Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:18: 9 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 23 15 4 1885 935 138 Max 24 16 5 1898 961 151 Sum 1701 1085 293 136213 68363 10231 bravais-lattice index = 14 lattice parameter (alat) = 8.2109 a.u. unit-cell volume = 1430.4691 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 104.00 number of Kohn-Sham states= 124 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 8.210859 celldm(2)= 1.000000 celldm(3)= 2.584120 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 2.584120 ) 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 0.386979 ) 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) F 7.00 18.99840 F( 1.00) Sn 14.00 118.71000 Sn( 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 0.1289930), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1289930), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1289930), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1289930), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1289930), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1289930), 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: 136213 G-vectors FFT dimensions: ( 48, 48, 125) Smooth grid: 68363 G-vectors FFT dimensions: ( 40, 40, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 252, 124) NL pseudopotentials 0.48 Mb ( 126, 250) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1898) G-vector shells 0.01 Mb ( 961) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.91 Mb ( 252, 496) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.95 Mb ( 250, 2, 124) Arrays for rho mixing 0.56 Mb ( 4608, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 103.96374, renormalised to 104.00000 Starting wfc are 120 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 5.5 secs per-process dynamical memory: 56.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 11.7 secs total energy = -841.63551773 Ry Harris-Foulkes estimate = -843.05075916 Ry estimated scf accuracy < 1.81420848 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 4.5 total cpu time spent up to now is 18.9 secs total energy = -841.47179390 Ry Harris-Foulkes estimate = -843.39085696 Ry estimated scf accuracy < 4.58149138 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-03, avg # of iterations = 4.1 total cpu time spent up to now is 25.1 secs total energy = -842.51807635 Ry Harris-Foulkes estimate = -842.57330200 Ry estimated scf accuracy < 0.15483399 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-04, avg # of iterations = 5.0 total cpu time spent up to now is 31.7 secs total energy = -842.52794216 Ry Harris-Foulkes estimate = -842.54043471 Ry estimated scf accuracy < 0.02902594 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-05, avg # of iterations = 5.8 total cpu time spent up to now is 38.8 secs total energy = -842.53421758 Ry Harris-Foulkes estimate = -842.53535610 Ry estimated scf accuracy < 0.00278647 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-06, avg # of iterations = 4.0 total cpu time spent up to now is 44.5 secs total energy = -842.53448890 Ry Harris-Foulkes estimate = -842.53482479 Ry estimated