Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 1: 0 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 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 92 35 10 3530 818 128 Max 93 36 11 3534 832 132 Sum 3331 1261 367 127149 29627 4645 bravais-lattice index = 14 lattice parameter (alat) = 10.5803 a.u. unit-cell volume = 837.4965 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 10.580333 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 127149 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 29627 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 210, 72) NL pseudopotentials 0.33 Mb ( 105, 206) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3534) G-vector shells 0.01 Mb ( 763) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.92 Mb ( 210, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 206, 2, 72) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 59.96523, renormalised to 60.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 38.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 8.7 secs total energy = -385.88873062 Ry Harris-Foulkes estimate = -386.77856313 Ry estimated scf accuracy < 1.16415297 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 4.3 total cpu time spent up to now is 13.7 secs total energy = -386.16369843 Ry Harris-Foulkes estimate = -387.43196228 Ry estimated scf accuracy < 3.01508856 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-03, avg # of iterations = 2.4 total cpu time spent up to now is 17.5 secs total energy = -386.55624613 Ry Harris-Foulkes estimate = -386.57611697 Ry estimated scf accuracy < 0.03701129 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.17E-05, avg # of iterations = 5.6 total cpu time spent up to now is 23.8 secs total energy = -386.57851417 Ry Harris-Foulkes estimate = -386.59446005 Ry estimated scf accuracy < 0.03539236 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-05, avg # of iterations = 2.4 total cpu time spent up to now is 27.4 secs total energy = -386.58682325 Ry Harris-Foulkes estimate = -386.58731708 Ry estimated scf accuracy < 0.00224724 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-06, avg # of iterations = 4.0 total cpu time spent up to now is 32.0 secs total energy = -386.58708447 Ry Harris-Foulkes estimate = -386.58734302 Ry estimated scf accuracy < 0.00090790 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-06, avg # of iterations = 2.0 total cpu time spent up to now is 35.1 secs total energy = -386.58712108 Ry Harris-Foulkes estimate = -386.58722194 Ry estimated scf accuracy < 0.00045715 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 1.0 total cpu time spent up to now is 37.9 secs total energy = -386.58710157 Ry Harris-Foulkes estimate = -386.58715971 Ry estimated scf accuracy < 0.00015084 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 2.8 total cpu time spent up to now is 41.7 secs total energy = -386.58713786 Ry Harris-Foulkes estimate = -386.58713890 Ry estimated scf accuracy < 0.00000660 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-08, avg # of iterations = 4.0 