Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:15:11 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 26 25 7 1308 1215 185 Max 27 26 8 1319 1230 196 Sum 955 925 253 47275 44053 6711 bravais-lattice index = 14 lattice parameter (alat) = 8.4962 a.u. unit-cell volume = 1042.8986 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 193.0000 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)= 8.496208 celldm(2)= 1.000000 celldm(3)= 1.963523 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 1.963523 ) 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 0.509289 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Ag 11.00 107.86820 Ag( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 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 = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 ) 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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1697629), wk = 0.0136054 k( 3) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1649572 0.1697629), wk = 0.0408163 k( 5) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.3299144 0.1697629), wk = 0.0408163 k( 7) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4948717 0.1697629), wk = 0.0408163 k( 9) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.2474358 0.1697629), wk = 0.0816327 k( 11) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.4123930 0.1697629), wk = 0.0816327 k( 13) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.5773503 0.1697629), wk = 0.0816327 k( 15) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.4948717 0.1697629), wk = 0.0816327 k( 17) = ( 0.0000000 0.1649572 -0.1697629), wk = 0.0408163 k( 18) = ( 0.0000000 0.3299144 -0.1697629), wk = 0.0408163 k( 19) = ( 0.0000000 0.4948717 -0.1697629), wk = 0.0408163 k( 20) = ( -0.1428571 0.4123930 -0.1697629), wk = 0.0816327 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0408163 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0408163 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0408163 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 9) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0408163 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0816327 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0816327 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 13) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0408163 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0816327 k( 15) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0408163 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0816327 k( 17) = ( 0.0000000 0.1428571 -0.3333333), wk = 0.0408163 k( 18) = ( 0.0000000 0.2857143 -0.3333333), wk = 0.0408163 k( 19) = ( 0.0000000 0.4285714 -0.3333333), wk = 0.0408163 k( 20) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0816327 Dense grid: 47275 G-vectors FFT dimensions: ( 40, 40, 75) Smooth grid: 44053 G-vectors FFT dimensions: ( 40, 40, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 320, 62) NL pseudopotentials 0.50 Mb ( 160, 206) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1310) G-vector