Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:43 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 32 9 2246 966 141 Max 57 33 10 2255 987 147 Sum 4093 2347 649 162035 70539 10319 bravais-lattice index = 14 lattice parameter (alat) = 13.4824 a.u. unit-cell volume = 1622.2204 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 4 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 47.0000 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)= 13.482439 celldm(2)= 1.000000 celldm(3)= 0.764318 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.764318 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.308357 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 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 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Fe 8.00 55.84500 Fe( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 6 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inversion cryst. s( 4) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group S_6 (-3) there are 12 classes and 6 irreducible representations the character table: E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_5+ 1.00 -1.00 0.50 -0.50 0.50 -0.50 1.00 -1.00 0.50 -0.50 0.50 -0.50 G_6+ 1.00 -1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 -1.00 1.00 -1.00 1.00 G_4- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_5- 1.00 -1.00 0.50 -0.50 0.50 -0.50 -1.00 1.00 -0.50 0.50 -0.50 0.50 G_6- 1.00 -1.00 -1.00 1.00 -1.00 1.00 -1.00 1.00 1.00 -1.00 1.00 -1.00 imaginary part E -E C3 -C3 C3^2 -C3^2 i -i S6^5 -S6^5 S6 -S6 G_4+ 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_5+ 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_6+ 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_4- 0.00 0.00 0.87 -0.87 -0.87 0.87 0.00 0.00 -0.87 0.87 0.87 -0.87 G_5- 0.00 0.00 -0.87 0.87 0.87 -0.87 0.00 0.00 0.87 -0.87 -0.87 0.87 G_6- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C3 2 120 deg rotation - cryst. axis [0,0,1] -C3 -2 120 deg rotation - cryst. axis [0,0,1] E C3^2 3 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -3 120 deg rotation - cryst. axis [0,0,-1] E i 4 inversion -i -4 inversion E S6^5 5 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -5 inv. 120 deg rotation - cryst. axis [0,0,1] E S6 6 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -6 inv. 120 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2616713), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5233427), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2616713), wk = 0.0750000 k( 6) = ( 0.0000000 0.2886751 0.5233427), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2616713), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5233427), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2616713), wk = 0.0750000 k( 12) = ( 0.2500000 0.4330127 0.5233427), wk = 0.0750000 k( 13) = ( 0.0000000 -0.2886751 0.2616713), wk = 0.0750000 k( 14) = ( 0.0000000 -0.2886751 0.5233427), wk = 0.0750000 k( 15) = ( -0.2500000 -0.4330127 0.2616713), wk = 0.0750000 k( 16) = ( -0.2500000 -0.4330127 0.5233427), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0750000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0750000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0750000 k( 13) = ( 0.0000000 -0.2500000 0.2000000), wk = 0.0750000 k( 14) = ( 0.0000000 -0.2500000 0.4000000), wk = 0.0750000 k( 15) = ( -0.2500000 -0.2500000 0.2000000), wk = 0.0750000 k( 16) = ( -0.2500000 -0.2500000 0.4000000), wk = 0.0750000 Dense grid: 162035 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 70539 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 258, 108) NL pseudopotentials 0.53 Mb ( 129, 270) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2248) G-vector shells 0.01 Mb ( 1078) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.70 Mb ( 258, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.89 Mb ( 270, 2, 108) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 89.99711, renormalised to 90.00000 Starting wfc are 150 randomized atomic wfcs total cpu time spent up to now is 14.0 secs per-process dynamical memory: 76.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 20.9 secs total energy = -526.88467097 Ry Harris-Foulkes estimate = -529.51946598 Ry estimated scf accuracy < 3.57468299 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 3.8 total cpu time spent up to now is 29.0 secs total energy = -525.41717408 Ry Harris-Foulkes estimate = -529.99066174 Ry estimated scf accuracy < 12.27351815 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 4.1 total cpu time spent up to now is 36.3 secs total energy = -526.14482331 Ry Harris-Foulkes estimate = -529.97059837 Ry estimated scf accuracy < 22.20740985 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-03, avg # of iterations = 4.0 total cpu time spent up to now is 43.7 secs total energy = -528.25050652 Ry Harris-Foulkes estimate = -528.32428082 Ry estimated scf accuracy < 0.41040441 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-04, avg # of iterations = 1.2 total cpu time spent up to now is 48.5 secs total energy = -528.24947343 Ry Harris-Foulkes estimate = -528.26898225 Ry estimated scf accuracy < 0.12661888 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 3.7 total cpu time spent up to now is 54.4 secs total energy = -528.23734881 Ry Harris-Foulkes estimate = -528.25450474 Ry estimated scf accuracy < 0.07304137 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-05, avg # of iterations = 5.4 total cpu time spent up to now is 61.3 secs total energy = -528.24375446 Ry Harris-Foulkes estimate = -528.24413324 Ry estimated scf accuracy < 0.00086726 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-07, avg # of iterations = 6.7 total cpu time spent up to now is 72.5 secs total energy = -528.24405527 Ry Harris-Foulkes estimate = -528.24418097 Ry estimated scf accuracy < 0.00075703 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.41E-07, avg # of