total cpu time spent up to now is 46.2 secs total energy = -386.58713956 Ry Harris-Foulkes estimate = -386.58714036 Ry estimated scf accuracy < 0.00000227 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 2.1 total cpu time spent up to now is 49.3 secs total energy = -386.58713987 Ry Harris-Foulkes estimate = -386.58713989 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 4.1 total cpu time spent up to now is 55.2 secs total energy = -386.58713994 Ry Harris-Foulkes estimate = -386.58713994 Ry estimated scf accuracy < 0.00000001 Ry iteration # 13 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-11, avg # of iterations = 1.9 total cpu time spent up to now is 58.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -12.6988 -12.6988 -12.1301 -12.1301 0.2243 0.2243 1.1378 1.1378 1.9968 1.9968 1.9968 1.9968 3.1526 3.1526 3.1526 3.1526 7.0026 7.0026 9.2534 9.2534 9.3974 9.3974 9.3974 9.3974 9.7654 9.7654 10.3787 10.3787 10.3787 10.3787 11.3248 11.3248 11.3248 11.3248 11.8763 11.8763 12.7206 12.7206 12.7206 12.7206 13.0425 13.0425 13.0425 13.0425 13.3038 13.3038 13.6352 13.6352 13.7285 13.7285 13.7285 13.7285 14.4216 14.4216 14.4216 14.4216 15.1555 15.1555 15.3066 15.3066 15.5011 15.5011 15.5011 15.5011 15.8602 15.8602 16.1598 16.1598 16.1598 16.1598 17.7387 17.7387 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 0.0101 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 3705 PWs) bands (ev): -12.6588 -12.6588 -12.1723 -12.1723 0.2697 0.2697 0.9623 0.9623 1.9678 1.9678 2.2070 2.2070 3.0106 3.0106 3.2010 3.2010 7.4060 7.4060 9.4336 9.4336 9.5617 9.5617 9.5842 9.5842 10.1484 10.1484 10.4870 10.4870 10.4987 10.4987 11.1022 11.1022 11.2124 11.2124 11.7256 11.7256 12.4721 12.4721 12.5245 12.5245 12.8784 12.8784 12.9297 12.9297 13.1124 13.1124 13.3301 13.3301 13.6134 13.6134 13.6337 13.6337 13.8604 13.8604 14.1465 14.1465 14.3001 14.3001 15.3238 15.3238 15.4967 15.4967 15.5050 15.5050 15.8022 15.8022 16.4962 16.4962 16.7718 16.7718 17.8554 17.8554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 3726 PWs) bands (ev): -12.5745 -12.5745 -12.2598 -12.2598 0.3602 0.3602 0.6935 0.6935 1.9275 1.9275 2.4579 2.4579 2.9330 2.9330 3.2703 3.2703 8.1200 8.1200 9.7361 9.7361 9.8759 9.8759 9.9719 9.9719 10.7290 10.7290 10.8530 10.8530 10.8700 10.8700 10.9090 10.9090 11.2316 11.2316 11.5284 11.5284 11.7649 11.7649 11.9839 11.9839 12.0880 12.0880 12.3525 12.3525 12.5531 12.5531 12.8926 12.8926 12.9825 12.9825 13.0898 13.0898 13.4795 13.4795 13.6550 13.6550 13.9911 13.9911 15.3552 15.3552 15.9016 15.9016 16.2346 16.2346 16.3841 16.3841 16.7525 16.7525 17.2127 17.2127 18.1163 18.1163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 3705 PWs) bands (ev): -12.6588 -12.6588 -12.1723 -12.1723 0.2697 0.2697 0.9623 0.9623 1.9678 1.9678 2.2070 2.2070 3.0106 3.0106 3.2010 3.2010 7.4060 7.4060 9.4336 9.4336 9.5617 9.5617 9.5842 9.5842 10.1484 10.1484 10.4870 10.4870 10.4987 10.4987 11.1022 11.1022 11.2124 11.2124 11.7256 11.7256 12.4721 12.4721 12.5245 12.5245 12.8784 12.8784 12.9297 12.9297 13.1124 13.1124 13.3301 13.3301 13.6134 13.6134 13.6337 