scf accuracy < 0.00071782 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-07, avg # of iterations = 4.2 total cpu time spent up to now is 50.3 secs total energy = -842.53463854 Ry Harris-Foulkes estimate = -842.53464074 Ry estimated scf accuracy < 0.00000967 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.30E-09, avg # of iterations = 3.0 total cpu time spent up to now is 56.5 secs total energy = -842.53464210 Ry Harris-Foulkes estimate = -842.53464316 Ry estimated scf accuracy < 0.00000435 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-09, avg # of iterations = 2.3 total cpu time spent up to now is 61.5 secs total energy = -842.53464258 Ry Harris-Foulkes estimate = -842.53464269 Ry estimated scf accuracy < 0.00000032 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 2.7 total cpu time spent up to now is 66.8 secs total energy = -842.53464267 Ry Harris-Foulkes estimate = -842.53464269 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.04E-11, avg # of iterations = 3.0 total cpu time spent up to now is 71.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8499 PWs) bands (ev): -19.3891 -19.3891 -19.2092 -19.2092 -16.8786 -16.8786 -16.8704 -16.8704 -16.7587 -16.7587 -16.7556 -16.7556 -16.0312 -16.0312 -16.0308 -16.0308 -15.1924 -15.1924 -15.1494 -15.1494 -14.7994 -14.7994 -14.7960 -14.7960 -14.6985 -14.6985 -14.6954 -14.6954 -13.8875 -13.8875 -13.8809 -13.8809 -13.6870 -13.6870 -13.6863 -13.6863 -13.5839 -13.5839 -13.5838 -13.5838 -5.8212 -5.8212 -5.7271 -5.7271 -3.9801 -3.9801 -3.7462 -3.7462 -3.7112 -3.7112 -3.6996 -3.6996 0.0650 0.0650 0.3141 0.3141 0.3524 0.3524 0.3856 0.3856 0.4276 0.4276 0.6585 0.6585 1.7127 1.7127 1.7940 1.7940 2.1484 2.1484 2.1803 2.1803 2.2195 2.2195 2.2440 2.2440 2.2981 2.2981 2.3322 2.3322 2.9796 2.9796 3.0117 3.0117 3.0240 3.0240 3.1056 3.1056 3.1407 3.1407 3.1772 3.1772 3.3553 3.3553 3.3911 3.3911 3.8139 3.8139 3.9021 3.9021 4.0617 4.0617 5.0788 5.0788 10.0255 10.0255 11.1435 11.1435 11.4099 11.4099 11.4909 11.4909 12.0714 12.0714 12.2985 12.2985 12.3449 12.3449 12.9227 12.9227 13.1409 13.1410 13.1598 13.1598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1290 ( 8572 PWs) bands (ev): -19.3891 -19.3891 -19.2093 -19.2093 -16.8767 -16.8767 -16.8724 -16.8724 -16.7586 -16.7586 -16.7557 -16.7557 -16.0320 -16.0320 -16.0300 -16.0300 -15.1925 -15.1925 -15.1494 -15.1494 -14.7993 -14.7993 -14.7961 -14.7961 -14.7008 -14.7008 -14.6933 -14.6933 -13.8875 -13.8875 -13.8809 -13.8809 -13.6870 -13.6870 -13.6864 -13.6864 -13.5852 -13.5852 -13.5826 -13.5826 -5.8212 -5.8212 -5.7272 -5.7272 -3.9800 -3.9800 -3.7458 -3.7458 -3.7117 -3.7117 -3.6998 -3.6998 0.0536 0.0536 0.3133 0.3133 0.3534 0.3534 0.3890 0.3890 0.4245 0.4245 0.6950 0.6950 1.6325 1.6325 1.8471 1.8471 2.1089 2.1089 2.2183 2.2183 2.2248 2.2248 2.2419 2.2419 2.2989 2.2989 2.3340 2.3340 2.9665 2.9665 2.9815 2.9815 3.0064 3.0064 3.1054 3.1054 3.1374 3.1374 3.1744 3.1744 3.3592 3.3592 3.3939 3.3939 3.8105 3.8105 3.9021 3.9021 4.2204 4.2204 4.9727 4.9727 10.0777 10.0777 11.1418 11.1418 11.2296 11.2296 11.4100 11.4100 12.1124 12.1124 12.3324 12.3324 12.3737 12.3737 13.1121 13.1121 13.1409 13.1409 13.5825 