iterations = 2.4 total cpu time spent up to now is 77.9 secs total energy = -528.24411047 Ry Harris-Foulkes estimate = -528.24411527 Ry estimated scf accuracy < 0.00000925 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.8 total cpu time spent up to now is 85.0 secs total energy = -528.24411218 Ry Harris-Foulkes estimate = -528.24411332 Ry estimated scf accuracy < 0.00000417 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-09, avg # of iterations = 2.2 total cpu time spent up to now is 90.4 secs total energy = -528.24411274 Ry Harris-Foulkes estimate = -528.24411279 Ry estimated scf accuracy < 0.00000024 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-10, avg # of iterations = 2.7 total cpu time spent up to now is 96.3 secs total energy = -528.24411277 Ry Harris-Foulkes estimate = -528.24411278 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-11, avg # of iterations = 3.0 total cpu time spent up to now is 102.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8837 PWs) bands (ev): -14.0541 -14.0541 -14.0142 -14.0142 -13.9849 -13.9849 -13.8980 -13.8980 -13.8671 -13.8671 -13.7605 -13.7605 -13.5923 -13.5923 -13.5279 -13.5279 -13.5122 -13.5122 -13.5094 -13.5094 -11.1758 -11.1758 -11.1463 -11.1463 -11.1325 -11.1325 -11.1243 -11.1243 -11.1232 -11.1232 -11.1096 -11.1096 -5.2064 -5.2064 -4.3938 -4.3938 -3.4049 -3.4049 -2.3254 -2.3254 -2.2116 -2.2116 -1.9047 -1.9047 -1.8642 -1.8642 -1.2136 -1.2136 -0.7487 -0.7487 -0.7356 -0.7356 -0.7171 -0.7171 -0.4299 -0.4299 -0.3371 -0.3371 0.0998 0.0998 0.1378 0.1378 0.2460 0.2460 0.2643 0.2643 0.3108 0.3108 0.3188 0.3188 0.8006 0.8006 0.8012 0.8012 1.1737 1.1737 1.3871 1.3871 1.4065 1.4065 1.5415 1.5415 1.7008 1.7008 3.7387 3.7387 3.7665 3.7665 3.8410 3.8410 6.6158 6.6158 7.1659 7.1659 7.9431 7.9431 7.9759 7.9759 7.9890 7.9890 8.0542 8.0542 8.7094 8.7094 8.8043 8.8043 8.8473 8.8473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2617 ( 8855 PWs) bands (ev): -14.0298 -14.0298 -14.0087 -14.0087 -13.9805 -13.9805 -13.9062 -13.9062 -13.8732 -13.8732 -13.7798 -13.7798 -13.5976 -13.5976 -13.5335 -13.5335 -13.5069 -13.5069 -13.5036 -13.5036 -11.1758 -11.1758 -11.1457 -11.1457 -11.1310 -11.1310 -11.1240 -11.1240 -11.1228 -11.1228 -11.1089 -11.1089 -5.1511 -5.1511 -4.4830 -4.4830 -3.3557 -3.3557 -2.4977 -2.4977 -2.3899 -2.3899 -1.7660 -1.7660 -1.7243 -1.7243 -1.2243 -1.2243 -0.8265 -0.8265 -0.7804 -0.7804 -0.7206 -0.7206 -0.3163 -0.3163 -0.2602 -0.2602 -0.0055 -0.0055 0.0735 0.0735 0.1035 0.1035 0.3738 0.3738 0.5039 0.5039 0.5083 0.5083 0.8260 0.8260 0.8377 0.8377 1.1330 1.1330 1.2416 1.2416 1.2709 1.2709 1.5151 1.5151 1.8041 1.8041 3.7093 3.7093 3.7285 3.7285 3.8743 3.8743 6.6681 6.6681 7.2118 7.2118 7.8932 7.8932 7.9370 7.9370 8.1027 8.1027 8.1657 8.1657 8.7021 8.7021 8.8460 8.8460 8.9401 8.9401 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5233 ( 8800 PWs) bands (ev): -13.9985 -13.9985 -13.9865 -13.9865 -13.9601 -13.9601 -13.9187 -13.9187 -13.8845 -13.8845 -13.8308 -13.8308 -13.6048 -13.6048 -13.5350 -13.5350 -13.5039 -13.5039 -13.4956 -13.4956 -11.1759 -11.1759 -11.1446 -11.1446 -11.1288 -11.1288 -11.1239 -11.1239 -11.1215 -11.1215 -11.1077 -11.1077 -5.0077 -5.0077 -4.6820 -4.6820 -3.2578 -3.2578 -2.6696 -2.6696 -2.5612 -2.5612 -1.6832 -1.6832 -1.6409 -1.6409 -1.3399 -1.3399 -0.8949 -0.8949 -0.8555 -0.8555 -0.6437 -0.6437 -0.1376 -0.1376 -0.0959 -0.0959 -0.0428 -0.0428 0.1534 0.1534 0.1844 0.1844 0.2862 0.2862 0.6368 0.6368 0.6605 0.6605 0.9055 0.9055 0.9223 0.9223 0.9739 0.9739 1.0094 1.0094 1.0331 1.0331 1.5254 1.5254 1.9126 1.9126 3.6498 3.6498 3.6546 3.6546 3.9380 3.9380 6.7754 6.7754 7.2943 7.2943 7.8924 7.8924 8.0247 8.0247 8.2058 8.2058 8.2129 8.2129 8.5202 8.5202 8.7059 8.7059 9.0952 9.0952 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8839 PWs) bands (ev): -14.0423 -14.0423 -13.9971 -13.9971 -13.9684 -13.9684 -13.9049 -13.9049 -13.8801 -13.8801 -13.7749 -13.7749 -13.6156 -13.6156 -13.5685 -13.5685 -13.4915 -13.4915 -13.4797 -13.4797 -11.1727 -11.1727 -11.1504 -11.1504 -11.1368 -11.1368 -11.1266 -11.1266 -11.1174 -11.1174 -11.1096 -11.1096 -5.0803 -5.0803 -4.5091 -4.5091 -3.6218 -3.6218 -2.2961 -2.2961 -2.0977 -2.0977 -1.8535 -1.8535 -1.6877 -1.6877 -1.2664 -1.2664 -0.8129 -0.8129 -0.7076 -0.7076 -0.6332 -0.6332 -0.4127 -0.4127 -0.3106 -0.3106 0.1202 0.1202 0.1553 0.1553 0.1820 0.1820 0.2630 0.2630 0.3319 0.3319 0.4719 0.4719 0.5418 0.5418 0.7300 0.7300 1.2601 1.2601 1.3117 1.3117 1.3726 1.3726 1.5512 1.5512 1.6751 1.6751 3.7310 3.7310 3.7915 3.7915 3.8713 3.8713 6.5731 6.5731 6.9587 6.9587 7.7236 7.7236 7.8623 7.8623 8.1228 8.1228 8.2432 8.2432 8.5509 8.5509 8.7746 8.7746 8.8781 8.8781 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2617 ( 8825 PWs) bands (ev): -14.0290 -14.0290 -13.9919 -13.9919 -13.9594 -13.9594 -13.9118 -13.9118 -13.8857 -13.8857 -13.7833 -13.7833 -13.6188 -13.6188 -13.5631 -13.5631 -13.5021 -13.5021 -13.4763 -13.4763 -11.1729 -11.1729 -11.1498 -11.1498 -11.1362 -11.1362 -11.1259 -11.1259 -11.1168 -11.1168 -11.1089 -11.1089 -5.0394 -5.0394 -4.5784 -4.5784 -3.6257 -3.6257 -2.4095 -2.4095 -2.1243 -2.1243 -1.7643 -1.7643 -1.6218 -1.6218 -1.2024 -1.2024 -0.9112 -0.9112 -0.7836 -0.7836 -0.7118 -0.7118 -0.3541 -0.3541 -0.1283 -0.1283 -0.0216 -0.0216 0.0960 0.0960 0.1577 0.1577 0.3366 0.3366 0.4152 0.4152 0.5324 0.5324 0.5624 0.5624 0.7893 0.7893 1.0449 1.0449 1.2188 1.2188 1.4946 1.4946 1.5821 1.5821 1.7128 1.7128 3.7007 3.7007 3.7833 3.7833 3.9029 3.9029 6.6116 6.6116 7.0133 7.0133 7.7312 7.7312 7.8948 7.8948 8.1274 8.1274 8.2061 8.2061 8.5751 8.5751 8.8237 8.8237 8.9388 8.9388 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5233 ( 8828 PWs) bands (ev): -14.0065 -14.0065 -13.9878 -13.9878 -13.9332 -13.9332 -13.9186 -13.9186 -13.8963 -13.8963 -13.8101 -13.8101 -13.6198 -13.6198 -13.5621 -13.5621 -13.5040 -13.5040 -13.4808 -13.4808 -11.1732 -11.1732 -11.1493 -11.1493 -11.1346 -11.1346 -11.1252 -11.1252 -11.1156 -11.1156 -11.1079 -11.1079 -4.9438 -4.9438 -4.7040 -4.7040 -3.6826 -3.6826 -2.4879 -2.4879 -2.0046 -2.0046 -1.7230 -1.7230 -1.6576 -1.6576 -1.2723 -1.2723 -0.9110 -0.9110 -0.8627 -0.8627 -0.7261 -0.7261 -0.2481 -0.2481 -0.2235 -0.2235 0.0401 0.0401 0.1037 0.1037 0.2253 0.2253 0.2666 0.2666 0.3451 0.3451 0.6505 0.6505 0.7370 0.7370 0.8778 0.8778 0.9493 0.9493 1.0797 1.0797 1.3725 1.3725 1.6939 1.6939 1.7672 1.7672 3.6456 3.6456 3.7555 3.7555 3.9532 3.9532 6.6931 6.6931 7.0979 7.0979 7.7874 7.7874 7.9633 7.9633 8.0495 8.0495 8.2552 8.2552 8.5886 8.5886 8.8089 8.8089 9.1346 9.1346 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8824 PWs) bands (ev): -14.0368 -14.0368 -13.9706 -13.9706 -13.9344 -13.9344 -13.9305 -13.9305 -13.8609 -13.8609 -13.8313 -13.8313 -13.6303 -13.6303 -13.5829 -13.5829 -13.4795 -13.4795 -13.4681 -13.4681 -11.1674 -11.1674 -11.1562 -11.1562 -11.1402 -11.1402 -11.1278 -11.1278 -11.1135 -11.1135 -11.1100 -11.1100 -4.8294 -4.8294 -4.7250 -4.7250 -3.8376 -3.8376 -2.3004 -2.3004 -1.8921 -1.8921 -1.8200 -1.8200 -1.5205 -1.5205 -1.3493 -1.3493 -0.9164 -0.9164 -0.6707 -0.6707 -0.6078 -0.6078 -0.2574 -0.2574 -0.2348 -0.2348 0.0226 0.0226 0.0550 0.0550 0.2084 0.2084 0.2843 0.2843 0.3495 0.3495 0.3567 0.3567 0.5974 0.5974 0.8251 0.8251 1.1450 1.1450 1.2038 1.2038 1.2964 1.2964 1.5835 1.5835 1.6904 1.6904 3.7108 3.7108 3.7965 3.7965 3.9255 3.9255 6.6104 6.6104 6.7269 6.7269 7.5964 7.5964 7.9908 7.9908 8.0642 8.0642 8.2359 8.2359 8.5134 8.5134 8.5169 8.5169 8.9883 8.9883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2617 ( 8812 PWs) bands (ev): -14.0309 -14.0309 -13.9703 -13.9703 -13.9414 -13.9414 -13.9176 -13.9176 -13.8629 -13.8629 -13.8291 -13.8291 -13.6288 -13.6288 -13.5820 -13.5820 -13.4923 -13.4923 -13.4680 -13.4680 -11.1677 -11.1677 -11.1561 -11.1561 -11.1397 -11.1397 -11.1272 -11.1272 -11.1130 -11.1130 -11.1093 -11.1093 -4.8425 -4.8425 -4.7247 -4.7247 -3.8825 -3.8825 -2.2529 -2.2529 -1.9912 -1.9912 -1.7132 -1.7132 -1.4666 -1.4666 -1.3172 -1.3172 -0.9345 -0.9345 -0.7641 -0.7641 -0.6023 -0.6023 -0.3598 -0.3598 -0.2806 -0.2806 0.0223 0.0223 0.1169 0.1169 0.1665 0.1665 0.2578 0.2578 0.3306 0.3306 0.4999 0.4999 0.6012 0.6012 0.8446 0.8446 0.9362 0.9362 1.1620 1.1620 1.5328 1.5328 1.5954 1.5954 1.7102 1.7102 3.7377 3.7377 3.7928 3.7928 3.9159 3.9159 6.6250 6.6250 6.8033 6.8033 7.6290 7.6290 7.8968 7.8968 8.0528 8.0528 8.2840 8.2840 8.4429 8.4429 8.6695 8.6695 9.0117 9.0117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5233 ( 8832 PWs) bands (ev): -14.0148 -14.0148 -13.9880 -13.9880 -13.9296 -13.9296 -13.9085 -13.9085 -13.8555 -13.8555 -13.8353 -13.8353 -13.6256 -13.6256 -13.5826 -13.5826 -13.5048 -13.5048 -13.4752 -13.4752 -11.1681 -11.1681 -11.1561 -11.1561 -11.1388 -11.1388 -11.1260 -11.1260 -11.1121 -11.1121 -11.1082 -11.1082 -4.8631 -4.8631 -4.7226 -4.7226 -3.9546 -3.9546 -2.1338 -2.1338 -2.0816 -2.0816 -1.7416 -1.7416 -1.2889 -1.2889 -1.1634 -1.1634 -0.9530 -0.9530 -0.8997 -0.8997 -0.7138 -0.7138 -0.3791 -0.3791 -0.3288 -0.3288 -0.1939 -0.1939 0.0137 0.0137 0.1481 0.1481 0.2899 0.2899 0.4010 0.4010 0.5561 0.5561 0.7317 0.7317 0.8727 0.8727 0.9313 0.9313 1.1442 1.1442 1.4275 1.4275 1.6127 1.6127 1.9366 1.9366 3.6552 3.6552 3.8332 3.8332 3.9628 3.9628 6.6745 6.6745 6.8830 6.8830 7.7073 7.7073 7.8013 7.8013 7.9846 7.9846 8.3862 8.3862 8.4369 8.4369 8.8587 8.8587 9.0467 9.0467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 8823 PWs) bands (ev): -14.0387 -14.0387 -13.9695 -13.9695 -13.9418 -13.9418 -13.9125 -13.9125 -13.8801 -13.8801 -13.8186 -13.8186 -13.6484 -13.6484 -13.5570 -13.5570 -13.5019 -13.5019 -13.4569 -13.4569 -11.1684 -11.1684 -11.1538 -11.1538 -11.1417 -11.1417 -11.1278 -11.1278 -11.1143 -11.1143 -11.1092 -11.1092 -4.8772 -4.8772 -4.6518 -4.6518 -3.8857 -3.8857 -2.1351 -2.1351 -2.0211 -2.0211 -1.8465 -1.8465 -1.5092 -1.5092 -1.3401 -1.3401 -0.9495 -0.9495 -0.6425 -0.6425 -0.5692 -0.5692 -0.4705 -0.4705 -0.1161 -0.1161 0.0742 0.0742 0.1319 0.1319 0.1746 0.1746 0.2311 0.2311 0.3119 0.3119 0.4552 0.4552 0.6349 0.6349 0.7178 0.7178 1.1895 1.1895 1.2284 1.2284 1.3265 1.3265 1.5285 1.5285 1.6517 1.6517 3.7467 3.7467 3.8223 3.8223 3.8776 3.8776 6.6066 6.6066 6.7700 6.7700 7.6137 7.6137 7.8845 7.8845 8.0738 8.0738 8.2199 8.2199 8.3860 8.3860 8.6579 8.6579 9.0313 9.0313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2617 ( 8820 PWs) bands (ev): -14.0459 -14.0459 -13.9678 -13.9678 -13.9442 -13.9442 -13.9047 -13.9047 -13.8692 -13.8692 -13.8142 -13.8142 -13.6360 -13.6360 -13.5668 -13.5668 -13.5059 -13.5059 -13.4680 -13.4680 -11.1682 -11.1682 -11.1540 -11.1540 -11.1410 -11.1410 -11.1286 -11.1286 -11.1134 -11.1134 -11.1087 -11.1087 -4.8823 -4.8823 -4.6931 -4.6931 -3.8710 -3.8710 -2.2347 -2.2347 -1.9968 -1.9968 -1.7430 -1.7430 -1.4755 -1.4755 -1.2692 -1.2692 -0.8738 -0.8738 -0.7858 -0.7858 -0.5705 -0.5705 -0.3977 -0.3977 -0.1208 -0.1208 -0.0503 -0.0503 0.0414 0.0414 0.1385 0.1385 0.2624 0.2624 0.4045 0.4045 0.4334 0.4334 0.5534 0.5534 0.6861 0.6861 1.0209 1.0209 1.0558 1.0558 1.5845 1.5845 1.6358 1.6358 1.7184 1.7184 3.7987 3.7987 3.8583 3.8583 3.9166 3.9166 6.6478 6.6478 6.8330 6.8330 7.7080 7.7080 7.8847 7.8847 8.0516 8.0516 8.1904 8.1904 8.3389 8.3389 8.5586 8.5586 9.0811 9.0811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5233 ( 8843 PWs) bands (ev): -14.0321 -14.0321 -13.9685 -13.9685 -13.9470 -13.9470 -13.8900 -13.8900 -13.8675 -13.8675 -13.8229 -13.8229 -13.6324 -13.6324 -13.5701 -13.5701 -13.5096 -13.5096 -13.4794 -13.4794 -11.1687 -11.1687 -11.1541 -11.1541 -11.1399 -11.1399 -11.1268 -11.1268 -11.1126 -11.1126 -11.1079 -11.1079 -4.8645 -4.8645 -4.7383 -4.7383 -3.9260 -3.9260 -2.2130 -2.2130 -1.9650 -1.9650 -1.8103 -1.8103 -1.3204 -1.3204 -1.0887 -1.0887 -1.0344 -1.0344 -0.8965 -0.8965 -0.5852 -0.5852 -0.3677 -0.3677 -0.2652 -0.2652 -0.1953 -0.1953 0.0758 0.0758 0.1374 0.1374 0.2179 0.2179 0.4107 0.4107 0.4374 0.4374 0.7077 0.7077 0.8062 0.8062 0.9371 0.9371 0.9498 0.9498 1.6162 1.6162 1.7349 1.7349 1.8424 1.8424 3.7482 