13.6337 13.8604 13.8604 14.1465 14.1465 14.3001 14.3001 15.3238 15.3238 15.4967 15.4967 15.5050 15.5050 15.8022 15.8022 16.4962 16.4962 16.7718 16.7718 17.8554 17.8554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 3691 PWs) bands (ev): -12.6443 -12.6443 -12.1875 -12.1875 0.2842 0.2842 0.9187 0.9187 2.0629 2.0629 2.1310 2.1310 3.0442 3.0442 3.1659 3.1659 7.5384 7.5384 9.3158 9.3158 9.7081 9.7081 9.7720 9.7720 10.2437 10.2437 10.4482 10.4482 10.5620 10.5620 10.9545 10.9545 11.3167 11.3167 11.7864 11.7864 12.3772 12.3772 12.5386 12.5386 12.7725 12.7725 12.8506 12.8506 13.0671 13.0671 13.2407 13.2407 13.5154 13.5154 13.6350 13.6350 13.8197 13.8197 13.9643 13.9643 14.3688 14.3688 14.5567 14.5567 15.3254 15.3254 15.7936 15.7936 16.0979 16.0979 16.6476 16.6476 16.8355 16.8355 17.8194 17.8194 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 3710 PWs) bands (ev): -12.5673 -12.5673 -12.2673 -12.2673 0.3507 0.3507 0.7134 0.7134 1.9586 1.9586 2.3984 2.3984 2.9392 2.9392 3.2715 3.2715 8.1860 8.1860 9.4800 9.4800 10.0282 10.0282 10.1185 10.1185 10.5745 10.5745 10.7287 10.7287 10.8279 10.8279 11.0006 11.0006 11.2331 11.2331 11.6798 11.6798 11.8371 11.8371 12.0371 12.0371 12.2084 12.2084 12.4657 12.4657 12.6402 12.6402 12.8271 12.8271 13.0506 13.0506 13.2215 13.2215 13.4897 13.4897 13.6520 13.6520 13.9442 13.9442 14.5437 14.5437 15.1237 15.1237 16.3750 16.3750 16.7791 16.7791 17.0391 17.0391 17.5133 17.5133 17.9316 17.9316 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 0.0952 0.0952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 3701 PWs) bands (ev): -12.5241 -12.5241 -12.3114 -12.3114 0.3742 0.3742 0.6326 0.6326 1.8971 1.8971 2.5733 2.5733 2.8554 2.8554 3.3389 3.3389 8.4799 8.4799 9.8428 9.8428 10.0885 10.0885 10.2719 10.2719 10.5222 10.5222 10.7262 10.7262 10.8611 10.8611 10.9662 10.9662 11.2433 11.2433 11.4948 11.4948 11.5714 11.5714 11.8253 11.8253 12.0517 12.0517 12.3438 12.3438 12.4623 12.4623 12.7850 12.7850 12.8488 12.8488 13.1284 13.1284 13.3972 13.3972 13.4920 13.4920 13.8807 13.8807 14.5923 14.5923 15.1162 15.1162 16.6864 16.6864 16.8891 16.8891 17.3092 17.3092 17.7773 17.7773 18.2797 18.2799 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 0.1544 0.1544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 3711 PWs) bands (ev): -12.6002 -12.6002 -12.2333 -12.2333 0.3211 0.3211 0.7871 0.7871 1.9330 1.9330 2.4197 2.4197 2.8909 2.8909 3.2716 3.2716 7.9224 7.9224 9.6438 9.6438 9.7566 9.7566 9.8886 9.8886 10.5296 10.5296 10.5733 10.5733 10.7586 10.7586 10.9097 10.9097 11.1775 11.1775 11.6887 11.6887 12.0454 12.0454 12.1470 12.1470 12.4289 12.4289 12.7128 12.7128 12.8204 12.8204 12.9825 12.9825 13.1647 13.1647 13.4254 13.4254 13.6019 13.6019 13.9073 13.9073 14.1385 14.1385 14.6373 14.6373 14.8669 14.8669 16.3517 16.3517 16.4765 16.4765 17.0617 17.0617 17.2411 17.2411 17.8002 17.8003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 3726 PWs) bands (ev): -12.5745 -12.5745 -12.2598 -12.2598 0.3602 0.3602 0.6935 0.6935 1.9275 1.9275 2.4579 2.4579 2.9330 2.9330 3.2703 3.2703 8.1200 8.1200 9.7361 9.7361 9.8759 9.8759 