13.5825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8533 PWs) bands (ev): -19.3470 -19.3470 -19.1991 -19.1991 -16.8525 -16.8525 -16.8489 -16.8489 -16.7439 -16.7439 -16.7241 -16.7241 -16.0471 -16.0471 -16.0344 -16.0344 -15.2138 -15.2138 -15.1817 -15.1817 -14.8609 -14.8609 -14.7970 -14.7970 -14.7100 -14.7100 -14.6584 -14.6584 -13.8935 -13.8935 -13.8718 -13.8718 -13.7765 -13.7765 -13.6949 -13.6949 -13.5997 -13.5997 -13.5726 -13.5726 -5.8260 -5.8260 -5.7335 -5.7335 -3.9428 -3.9428 -3.8178 -3.8178 -3.7309 -3.7309 -3.7010 -3.7010 -0.5462 -0.5462 -0.3990 -0.3990 0.3999 0.3999 0.4244 0.4244 1.0151 1.0151 1.4357 1.4357 1.7934 1.7934 1.8530 1.8530 2.0240 2.0240 2.0688 2.0688 2.1711 2.1711 2.2479 2.2479 2.3237 2.3237 2.3610 2.3610 2.8368 2.8368 3.0178 3.0178 3.0339 3.0339 3.0888 3.0888 3.1659 3.1659 3.2602 3.2602 3.3704 3.3704 3.5929 3.5929 3.6445 3.6445 3.8004 3.8004 4.3924 4.3924 5.1817 5.1817 9.9085 9.9085 10.4127 10.4127 11.4407 11.4407 12.0101 12.0101 12.2413 12.2413 12.5093 12.5093 12.7063 12.7063 12.8598 12.8598 13.1745 13.1745 13.3320 13.3321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1290 ( 8528 PWs) bands (ev): -19.3470 -19.3470 -19.1991 -19.1991 -16.8518 -16.8518 -16.8495 -16.8495 -16.7440 -16.7440 -16.7240 -16.7240 -16.0472 -16.0472 -16.0342 -16.0342 -15.2138 -15.2138 -15.1817 -15.1817 -14.8609 -14.8609 -14.7970 -14.7970 -14.7101 -14.7101 -14.6583 -14.6583 -13.8935 -13.8935 -13.8718 -13.8718 -13.7765 -13.7765 -13.6949 -13.6949 -13.5997 -13.5997 -13.5726 -13.5726 -5.8260 -5.8260 -5.7335 -5.7335 -3.9429 -3.9429 -3.8176 -3.8176 -3.7309 -3.7309 -3.7011 -3.7011 -0.5533 -0.5533 -0.3890 -0.3890 0.3948 0.3948 0.4300 0.4300 1.0076 1.0076 1.4401 1.4401 1.7794 1.7794 1.8709 1.8709 2.0209 2.0209 2.0773 2.0773 2.1698 2.1698 2.2497 2.2497 2.3211 2.3211 2.3632 2.3632 2.7810 2.7810 3.0169 3.0169 3.0346 3.0346 3.0860 3.0860 3.1688 3.1688 3.2866 3.2866 3.3733 3.3733 3.6178 3.6178 3.6578 3.6578 3.8028 3.8028 4.3883 4.3883 5.1596 5.1596 9.8710 9.8710 10.4223 10.4223 11.4372 11.4372 12.0582 12.0582 12.3501 12.3501 12.4510 12.4510 12.6738 12.6738 12.8774 12.8774 13.1965 13.1965 13.3166 13.3166 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8570 PWs) bands (ev): -19.2585 -19.2585 -19.2004 -19.2004 -16.8412 -16.8412 -16.8389 -16.8389 -16.6697 -16.6697 -16.6544 -16.6544 -16.0659 -16.0659 -16.0571 -16.0571 -15.2452 -15.2452 -15.2347 -15.2347 -14.8942 -14.8942 -14.8448 -14.8448 -14.6963 -14.6963 -14.6672 -14.6672 -13.8965 -13.8965 -13.8722 -13.8722 -13.8404 -13.8404 -13.7675 -13.7675 -13.5974 -13.5974 -13.5874 -13.5874 -5.8125 -5.8125 -5.7682 -5.7682 -3.8882 -3.8882 -3.8253 -3.8253 -3.8148 -3.8148 -3.7487 -3.7487 -0.9547 -0.9547 -0.9052 -0.9052 0.4835 0.4835 0.4870 0.4870 1.4121 1.4121 1.6037 1.6037 1.7900 1.7900 1.8775 1.8775 1.9165 1.9165 2.0029 2.0029 2.0882 2.0882 2.1267 2.1267 2.5637 2.5637 2.6494 2.6494 2.9740 2.9740 2.9777 2.9777 3.0250 3.0250 3.0532 3.0532 3.3096 3.3096 3.3919 3.3919 3.4592 3.4592 3.6141 3.6141 3.6624 3.6624 3.7008 3.7008 4.7092 4.7092 5.1081 5.1081 9.4543 9.4543 10.2120 10.2120 11.7963 11.7963 12.0461 12.0461 12.4655 12.4655 12.6653 12.6653 13.0373 13.0373 13.0694 13.0694 