Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:48:26 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 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 35 19 5 2181 907 135 Max 36 20 6 2187 931 144 Sum 2543 1423 405 157155 66251 10023 bravais-lattice index = 14 lattice parameter (alat) = 8.8023 a.u. unit-cell volume = 1574.0279 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 5 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 8.802344 celldm(2)= 1.263632 celldm(3)= 1.855732 celldm(4)= 0.177085 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 1.263632 0.000000 ) a(3) = ( 0.000000 0.328622 1.826403 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.791369 -0.142390 ) b(3) = ( 0.000000 0.000000 0.547524 ) 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 5 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) S 6.00 32.06500 S( 1.00) Cl 7.00 35.45300 Cl( 1.00) C 4.00 12.01070 C( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 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 = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.1825081), wk = 0.0333333 k( 3) = ( 0.0000000 0.1978423 -0.0355975), wk = 0.0333333 k( 4) = ( 0.0000000 0.1978423 0.1469106), wk = 0.0333333 k( 5) = ( 0.0000000 0.1978423 -0.2181055), wk = 0.0333333 k( 6) = ( 0.0000000 -0.3956847 0.0711949), wk = 0.0166667 k( 7) = ( 0.0000000 -0.3956847 0.2537030), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.1825081), wk = 0.0666667 k( 10) = ( 0.2000000 0.1978423 -0.0355975), wk = 0.0666667 k( 11) = ( 0.2000000 0.1978423 0.1469106), wk = 0.0666667 k( 12) = ( 0.2000000 0.1978423 -0.2181055), wk = 0.0666667 k( 13) = ( 0.2000000 -0.3956847 0.0711949), wk = 0.0333333 k( 14) = ( 0.2000000 -0.3956847 0.2537030), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.1825081), wk = 0.0666667 k( 17) = ( 0.4000000 0.1978423 -0.0355975), wk = 0.0666667 k( 18) = ( 0.4000000 0.1978423 0.1469106), wk = 0.0666667 k( 19) = ( 0.4000000 0.1978423 -0.2181055), wk = 0.0666667 k( 20) = ( 0.4000000 -0.3956847 0.0711949), wk = 0.0333333 k( 21) = ( 0.4000000 -0.3956847 0.2537030), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 -0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 157155 G-vectors FFT dimensions: ( 54, 72, 96) Smooth grid: 66251 G-vectors FFT dimensions: ( 40, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 240, 76) NL pseudopotentials 0.48 Mb ( 120, 262) Each V/rho on FFT grid 0.12 Mb ( 7776) Each G-vector array 0.02 Mb ( 2187) G-vector shells 0.02 Mb ( 2141) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.11 Mb ( 240, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.61 Mb ( 262, 2, 76) Arrays for rho mixing 0.95 Mb ( 7776, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.96575, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 77.