Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:40:23 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 48 20 5 4836 1360 193 Max 49 21 6 4846 1395 208 Sum 3457 1481 421 348479 99267 14561 bravais-lattice index = 14 lattice parameter (alat) = 8.9290 a.u. unit-cell volume = 1622.7670 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.928955 celldm(2)= 1.000000 celldm(3)= 2.279577 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.279577 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.438678 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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) Sb 5.00 121.76000 Sb( 1.00) Pd 18.00 106.42000 Pd( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1462260), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1462260), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1462260), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1462260), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1462260), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1462260), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 348479 G-vectors FFT dimensions: ( 72, 72, 160) Smooth grid: 99267 G-vectors FFT dimensions: ( 45, 45, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 354, 134) NL pseudopotentials 0.92 Mb ( 177, 342) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 4842) G-vector shells 0.02 Mb ( 2445) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.90 Mb ( 354, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.40 Mb ( 342, 2, 134) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 111.96205, renormalised to 112.00000 Starting wfc are 132 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 18.4 secs per-process dynamical memory: 65.2 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 30.2 secs total energy = -1242.61964669 Ry Harris-Foulkes estimate = -1244.06953315 Ry estimated scf accuracy < 1.70975639 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 4.8 total cpu time spent up to now is 44.7 secs total energy = -1235.26806655 Ry Harris-Foulkes estimate = -1248.74289442 Ry estimated scf accuracy < 115.29264823 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 5.9 total cpu time spent up to now is 61.5 secs total energy = -1241.95939390 Ry Harris-Foulkes estimate = -1245.23640867 Ry estimated scf accuracy < 22.01572548 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 3.3 total cpu time spent up to now is 72.3 secs total energy = -1243.75455078 Ry Harris-Foulkes estimate = -1243.80316733 Ry estimated scf accuracy < 0.38319218 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 1.0 total cpu time spent up to now is 79.6 secs total energy = -1243.74079564 Ry Harris-Foulkes estimate = -1243.76815992 Ry estimated scf accuracy < 0.26276811 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 1.0 total cpu time spent up to now is 87.2 secs total energy = -1243.73466422 Ry