3.7482 3.8236 3.8236 3.9566 3.9566 6.6821 6.6821 6.9004 6.9004 7.6985 7.6985 7.8734 7.8734 7.9880 7.9880 8.2876 8.2876 8.4779 8.4779 8.6740 8.6740 9.1928 9.1928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.2617 ( 8825 PWs) bands (ev): -14.0279 -14.0279 -13.9925 -13.9925 -13.9630 -13.9630 -13.9142 -13.9142 -13.8760 -13.8760 -13.7885 -13.7885 -13.6167 -13.6167 -13.5664 -13.5664 -13.4965 -13.4965 -13.4799 -13.4799 -11.1729 -11.1729 -11.1502 -11.1502 -11.1355 -11.1355 -11.1265 -11.1265 -11.1166 -11.1166 -11.1090 -11.1090 -5.0469 -5.0469 -4.5520 -4.5520 -3.6812 -3.6812 -2.2916 -2.2916 -2.0903 -2.0903 -1.8751 -1.8751 -1.6192 -1.6192 -1.2138 -1.2138 -0.9128 -0.9128 -0.8094 -0.8094 -0.6335 -0.6335 -0.4969 -0.4969 -0.0501 -0.0501 0.0015 0.0015 0.0610 0.0610 0.1825 0.1825 0.2355 0.2355 0.4521 0.4521 0.5432 0.5432 0.6184 0.6184 0.7868 0.7868 1.1247 1.1247 1.2396 1.2396 1.4346 1.4346 1.5794 1.5794 1.6834 1.6834 3.7121 3.7121 3.7716 3.7716 3.8896 3.8896 6.6245 6.6245 7.0128 7.0128 7.7357 7.7357 7.9928 7.9928 8.0910 8.0910 8.1960 8.1960 8.5283 8.5283 8.7841 8.7841 8.9235 8.9235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2887 0.5233 ( 8828 PWs) bands (ev): -14.0073 -14.0073 -13.9819 -13.9819 -13.9496 -13.9496 -13.9158 -13.9158 -13.8830 -13.8830 -13.8151 -13.8151 -13.6198 -13.6198 -13.5634 -13.5634 -13.4986 -13.4986 -13.4846 -13.4846 -11.1732 -11.1732 -11.1495 -11.1495 -11.1342 -11.1342 -11.1257 -11.1257 -11.1154 -11.1154 -11.1079 -11.1079 -4.9559 -4.9559 -4.6804 -4.6804 -3.7161 -3.7161 -2.4333 -2.4333 -1.9658 -1.9658 -1.7844 -1.7844 -1.6748 -1.6748 -1.2498 -1.2498 -1.0067 -1.0067 -0.8088 -0.8088 -0.6616 -0.6616 -0.3479 -0.3479 -0.1357 -0.1357 0.0099 0.0099 0.0517 0.0517 0.1211 0.1211 0.2369 0.2369 0.5750 0.5750 0.6296 0.6296 0.8196 0.8196 0.8473 0.8473 0.9196 0.9196 1.0809 1.0809 1.3397 1.3397 1.6893 1.6893 1.7635 1.7635 3.6553 3.6553 3.7434 3.7434 3.9480 3.9480 6.6993 6.6993 7.1031 7.1031 7.8159 7.8159 7.9491 7.9491 8.0498 8.0498 8.2536 8.2536 8.5422 8.5422 8.8264 8.8264 9.0512 9.0512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.2617 ( 8820 PWs) bands (ev): -14.0147 -14.0147 -13.9716 -13.9716 -13.9467 -13.9467 -13.9088 -13.9088 -13.8852 -13.8852 -13.8262 -13.8262 -13.6515 -13.6515 -13.5546 -13.5546 -13.5055 -13.5055 -13.4591 -13.4591 -11.1690 -11.1690 -11.1535 -11.1535 -11.1410 -11.1410 -11.1256 -11.1256 -11.1140 -11.1140 -11.1086 -11.1086 -4.8632 -4.8632 -4.6647 -4.6647 -3.9465 -3.9465 -2.1418 -2.1418 -2.0208 -2.0208 -1.7560 -1.7560 -1.4852 -1.4852 -1.2750 -1.2750 -1.1191 -1.1191 -0.7248 -0.7248 -0.6709 -0.6709 -0.4082 -0.4082 -0.1911 -0.1911 0.0467 0.0467 0.1096 0.1096 0.2520 0.2520 0.3003 0.3003 0.3722 0.3722 0.5661 0.5661 0.6582 0.6582 0.7678 0.7678 1.0105 1.0105 1.1093 1.1093 1.5135 1.5135 1.6067 1.6067 1.6659 1.6659 3.6792 3.6792 3.7365 3.7365 3.9093 3.9093 6.6287 6.6287 6.7883 6.7883 7.5658 7.5658 7.9564 7.9564 8.0117 8.0117 8.2680 8.2680 8.5151 8.5151 8.7668 8.7668 9.0202 9.0202 