13.3090 13.3090 13.3447 13.3447 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1290 ( 8556 PWs) bands (ev): -19.2585 -19.2585 -19.2004 -19.2004 -16.8415 -16.8415 -16.8386 -16.8386 -16.6697 -16.6697 -16.6543 -16.6543 -16.0660 -16.0660 -16.0570 -16.0570 -15.2452 -15.2452 -15.2347 -15.2347 -14.8942 -14.8942 -14.8448 -14.8448 -14.6963 -14.6963 -14.6671 -14.6671 -13.8965 -13.8965 -13.8722 -13.8722 -13.8404 -13.8404 -13.7675 -13.7675 -13.5975 -13.5975 -13.5873 -13.5873 -5.8125 -5.8125 -5.7682 -5.7682 -3.8883 -3.8883 -3.8253 -3.8253 -3.8147 -3.8147 -3.7486 -3.7486 -0.9549 -0.9549 -0.9057 -0.9057 0.4759 0.4759 0.4946 0.4946 1.4237 1.4237 1.6054 1.6054 1.8194 1.8194 1.8500 1.8500 1.9247 1.9247 1.9696 1.9696 2.0883 2.0883 2.1284 2.1284 2.5726 2.5726 2.6468 2.6468 2.9677 2.9677 2.9754 2.9754 3.0112 3.0112 3.0738 3.0738 3.3077 3.3077 3.4041 3.4041 3.4609 3.4609 3.6123 3.6123 3.6619 3.6619 3.6961 3.6961 4.7094 4.7094 5.1102 5.1102 9.4270 9.4270 10.1724 10.1724 11.8267 11.8267 12.1158 12.1158 12.5295 12.5295 12.7764 12.7764 12.9431 12.9431 13.0439 13.0439 13.4026 13.4026 13.4394 13.4394 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8515 PWs) bands (ev): -19.3088 -19.3088 -19.1873 -19.1873 -16.8130 -16.8130 -16.8072 -16.8072 -16.7370 -16.7370 -16.7151 -16.7151 -16.0576 -16.0576 -16.0386 -16.0386 -15.2367 -15.2367 -15.2134 -15.2134 -14.8933 -14.8933 -14.8269 -14.8269 -14.7058 -14.7058 -14.6379 -14.6379 -13.8997 -13.8997 -13.8702 -13.8702 -13.8130 -13.8130 -13.7335 -13.7335 -13.6179 -13.6179 -13.5701 -13.5701 -5.8485 -5.8485 -5.7409 -5.7409 -3.9551 -3.9551 -3.8545 -3.8545 -3.8119 -3.8119 -3.6682 -3.6682 -1.0010 -1.0010 -0.9155 -0.9155 0.8389 0.8389 0.8755 0.8755 1.1567 1.1567 1.5635 1.5635 1.7477 1.7477 1.8708 1.8708 1.9791 1.9791 2.0209 2.0209 2.2190 2.2190 2.2400 2.2400 2.3886 2.3886 2.4098 2.4098 2.7222 2.7222 3.0380 3.0380 3.0569 3.0569 3.1247 3.1247 3.2004 3.2004 3.4152 3.4152 3.4331 3.4331 3.4620 3.4620 3.6650 3.6650 3.8171 3.8171 4.5583 4.5583 5.2806 5.2806 9.9918 9.9918 10.3403 10.3403 10.7435 10.7435 11.6223 11.6223 12.3706 12.3706 12.5840 12.5840 12.8103 12.8103 13.1559 13.1559 13.2538 13.2538 13.5344 13.5344 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1290 ( 8524 PWs) bands (ev): -19.3088 -19.3088 -19.1873 -19.1873 -16.8130 -16.8130 -16.8072 -16.8072 -16.7369 -16.7369 -16.7151 -16.7151 -16.0577 -16.0577 -16.0385 -16.0385 -15.2367 -15.2367 -15.2134 -15.2134 -14.8933 -14.8933 -14.8270 -14.8270 -14.7059 -14.7059 -14.6378 -14.6378 -13.8997 -13.8997 -13.8702 -13.8702 -13.8130 -13.8130 -13.7335 -13.7335 -13.6179 -13.6179 -13.5701 -13.5701 -5.8486 -5.8486 -5.7409 -5.7409 -3.9553 -3.9553 -3.8544 -3.8544 -3.8118 -3.8118 -3.6681 -3.6681 -1.0036 -1.0036 -0.9119 -0.9119 0.8355 0.8355 0.8790 0.8790 1.1410 1.1410 1.5801 1.5801 1.7550 1.7550 1.8746 1.8746 1.9613 1.9613 2.0419 2.0419 2.2137 2.2137 2.2379 2.2379 2.3880 2.3880 2.4103 2.4103 2.6652 2.6652 3.0502 3.0502 3.0842 3.0842 3.1273 3.1273 3.2016 3.2016 3.4216 3.4216 3.4546 3.4546 3.4673 3.4673 3.6597 3.6597 3.8176 3.8176 4.5300 4.5300 5.2822 5.2822 9.9661 9.9661 10.3378 10.3378 10.7298 10.7298 11.6730 11.6730 12.5008 12.5008 12.5792 12.5792 