Harris-Foulkes estimate = -1243.75002397 Ry estimated scf accuracy < 0.08774782 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.83E-05, avg # of iterations = 3.0 total cpu time spent up to now is 96.2 secs total energy = -1243.73734175 Ry Harris-Foulkes estimate = -1243.73979638 Ry estimated scf accuracy < 0.02217335 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 4.0 total cpu time spent up to now is 105.6 secs total energy = -1243.73786488 Ry Harris-Foulkes estimate = -1243.73842563 Ry estimated scf accuracy < 0.00425352 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-06, avg # of iterations = 4.9 total cpu time spent up to now is 116.1 secs total energy = -1243.73814760 Ry Harris-Foulkes estimate = -1243.73817401 Ry estimated scf accuracy < 0.00017664 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-07, avg # of iterations = 3.1 total cpu time spent up to now is 126.1 secs total energy = -1243.73817909 Ry Harris-Foulkes estimate = -1243.73818172 Ry estimated scf accuracy < 0.00000694 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-09, avg # of iterations = 2.7 total cpu time spent up to now is 135.8 secs total energy = -1243.73818073 Ry Harris-Foulkes estimate = -1243.73818088 Ry estimated scf accuracy < 0.00000102 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.13E-10, avg # of iterations = 1.9 total cpu time spent up to now is 143.8 secs total energy = -1243.73818085 Ry Harris-Foulkes estimate = -1243.73818084 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-11, avg # of iterations = 3.8 total cpu time spent up to now is 157.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12421 PWs) bands (ev): -72.9793 -72.9793 -72.9792 -72.9792 -72.7123 -72.7123 -72.7101 -72.7101 -41.8111 -41.8111 -41.8105 -41.8105 -41.5508 -41.5508 -41.5409 -41.5409 -37.3603 -37.3603 -37.3591 -37.3591 -37.3337 -37.3337 -37.3329 -37.3329 -37.0994 -37.0994 -37.0816 -37.0816 -37.0772 -37.0772 -37.0746 -37.0746 -15.7748 -15.7748 -15.7730 -15.7730 -2.5444 -2.5444 -2.4842 -2.4842 -0.8745 -0.8745 -0.5670 -0.5670 -0.4445 -0.4445 -0.4411 -0.4411 0.4925 0.4925 1.7473 1.7473 2.1662 2.1662 3.6275 3.6275 6.6330 6.6330 6.6838 6.6838 6.7475 6.7475 6.8061 6.8061 7.2898 7.2898 7.5038 7.5038 7.5518 7.5518 7.5919 7.5919 7.9535 7.9535 8.3068 8.3068 8.3097 8.3097 8.4376 8.4376 8.5414 8.5414 8.6013 8.6013 8.6230 8.6230 8.7709 8.7709 9.0384 9.0384 9.3830 9.3830 9.8067 9.8067 10.0408 10.0408 10.0803 10.0803 10.0856 10.0856 10.1647 10.1647 10.2987 10.2987 10.4518 10.4518 10.5195 10.5195 12.4535 12.4535 12.7238 12.7238 12.7610 12.7610 13.0338 13.0338 13.1180 13.1180 13.5397 13.5397 14.0458 14.0458 14.1785 14.1785 14.3085 14.3085 14.4370 14.4370 14.5207 14.5207 14.8844 14.8844 15.4219 15.4219 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1462 ( 12406 PWs) bands (ev): -72.9793 -72.9793 -72.9792 -72.9792 -72.7123 -72.7123 -72.7101 -72.7101 -41.8111 -41.8111 -41.8105 -41.8105 -41.5508 -41.5508 -41.5409 -41.5409 -37.3603 -37.3603 -37.3591 -37.3591 -37.3337 -37.3337 -37.3329 -37.3329 -37.0994 -37.0994 -37.0816 -37.0816 -37.0772 -37.0772 -37.0746 -37.0746 -15.7744 -15.7744 -15.7734 -15.7734 -2.5308 -2.5308 -2.4979 -2.4979 -0.8363 -0.8363 -0.6476 -0.6476 -0.4461 -0.4461 -0.4395 -0.4395 0.6200 0.6200 1.5950 1.5950 2.2201 2.2201 3.6278 3.6278 6.6238 6.6238 6.6515 6.6515 6.7409 6.7409 6.9321 6.9321 7.2163 7.2163 7.4936 7.4936 7.6197 7.6197 7.6376 7.6376 7.9530 7.9530 8.0911 8.0911 8.3051 8.3051 8.4809 8.4809 8.5396 8.5396 8.6782 8.6782 8.7185 8.7185 8.8229 8.8229 9.0672 9.0672 9.3050 9.3050 9.3858 9.3858 10.0435 10.0435 10.0739 10.0739 10.1616 10.1616 10.2914 10.2914 10.3162 10.3162 10.4274 10.4274 10.9487 10.9487 12.2059 12.2059 12.4920 12.4920 12.8046 12.8046 13.0552 13.0552 13.4089 13.4089 13.4250 13.4250 13.8960 13.8960 14.0466 14.0466 14.3373 14.3373 14.4385 14.4385 14.5022 14.5022 14.9455 14.9455 15.0574 15.0574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 12366 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7121 -72.7121 -72.7103 -72.7103 -41.8111 -41.8111 -41.8106 -41.8106 -41.5499 -41.5499 -41.5419 -41.5419 -37.3602 -37.3602 -37.3592 -37.3592 -37.3337 -37.3337 -37.3331 -37.3331 -37.0971 -37.0971 -37.0812 -37.0812 -37.0777 -37.0777 -37.0770 -37.0770 -15.7715 -15.7715 -15.7701 -15.7701 -2.5487 -2.5487 -2.5069 -2.5069 -0.8337 -0.8337 -0.6350 -0.6350 -0.5090 -0.5090 -0.4955 -0.4955 0.7735 0.7735 1.8535 1.8535 2.2751 2.2751 3.1778 3.1778 6.7934 6.7934 6.8568 6.8568 6.9576 6.9576 7.0641 7.0641 7.3714 7.3714 7.5020 7.5020 7.5526 7.5526 7.5940 7.5940 8.0988 8.0988 8.1429 8.1429 8.1640 8.1640 8.3786 8.3786 8.4767 8.4767 8.5941 8.5941 8.6409 8.6409 8.8175 8.8175 9.0467 9.0467 9.1909 9.1909 9.2810 9.2810 9.5321 9.5321 9.6554 9.6554 9.9959 9.9959 10.0313 10.0313 10.3675 10.3675 11.0348 11.0348 11.0910 11.0910 11.3085 11.3085 12.3292 12.3292 12.5602 12.5602 13.0312 13.0312 13.2872 13.2872 13.5018 13.5018 13.7578 13.7578 13.7967 13.7967 13.8267 13.8267 14.6662 14.6662 15.0026 15.0026 15.1279 15.1279 15.3266 15.3266 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1462 ( 12413 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7121 -72.7121 -72.7103 -72.7103 -41.8111 -41.8111 -41.8106 -41.8106 -41.5499 -41.5499 -41.5419 -41.5419 -37.3602 -37.3602 -37.3592 -37.3592 -37.3337 -37.3337 -37.3331 -37.3331 -37.0971 -37.0971 -37.0813 -37.0813 -37.0777 -37.0777 -37.0770 -37.0770 -15.7712 -15.7712 -15.7704 -15.7704 -2.5395 -2.5395 -2.5164 -2.5164 -0.8064 -0.8064 -0.6829 -0.6829 -0.5055 -0.5055 -0.4931 -0.4931 0.8401 0.8401 1.7681 1.7681 2.2986 2.2986 3.1784 3.1784 6.7437 6.7437 6.8236 6.8236 6.9978 6.9978 7.1309 7.1309 7.2934 7.2934 7.5747 7.5747 7.5994 7.5994 7.6801 7.6801 7.9504 7.9504 8.0705 8.0705 8.1814 8.1814 8.3097 8.3097 8.5298 8.5298 8.6708 8.6708 8.7116 8.7116 8.8939 8.8939 9.0308 9.0308 9.1339 9.1339 9.2207 9.2207 9.5167 9.5167 9.6156 9.6156 