shells 0.00 Mb ( 643) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 320, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 206, 2, 62) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 51.96481, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 3.1 total cpu time spent up to now is 11.8 secs total energy = -322.51538508 Ry Harris-Foulkes estimate = -322.64034386 Ry estimated scf accuracy < 0.18901380 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 4.0 total cpu time spent up to now is 16.0 secs total energy = -322.54987447 Ry Harris-Foulkes estimate = -322.65823268 Ry estimated scf accuracy < 0.21797797 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-04, avg # of iterations = 2.2 total cpu time spent up to now is 19.3 secs total energy = -322.59586791 Ry Harris-Foulkes estimate = -322.59827222 Ry estimated scf accuracy < 0.00497034 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-06, avg # of iterations = 5.5 total cpu time spent up to now is 24.0 secs total energy = -322.59785569 Ry Harris-Foulkes estimate = -322.59896851 Ry estimated scf accuracy < 0.00299066 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-06, avg # of iterations = 2.3 total cpu time spent up to now is 27.3 secs total energy = -322.59828967 Ry Harris-Foulkes estimate = -322.59830798 Ry estimated scf accuracy < 0.00004329 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.32E-08, avg # of iterations = 5.0 total cpu time spent up to now is 31.8 secs total energy = -322.59830642 Ry Harris-Foulkes estimate = -322.59831368 Ry estimated scf accuracy < 0.00002233 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.30E-08, avg # of iterations = 2.7 total cpu time spent up to now is 35.0 secs total energy = -322.59831069 Ry Harris-Foulkes estimate = -322.59831206 Ry estimated scf accuracy < 0.00000462 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.89E-09, avg # of iterations = 2.3 total cpu time spent up to now is 38.0 secs total energy = -322.59831113 Ry Harris-Foulkes estimate = -322.59831127 Ry estimated scf accuracy < 0.00000032 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 41.9 secs total energy = -322.59831125 Ry Harris-Foulkes estimate = -322.59831126 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-11, avg # of iterations = 2.1 total cpu time spent up to now is 44.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5467 PWs) bands (ev): -18.1601 -18.1601 -18.1384 -18.1384 -4.9186 -4.9186 -4.7444 -4.7444 -3.2219 -3.2219 -2.7398 -2.7398 -2.6993 -2.6993 -2.6478 -2.6478 -0.6809 -0.6809 0.2433 0.2433 3.7979 3.7979 3.9734 3.9734 4.1483 4.1483 4.3289 4.3289 4.3924 4.3924 4.5970 4.5970 4.8355 4.8355 4.9000 4.9000 5.0230 5.0230 5.2235 5.2235 6.2667 6.2667 8.5516 8.5516 9.0119 9.0119 9.0607 9.0607 9.7430 9.7430 9.7669 9.7669 10.1499 10.1499 10.6228 10.6228 10.8525 10.8525 11.6014 11.6014 11.6318 11.6318 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 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 0.1698 ( 5466 PWs) bands (ev): -18.1547 -18.1547 -18.1439 -18.1439 -4.8706 -4.8706 -4.7833 -4.7833 -3.1360 -3.1360 -2.9038 -2.9038 -2.6866 -2.6866 -2.6608 -2.6608 -0.4170 -0.4170 0.0360 0.0360 3.8414 3.8414 3.9291 3.9291 4.1927 4.1927 4.2825 4.2825 4.4329 4.4329 4.5320 4.5320 4.8800 4.8800 4.9427 4.9427 4.9736 4.9736 5.0774 5.0774 6.8004 6.8004 7.8326 7.8326 9.1565 9.1565 9.2031 9.2031 9.5066 9.5066 9.5423 9.5423 10.5002 10.5002 10.7755 10.7755 11.2228 11.2228 11.9074 11.9074 11.9560 11.9560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 5480 PWs) bands (ev): -18.1543 -18.1543 -18.1332 -18.1332 -4.9169 -4.9169 -4.7741 -4.7741 -3.2033 -3.2033 -2.8213 -2.8213 -2.7332 -2.7332 -2.7038 -2.7038 -0.4881 -0.4881 0.1544 0.1544 3.9011 3.9011 3.9747 3.9747 4.2418 4.2418 4.3299 4.3299 4.4458 4.4458 4.5646 4.5646 4.8541 4.8541 4.9175 4.9175 4.9773 4.9773 5.2129 5.2129 6.6779 6.6779 8.0924 8.0924 8.4011 8.4011 8.4200 8.4200 8.9232 8.9232 9.0974 9.0974 10.6509 10.6509 10.8935 10.8935 11.6817 11.6817 11.7634 11.7634 12.3240 12.3240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1698 ( 5486 PWs) bands (ev): -18.1491 -18.1491 -18.1385 -18.1385 -4.8771 -4.8771 -4.8056 -4.8056 -3.1248 -3.1248 -2.9264 -2.9264 -2.7469 -2.7469 -2.7200 -2.7200 -0.2999 -0.2999 0.0168 0.0168 3.9182 3.9182 3.9547 3.9547 4.2602 4.2602 4.3061 4.3061 4.4642 4.4642 4.5231 4.5231 4.8632 4.8632 4.9112 4.9112 5.0042 5.0042 5.1262 5.1262 7.0592 7.0592 7.7544 7.7544 8.3081 8.3081 8.5322 8.5322 8.9711 8.9711 9.0595 9.0595 10.8774 10.8774 11.2206 11.2206 11.4799 11.4799 11.7474 11.7474 12.2533 12.2533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 5488 PWs) bands (ev): -18.1412 -18.1412 -18.1216 -18.1216 -4.9220 -4.9220 -4.8440 -4.8440 -3.1567 -3.1567 -3.0131 -3.0131 -2.8131 -2.8131 -2.7409 -2.7409 -0.1631 -0.1631 0.0388 0.0388 4.0182 4.0182 4.1387 4.1387 4.3405 4.3405 4.4171 4.4171 4.5323 4.5323 4.6259 4.6259 4.8282 4.8282 4.9248 4.9248 5.0371 5.0371 5.2181 5.2181 6.6336 6.6336 7.2583 7.2583 7.5236 7.5236 8.1230 8.1230 8.2259 8.2259 8.6335 8.6335 10.4196 10.4196 10.8754 10.8754 11.5485 11.5485 12.7083 12.7083 12.9220 12.9221 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1698 ( 5502 PWs) bands (ev): -18.1363 -18.1363 -18.1265 -18.1265 -4.8990 -4.8990 -4.8600 -4.8600 -3.1056 -3.1056 -3.0250 -3.0250 -2.8263 -2.8263 -2.7988 -2.7988 -0.0969 -0.0969 0.0035 0.0035 4.0490 4.0490 4.1107 4.1107 4.3594 4.3594 4.3978 4.3978 4.5458 4.5458 4.5922 4.5922 4.8444 4.8444 4.8914 4.8914 5.0916 5.0916 5.1804 5.1804 6.7171 6.7171 6.9656 6.9656 7.9060 7.9060 8.2001 8.2001 8.2464 8.2464 8.5003 8.5003 10.5263 10.5263 10.6716 10.6716 11.6389 11.6389 12.1384 12.1384 12.8176 12.8178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 5510 PWs) bands (ev): -18.1306 -18.1306 -18.1122 -18.1122 -4.9352 -4.9352 -4.9024 -4.9024 -3.1533 -3.1533 -3.1064 -3.1064 -2.8691 -2.8691 -2.7445 -2.7445 -0.2171 -0.2171 0.2528 0.2528 4.1983 4.1983 4.2768 4.2768 4.4344 4.4344 4.4380 4.4380 4.6154 4.6154 4.8005 4.8005 4.8467 4.8467 4.9590 4.9590 5.0589 5.0589 5.2569 5.2569 5.6391 5.6391 6.5015 6.5015 7.4895 7.4895 7.9340 7.9340 8.3395 8.3395 8.5256 8.5256 10.0909 