9.9719 9.9719 10.7290 10.7290 10.8530 10.8530 10.8700 10.8700 10.9090 10.9090 11.2316 11.2316 11.5284 11.5284 11.7649 11.7649 11.9839 11.9839 12.0880 12.0880 12.3525 12.3525 12.5531 12.5531 12.8926 12.8926 12.9825 12.9825 13.0898 13.0898 13.4795 13.4795 13.6550 13.6550 13.9911 13.9911 15.3553 15.3553 15.9016 15.9016 16.2346 16.2346 16.3841 16.3841 16.7525 16.7525 17.2127 17.2127 18.1163 18.1163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 3710 PWs) bands (ev): -12.5673 -12.5673 -12.2673 -12.2673 0.3507 0.3507 0.7134 0.7134 1.9586 1.9586 2.3984 2.3984 2.9392 2.9392 3.2715 3.2715 8.1860 8.1860 9.4800 9.4800 10.0282 10.0282 10.1185 10.1185 10.5745 10.5745 10.7287 10.7287 10.8279 10.8279 11.0006 11.0006 11.2331 11.2331 11.6798 11.6798 11.8371 11.8371 12.0371 12.0371 12.2084 12.2084 12.4657 12.4657 12.6402 12.6402 12.8271 12.8271 13.0506 13.0506 13.2215 13.2215 13.4897 13.4897 13.6520 13.6520 13.9442 13.9442 14.5437 14.5437 15.1237 15.1237 16.3750 16.3750 16.7791 16.7791 17.0391 17.0391 17.5133 17.5133 17.9316 17.9316 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 0.0952 0.0952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 3712 PWs) bands (ev): -12.5042 -12.5042 -12.3317 -12.3317 0.4117 0.4117 0.6091 0.6091 2.1355 2.1355 2.1614 2.1614 3.1142 3.1142 3.2051 3.2051 8.6499 8.6499 9.2699 9.2699 10.4382 10.4382 10.4625 10.4625 10.6189 10.6189 10.7574 10.7574 11.0792 11.0792 11.1493 11.1493 11.3794 11.3794 11.4457 11.4457 11.8199 11.8199 11.8511 11.8511 12.1954 12.1954 12.2145 12.2145 12.2420 12.2420 12.4595 12.4595 12.9381 12.9381 13.0207 13.0207 13.2902 13.2902 13.3456 13.3456 13.6587 13.6587 13.9193 13.9193 15.5666 15.5666 16.6449 16.6449 17.0767 17.0767 17.1843 17.1843 17.6828 17.6828 18.2336 18.2336 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 3718 PWs) bands (ev): -12.4443 -12.4443 -12.3921 -12.3921 0.4156 0.4156 0.5684 0.5684 1.9451 1.9451 2.4345 2.4345 2.9847 2.9847 3.3277 3.3277 8.9704 8.9704 9.4189 9.4189 10.3393 10.3393 10.5049 10.5049 10.6466 10.6466 10.7673 10.7673 10.9336 10.9336 11.1020 11.1020 11.1968 11.1968 11.4732 11.4732 11.5435 11.5435 11.8350 11.8350 12.0423 12.0423 12.2350 12.2350 12.4107 12.4107 12.4832 12.4832 12.6715 12.6715 13.1486 13.1486 13.1651 13.1651 13.3304 13.3304 13.7006 13.7006 13.8812 13.8812 15.4452 15.4452 16.6104 16.6104 16.9688 16.9688 17.8736 17.8736 18.0832 18.0833 18.4659 18.4770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 3701 PWs) bands (ev): -12.5241 -12.5241 -12.3114 -12.3114 0.3742 0.3742 0.6326 0.6326 1.8971 1.8971 2.5733 2.5733 2.8554 2.8554 3.3389 3.3389 8.4799 8.4799 9.8428 9.8428 10.0886 10.0886 10.2719 10.2719 10.5222 10.5222 10.7262 10.7262 10.8611 10.8611 10.9662 10.9662 11.2432 11.2432 11.4948 11.4948 11.5714 11.5714 11.8253 11.8253 12.0517 12.0517 12.3438 12.3438 12.4623 12.4623 12.7850 12.7850 12.8488 12.8488 13.1284 13.1284 13.3972 13.3972 13.4920 13.4920 13.8807 13.8807 14.5923 14.5923 15.1162 15.1162 16.6864 16.6864 16.8891 16.8891 17.3092 17.3092 17.7773 17.7773 18.2796 18.2796 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 0.1543 0.1543 