Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:12: 2 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 50 35 9 3258 1905 268 Max 51 36 10 3267 1922 276 Sum 3647 2549 701 234907 137657 19599 bravais-lattice index = 14 lattice parameter (alat) = 10.0344 a.u. unit-cell volume = 3066.0237 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 274.0000 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)= 10.034445 celldm(2)= 1.662900 celldm(3)= 1.824859 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 1.662900 0.000000 ) a(3) = ( 0.000000 0.000000 1.824859 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.601359 -0.000000 ) b(3) = ( 0.000000 0.000000 0.547988 ) 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 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 PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Sn 14.00 118.71000 Sn( 1.00) Ca 10.00 40.07800 Ca( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8314501 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9124294 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8314501 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9124294 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8314501 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.9124294 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] 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 =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.8314501 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9124294 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1826625), wk = 0.0444444 k( 3) = ( 0.0000000 0.2004530 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2004530 0.1826625), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1826625), wk = 0.0888889 k( 7) = ( 0.2000000 0.2004530 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2004530 0.1826625), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1826625), wk = 0.0888889 k( 11) = ( 0.4000000 0.2004530 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2004530 0.1826625), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 234907 G-vectors FFT dimensions: ( 54, 90, 100) Smooth grid: 137657 G-vectors FFT dimensions: ( 45, 75, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.21 Mb ( 482, 164) NL pseudopotentials 1.52 Mb ( 241, 412) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.02 Mb ( 3265) G-vector shells 0.01 Mb ( 1658) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.82 Mb ( 482, 656) Each subspace H/S matrix 0.18 Mb ( 109, 109) Each matrix 2.06 Mb ( 412, 2, 164) Arrays for rho mixing 1.19 Mb ( 9720, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 135.90805, renormalised to 136.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 9.1 secs per-process dynamical memory: 77.