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 16.9 secs total energy = -302.67851010 Ry Harris-Foulkes estimate = -303.56505115 Ry estimated scf accuracy < 1.21860300 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 4.7 total cpu time spent up to now is 24.6 secs total energy = -302.69944599 Ry Harris-Foulkes estimate = -303.84656105 Ry estimated scf accuracy < 2.72755720 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-03, avg # of iterations = 3.0 total cpu time spent up to now is 30.6 secs total energy = -303.22405249 Ry Harris-Foulkes estimate = -303.27345855 Ry estimated scf accuracy < 0.11417962 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.0 total cpu time spent up to now is 37.3 secs total energy = -303.24500217 Ry Harris-Foulkes estimate = -303.25337287 Ry estimated scf accuracy < 0.01754488 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-05, avg # of iterations = 5.0 total cpu time spent up to now is 44.0 secs total energy = -303.24929903 Ry Harris-Foulkes estimate = -303.25028384 Ry estimated scf accuracy < 0.00249217 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.89E-06, avg # of iterations = 5.8 total cpu time spent up to now is 51.2 secs total energy = -303.24981111 Ry Harris-Foulkes estimate = -303.24983025 Ry estimated scf accuracy < 0.00005963 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-08, avg # of iterations = 2.7 total cpu time spent up to now is 57.3 secs total energy = -303.24983050 Ry Harris-Foulkes estimate = -303.24983303 Ry estimated scf accuracy < 0.00001033 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-08, avg # of iterations = 3.0 total cpu time spent up to now is 63.1 secs total energy = -303.24983268 Ry Harris-Foulkes estimate = -303.24983316 Ry estimated scf accuracy < 0.00000390 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-09, avg # of iterations = 3.0 total cpu time spent up to now is 68.3 secs total energy = -303.24983313 Ry Harris-Foulkes estimate = -303.24983322 Ry estimated scf accuracy < 0.00000060 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 73.7 secs total energy = -303.24983322 Ry Harris-Foulkes estimate = -303.24983322 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-11, avg # of iterations = 2.3 total cpu time spent up to now is 79.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8285 PWs) bands (ev): -21.9960 -21.9960 -21.9855 -21.9855 -13.3145 -13.3145 -13.2382 -13.2382 -9.8714 -9.8714 -9.4924 -9.4924 -9.4113 -9.4113 -9.2848 -9.2848 -8.5431 -8.5431 -8.4613 -8.4613 -6.6225 -6.6225 -6.5860 -6.5860 -6.5372 -6.5372 -6.4875 -6.4875 -2.5297 -2.5297 -1.9084 -1.9084 -0.1745 -0.1745 -0.0560 -0.0560 0.1119 0.1119 0.2979 0.2979 0.3419 0.3419 0.6270 0.6270 1.5492 1.5492 1.8846 1.8846 2.0636 2.0636 2.2393 2.2393 2.5798 2.5798 2.7288 2.7288 2.9811 2.9811 3.0863 3.0863 3.3902 3.3902 3.4455 3.4455 8.1221 8.1221 8.3498 8.3498 8.5151 8.5151 8.7072 8.7072 8.7825 8.7825 8.8016 8.8016 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 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 0.1825 ( 8294 PWs) bands (ev): -21.9953 -21.9953 -21.9862 -21.9862 -13.3148 -13.3148 -13.2382 -13.2382 -9.8725 -9.8725 -9.5196 -9.5196 -9.3775 -9.3775 -9.2849 -9.2849 -8.5390 -8.5390 -8.4675 -8.4675 -6.6197 -6.6197 -6.5899 -6.5899 -6.5447 -6.5447 -6.4837 -6.4837 -2.5223 -2.5223 -1.9128 -1.9128 -0.2920 -0.2920 -0.0828 -0.0828 0.2656 0.2656 0.3306 0.3306 0.3638 0.3638 0.5935 0.5935 1.5386 1.5386 1.8934 1.8934 2.0722 2.0722 2.1839 2.1839 2.5731 2.5731 2.7272 2.7272 3.0036 3.0036 3.0917 3.0917 3.3831 3.3831 3.4263 3.4263 8.0252 8.0252 8.2486 8.2486 8.6028 8.6028 8.8869 8.8869 8.9297 8.9297 9.2895 9.2895 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 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 0.1978-0.0356 ( 8300 PWs) bands (ev): -21.9939 -21.9939 -21.9865 -21.9865 -13.3118 -13.3118 -13.2374 -13.2374 -9.8711 -9.8711 -9.6242 -9.6242 -9.4352 -9.4352 -9.2595 -9.2595 -8.5329 -8.5329 -8.4139 -8.4139 -6.6021 -6.6021 -6.5682 -6.5682 -6.5515 -6.5515 -6.4121 -6.4121 -2.3268 -2.3268 -1.6905 -1.6905 -0.1347 -0.1347 -0.0887 -0.0887 -0.0623 -0.0623 0.1525 0.1525 0.2428 0.2428 0.4380 0.4380 1.5421 1.5421 1.9468 1.9468 2.1172 2.1172 2.2766 2.2766 2.4033 2.4033 2.4915 2.4915 2.9319 2.9319 2.9665 2.9665 3.5834 3.5834 3.6675 3.6675 8.1389 8.1389 8.2836 8.2836 8.7176 8.7176 8.7540 8.7540 8.8471 8.8471 9.3095 9.3098 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 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 0.1978 0.1469 ( 8311 PWs) bands (ev): -21.9937 -21.9937 -21.9867 -21.9867 -13.3119 -13.3119 -13.2375 -13.2375 -9.8850 -9.8850 -9.6418 -9.6418 -9.3919 -9.3919 -9.2539 -9.2539 -8.5416 -8.5416 -8.4202 -8.4202 -6.6104 -6.6104 -6.5743 -6.5743 -6.5522 -6.5522 -6.4018 -6.4018 -2.3147 -2.3147 -1.7010 -1.7010 -0.1934 -0.1934 -0.0882 -0.0882 -0.0431 -0.0431 0.1771 0.1771 0.2693 0.2693 0.4359 0.4359 1.5199 1.5199 1.9366 1.9366 2.1188 2.1188 2.2574 2.2574 2.4094 2.4094 2.4959 2.4959 2.9677 2.9677 3.0031 3.0031 3.5587 3.5587 3.6478 3.6478 8.1306 8.1306 8.2299 8.2299 8.7070 8.7070 8.7818 8.7818 9.0447 9.0447 9.2234 9.2234 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 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 0.1978-0.2181 ( 8288 PWs) bands (ev): -21.9932 -21.9932 -21.9873 -21.9873 -13.3120 -13.3120 -13.2374 -13.2374 -9.8719 -9.8719 -9.6253 -9.6253 -9.4426 -9.4426 -9.2471 -9.2471 -8.5256 -8.5256 -8.4204 -8.4204 -6.6029 -6.6029 -6.5606 -6.5606 -6.5493 -6.5493 -6.4276 -6.4276 -2.3176 -2.3176 -1.6987 -1.6987 -0.1936 -0.1936 -0.0951 -0.0951 -0.0319 -0.0319 0.1521 0.1521 0.2743 0.2743 0.4486 0.4486 1.5379 1.5379 1.9724 1.9724 2.1345 2.1345 2.2426 2.2426 2.3946 2.3946 2.4776 2.4776 2.9354 2.9354 3.0238 3.0238 3.5248 3.5248 3.6571 3.6571 8.0935 8.0935 8.2354 8.2354 8.7694 8.7694 8.7954 8.7954 9.0335 9.0335 9.4083 9.4089 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 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 = 0.0000-0.3957 0.0712 ( 8266 PWs) bands (ev): -21.9898 -21.9898 -21.9896 -21.9896 -13.3090 -13.3090 -13.2366 -13.2366 -9.8191 -9.8191 -9.7664 -9.7664 -9.4911 -9.4911 -9.2445 -9.2445 -8.4699 -8.4699 -8.4198 -8.4198 -6.5828 -6.5828 -6.5695 -6.5695 -6.4595 -6.4595 -6.4225 -6.4225 -2.0522 -2.0522 -1.3991 -1.3991 -0.4128 -0.4128 -0.2782 -0.2782 -0.0723 -0.0723 0.0189 0.0189 0.1871 0.1871 0.4008 0.4008 1.7611 1.7611 1.8604 1.8604 2.1281 2.1281 2.1910 2.1910 2.2552 2.2552 2.2715 2.2715 2.8802 2.8802 2.9578 2.9578 3.7046 3.7046 3.8490 3.8490 8.0975 8.0975 8.5628 8.5628 8.6795 8.6795 8.8239 8.8239 8.9130 8.9130 9.3119 9.3120 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 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 = 0.0000-0.3957 0.2537 ( 8305 PWs) bands (ev): -21.9903 -21.9903 -21.9891 -21.9891 -13.3091 -13.3091 -13.2367 -13.2367 -9.8223 -9.8223 -9.7937 -9.7937 -9.4476 -9.4476 -9.2443 -9.2443 -8.4656 -8.4656 -8.4343 -8.4343 -6.5873 -6.5873 -6.5703 -6.5703 -6.4555 -6.4555 -6.4275 -6.4275 -2.0460 -2.0460 -1.3962 -1.3962 -0.3669 -0.3669 -0.2890 -0.2890 -0.0961 -0.0961 -0.0513 -0.0513 0.2090 0.2090 0.4149 0.4149 1.7498 1.7498 1.8643 1.8643 2.1416 2.1416 2.1949 2.1949 2.2359 2.2359 2.2983 2.2983 2.8968 2.8968 2.9865 2.9865 3.6747 3.6747 3.8352 3.8352 8.1141 8.1141 8.5441 8.5441 8.6774 8.6774 8.7057 8.7057 8.8561 8.8561 9.3289 9.3290 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 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 ( 8283 PWs) bands (ev): -21.9907 -21.9907 -21.9823 -21.9823 -13.3100 -13.3100 -13.2479 -13.2479 -9.8431 -9.8431 -9.5321 -9.5321 -9.3817 -9.3817 -9.2819 -9.2819 -8.5930 -8.5930 -8.4517 -8.4517 -6.6564 -6.6564 -6.6337 -6.6337 -6.5889 -6.5889 -6.4840 -6.4840 -2.4234 -2.4234 -1.8974 -1.8974 -0.2878 -0.2878 -0.1725 -0.1725 0.2736 0.2736 0.3006 0.3006 0.4009 0.4009 0.5754 0.5754 1.6168 1.6168 1.9179 1.9179 2.0463 2.0463 2.2690 2.2690 2.4641 2.4641 2.5909 2.5909 2.9127 2.9127 3.1674 3.1674 3.2815 3.2815 3.4160 3.4160 7.9587 7.9587 8.4587 8.4587 8.7477 8.7477 8.9382 8.9382 9.0839 9.0840 9.3429 9.3429 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 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 0.1825 ( 8280 PWs) bands (ev): -21.9902 -21.9902 -21.9828 -21.9828 -13.3100 -13.3100 -13.2482 -13.2482 -9.8460 -9.8460 -9.5367 -9.5367 -9.3776 -9.3776 -9.2751 -9.2751 -8.5872 -8.5872 -8.4584 -8.4584 -6.6561 -6.6561 -6.6313 -6.6313 -6.5917 -6.5917 -6.4862 -6.4862 -2.4270 -2.4270 -1.8958 -1.8958 -0.2447 -0.2447 -0.1743 -0.1743 0.1750 0.1750 0.3177 0.3177 0.4134 0.4134 0.5876 0.5876 1.5987 1.5987 1.9061 1.9061 2.0404 2.0404 2.2786 2.2786 2.4776 2.4776 2.5937 2.5937 2.9726 2.9726 3.1727 3.1727 3.2554 3.2554 3.4089 3.4089 8.0311 8.0311 8.4449 8.4449 8.7348 8.7348 9.0190 9.0190 9.2667 9.2667 9.4996 9.4998 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 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 0.1978-0.0356 ( 8308 PWs) bands (ev): -21.9890 -21.9890 -21.9830 -21.9830 -13.3057 -13.3057 -13.2450 -13.2450 -9.8521 -9.8521 -9.6508 -9.6508 -9.4158 -9.4158 -9.2836 -9.2836 -8.5558 -8.5558 -8.4110 -8.4110 -6.6567 -6.6567 -6.5979 -6.5979 -6.5525 -6.5525 -6.4293 -6.4293 -2.2454 -2.2454 -1.7198 -1.7198 -0.2223 -0.2223 -0.1705 -0.1705 0.0331 0.0331 0.1808 0.1808 0.2948 0.2948 0.4141 0.4141 1.5891 1.5891 1.9495 1.9495 2.1035 2.1035 2.1734 2.1734 2.3553 2.3553 2.5703 2.5703 2.9059 