10.0909 10.1315 10.1315 12.3409 12.3409 13.0558 13.0558 13.2748 13.2748 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1698 ( 5508 PWs) bands (ev): -18.1260 -18.1260 -18.1168 -18.1168 -4.9238 -4.9238 -4.9075 -4.9075 -3.1289 -3.1289 -3.1020 -3.1020 -2.8673 -2.8673 -2.8015 -2.8015 -0.0973 -0.0973 0.1371 0.1371 4.2372 4.2372 4.2787 4.2787 4.4313 4.4313 4.4353 4.4353 4.6640 4.6640 4.7618 4.7618 4.8609 4.8609 4.9205 4.9205 5.1341 5.1341 5.2326 5.2326 5.7731 5.7731 6.1927 6.1927 7.6836 7.6836 8.0998 8.0998 8.1588 8.1588 8.4473 8.4473 10.1946 10.1946 10.2819 10.2819 12.0255 12.0255 12.1255 12.1255 13.7312 13.7313 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 5469 PWs) bands (ev): -18.1448 -18.1448 -18.1248 -18.1248 -4.9192 -4.9192 -4.8234 -4.8234 -3.1676 -3.1676 -2.9587 -2.9587 -2.7889 -2.7889 -2.7495 -2.7495 -0.2094 -0.2094 0.0318 0.0318 3.9720 3.9720 4.0806 4.0806 4.3505 4.3505 4.3793 4.3793 4.5177 4.5177 4.5813 4.5813 4.8751 4.8751 4.8840 4.8840 5.0149 5.0149 5.2156 5.2156 7.2451 7.2451 7.2761 7.2761 7.3183 7.3183 8.2586 8.2586 8.4000 8.4000 8.5016 8.5016 10.9289 10.9289 11.1593 11.1593 11.6358 11.6358 11.7197 11.7197 12.7033 12.7033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1698 ( 5484 PWs) bands (ev): -18.1398 -18.1398 -18.1298 -18.1298 -4.8916 -4.8916 -4.8437 -4.8437 -3.1060 -3.1060 -2.9862 -2.9862 -2.8070 -2.8070 -2.8014 -2.8014 -0.1298 -0.1298 -0.0100 -0.0100 3.9987 3.9987 4.0606 4.0606 4.3455 4.3455 4.3624 4.3624 4.5284 4.5284 4.5616 4.5616 4.8589 4.8589 4.8729 4.8729 5.0704 5.0704 5.1704 5.1704 7.1901 7.1901 7.2493 7.2493 7.5882 7.5882 8.0191 8.0191 8.5367 8.5367 8.6323 8.6323 10.7864 10.7864 11.2330 11.2330 11.4902 11.4902 11.8416 11.8416 12.0296 12.0296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 5500 PWs) bands (ev): -18.1329 -18.1329 -18.1143 -18.1143 -4.9304 -4.9304 -4.8852 -4.8852 -3.1273 -3.1273 -3.0863 -3.0863 -2.8792 -2.8792 -2.7722 -2.7722 -0.1117 -0.1117 0.1219 0.1219 4.0830 4.0830 4.2458 4.2458 4.3989 4.3989 4.4931 4.4931 4.6053 4.6053 4.7505 4.7505 4.8351 4.8351 4.9281 4.9281 5.0801 5.0801 5.2512 5.2512 6.1198 6.1198 6.5210 6.5210 7.7612 7.7612 7.8464 7.8464 7.9914 7.9914 8.2555 8.2555 10.5663 10.5663 10.9190 10.9190 12.0030 12.0030 12.1921 12.1921 12.6608 12.6608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1698 ( 5493 PWs) bands (ev): -18.1283 -18.1283 -18.1190 -18.1190 -4.9162 -4.9162 -4.8933 -4.8933 -3.0992 -3.0992 -3.0705 -3.0705 -2.8876 -2.8876 -2.8320 -2.8320 -0.0488 -0.0488 0.0741 0.0741 4.1298 4.1298 4.2234 4.2234 4.3948 4.3948 4.4770 4.4770 4.6230 4.6230 4.7385 4.7385 4.8325 4.8325 4.8941 4.8941 5.1463 5.1463 5.2319 5.2319 6.2158 6.2158 6.4303 6.4303 7.6266 7.6266 7.7121 7.7121 8.2759 8.2759 8.3715 8.3715 10.4677 10.4677 10.6683 10.6683 11.9374 11.9374 12.2237 12.2237 13.0022 13.0022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 5498 PWs) bands (ev): -18.1276 -18.1276 -18.1096 -18.1096 -4.9383 -4.9383 -4.9126 -4.9126 -3.1577 -3.1577 -3.0922 -3.0922 -2.9073 -2.9073 -2.7817 -2.7817 -0.1565 -0.1565 0.2484 0.2484 4.2262 4.2262 4.3121 4.3121 4.3538 4.3538 4.6037 