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.99E-04, avg # of iterations = 10.0 total cpu time spent up to now is 56.0 secs total energy = -1203.70301407 Ry Harris-Foulkes estimate = -1203.78277286 Ry estimated scf accuracy < 0.22398145 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 4.1 total cpu time spent up to now is 71.5 secs total energy = -1203.72036375 Ry Harris-Foulkes estimate = -1203.76624500 Ry estimated scf accuracy < 0.07618935 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-05, avg # of iterations = 3.9 total cpu time spent up to now is 87.3 secs total energy = -1203.74324455 Ry Harris-Foulkes estimate = -1203.75302177 Ry estimated scf accuracy < 0.02430411 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-05, avg # of iterations = 4.9 total cpu time spent up to now is 101.7 secs total energy = -1203.74791175 Ry Harris-Foulkes estimate = -1203.74866710 Ry estimated scf accuracy < 0.00214372 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-06, avg # of iterations = 9.2 total cpu time spent up to now is 124.1 secs total energy = -1203.74849586 Ry Harris-Foulkes estimate = -1203.74851992 Ry estimated scf accuracy < 0.00008030 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-08, avg # of iterations = 3.8 total cpu time spent up to now is 143.0 secs total energy = -1203.74853488 Ry Harris-Foulkes estimate = -1203.74853836 Ry estimated scf accuracy < 0.00001294 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.51E-09, avg # of iterations = 3.8 total cpu time spent up to now is 158.4 secs total energy = -1203.74853725 Ry Harris-Foulkes estimate = -1203.74853846 Ry estimated scf accuracy < 0.00000775 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-09, avg # of iterations = 4.0 total cpu time spent up to now is 171.6 secs total energy = -1203.74853781 Ry Harris-Foulkes estimate = -1203.74853799 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.99E-10, avg # of iterations = 4.3 total cpu time spent up to now is 187.1 secs total energy = -1203.74853791 Ry Harris-Foulkes estimate = -1203.74853792 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-11, avg # of iterations = 4.8 total cpu time spent up to now is 205.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17187 PWs) bands (ev): -33.8521 -33.8521 -33.8520 -33.8520 -33.8478 -33.8478 -33.8478 -33.8478 -20.6430 -20.6430 -20.6337 -20.6337 -20.6269 -20.6269 -20.6175 -20.6175 -15.1312 -15.1312 -15.1307 -15.1307 -15.1124 -15.1124 -15.1122 -15.1122 -14.7634 -14.7634 -14.7618 -14.7618 -14.7492 -14.7492 -14.7483 -14.7483 -14.7437 -14.7437 -14.7432 -14.7432 -14.7273 -14.7273 -14.7259 -14.7259 -13.1446 -13.1446 -13.1440 -13.1440 -13.1427 -13.1427 -13.1420 -13.1420 -13.1353 -13.1353 -13.1344 -13.1344 -13.1342 -13.1342 -13.1331 -13.1331 -12.1100 -12.1100 -12.1099 -12.1099 -12.1093 -12.1093 -12.1090 -12.1090 -12.1077 -12.1077 -12.1068 -12.1068 -12.1062 -12.1062 -12.1057 -12.1057 -12.0981 -12.0981 -12.0979 -12.0979 -12.0977 -12.0977 -12.0972 -12.0972 -7.3330 -7.3330 -7.3031 -7.3031 -7.2842 -7.2842 -7.2390 -7.2390 -5.3892 -5.3892 -5.3832 -5.3832 -5.3447 -5.3447 -5.2899 -5.2899 -5.2276 -5.2276 -5.2058 -5.2058 -5.1942 -5.1942 -5.1710 -5.1710 0.7134 0.7134 1.3372 1.3372 1.4144 1.4144 1.4928 1.4928 5.2234 