12.8007 12.8007 13.0927 13.0927 13.1988 13.1988 13.6148 13.6148 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8535 PWs) bands (ev): -19.2302 -19.2302 -19.1827 -19.1827 -16.7912 -16.7912 -16.7763 -16.7763 -16.6744 -16.6744 -16.6590 -16.6590 -16.0738 -16.0738 -16.0564 -16.0564 -15.2723 -15.2723 -15.2648 -15.2648 -14.9282 -14.9282 -14.8682 -14.8682 -14.7076 -14.7076 -14.6369 -14.6369 -13.9166 -13.9166 -13.8880 -13.8880 -13.8463 -13.8463 -13.7770 -13.7770 -13.6401 -13.6401 -13.5825 -13.5825 -5.8644 -5.8644 -5.7742 -5.7742 -3.9937 -3.9937 -3.9101 -3.9101 -3.8182 -3.8182 -3.7235 -3.7235 -1.4070 -1.4070 -1.3748 -1.3748 1.1051 1.1051 1.1181 1.1181 1.4861 1.4861 1.6510 1.6510 1.6947 1.6947 1.7927 1.7927 1.8264 1.8264 1.9027 1.9027 2.3377 2.3377 2.3810 2.3810 2.4973 2.4973 2.6203 2.6203 2.9185 2.9185 3.0506 3.0506 3.0768 3.0768 3.2109 3.2109 3.3326 3.3326 3.3985 3.3985 3.4529 3.4529 3.5892 3.5892 3.6571 3.6571 3.7115 3.7115 4.8598 4.8598 5.2297 5.2297 9.5477 9.5477 10.1868 10.1868 10.7088 10.7088 11.4345 11.4345 12.2738 12.2738 12.5952 12.5952 13.0801 13.0801 13.3510 13.3510 13.4645 13.4645 13.5210 13.5210 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1290 ( 8560 PWs) bands (ev): -19.2302 -19.2302 -19.1827 -19.1827 -16.7912 -16.7912 -16.7763 -16.7763 -16.6745 -16.6745 -16.6590 -16.6590 -16.0739 -16.0739 -16.0564 -16.0564 -15.2723 -15.2723 -15.2648 -15.2648 -14.9282 -14.9282 -14.8682 -14.8682 -14.7077 -14.7077 -14.6369 -14.6369 -13.9166 -13.9166 -13.8880 -13.8880 -13.8463 -13.8463 -13.7770 -13.7770 -13.6401 -13.6401 -13.5825 -13.5825 -5.8644 -5.8644 -5.7742 -5.7742 -3.9939 -3.9939 -3.9102 -3.9102 -3.8181 -3.8181 -3.7233 -3.7233 -1.4065 -1.4065 -1.3762 -1.3762 1.1038 1.1038 1.1214 1.1214 1.4695 1.4695 1.6631 1.6631 1.7150 1.7150 1.7916 1.7916 1.8372 1.8372 1.8871 1.8871 2.3195 2.3195 2.3863 2.3863 2.5018 2.5018 2.6157 2.6157 2.8857 2.8857 3.0461 3.0461 3.1164 3.1164 3.2157 3.2157 3.3331 3.3331 3.4029 3.4029 3.4621 3.4621 3.5844 3.5844 3.6464 3.6464 3.7096 3.7096 4.8557 4.8557 5.2302 5.2302 9.5368 9.5368 10.1768 10.1768 10.6999 10.6999 11.4097 11.4097 12.3335 12.3335 12.7880 12.7880 13.0454 13.0454 13.2136 13.2136 13.4440 13.4440 13.5555 13.5555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8509 PWs) bands (ev): -19.1775 -19.1775 -19.1590 -19.1590 -16.6917 -16.6917 -16.6869 -16.6869 -16.6783 -16.6783 -16.6602 -16.6602 -16.0838 -16.0838 -16.0692 -16.0692 -15.3164 -15.3164 -15.3136 -15.3136 -14.9658 -14.9658 -14.9144 -14.9144 -14.6968 -14.6968 -14.6421 -14.6421 -13.9469 -13.9469 -13.9451 -13.9451 -13.8247 -13.8247 -13.7892 -13.7892 -13.6601 -13.6601 -13.6212 -13.6212 -5.8991 -5.8991 -5.8311 -5.8311 -4.0825 -4.0825 -4.0144 -4.0144 -3.8322 -3.8322 -3.7852 -3.7852 -1.8512 -1.8512 -1.8387 -1.8387 1.5376 1.5376 1.5558 1.5558 1.7197 1.7197 1.7528 1.7528 1.7749 1.7749 1.8590 1.8590 1.8777 1.8777 1.8949 1.8949 2.4548 2.4548 2.5261 2.5261 2.6291 2.6291 2.6359 2.6359 3.0422 3.0422 3.1014 3.1014 3.1682 3.1682 3.2877 3.2877 3.3483 3.3483 3.4105 3.4105 3.5208 3.5208 3.5848 3.5848 3.6383 3.6383 3.6964 3.6964 5.1320 5.1320 5.3222 5.3222 9.1921 9.1921 9.4226 9.4226 10.6339 10.6339 11.4122 11.4122 11.8893 