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 3710 PWs) bands (ev): -12.5673 -12.5673 -12.2673 -12.2673 0.3507 0.3507 0.7134 0.7134 1.9586 1.9586 2.3984 2.3984 2.9392 2.9392 3.2715 3.2715 8.1860 8.1860 9.4800 9.4800 10.0282 10.0282 10.1185 10.1185 10.5745 10.5745 10.7287 10.7287 10.8279 10.8279 11.0006 11.0006 11.2331 11.2331 11.6798 11.6798 11.8371 11.8371 12.0371 12.0371 12.2084 12.2084 12.4657 12.4657 12.6402 12.6402 12.8271 12.8271 13.0506 13.0506 13.2215 13.2215 13.4897 13.4897 13.6520 13.6520 13.9442 13.9442 14.5437 14.5437 15.1237 15.1237 16.3750 16.3750 16.7791 16.7791 17.0391 17.0391 17.5133 17.5133 17.9316 17.9316 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 0.0952 0.0952 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0000 ( 3711 PWs) bands (ev): -12.6002 -12.6002 -12.2333 -12.2333 0.3211 0.3211 0.7871 0.7871 1.9330 1.9330 2.4197 2.4197 2.8909 2.8909 3.2716 3.2716 7.9224 7.9224 9.6438 9.6438 9.7566 9.7566 9.8886 9.8886 10.5296 10.5296 10.5733 10.5733 10.7586 10.7586 10.9097 10.9097 11.1775 11.1775 11.6887 11.6887 12.0454 12.0454 12.1470 12.1470 12.4289 12.4289 12.7128 12.7128 12.8204 12.8204 12.9825 12.9825 13.1647 13.1647 13.4254 13.4254 13.6019 13.6019 13.9073 13.9073 14.1385 14.1385 14.6373 14.6373 14.8669 14.8669 16.3517 16.3517 16.4765 16.4765 17.0617 17.0617 17.2411 17.2411 17.8002 17.8002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 3727 PWs) bands (ev): -12.4873 -12.4873 -12.3488 -12.3488 0.3846 0.3846 0.6075 0.6075 1.9080 1.9080 2.5370 2.5370 2.8909 2.8909 3.3502 3.3502 8.7702 8.7702 9.5489 9.5489 10.2474 10.2474 10.4163 10.4163 10.6065 10.6065 10.7303 10.7303 10.8352 10.8352 11.0603 11.0603 11.1283 11.1283 11.4513 11.4513 11.6891 11.6891 11.7855 11.7855 12.1012 12.1012 12.2992 12.2992 12.4052 12.4052 12.6610 12.6610 12.8035 12.8035 13.1184 13.1184 13.2983 13.2983 13.4595 13.4595 13.7482 13.7482 14.1985 14.1985 15.2402 15.2402 16.1696 16.1696 17.3272 17.3272 17.3989 17.3989 18.0431 18.0431 18.2843 18.2843 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 3701 PWs) bands (ev): -12.5241 -12.5241 -12.3114 -12.3114 0.3742 0.3742 0.6326 0.6326 1.8971 1.8971 2.5733 2.5733 2.8554 2.8554 3.3389 3.3389 8.4799 8.4799 9.8428 9.8428 10.0885 10.0885 10.2719 10.2719 10.5222 10.5222 10.7262 10.7262 10.8611 10.8611 10.9662 10.9662 11.2432 11.2432 11.4948 11.4948 11.5714 11.5714 11.8253 11.8253 12.0517 12.0517 12.3438 12.3438 12.4623 12.4623 12.7850 12.7850 12.8488 12.8488 13.1284 13.1284 13.3972 13.3972 13.4920 13.4920 13.8807 13.8807 14.5923 14.5923 15.1162 15.1162 16.6864 16.6864 16.8891 16.8891 17.3092 17.3092 17.7773 17.7773 18.2797 18.2797 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 0.1544 0.1544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 3727 PWs) bands (ev): -12.4873 -12.4873 -12.3488 -12.3488 0.3846 0.3846 0.6075 0.6075 1.9080 1.9080 2.5370 2.5370 2.8909 2.8909 3.3502 3.3502 8.7702 8.7702 9.5489 9.5489 10.2474 10.2474 10.4163 10.4163 10.6065 10.6065 10.7303 10.7303 10.8352 10.8352 11.0603 11.0603 11.1283 11.1283 11.4513 11.4513 11.6891 11.6891 11.7855 11.7855 12.1012 12.1012 