5.2234 5.3235 5.3235 5.9838 5.9838 6.3015 6.3015 6.3329 6.3329 6.7290 6.7290 6.7919 6.7919 6.9935 6.9935 7.2618 7.2618 7.2732 7.2732 7.3821 7.3821 7.4661 7.4661 7.6928 7.6928 8.2978 8.2978 8.4652 8.4652 8.5820 8.5820 8.6005 8.6005 8.8583 8.8583 8.9318 8.9318 9.1767 9.1767 9.1965 9.1965 9.2071 9.2071 9.5578 9.5578 9.6477 9.6477 9.7084 9.7084 9.9119 9.9120 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1827 ( 17198 PWs) bands (ev): -33.8521 -33.8521 -33.8520 -33.8520 -33.8478 -33.8478 -33.8478 -33.8478 -20.6415 -20.6415 -20.6374 -20.6374 -20.6232 -20.6232 -20.6191 -20.6191 -15.1311 -15.1311 -15.1308 -15.1308 -15.1124 -15.1124 -15.1123 -15.1123 -14.7630 -14.7630 -14.7622 -14.7622 -14.7490 -14.7490 -14.7486 -14.7486 -14.7436 -14.7436 -14.7433 -14.7433 -14.7270 -14.7270 -14.7263 -14.7263 -13.1443 -13.1443 -13.1439 -13.1439 -13.1427 -13.1427 -13.1423 -13.1423 -13.1351 -13.1351 -13.1347 -13.1347 -13.1340 -13.1340 -13.1334 -13.1334 -12.1098 -12.1098 -12.1097 -12.1097 -12.1093 -12.1093 -12.1091 -12.1091 -12.1074 -12.1074 -12.1068 -12.1068 -12.1064 -12.1064 -12.1060 -12.1060 -12.0981 -12.0981 -12.0980 -12.0980 -12.0976 -12.0976 -12.0973 -12.0973 -7.3283 -7.3283 -7.3157 -7.3157 -7.2678 -7.2678 -7.2475 -7.2475 -5.3867 -5.3867 -5.3833 -5.3833 -5.3322 -5.3322 -5.3041 -5.3041 -5.2238 -5.2238 -5.2136 -5.2136 -5.1872 -5.1872 -5.1766 -5.1766 0.8465 0.8465 1.1416 1.1416 1.4612 1.4612 1.4855 1.4855 5.3782 5.3782 5.7156 5.7156 5.8841 5.8841 6.0634 6.0634 6.2330 6.2330 6.5600 6.5600 6.7488 6.7488 6.7825 6.7825 7.1644 7.1644 7.1755 7.1755 7.3450 7.3450 7.4025 7.4025 8.0196 8.0196 8.3694 8.3694 8.5474 8.5474 8.6870 8.6870 8.8217 8.8217 8.8427 8.8427 8.8887 8.8887 9.0679 9.0679 9.1051 9.1051 9.2156 9.2156 9.4384 9.4384 9.5509 9.5509 9.7241 9.7241 10.0072 10.0073 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2005-0.0000 ( 17181 PWs) bands (ev): -33.8521 -33.8521 -33.8520 -33.8520 -33.8478 -33.8478 -33.8478 -33.8478 -20.6407 -20.6407 -20.6360 -20.6360 -20.6246 -20.6246 -20.6199 -20.6199 -15.1311 -15.1311 -15.1309 -15.1309 -15.1123 -15.1123 -15.1122 -15.1122 -14.7631 -14.7631 -14.7623 -14.7623 -14.7490 -14.7490 -14.7486 -14.7486 -14.7435 -14.7435 -14.7432 -14.7432 -14.7269 -14.7269 -14.7262 -14.7262 -13.1444 -13.1444 -13.1439 -13.1439 -13.1428 -13.1428 -13.1423 -13.1423 -13.1353 -13.1353 -13.1349 -13.1349 -13.1336 -13.1336 -13.1332 -13.1332 -12.1101 -12.1101 -12.1098 -12.1098 -12.1094 -12.1094 -12.1091 -12.1091 -12.1074 -12.1074 -12.1070 -12.1070 -12.1060 -12.1060 -12.1058 -12.1058 -12.0984 -12.0984 -12.0983 -12.0983 -12.0972 -12.0972 -12.0970 -12.0970 -7.3252 -7.3252 -7.3103 -7.3103 -7.2726 -7.2726 -7.2500 -7.2500 -5.3836 -5.3836 -5.3820 -5.3820 -5.3093 -5.3093 -5.2819 -5.2819 -5.2449 -5.2449 -5.2246 -5.2246 -5.2003 -5.2003 -5.1850 -5.1850 0.8826 0.8826 1.2460 1.2460 1.3681 1.3681 1.4275 1.4275 5.2593 5.2593 5.3558 5.3558 5.7557 5.7557 6.5121 6.5121 6.6177 6.6177 6.7585 6.7585 6.8120 6.8120 6.9645 6.9645 7.0302 7.0302 7.0901 7.0901 7.1524 7.1524 7.3421 7.3421 7.9496 7.9496 8.2553 