6191 -16.6018 -16.6018 -16.5962 -16.5962 -12.9061 -12.9061 -12.9029 -12.9029 -1.9355 -1.9355 -1.8665 -1.8665 -0.8876 -0.8876 -0.7122 -0.7122 -0.4910 -0.4910 -0.3969 -0.3969 0.1206 0.1206 0.3771 0.3771 0.4688 0.4688 0.8719 0.8719 0.8844 0.8844 1.1633 1.1633 1.2048 1.2048 1.2699 1.2699 1.4325 1.4325 2.1963 2.1963 2.2381 2.2381 2.2646 2.2646 2.3064 2.3064 2.4859 2.4859 2.5991 2.5991 2.7022 2.7022 2.7559 2.7559 2.8196 2.8196 6.8524 6.8524 6.8728 6.8728 6.9317 6.9317 8.7551 8.7551 8.8697 8.8697 11.5455 11.5455 12.3419 12.3419 12.6770 12.6770 12.7640 12.7640 13.1616 13.1617 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 0.9831 0.9831 0.9288 0.9288 0.1468 0.1468 0.0000 0.0000 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 = 0.2000-0.5774 0.5715 ( 13717 PWs) bands (ev): -72.4755 -72.4755 -45.4209 -45.4209 -42.2618 -42.2618 -41.0608 -41.0608 -41.0607 -41.0607 -17.5023 -17.5023 -17.3496 -17.3496 -17.3287 -17.3287 -17.0669 -17.0669 -16.6774 -16.6774 -16.6276 -16.6276 -16.6128 -16.6128 -16.6026 -16.6026 -16.5958 -16.5958 -12.9095 -12.9095 -12.9066 -12.9066 -1.9297 -1.9297 -1.8226 -1.8226 -0.8452 -0.8452 -0.6485 -0.6485 -0.4654 -0.4654 -0.3368 -0.3368 0.1395 0.1395 0.3425 0.3425 0.4907 0.4907 0.9232 0.9232 0.9985 0.9985 1.0468 1.0468 1.0850 1.0850 1.1666 1.1666 1.3346 1.3346 2.1562 2.1562 2.2157 2.2157 2.2486 2.2486 2.3695 2.3695 2.4878 2.4878 2.5577 2.5577 2.6670 2.6670 2.7767 2.7767 2.7882 2.7882 6.8395 6.8395 6.8758 6.8758 6.9411 6.9411 8.6446 8.6446 8.8977 8.8977 11.7189 11.7189 12.1690 12.1690 12.5885 12.5885 12.6293 12.6293 13.0968 13.0968 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 0.9934 0.9934 0.9128 0.9128 0.0794 0.0794 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 13680 PWs) bands (ev): -72.4742 -72.4742 -45.4209 -45.4209 -42.2618 -42.2618 -41.0607 -41.0607 -41.0607 -41.0607 -17.4996 -17.4996 -17.3408 -17.3408 -17.3290 -17.3290 -17.0827 -17.0827 -16.6753 -16.6753 -16.6294 -16.6294 -16.6080 -16.6080 -16.6055 -16.6055 -16.5925 -16.5925 -12.9111 -12.9111 -12.9094 -12.9094 -1.9221 -1.9221 -1.8042 -1.8042 -0.8288 -0.8288 -0.6310 -0.6310 -0.4253 -0.4253 -0.2359 -0.2359 0.1504 0.1504 0.3531 0.3531 0.4935 0.4935 0.8054 0.8054 0.9890 0.9890 1.0626 1.0626 1.0780 1.0780 1.1196 1.1196 1.2726 1.2726 2.1404 2.1404 2.1667 2.1667 2.2515 2.2515 2.2786 2.2786 2.5264 2.5264 2.6345 2.6345 2.6600 2.6600 2.7278 2.7278 2.8142 2.8142 6.8220 6.8220 6.8964 6.8964 6.9512 6.9512 8.5737 8.5737 8.9326 8.9326 11.7729 11.7729 12.2461 12.2461 12.2886 12.2886 12.5453 12.5453 13.2260 13.2260 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 0.9982 0.9982 0.6972 0.6972 0.0393 0.0393 0.0000 0.0000 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 6.9077 ev ! total energy = -674.19394792 Ry Harris-Foulkes estimate = -674.19394793 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -464.97416775 Ry hartree contribution = 273.78813657 Ry xc contribution = -108.06221721 Ry ewald contribution = -374.94415013 Ry smearing contrib. (-TS) = -0.00154940 Ry convergence has been achieved in 11 iterations Writing output data file Cs2NaMnF6.save init_run : 3.26s CPU 3.69s WALL ( 1 calls) electrons : 117.55s CPU 119.01s WALL ( 1 calls) Called by init_run: wfcinit : 2.72s CPU 2.93s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 101.30s CPU 102.43s WALL ( 11 calls) sum_band : 13.78s CPU 13.92s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 2.42s CPU 2.43s WALL ( 12 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.54s CPU 0.53s WALL ( 437 calls) cegterg : 92.50s CPU 93.16s WALL ( 209 calls) Called by sum_band: sum_band:bec : 0.24s CPU 0.24s WALL ( 209 calls) addusdens : 0.16s CPU 0.16s WALL ( 11 calls) Called by *egterg: h_psi : 64.15s CPU 64.64s WALL ( 958 calls) s_psi : 4.47s CPU 4.45s WALL ( 958 calls) g_psi : 0.17s CPU 0.15s WALL ( 730 calls) cdiaghg : 13.74s CPU 13.94s WALL ( 939 calls) cegterg:over : 4.33s CPU 4.35s WALL ( 730 calls) cegterg:upda : 3.86s CPU 3.86s WALL ( 730 calls) cegterg:last : 1.40s CPU 1.42s WALL ( 209 calls) cdiaghg:chol : 0.78s CPU 0.83s WALL ( 939 calls) cdiaghg:inve : 0.58s CPU 0.62s WALL ( 939 calls) cdiaghg:para : 1.06s CPU 1.07s WALL ( 1878 calls) Called by h_psi: h_psi:vloc : 53.35s CPU 53.87s WALL ( 958 calls) h_psi:vnl : 10.59s CPU 10.54s WALL ( 958 calls) add_vuspsi : 5.82s CPU 5.76s WALL ( 958 calls) General routines calbec : 6.55s CPU 6.59s WALL ( 1167 calls) fft : 0.18s CPU 0.16s WALL ( 356 calls) ffts : 0.05s CPU 0.04s WALL ( 92 calls) fftw : 60.19s CPU 60.75s WALL ( 255372 calls) interpolate : 0.09s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 19.37s CPU 19.59s WALL ( 255820 calls) PWSCF : 2m 5.48s CPU 2m 8.90s WALL This run was terminated on: 17:39: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=