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2500-0.4330 0.5233 ( 8843 PWs) bands (ev): -14.0104 -14.0104 -13.9731 -13.9731 -13.9440 -13.9440 -13.9043 -13.9043 -13.8711 -13.8711 -13.8296 -13.8296 -13.6433 -13.6433 -13.5624 -13.5624 -13.5093 -13.5093 -13.4729 -13.4729 -11.1692 -11.1692 -11.1538 -11.1538 -11.1400 -11.1400 -11.1250 -11.1250 -11.1129 -11.1129 -11.1078 -11.1078 -4.8515 -4.8515 -4.7225 -4.7225 -3.9707 -3.9707 -2.2057 -2.2057 -1.9496 -1.9496 -1.7405 -1.7405 -1.3882 -1.3882 -1.0988 -1.0988 -1.0643 -1.0643 -0.9472 -0.9472 -0.8317 -0.8317 -0.2691 -0.2691 -0.1795 -0.1795 -0.0972 -0.0972 0.0155 0.0155 0.1754 0.1754 0.2893 0.2893 0.4029 0.4029 0.5862 0.5862 0.6944 0.6944 0.7796 0.7796 0.9627 0.9627 0.9829 0.9829 1.6096 1.6096 1.6593 1.6593 1.8499 1.8499 3.6454 3.6454 3.7629 3.7629 3.9661 3.9661 6.6588 6.6588 6.8834 6.8834 7.6054 7.6054 7.9045 7.9045 7.9907 7.9907 8.3779 8.3779 8.5421 8.5421 8.7763 8.7763 9.0655 9.0655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.8510 ev ! total energy = -528.24411278 Ry Harris-Foulkes estimate = -528.24411278 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -211.36113092 Ry hartree contribution = 153.84394455 Ry xc contribution = -156.84459084 Ry ewald contribution = -313.88233558 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file FePb2xCNx6.save init_run : 3.02s CPU 3.14s WALL ( 1 calls) electrons : 87.38s CPU 88.48s WALL ( 1 calls) Called by init_run: wfcinit : 2.45s CPU 2.51s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 74.75s CPU 75.66s WALL ( 13 calls) sum_band : 11.28s CPU 11.41s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.08s WALL ( 14 calls) newd : 1.23s CPU 1.25s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.16s CPU 0.17s WALL ( 432 calls) cegterg : 73.26s CPU 74.02s WALL ( 208 calls) Called by sum_band: sum_band:bec : 1.03s CPU 1.06s WALL ( 208 calls) addusdens : 0.94s CPU 0.94s WALL ( 13 calls) Called by *egterg: h_psi : 46.34s CPU 47.02s WALL ( 943 calls) s_psi : 2.71s CPU 2.74s WALL ( 943 calls) g_psi : 0.07s CPU 0.05s WALL ( 719 calls) cdiaghg : 19.63s CPU 19.67s WALL ( 927 calls) cegterg:over : 2.69s CPU 2.64s WALL ( 719 calls) cegterg:upda : 1.63s CPU 1.73s WALL ( 719 calls) cegterg:last : 0.66s CPU 0.66s WALL ( 208 calls) cdiaghg:chol : 0.88s CPU 0.90s WALL ( 927 calls) cdiaghg:inve : 0.64s CPU 0.63s WALL ( 927 calls) cdiaghg:para : 1.40s CPU 1.29s WALL ( 1854 calls) Called by h_psi: h_psi:vloc : 39.93s CPU 40.57s WALL ( 943 calls) h_psi:vnl : 6.31s CPU 6.36s WALL ( 943 calls) add_vuspsi : 3.13s CPU 3.13s WALL ( 943 calls) General routines calbec : 4.38s CPU 4.45s WALL ( 1151 calls) fft : 0.22s CPU 0.22s WALL ( 418 calls) ffts : 0.03s CPU 0.03s WALL ( 108 calls) fftw : 45.61s CPU 46.38s WALL ( 278656 calls) interpolate : 0.09s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 29.23s CPU 29.80s WALL ( 279182 calls) PWSCF : 1m36.18s CPU 1m47.29s WALL This run was terminated on: 4:29:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=