8.2553 8.6381 8.6381 8.6875 8.6875 8.7187 8.7187 8.9340 8.9340 9.1233 9.1233 9.1448 9.1448 9.1991 9.1991 9.2585 9.2585 9.4486 9.4486 9.4678 9.4678 9.8978 9.8978 9.9584 9.9584 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2005 0.1827 ( 17213 PWs) bands (ev): -33.8521 -33.8521 -33.8520 -33.8520 -33.8478 -33.8478 -33.8478 -33.8478 -20.6398 -20.6398 -20.6376 -20.6376 -20.6230 -20.6230 -20.6208 -20.6208 -15.1311 -15.1311 -15.1310 -15.1310 -15.1123 -15.1123 -15.1122 -15.1122 -14.7629 -14.7629 -14.7625 -14.7625 -14.7489 -14.7489 -14.7487 -14.7487 -14.7435 -14.7435 -14.7433 -14.7433 -14.7268 -14.7268 -14.7264 -14.7264 -13.1441 -13.1441 -13.1438 -13.1438 -13.1428 -13.1428 -13.1425 -13.1425 -13.1352 -13.1352 -13.1350 -13.1350 -13.1336 -13.1336 -13.1334 -13.1334 -12.1099 -12.1099 -12.1098 -12.1098 -12.1092 -12.1092 -12.1090 -12.1090 -12.1072 -12.1072 -12.1070 -12.1070 -12.1062 -12.1062 -12.1061 -12.1061 -12.0984 -12.0984 -12.0983 -12.0983 -12.0972 -12.0972 -12.0971 -12.0971 -7.3218 -7.3218 -7.3144 -7.3144 -7.2666 -7.2666 -7.2554 -7.2554 -5.3793 -5.3793 -5.3783 -5.3783 -5.3062 -5.3062 -5.2917 -5.2917 -5.2428 -5.2428 -5.2335 -5.2335 -5.1940 -5.1940 -5.1874 -5.1874 0.9885 0.9885 1.2015 1.2015 1.3299 1.3299 1.3957 1.3957 5.4251 5.4251 5.4518 5.4518 5.6772 5.6772 6.0370 6.0370 6.6940 6.6940 6.8027 6.8027 6.8586 6.8586 6.9727 6.9727 7.0460 7.0460 7.1082 7.1082 7.2271 7.2271 7.3091 7.3091 7.9824 7.9824 8.2174 8.2174 8.6396 8.6396 8.7283 8.7283 8.7937 8.7937 8.8761 8.8761 8.9679 8.9679 8.9988 8.9988 9.0423 9.0423 9.3020 9.3020 9.4998 9.4998 9.6802 9.6802 9.9929 9.9930 10.0554 10.0556 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 17252 PWs) bands (ev): -33.8516 -33.8516 -33.8516 -33.8516 -33.8482 -33.8482 -33.8482 -33.8482 -20.6410 -20.6410 -20.6317 -20.6317 -20.6280 -20.6280 -20.6186 -20.6186 -15.1296 -15.1296 -15.1294 -15.1294 -15.1145 -15.1145 -15.1143 -15.1143 -14.7625 -14.7625 -14.7616 -14.7616 -14.7515 -14.7515 -14.7506 -14.7506 -14.7409 -14.7409 -14.7401 -14.7401 -14.7281 -14.7281 -14.7271 -14.7271 -13.1451 -13.1451 -13.1444 -13.1444 -13.1437 -13.1437 -13.1416 -13.1416 -13.1354 -13.1354 -13.1346 -13.1346 -13.1342 -13.1342 -13.1335 -13.1335 -12.1102 -12.1102 -12.1101 -12.1101 -12.1096 -12.1096 -12.1090 -12.1090 -12.1080 -12.1080 -12.1070 -12.1070 -12.1066 -12.1066 -12.1062 -12.1062 -12.0979 -12.0979 -12.0975 -12.0975 -12.0974 -12.0974 -12.0972 -12.0972 -7.3307 -7.3307 -7.3014 -7.3014 -7.2912 -7.2912 -7.2497 -7.2497 -5.3940 -5.3940 -5.3819 -5.3819 -5.3272 -5.3272 -5.3086 -5.3086 -5.2463 -5.2463 -5.2310 -5.2310 -5.1916 -5.1916 -5.1719 -5.1719 0.8837 0.8837 1.3988 1.3988 1.4207 1.4207 1.4683 1.4683 5.2727 5.2727 5.5412 5.5412 6.0618 6.0618 6.2983 6.2983 6.3662 6.3662 6.4260 6.4260 6.5306 6.5306 6.7318 6.7318 6.9493 6.9493 7.0495 7.0495 7.0892 7.0892 7.3101 7.3101 8.1575 8.1575 8.4111 8.4111 8.5170 8.5170 8.5568 8.5568 8.7174 8.7174 8.7965 8.7965 9.1759 9.1759 9.2323 9.2323 9.3784 9.3784 9.5191 9.5191 9.5384 9.5384 9.7085 9.7085 9.7305 9.7305 9.8466 9.8466 