4.6037 4.6594 4.6594 4.8248 4.8248 4.8705 4.8705 4.9399 4.9399 5.1114 5.1114 5.3732 5.3732 5.5114 5.5114 6.1657 6.1657 7.5056 7.5056 7.5709 7.5709 8.0446 8.0446 8.5907 8.5907 10.2022 10.2022 10.7603 10.7603 12.1808 12.1808 12.4985 12.4985 13.4502 13.4503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1698 ( 5505 PWs) bands (ev): -18.1231 -18.1231 -18.1141 -18.1141 -4.9294 -4.9294 -4.9158 -4.9158 -3.1308 -3.1308 -3.0861 -3.0861 -2.9071 -2.9071 -2.8377 -2.8377 -0.0553 -0.0553 0.1519 0.1519 4.2460 4.2460 4.2962 4.2962 4.3599 4.3599 4.6044 4.6044 4.6856 4.6856 4.7967 4.7967 4.8608 4.8608 4.9208 4.9208 5.1724 5.1724 5.3606 5.3606 5.6746 5.6746 6.0205 6.0205 7.4563 7.4563 7.5172 7.5172 8.2309 8.2309 8.4900 8.4900 10.3109 10.3109 10.5528 10.5528 12.3100 12.3100 12.3778 12.3778 13.3783 13.3783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 5505 PWs) bands (ev): -18.1263 -18.1263 -18.1084 -18.1084 -4.9386 -4.9386 -4.9131 -4.9131 -3.1480 -3.1480 -3.0642 -3.0642 -2.9536 -2.9536 -2.8213 -2.8213 -0.0229 -0.0229 0.1464 0.1464 4.2189 4.2189 4.2644 4.2644 4.3739 4.3739 4.6702 4.6702 4.7208 4.7208 4.8031 4.8031 4.8193 4.8193 4.9208 4.9208 5.2136 5.2136 5.4075 5.4075 5.8536 5.8536 5.9944 5.9944 6.7122 6.7122 7.6581 7.6581 8.2575 8.2575 8.3822 8.3822 10.7308 10.7308 11.3963 11.3963 11.7998 11.7998 11.8715 11.8715 13.1019 13.1019 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1698 ( 5495 PWs) bands (ev): -18.1219 -18.1219 -18.1129 -18.1129 -4.9305 -4.9305 -4.9161 -4.9161 -3.1163 -3.1163 -3.0453 -3.0453 -2.9640 -2.9640 -2.8806 -2.8806 0.0140 0.0140 0.1214 0.1214 4.2196 4.2196 4.2452 4.2452 4.3711 4.3711 4.6576 4.6576 4.7316 4.7316 4.7699 4.7699 4.8533 4.8533 4.9010 4.9010 5.2268 5.2268 5.4419 5.4419 5.9127 5.9127 5.9959 5.9959 6.8888 6.8888 7.3632 7.3632 8.3324 8.3324 8.4098 8.4098 10.5838 10.5838 10.7786 10.7786 12.2583 12.2583 12.6176 12.6176 13.3919 13.3919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1698 ( 5486 PWs) bands (ev): -18.1491 -18.1491 -18.1385 -18.1385 -4.8771 -4.8771 -4.8056 -4.8056 -3.1248 -3.1248 -2.9264 -2.9264 -2.7469 -2.7469 -2.7200 -2.7200 -0.2999 -0.2999 0.0168 0.0168 3.9182 3.9182 3.9547 3.9547 4.2602 4.2602 4.3061 4.3061 4.4642 4.4642 4.5231 4.5231 4.8632 4.8632 4.9112 4.9112 5.0042 5.0042 5.1262 5.1262 7.0592 7.0592 7.7544 7.7544 8.3081 8.3081 8.5322 8.5322 8.9711 8.9711 9.0595 9.0595 10.8774 10.8774 11.2206 11.2206 11.4800 11.4800 11.7474 11.7474 12.2533 12.2533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1698 ( 5502 PWs) bands (ev): -18.1363 -18.1363 -18.1265 -18.1265 -4.8990 -4.8990 -4.8600 -4.8600 -3.1056 -3.1056 -3.0250 -3.0250 -2.8263 -2.8263 -2.7988 -2.7988 -0.0969 -0.0969 0.0035 0.0035 4.0490 4.0490 4.1107 4.1107 4.3594 4.3594 4.3978 4.3978 4.5458 4.5458 4.5922 4.5922 4.8444 4.8444 4.8914 4.8914 5.0916 5.0916 5.1804 5.1804 6.7171 6.7171 6.9656 6.9656 7.9060 7.9060 8.2001 8.2001 8.2464 8.2464 8.5003 8.5003 10.5263 10.5263 10.6716 10.6716 11.6389 11.6389 12.1383 12.1383 12.8176 12.8177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1698 ( 5508 PWs) bands (ev): -18.1260 -18.1260 -18.1168 -18.1168 -4.9238 -4.9238 -4.9075 -4.9075 -3.1289 -3.1289 -3.1019 -3.1019 -2.8673 -2.8673 -2.8015 -2.8015 -0.0973 -0.0973 0.1371 0.1371 4.2372 4.2372 4.2787 4.2787 4.4313 4.4313 4.4353 4.4353 4.6640 4.6640 4.7618 4.7618 4.8609 4.8609 4.9205 4.9205 5.1341 5.1341 5.2326 5.2326 5.7731 5.7731 6.1927 6.1927 7.6836 7.6836 8.0998 8.0998 8.1588 8.1588 8.4473 8.4473 10.1947 10.1947 10.2819 10.2819 12.0255 12.0255 12.1254 12.1254 13.7310 13.7310 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1698 ( 5493 PWs) bands (ev): -18.1283 -18.1283 -18.1190 -18.1190 -4.9162 -4.9162 -4.8933 -4.8933 -3.0992 -3.0992 -3.0705 -3.0705 -2.8876 -2.8876 -2.8320 -2.8320 -0.0488 -0.0488 0.0741 0.0741 4.1298 4.1298 4.2234 4.2234 4.3948 4.3948 4.4770 4.4770 4.6230 4.6230 4.7385 4.7385 4.8325 4.8325 4.8941 4.8941 5.1463 5.1463 5.2319 5.2319 6.2158 6.2158 6.4303 6.4303 7.6266 7.6266 7.7121 7.7121 8.2759 8.2759 8.3715 8.3715 10.4677 10.4677 10.6683 10.6683 11.9374 11.9374 12.2237 12.2237 13.0022 13.0022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.9174 ev ! total energy = -322.59831125 Ry Harris-Foulkes estimate = -322.59831125 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -46.69232067 Ry hartree contribution = 59.01921541 Ry xc contribution = -94.13243401 Ry ewald contribution = -240.79277198 Ry smearing contrib. (-TS) = -0.00000001 Ry convergence has been achieved in 10 iterations Writing output data file BaAgP.save init_run : 1.31s CPU 1.37s WALL ( 1 calls) electrons : 39.88s CPU 40.44s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.01s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 33.03s CPU 33.48s WALL ( 11 calls) sum_band : 5.76s CPU 5.82s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.03s WALL ( 11 calls) newd : 1.09s CPU 1.13s WALL ( 11 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 460 calls) cegterg : 30.92s CPU 31.30s WALL ( 220 calls) Called by sum_band: sum_band:bec : 1.41s CPU 1.46s WALL ( 220 calls) addusdens : 0.56s CPU 0.57s WALL ( 11 calls) Called by *egterg: h_psi : 19.94s CPU 20.13s WALL ( 1013 calls) s_psi : 1.81s CPU 1.81s WALL ( 1013 calls) g_psi : 0.05s CPU 0.05s WALL ( 773 calls) cdiaghg : 7.11s CPU 7.24s WALL ( 973 calls) cegterg:over : 1.02s CPU 1.03s WALL ( 773 calls) cegterg:upda : 0.84s CPU 0.86s WALL ( 773 calls) cegterg:last : 0.28s CPU 0.29s WALL ( 220 calls) cdiaghg:chol : 0.36s CPU 0.43s WALL ( 973 calls) cdiaghg:inve : 0.31s CPU 0.28s WALL ( 973 calls) cdiaghg:para : 0.44s CPU 0.45s WALL ( 1946 calls) Called by h_psi: h_psi:vloc : 16.44s CPU 16.57s WALL ( 1013 calls) h_psi:vnl : 3.46s CPU 3.50s WALL ( 1013 calls) add_vuspsi : 1.84s CPU 1.91s WALL ( 1013 calls) General routines calbec : 2.17s CPU 2.13s WALL ( 1233 calls) fft : 0.08s CPU 0.07s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 18.25s CPU 18.41s WALL ( 176744 calls) interpolate : 0.05s CPU 0.04s WALL ( 88 calls) Parallel routines fft_scatter : 6.11s CPU 5.90s WALL ( 177167 calls) PWSCF : 45.16s CPU 46.91s WALL This run was terminated on: 18:15:58 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=