9.7438 9.7438 10.3348 10.3348 10.5920 10.5920 10.9342 10.9342 10.9710 10.9710 11.6732 11.6732 11.9427 11.9427 12.6553 12.6553 12.7522 12.7522 13.2032 13.2032 13.5423 13.5423 13.5986 13.5986 13.7293 13.7293 14.1598 14.1598 14.2892 14.2892 15.1344 15.1344 15.4359 15.4359 15.7377 15.7377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 12396 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7116 -72.7116 -72.7108 -72.7108 -41.8110 -41.8110 -41.8108 -41.8108 -41.5475 -41.5475 -41.5444 -41.5444 -37.3600 -37.3600 -37.3596 -37.3596 -37.3337 -37.3337 -37.3334 -37.3334 -37.0911 -37.0911 -37.0834 -37.0834 -37.0802 -37.0802 -37.0789 -37.0789 -15.7660 -15.7660 -15.7654 -15.7654 -2.5600 -2.5600 -2.5481 -2.5481 -0.8016 -0.8016 -0.7690 -0.7690 -0.5361 -0.5361 -0.5014 -0.5014 1.3935 1.3935 2.1309 2.1309 2.2516 2.2516 2.3623 2.3623 7.1638 7.1638 7.2243 7.2243 7.2896 7.2896 7.3780 7.3780 7.4683 7.4683 7.5230 7.5230 7.6492 7.6492 7.7229 7.7229 7.8298 7.8298 7.9053 7.9053 8.1108 8.1108 8.4382 8.4382 8.4582 8.4582 8.6690 8.6690 8.7162 8.7162 8.7809 8.7809 8.8404 8.8404 8.9159 8.9159 9.0269 9.0269 9.0665 9.0665 9.1578 9.1578 9.3353 9.3353 10.1588 10.1588 10.5396 10.5396 10.6952 10.6952 11.3813 11.3813 11.4463 11.4463 11.5501 11.5501 11.9438 11.9438 12.1217 12.1217 12.3717 12.3717 12.8146 12.8146 14.2392 14.2392 14.4030 14.4030 14.7019 14.7019 15.3354 15.3354 15.3798 15.3798 15.4654 15.4654 15.7497 15.7497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1462 ( 12398 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7116 -72.7116 -72.7108 -72.7108 -41.8110 -41.8110 -41.8108 -41.8108 -41.5475 -41.5475 -41.5444 -41.5444 -37.3600 -37.3600 -37.3596 -37.3596 -37.3337 -37.3337 -37.3334 -37.3334 -37.0911 -37.0911 -37.0834 -37.0834 -37.0802 -37.0802 -37.0789 -37.0789 -15.7658 -15.7658 -15.7655 -15.7655 -2.5579 -2.5579 -2.5510 -2.5510 -0.8005 -0.8005 -0.7788 -0.7788 -0.5226 -0.5226 -0.5005 -0.5005 1.3973 1.3973 2.0789 2.0789 2.2916 2.2916 2.3633 2.3633 7.0658 7.0658 7.1522 7.1522 7.2967 7.2967 7.4359 7.4359 7.5162 7.5162 7.6038 7.6038 7.6752 7.6752 7.7203 7.7203 7.8035 7.8035 7.9384 7.9384 8.0645 8.0645 8.4421 8.4421 8.4606 8.4606 8.7029 8.7029 8.7282 8.7282 8.7962 8.7962 8.8320 8.8320 8.9284 8.9284 9.0079 9.0079 9.0647 9.0647 9.2138 9.2138 9.5083 9.5083 9.8149 9.8149 10.3965 10.3965 10.6549 10.6549 11.1982 11.1982 11.3062 11.3062 11.7861 11.7861 12.3254 12.3254 12.3846 12.3846 12.6203 12.6203 12.8360 12.8360 14.1224 14.1224 14.2970 14.2970 14.4412 14.4412 14.5075 14.5075 14.9130 14.9130 15.3437 15.3437 15.8268 15.8268 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000-0.0000 ( 12423 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7119 -72.7119 -72.7105 -72.7105 -41.8111 -41.8111 -41.8107 -41.8107 -41.5492 -41.5492 -41.5427 -41.5427 -37.3602 -37.3602 -37.3594 -37.3594 -37.3338 -37.3338 -37.3332 -37.3332 -37.0959 -37.0959 -37.0817 -37.0817 -37.0803 -37.0803 -37.0754 -37.0754 -15.7683 -15.7683 -15.7672 -15.7672 -2.5521 -2.5521 -2.5226 -2.5226 -0.7842 -0.7842 -0.6466 -0.6466 -0.5679 -0.5679 -0.5517 -0.5517 0.9934 0.9934 1.9403 1.9403 2.3184 2.3184 2.9525 2.9525 6.4351 6.4351 6.9506 6.9506 7.2481 7.2481 7.3483 7.3483 7.3794 7.3794 7.4438 7.4438 7.6827 7.6827 7.7907 7.7907 7.9540 7.9540 8.0545 8.0545 8.1677 8.1677 8.2916 8.2916 8.4573 8.4573 8.5641 8.5641 8.6913 8.6913 8.8268 8.8268 9.0027 9.0027 9.0983 9.0983 9.1448 9.1448 9.2651 9.2651 9.5950 9.5950 9.7791 9.7791 9.8674 9.8674 10.5722 10.5722 10.9429 10.9429 10.9878 10.9878 11.2437 11.2437 11.7406 11.7406 12.1271 12.1271 12.2373 12.2373 12.5087 12.5087 14.0231 14.0231 14.1429 14.1429 14.4877 14.4877 14.7427 14.7427 14.9908 14.9908 15.1828 15.1828 15.3286 15.3286 15.4899 15.4899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.1462 ( 12414 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7120 -72.7120 -72.7105 -72.7105 -41.8111 -41.8111 -41.8107 -41.8107 -41.5492 -41.5492 -41.5427 -41.5427 -37.3602 -37.3602 -37.3594 -37.3594 -37.3338 -37.3338 -37.3332 -37.3332 -37.0959 -37.0959 -37.0817 -37.0817 -37.0803 -37.0803 -37.0754 -37.0754 -15.7681 -15.7681 -15.7674 -15.7674 -2.5458 -2.5458 -2.5293 -2.5293 -0.7666 -0.7666 -0.6796 -0.6796 -0.5614 -0.5614 -0.5481 -0.5481 1.0306 1.0306 1.8932 1.8932 2.3296 2.3296 2.9525 2.9525 6.3795 6.3795 6.9261 6.9261 7.3015 7.3015 7.3400 7.3400 7.3958 7.3958 7.5355 7.5355 7.6858 7.6858 7.7658 7.7658 7.8791 7.8791 7.9408 7.9408 8.2371 8.2371 8.3101 8.3101 8.4792 8.4792 8.6005 8.6005 8.7208 8.7208 8.8802 8.8802 8.9980 8.9980 9.0806 9.0806 9.1542 9.1542 9.2708 9.2708 9.5815 9.5815 9.7093 9.7093 10.0944 10.0944 10.5408 10.5408 10.6773 10.6773 11.2402 11.2402 11.3860 11.3860 11.6814 11.6814 11.8001 11.8001 12.0823 12.0823 12.4114 12.4114 14.1540 14.1540 14.3832 14.3832 14.6039 14.6039 14.6834 14.6834 14.8692 14.8692 15.0878 15.0878 15.3391 15.3391 15.7168 15.7168 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 12440 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7115 -72.7115 -72.7109 -72.7109 -41.8110 -41.8110 -41.8109 -41.8109 -41.5473 -41.5473 -41.5448 -41.5448 -37.3600 -37.3600 -37.3597 -37.3597 -37.3338 -37.3338 -37.3336 -37.3336 -37.0925 -37.0925 -37.0873 -37.0873 -37.0781 -37.0781 -37.0760 -37.0760 -15.7630 -15.7630 -15.7626 -15.7626 -2.5609 -2.5609 -2.5523 -2.5523 -0.7481 -0.7481 -0.7316 -0.7316 -0.5889 -0.5889 -0.5536 -0.5536 1.5447 1.5447 2.1482 2.1482 2.2913 2.2913 2.3288 2.3288 6.5854 6.5854 6.9260 6.9260 7.1261 7.1261 7.2226 7.2226 7.6155 7.6155 7.7498 7.7498 7.7942 7.7942 7.8557 7.8557 7.9566 7.9566 8.0592 8.0592 8.2022 8.2022 8.4318 8.4318 8.4736 8.4736 8.6386 8.6386 8.7335 8.7335 8.7916 8.7916 8.8533 8.8533 8.9582 8.9582 9.0542 9.0542 9.1070 9.1070 9.3016 9.3016 9.3504 9.3504 9.7102 9.7102 10.1100 10.1100 10.5062 10.5062 10.6686 10.6686 11.2165 11.2165 11.2865 11.2865 11.5437 11.5437 11.7874 11.7874 12.9234 12.9234 14.0290 14.0290 14.6723 14.6723 