12.2992 12.2992 12.4052 12.4052 12.6610 12.6610 12.8035 12.8035 13.1184 13.1184 13.2983 13.2983 13.4595 13.4595 13.7482 13.7482 14.1985 14.1985 15.2402 15.2402 16.1696 16.1696 17.3272 17.3272 17.3989 17.3989 18.0431 18.0431 18.2843 18.2844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 3718 PWs) bands (ev): -12.4443 -12.4443 -12.3921 -12.3921 0.4156 0.4156 0.5684 0.5684 1.9451 1.9451 2.4345 2.4345 2.9847 2.9847 3.3277 3.3277 8.9704 8.9704 9.4189 9.4189 10.3393 10.3393 10.5049 10.5049 10.6466 10.6466 10.7673 10.7673 10.9336 10.9336 11.1020 11.1020 11.1968 11.1968 11.4732 11.4732 11.5435 11.5435 11.8350 11.8350 12.0423 12.0423 12.2350 12.2350 12.4107 12.4107 12.4832 12.4832 12.6715 12.6715 13.1486 13.1486 13.1651 13.1651 13.3304 13.3304 13.7006 13.7006 13.8812 13.8812 15.4452 15.4452 16.6104 16.6104 16.9688 16.9688 17.8736 17.8736 18.0832 18.0833 18.4628 18.4767 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 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 15.0931 ev ! total energy = -386.58713994 Ry Harris-Foulkes estimate = -386.58713994 Ry estimated scf accuracy < 1.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 44.56373656 Ry hartree contribution = 35.18361141 Ry xc contribution = -135.88061091 Ry ewald contribution = -330.45359007 Ry smearing contrib. (-TS) = -0.00028692 Ry convergence has been achieved in 13 iterations Writing output data file BaPt2.save init_run : 1.52s CPU 1.63s WALL ( 1 calls) electrons : 52.11s CPU 54.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 1.17s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 42.80s CPU 43.46s WALL ( 13 calls) sum_band : 7.49s CPU 8.31s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.09s CPU 0.09s WALL ( 14 calls) newd : 1.72s CPU 2.60s WALL ( 14 calls) mix_rho : 0.06s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 513 calls) cegterg : 41.18s CPU 41.78s WALL ( 247 calls) Called by sum_band: sum_band:bec : 1.76s CPU 1.72s WALL ( 247 calls) addusdens : 0.72s CPU 1.49s WALL ( 13 calls) Called by *egterg: h_psi : 26.52s CPU 26.94s WALL ( 1054 calls) s_psi : 1.98s CPU 2.06s WALL ( 1054 calls) g_psi : 0.05s CPU 0.04s WALL ( 788 calls) cdiaghg : 10.52s CPU 10.44s WALL ( 1035 calls) cegterg:over : 1.20s CPU 1.24s WALL ( 788 calls) cegterg:upda : 0.78s CPU 0.90s WALL ( 788 calls) cegterg:last : 0.32s CPU 0.34s WALL ( 256 calls) cdiaghg:chol : 0.62s CPU 0.61s WALL ( 1035 calls) cdiaghg:inve : 0.47s CPU 0.42s WALL ( 1035 calls) cdiaghg:para : 0.63s CPU 0.75s WALL ( 2070 calls) Called by h_psi: h_psi:vloc : 22.17s CPU 22.61s WALL ( 1054 calls) h_psi:vnl : 4.28s CPU 4.27s WALL ( 1054 calls) add_vuspsi : 2.33s CPU 2.38s WALL ( 1054 calls) General routines calbec : 2.62s CPU 2.51s WALL ( 1301 calls) fft : 0.22s CPU 0.22s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 24.15s CPU 24.53s WALL ( 239496 calls) interpolate : 0.06s CPU 0.07s WALL ( 108 calls) Parallel routines fft_scatter : 8.03s CPU 8.15s WALL ( 240022 calls) PWSCF : 0m56.66s CPU 1m 0.01s WALL This run was terminated on: 14: 2: 0 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=