11.8893 12.3679 12.3679 12.7346 12.7346 13.0290 13.0290 13.2211 13.2211 13.2641 13.2641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1290 ( 8539 PWs) bands (ev): -19.1775 -19.1775 -19.1590 -19.1590 -16.6917 -16.6917 -16.6869 -16.6869 -16.6783 -16.6783 -16.6602 -16.6602 -16.0838 -16.0838 -16.0692 -16.0692 -15.3164 -15.3164 -15.3136 -15.3136 -14.9658 -14.9658 -14.9145 -14.9145 -14.6968 -14.6968 -14.6421 -14.6421 -13.9469 -13.9469 -13.9451 -13.9451 -13.8247 -13.8247 -13.7892 -13.7892 -13.6601 -13.6601 -13.6212 -13.6212 -5.8991 -5.8991 -5.8311 -5.8311 -4.0826 -4.0826 -4.0145 -4.0145 -3.8322 -3.8322 -3.7848 -3.7848 -1.8513 -1.8513 -1.8404 -1.8404 1.5576 1.5576 1.5765 1.5765 1.6538 1.6538 1.7554 1.7554 1.8185 1.8185 1.8573 1.8573 1.8777 1.8777 1.8978 1.8978 2.4410 2.4410 2.5076 2.5076 2.6282 2.6282 2.6368 2.6368 3.0051 3.0051 3.1506 3.1506 3.1560 3.1560 3.3095 3.3095 3.3534 3.3534 3.4159 3.4159 3.5222 3.5222 3.5781 3.5781 3.6225 3.6225 3.6928 3.6928 5.1343 5.1343 5.3218 5.3218 9.2009 9.2009 9.4344 9.4344 10.5981 10.5981 11.3518 11.3518 11.8070 11.8070 12.3797 12.3797 12.8611 12.8611 12.9971 12.9971 13.4618 13.4618 13.5482 13.5482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.4436 ev ! total energy = -842.53464267 Ry Harris-Foulkes estimate = -842.53464268 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -370.70192825 Ry hartree contribution = 251.86413635 Ry xc contribution = -214.02573178 Ry ewald contribution = -509.67111900 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaSnF4.save init_run : 1.78s CPU 1.88s WALL ( 1 calls) electrons : 65.47s CPU 66.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.44s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 56.75s CPU 57.37s WALL ( 11 calls) sum_band : 7.57s CPU 7.74s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 1.10s CPU 1.11s WALL ( 12 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.10s WALL ( 276 calls) cegterg : 55.75s CPU 56.29s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.81s CPU 0.81s WALL ( 132 calls) addusdens : 0.64s CPU 0.64s WALL ( 11 calls) Called by *egterg: h_psi : 31.90s CPU 32.44s WALL ( 675 calls) s_psi : 2.04s CPU 2.04s WALL ( 675 calls) g_psi : 0.04s CPU 0.04s WALL ( 531 calls) cdiaghg : 17.50s CPU 17.50s WALL ( 663 calls) cegterg:over : 2.28s CPU 2.28s WALL ( 531 calls) cegterg:upda : 1.45s CPU 1.44s WALL ( 531 calls) cegterg:last : 0.53s CPU 0.55s WALL ( 132 calls) cdiaghg:chol : 0.86s CPU 0.81s WALL ( 663 calls) cdiaghg:inve : 0.56s CPU 0.60s WALL ( 663 calls) cdiaghg:para : 1.29s CPU 1.22s WALL ( 1326 calls) Called by h_psi: h_psi:vloc : 27.22s CPU 27.70s WALL ( 675 calls) h_psi:vnl : 4.62s CPU 4.68s WALL ( 675 calls) add_vuspsi : 2.32s CPU 2.31s WALL ( 675 calls) General routines calbec : 3.15s CPU 3.24s WALL ( 807 calls) fft : 0.14s CPU 0.14s WALL ( 356 calls) ffts : 0.02s CPU 0.03s WALL ( 92 calls) fftw : 30.98s CPU 31.70s WALL ( 209840 calls) interpolate : 0.05s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 20.88s CPU 21.39s WALL ( 210288 calls) PWSCF : 1m12.32s CPU 1m15.67s WALL This run was terminated on: 23:19:25 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=