14.8099 14.8099 15.0557 15.0557 15.1080 15.1080 15.3361 15.3361 15.9255 15.9255 16.0183 16.0183 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9973 0.9973 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.1462 ( 12435 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7115 -72.7115 -72.7109 -72.7109 -41.8110 -41.8110 -41.8109 -41.8109 -41.5473 -41.5473 -41.5448 -41.5448 -37.3600 -37.3600 -37.3597 -37.3597 -37.3338 -37.3338 -37.3336 -37.3336 -37.0925 -37.0925 -37.0873 -37.0873 -37.0781 -37.0781 -37.0760 -37.0760 -15.7629 -15.7629 -15.7627 -15.7627 -2.5594 -2.5594 -2.5543 -2.5543 -0.7517 -0.7517 -0.7377 -0.7377 -0.5761 -0.5761 -0.5542 -0.5542 1.5486 1.5486 2.1314 2.1314 2.3019 2.3019 2.3310 2.3310 6.4897 6.4897 6.9795 6.9795 7.0309 7.0309 7.3269 7.3269 7.6202 7.6202 7.6959 7.6959 7.8146 7.8146 7.8704 7.8704 7.9287 7.9287 8.1117 8.1117 8.2216 8.2216 8.4446 8.4446 8.4811 8.4811 8.6385 8.6385 8.7322 8.7322 8.8073 8.8073 8.8889 8.8889 8.9657 8.9657 9.0658 9.0658 9.1390 9.1390 9.2524 9.2524 9.5347 9.5347 9.6396 9.6396 9.9712 9.9712 10.4207 10.4207 10.6542 10.6542 11.1258 11.1258 11.3863 11.3863 11.5998 11.5998 11.8447 11.8447 12.9558 12.9558 14.0575 14.0575 14.2717 14.2717 14.5077 14.5077 15.1502 15.1502 15.2434 15.2434 15.5948 15.5948 15.9371 15.9371 16.0674 16.0674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8568 0.8568 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000-0.0000 ( 12440 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7113 -72.7113 -72.7111 -72.7111 -41.8111 -41.8111 -41.8110 -41.8110 -41.5466 -41.5466 -41.5456 -41.5456 -37.3600 -37.3600 -37.3599 -37.3599 -37.3338 -37.3338 -37.3338 -37.3338 -37.0935 -37.0935 -37.0917 -37.0917 -37.0751 -37.0751 -37.0741 -37.0741 -15.7582 -15.7582 -15.7581 -15.7581 -2.5653 -2.5653 -2.5627 -2.5627 -0.6959 -0.6959 -0.6797 -0.6797 -0.6347 -0.6347 -0.6045 -0.6045 1.9205 1.9205 2.1760 2.1760 2.2309 2.2309 2.2616 2.2616 6.0654 6.0654 6.3751 6.3751 6.8047 6.8047 6.9791 6.9791 7.8342 7.8342 8.0157 8.0157 8.0249 8.0249 8.0362 8.0362 8.1806 8.1806 8.2091 8.2091 8.4918 8.4918 8.5674 8.5674 8.6104 8.6104 8.6611 8.6611 8.7270 8.7270 8.8481 8.8481 8.8842 8.8842 9.0685 9.0685 9.1290 9.1290 9.1820 9.1820 9.2394 9.2394 9.3144 9.3144 9.4206 9.4206 9.7099 9.7099 9.9438 9.9438 10.2419 10.2419 10.5243 10.5243 10.8329 10.8329 10.8462 10.8462 10.9345 10.9345 14.7172 14.7172 15.0199 15.0199 15.0795 15.0795 15.4316 15.4316 15.5416 15.5416 15.6173 15.6173 15.7942 15.7942 16.0187 16.0187 16.7964 16.7964 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.4000 0.1462 ( 12431 PWs) bands (ev): -72.9792 -72.9792 -72.9792 -72.9792 -72.7113 -72.7113 -72.7111 -72.7111 -41.8111 -41.8111 -41.8110 -41.8110 -41.5466 -41.5466 -41.5456 -41.5456 -37.3600 -37.3600 -37.3599 -37.3599 -37.3338 -37.3338 -37.3338 -37.3338 -37.0935 -37.0935 -37.0917 -37.0917 -37.0751 -37.0751 -37.0741 -37.0741 -15.7582 -15.7582 -15.7581 -15.7581 -2.5649 -2.5649 -2.5632 -2.5632 -0.6949 -0.6949 -0.6844 -0.6844 -0.6259 -0.6259 -0.6106 -0.6106 1.9244 1.9244 2.1767 2.1767 2.2363 2.2363 2.2631 2.2631 5.9949 5.9949 6.3400 6.3400 6.8464 6.8464 6.9621 6.9621 7.8591 7.8591 7.9656 7.9656 8.0441 8.0441 8.1119 8.1119 8.1667 8.1667 8.2285 8.2285 8.4642 8.4642 8.4951 8.4951 8.5583 8.5583 8.7207 8.7207 8.7895 8.7895 8.8670 8.8670 8.9185 8.9185 9.0420 9.0420 9.1431 9.1431 9.1731 9.1731 9.2404 9.2404 9.3445 9.3445 9.5223 9.5223 9.7597 9.7597 9.9278 9.9278 10.1481 10.1481 10.5209 10.5209 10.7907 10.7907 10.9166 10.9166 10.9643 10.9643 14.4415 14.4415 14.6130 14.6130 14.7380 14.7380 15.2162 15.2162 15.5047 15.5047 15.6649 15.6649 16.2558 16.2558 16.6293 16.6293 16.8742 16.8742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.6241 ev ! total energy = -1243.73818086 Ry Harris-Foulkes estimate = -1243.73818086 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -681.20668244 Ry hartree contribution = 389.06045053 Ry xc contribution = -213.62437251 Ry ewald contribution = -737.96735162 Ry smearing contrib. (-TS) = -0.00022481 Ry convergence has been achieved in 13 iterations Writing output data file BaxSbPdx2.save init_run : 3.94s CPU 4.18s WALL ( 1 calls) electrons : 134.76s CPU 139.49s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.38s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 114.24s CPU 115.17s WALL ( 13 calls) sum_band : 16.88s CPU 18.79s WALL ( 13 calls) v_of_rho : 0.20s CPU 0.22s WALL ( 14 calls) v_h : 0.01s CPU 0.02s WALL ( 14 calls) v_xc : 0.19s CPU 0.20s WALL ( 14 calls) newd : 3.34s CPU 5.27s WALL ( 14 calls) mix_rho : 0.16s CPU 0.16s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.18s WALL ( 324 calls) cegterg : 110.27s CPU 111.17s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.90s CPU 1.89s WALL ( 156 calls) addusdens : 1.91s CPU 3.63s WALL ( 13 calls) Called by *egterg: h_psi : 65.98s CPU 66.80s WALL ( 706 calls) s_psi : 5.01s CPU 5.05s WALL ( 706 calls) g_psi : 0.09s CPU 0.08s WALL ( 538 calls) cdiaghg : 29.75s CPU 29.79s WALL ( 694 calls) cegterg:over : 4.65s CPU 4.68s WALL ( 538 calls) cegterg:upda : 2.94s CPU 2.93s WALL ( 538 calls) cegterg:last : 1.16s CPU 1.17s WALL ( 158 calls) cdiaghg:chol : 1.22s CPU 1.22s WALL ( 694 calls) cdiaghg:inve : 0.96s CPU 0.98s WALL ( 694 calls) cdiaghg:para : 2.08s CPU 2.11s WALL ( 1388 calls) Called by h_psi: h_psi:vloc : 55.43s CPU 56.21s WALL ( 706 calls) h_psi:vnl : 10.44s CPU 10.49s WALL ( 706 calls) add_vuspsi : 5.17s CPU 5.17s WALL ( 706 calls) General routines calbec : 7.15s CPU 7.16s WALL ( 862 calls) fft : 0.52s CPU 0.56s WALL ( 418 calls) ffts : 0.05s CPU 0.05s WALL ( 108 calls) fftw : 62.48s CPU 63.61s WALL ( 263512 calls) interpolate : 0.18s CPU 0.19s WALL ( 108 calls) Parallel routines fft_scatter : 44.49s CPU 45.30s WALL ( 264038 calls) PWSCF : 2m26.89s CPU 2m44.84s WALL This run was terminated on: 22:43: 8 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=