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000-0.0000 0.1827 ( 17210 PWs) bands (ev): -33.8516 -33.8516 -33.8516 -33.8516 -33.8482 -33.8482 -33.8482 -33.8482 -20.6396 -20.6396 -20.6357 -20.6357 -20.6239 -20.6239 -20.6200 -20.6200 -15.1296 -15.1296 -15.1293 -15.1293 -15.1144 -15.1144 -15.1143 -15.1143 -14.7624 -14.7624 -14.7616 -14.7616 -14.7514 -14.7514 -14.7507 -14.7507 -14.7408 -14.7408 -14.7402 -14.7402 -14.7279 -14.7279 -14.7273 -14.7273 -13.1449 -13.1449 -13.1440 -13.1440 -13.1437 -13.1437 -13.1420 -13.1420 -13.1353 -13.1353 -13.1348 -13.1348 -13.1341 -13.1341 -13.1337 -13.1337 -12.1102 -12.1102 -12.1100 -12.1100 -12.1094 -12.1094 -12.1091 -12.1091 -12.1079 -12.1079 -12.1072 -12.1072 -12.1067 -12.1067 -12.1064 -12.1064 -12.0979 -12.0979 -12.0976 -12.0976 -12.0975 -12.0975 -12.0973 -12.0973 -7.3265 -7.3265 -7.3148 -7.3148 -7.2748 -7.2748 -7.2570 -7.2570 -5.3885 -5.3885 -5.3818 -5.3818 -5.3279 -5.3279 -5.3160 -5.3160 -5.2493 -5.2493 -5.2246 -5.2246 -5.1911 -5.1911 -5.1743 -5.1743 0.9941 0.9941 1.2348 1.2348 1.4585 1.4585 1.4690 1.4690 5.4759 5.4759 5.7302 5.7302 5.9625 5.9625 6.1164 6.1164 6.1863 6.1863 6.4563 6.4563 6.5255 6.5255 6.5876 6.5876 6.9076 6.9076 7.0132 7.0132 7.1820 7.1820 7.3330 7.3330 8.2304 8.2304 8.3455 8.3455 8.3960 8.3960 8.5383 8.5383 8.8041 8.8041 8.8551 8.8551 9.0478 9.0478 9.0870 9.0870 9.5188 9.5189 9.5588 9.5588 9.6134 9.6134 9.7174 9.7174 9.8135 9.8135 9.9876 9.9876 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2005-0.0000 ( 17211 PWs) bands (ev): -33.8516 -33.8516 -33.8516 -33.8516 -33.8482 -33.8482 -33.8482 -33.8482 -20.6387 -20.6387 -20.6340 -20.6340 -20.6257 -20.6257 -20.6210 -20.6210 -15.1297 -15.1297 -15.1293 -15.1293 -15.1146 -15.1146 -15.1140 -15.1140 -14.7624 -14.7624 -14.7618 -14.7618 -14.7514 -14.7514 -14.7507 -14.7507 -14.7408 -14.7408 -14.7402 -14.7402 -14.7279 -14.7279 -14.7273 -14.7273 -13.1448 -13.1448 -13.1443 -13.1443 -13.1439 -13.1439 -13.1418 -13.1418 -13.1354 -13.1354 -13.1350 -13.1350 -13.1339 -13.1339 -13.1336 -13.1336 -12.1104 -12.1104 -12.1100 -12.1100 -12.1098 -12.1098 -12.1090 -12.1090 -12.1077 -12.1077 -12.1072 -12.1072 -12.1065 -12.1065 -12.1063 -12.1063 -12.0981 -12.0981 -12.0980 -12.0980 -12.0972 -12.0972 -12.0969 -12.0969 -7.3231 -7.3231 -7.3084 -7.3084 -7.2805 -7.2805 -7.2598 -7.2598 -5.3857 -5.3857 -5.3762 -5.3762 -5.3096 -5.3096 -5.2987 -5.2987 -5.2579 -5.2579 -5.2240 -5.2240 -5.2154 -5.2154 -5.1904 -5.1904 1.0165 1.0165 1.2901 1.2901 1.4130 1.4130 1.4384 1.4384 5.4386 5.4386 5.4773 5.4773 5.7453 5.7453 6.1045 6.1045 6.4352 6.4352 6.6337 6.6337 6.7470 6.7470 6.8688 6.8688 6.9500 6.9500 6.9849 6.9849 7.0578 7.0578 7.1778 7.1778 8.2977 8.2977 8.4397 8.4397 8.4523 8.4523 8.5587 8.5587 8.7967 8.7967 8.8446 8.8446 9.0458 9.0458 9.0836 9.0836 9.3440 9.3440 9.3817 9.3817 9.4697 9.4697 9.6489 9.6489 9.7351 9.7351 10.0228 10.0228 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2000 0.2005 0.1827 ( 17199 PWs) bands (ev): -33.8516 -33.8516 -33.8516 -33.8516 -33.8482 -33.8482 -33.8482 -33.8482 -20.6378 -20.6378 -20.6356 -20.6356 -20.6240 -20.6240 -20.6218 -20.6218 -15.1296 -15.1296 -15.1294 -15.1294 -15.1145 -15.1145 -15.1142 -15.1142 -14.7623 -14.7623 -14.7618 -14.7618 -14.7512 -14.7512 -14.7508 -14.7508 -14.7407 -14.7407 -14.7403 -14.7403 -14.7278 -14.7278 -14.7275 -14.7275 -13.1447 -13.1447 -13.1442 -13.1442 -13.1435 -13.1435 -13.1422 -13.1422 -13.1353 -13.1353 -13.1350 -13.1350 -13.1339 -13.1339 -13.1337 -13.1337 -12.1103 -12.1103 -12.1100 -12.1100 -12.1094 -12.1094 -12.1091 -12.1091 -12.1075 -12.1075 -12.1072 -12.1072 -12.1066 -12.1066 -12.1065 -12.1065 -12.0981 -12.0981 -12.0980 -12.0980 -12.0971 -12.0971 -12.0970 -12.0970 -7.3200 -7.3200 -7.3129 -7.3129 -7.2746 -7.2746 -7.2645 -7.2645 -5.3814 -5.3814 -5.3763 -5.3763 -5.3106 -5.3106 -5.3016 -5.3016 -5.2578 -5.2578 -5.2349 -5.2349 -5.2049 -5.2049 -5.1913 -5.1913 1.1023 1.1023 1.2663 1.2663 1.3697 1.3697 1.4156 1.4156 5.5047 5.5047 5.6188 5.6188 5.6911 5.6911 5.8731 5.8731 6.5020 6.5020 6.5949 6.5949 6.6817 6.6817 6.7769 6.7769 7.0015 7.0015 7.0506 7.0506 7.1423 7.1423 7.2229 7.2229 8.2399 8.2399 8.3298 8.3298 8.4894 8.4894 8.5184 8.5184 8.6903 8.6903 8.8148 8.8148 9.0177 9.0177 9.1239 9.1239 9.3360 9.3360 9.4603 9.4603 9.5342 9.5342 9.7505 9.7505 9.8554 9.8554 9.9854 9.9854 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 17212 PWs) bands (ev): -33.8505 -33.8505 -33.8505 -33.8505 -33.8492 -33.8492 -33.8492 -33.8492 -20.6362 -20.6362 -20.6312 -20.6312 -20.6269 -20.6269 -20.6219 -20.6219 -15.1254 -15.1254 -15.1252 -15.1252 -15.1196 -15.1196 -15.1193 -15.1193 -14.7601 -14.7601 -14.7591 -14.7591 -14.7557 -14.7557 -14.7547 -14.7547 -14.7361 -14.7361 -14.7346 -14.7346 -14.7312 -14.7312 -14.7300 -14.7300 -13.1456 -13.1456 -13.1454 -13.1454 -13.1438 -13.1438 -13.1426 -13.1426 -13.1352 -13.1352 -13.1349 -13.1349 -13.1343 -13.1343 -13.1341 -13.1341 -12.1108 -12.1108 -12.1106 -12.1106 -12.1096 -12.1096 -12.1092 -12.1092 -12.1083 -12.1083 -12.1078 -12.1078 -12.1072 -12.1072 -12.1069 -12.1069 -12.0977 -12.0977 -12.0975 -12.0975 -12.0969 -12.0969 -12.0968 -12.0968 -7.3225 -7.3225 -7.3074 -7.3074 -7.2927 -7.2927 -7.2731 -7.2731 -5.3952 -5.3952 -5.3780 -5.3780 -5.3313 -5.3313 -5.3093 -5.3093 -5.2835 -5.2835 -5.2636 -5.2636 -5.1863 -5.1863 -5.1783 -5.1783 1.2494 1.2494 1.4089 1.4089 1.4251 1.4251 1.4661 1.4661 5.4155 5.4155 5.6212 5.6212 5.6641 5.6641 5.8287 5.8287 6.1079 6.1079 6.5721 6.5721 6.6287 6.6287 6.8553 6.8553 6.9401 6.9401 6.9906 6.9906 7.0563 7.0563 7.1226 7.1226 8.0364 8.0364 8.2685 8.2685 8.5632 8.5632 8.7186 8.7186 8.7525 8.7525 8.8422 8.8422 9.1728 9.1728 9.1909 9.1909 9.3450 9.3450 9.3828 9.3828 9.4992 9.4992 9.7444 9.7444 9.8546 9.8546 10.0273 10.0274 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000-0.0000 0.1827 ( 17235 PWs) bands (ev): -33.8505 -33.8505 -33.8505 -33.8505 -33.8492 -33.8492 -33.8492 -33.8492 -20.6354 -20.6354 -20.6331 -20.6331 -20.6250 -20.6250 -20.6227 -20.6227 -15.1254 -15.1254 -15.1251 -15.1251 -15.1196 -15.1196 -15.1193 -15.1193 -14.7599 -14.7599 -14.7592 -14.7592 -14.7557 -14.7557 -14.7549 -14.7549 -14.7360 -14.7360 -14.7347 -14.7347 -14.7312 -14.7312 -14.7301 -14.7301 -13.1455 -13.1455 -13.1449 -13.1449 -13.1440 -13.1440 -13.1430 -13.1430 -13.1352 -13.1352 -13.1349 -13.1349 -13.1343 -13.1343 -13.1341 -13.1341 -12.1108 -12.1108 -12.1102 -12.1102 -12.1097 -12.1097 -12.1093 -12.1093 -12.1085 -12.1085 -12.1083 -12.1083 -12.1070 -12.1070 -12.1068 -12.1068 -12.0977 -12.0977 -12.0976 -12.0976 -12.0969 -12.0969 -12.0968 -12.0968 -7.3200 -7.3200 -7.3132 -7.3132 -7.2860 -7.2860 -7.2770 -7.2770 -5.3867 -5.3867 -5.3754 -5.3754 -5.3445 -5.3445 -5.3316 -5.3316 -5.2686 -5.2686 -5.2529 -5.2529 -5.1862 -5.1862 -5.1790 -5.1790 1.2906 1.2906 1.3699 1.3699 1.4357 1.4357 1.4598 1.4598 5.2218 5.2218 5.3200 5.3200 5.9244 5.9244 6.1399 6.1399 6.2903 6.2903 6.5036 6.5036 6.7593 6.7593 6.8170 6.8170 6.8921 6.8921 6.9522 6.9522 6.9942 6.9942 7.0863 7.0863 8.1100 8.1100 8.1314 8.1314 8.2867 8.2867 8.5156 8.5156 8.8395 8.8395 8.8931 8.8931 8.9932 8.9932 9.0880 9.0880 9.7010 9.7010 9.7511 9.7512 9.7831 9.7831 9.8502 9.8503 9.9068 9.9068 9.9862 9.9862 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.2005-0.0000 ( 17222 PWs) bands (ev): -33.8505 -33.8505 -33.8505 -33.8505 -33.8492 -33.8492 -33.8492 -33.8492 -20.6339 -20.6339 -20.6292 -20.6292 -20.6289 -20.6289 -20.6242 -20.6242 -15.1256 -15.1256 -15.1249 -15.1249 -15.1199 -15.1199 -15.1190 -15.1190 -14.7601 -14.7601 -14.7591 -14.7591 -14.7558 -14.7558 -14.7548 -14.7548 -14.7358 -14.7358 -14.7349 -14.7349 -14.7310 -14.7310 -14.7302 -14.7302 -13.1456 -13.1456 -13.1452 -13.1452 -13.1439 -13.1439 -13.1426 -13.1426 -13.1352 -13.1352 -13.1348 -13.1348 -13.1344 -13.1344 -13.1341 -13.1341 -12.1109 -12.1109 -12.1107 -12.1107 -12.1096 -12.1096 -12.1090 -12.1090 -12.1082 -12.1082 -12.1077 -12.1077 -12.1074 -12.1074 -12.1070 -12.1070 -12.0977 -12.0977 -12.0973 -12.0973 -12.0972 -12.0972 -12.0969 -12.0969 -7.3147 -7.3147 -7.3001 -7.3001 -7.2982 -7.2982 -7.2814 -7.2814 -5.3804 -5.3804 -5.3635 -5.3635 -5.3419 -5.3419 -5.3207 -5.3207 -5.2639 -5.2639 -5.2451 -5.2451 -5.2127 -5.2127 -5.2021 -5.2021 1.2934 1.2934 1.3756 1.3756 1.4267 1.4267 1.4551 1.4551 5.5547 5.5547 5.5885 5.5885 5.6866 5.6866 5.7302 5.7302 6.1637 6.1637 6.6100 6.6100 6.6629 6.6629 6.7240 6.7240 6.8989 6.8989 6.9214 6.9214 7.0195 7.0195 7.0637 7.0637 8.2202 8.2202 8.3941 8.3941 8.5338 8.5338 8.6075 8.6075 8.8151 8.8151 8.8272 8.8272 8.9710 8.9710 9.0075 9.0075 9.3122 9.3122 9.4541 9.4541 9.4738 9.4738 9.6369 9.6369 10.1532 10.1533 10.2544 10.2546 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.4000 0.2005 0.1827 ( 17230 PWs) bands (ev): -33.8505 -33.8505 -33.8505 -33.8505 -33.8492 -33.8492 -33.8492 -33.8492 -20.6332 -20.6332 -20.6315 -20.6315 -20.6266 -20.6266 -20.6248 -20.6248 -15.1255 -15.1255 -15.1251 -15.1251 -15.1197 -15.1197 -15.1193 -15.1193 -14.7598 -14.7598 -14.7593 -14.7593 -14.7556 -14.7556 -14.7550 -14.7550 -14.7357 -14.7357 -14.7350 -14.7350 -14.7309 -14.7309 -14.7303 -14.7303 -13.1454 -13.1454 -13.1446 -13.1446 -13.1442 -13.1442 -13.1431 -13.1431 -13.1351 -13.1351 -13.1349 -13.1349 -13.1344 -13.1344 -13.1342 -13.1342 -12.1109 -12.1109 -12.1102 -12.1102 -12.1099 -12.1099 -12.1092 -12.1092 -12.1081 -12.1081 -12.1079 -12.1079 -12.1072 -12.1072 -12.1070 -12.1070 -12.0976 -12.0976 -12.0975 -12.0975 -12.0971 -12.0971 -12.0969 -12.0969 -7.3128 -7.3128 -7.3071 -7.3071 -7.2908 -7.2908 -7.2841 -7.2841 -5.3784 -5.3784 -5.3710 -5.3710 -5.3362 -5.3362 -5.3259 -5.3259 -5.2614 -5.2614 -5.2477 -5.2477 -5.2084 -5.2084 -5.2009 -5.2009 1.3251 1.3251 1.3752 1.3752 1.4173 1.4173 1.4413 1.4413 5.3718 5.3718 5.4080 5.4080 5.6832 5.6832 5.8042 5.8042 6.4012 6.4012 6.6650 6.6650 6.7695 6.7695 6.8379 6.8379 6.8731 6.8731 6.9670 6.9670 7.0654 7.0654 7.1006 7.1006 8.1350 8.1350 8.3191 8.3191 8.4739 8.4739 8.5123 8.5123 8.6568 8.6568 8.7885 8.7885 8.9168 8.9168 8.9773 8.9773 9.3593 9.3593 9.5266 9.5266 9.6112 9.6112 9.7610 9.7610 10.0013 10.0013 10.0859 10.0860 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 7.5796 ev ! total energy = -1203.74853792 Ry Harris-Foulkes estimate = -1203.74853792 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -477.80505102 Ry hartree contribution = 294.53112927 Ry xc contribution = -321.98118453 Ry ewald contribution = -698.49343143 Ry smearing contrib. (-TS) = -0.00000020 Ry convergence has been achieved in 10 iterations Writing output data file BaCaSn.save init_run : 5.02s CPU 5.17s WALL ( 1 calls) electrons : 195.24s CPU 196.80s WALL ( 1 calls) Called by init_run: wfcinit : 4.36s CPU 4.41s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 172.48s CPU 173.73s WALL ( 11 calls) sum_band : 20.28s CPU 20.52s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.42s CPU 2.46s WALL ( 11 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.21s WALL ( 276 calls) cegterg : 168.49s CPU 169.63s WALL ( 132 calls) Called by sum_band: sum_band:bec : 2.02s CPU 2.01s WALL ( 132 calls) addusdens : 1.47s CPU 1.49s WALL ( 11 calls) Called by *egterg: h_psi : 93.73s CPU 94.73s WALL ( 879 calls) s_psi : 9.07s CPU 9.08s WALL ( 879 calls) g_psi : 0.13s CPU 0.12s WALL ( 735 calls) cdiaghg : 52.50s CPU 52.75s WALL ( 855 calls) cegterg:over : 6.60s CPU 6.63s WALL ( 735 calls) cegterg:upda : 5.17s CPU 5.17s WALL ( 735 calls) cegterg:last : 1.72s CPU 1.68s WALL ( 132 calls) cdiaghg:chol : 2.26s CPU 2.23s WALL ( 855 calls) cdiaghg:inve : 1.64s CPU 1.75s WALL ( 855 calls) cdiaghg:para : 3.84s CPU 3.82s WALL ( 1710 calls) Called by h_psi: h_psi:vloc : 78.89s CPU 79.89s WALL ( 879 calls) h_psi:vnl : 14.68s CPU 14.66s WALL ( 879 calls) add_vuspsi : 7.71s CPU 7.70s WALL ( 879 calls) General routines calbec : 9.39s CPU 9.38s WALL ( 1011 calls) fft : 0.30s CPU 0.30s WALL ( 335 calls) ffts : 0.05s CPU 0.06s WALL ( 88 calls) fftw : 89.51s CPU 90.62s WALL ( 287284 calls) interpolate : 0.14s CPU 0.15s WALL ( 88 calls) Parallel routines fft_scatter : 56.04s CPU 56.71s WALL ( 287707 calls) PWSCF : 3m30.25s CPU 3m35.40s WALL This run was terminated on: 23:15:38 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=