2.9059 2.9534 2.9534 3.5348 3.5348 3.6046 3.6046 8.1990 8.1990 8.2795 8.2795 8.7133 8.7133 8.8739 8.8739 9.1940 9.1940 9.3804 9.3804 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 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 0.1978 0.1469 ( 8303 PWs) bands (ev): -21.9888 -21.9888 -21.9831 -21.9831 -13.3055 -13.3055 -13.2454 -13.2454 -9.8606 -9.8606 -9.6556 -9.6556 -9.4144 -9.4144 -9.2598 -9.2598 -8.5590 -8.5590 -8.4183 -8.4183 -6.6603 -6.6603 -6.6061 -6.6061 -6.5484 -6.5484 -6.4227 -6.4227 -2.2437 -2.2437 -1.7242 -1.7242 -0.1909 -0.1909 -0.1669 -0.1669 0.0228 0.0228 0.1510 0.1510 0.2685 0.2685 0.4252 0.4252 1.5796 1.5796 1.9697 1.9697 2.1251 2.1251 2.1612 2.1612 2.3481 2.3481 2.5733 2.5733 2.9133 2.9133 2.9461 2.9461 3.5322 3.5322 3.6185 3.6185 8.2266 8.2266 8.2987 8.2987 8.7063 8.7063 8.8452 8.8452 9.3593 9.3593 9.5171 9.5172 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 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 0.1978-0.2181 ( 8303 PWs) bands (ev): -21.9884 -21.9884 -21.9836 -21.9836 -13.3055 -13.3055 -13.2455 -13.2455 -9.8566 -9.8566 -9.6442 -9.6442 -9.4338 -9.4338 -9.2644 -9.2644 -8.5475 -8.5475 -8.4198 -8.4198 -6.6548 -6.6548 -6.5979 -6.5979 -6.5505 -6.5505 -6.4365 -6.4365 -2.2445 -2.2445 -1.7211 -1.7211 -0.2050 -0.2050 -0.1508 -0.1508 0.0330 0.0330 0.0924 0.0924 0.3113 0.3113 0.4289 0.4289 1.5956 1.5956 1.9435 1.9435 2.0806 2.0806 2.2028 2.2028 2.3621 2.3621 2.5694 2.5694 2.9196 2.9196 2.9624 2.9624 3.4967 3.4967 3.6334 3.6334 8.2254 8.2254 8.2705 8.2705 8.6703 8.6703 8.9061 8.9061 9.3420 9.3421 9.4660 9.4660 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 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 = 0.2000-0.3957 0.0712 ( 8302 PWs) bands (ev): -21.9855 -21.9855 -21.9854 -21.9854 -13.3013 -13.3013 -13.2422 -13.2422 -9.8371 -9.8371 -9.7579 -9.7579 -9.4755 -9.4755 -9.2936 -9.2936 -8.4844 -8.4844 -8.4066 -8.4066 -6.6238 -6.6238 -6.5936 -6.5936 -6.4799 -6.4799 -6.4136 -6.4136 -2.0093 -2.0093 -1.4991 -1.4991 -0.3198 -0.3198 -0.1911 -0.1911 -0.1265 -0.1265 -0.0621 -0.0621 0.2875 0.2875 0.3402 0.3402 1.7128 1.7128 1.7422 1.7422 1.9890 1.9890 2.2481 2.2481 2.3565 2.3565 2.4190 2.4190 2.8823 2.8823 2.9404 2.9404 3.7012 3.7012 3.7473 3.7473 8.2484 8.2484 8.4686 8.4686 8.5027 8.5027 8.9810 8.9810 9.0240 9.0240 9.4469 9.4469 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 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 = 0.2000-0.3957 0.2537 ( 8308 PWs) bands (ev): -21.9860 -21.9860 -21.9850 -21.9850 -13.3010 -13.3010 -13.2427 -13.2427 -9.8437 -9.8437 -9.7651 -9.7651 -9.4711 -9.4711 -9.2738 -9.2738 -8.4794 -8.4794 -8.4200 -8.4200 -6.6273 -6.6273 -6.5953 -6.5953 -6.4809 -6.4809 -6.4094 -6.4094 -2.0070 -2.0070 -1.4952 -1.4952 -0.3396 -0.3396 -0.2481 -0.2481 -0.0824 -0.0824 -0.0330 -0.0330 0.2598 0.2598 0.3408 0.3408 1.6774 1.6774 1.8109 1.8109 2.0466 2.0466 2.2103 2.2103 2.3512 2.3512 2.4136 2.4136 2.8322 2.8322 2.9372 2.9372 3.7240 3.7240 3.7712 3.7712 8.1757 8.1757 8.4056 8.4056 8.5438 8.5438 9.0176 9.0176 9.1210 9.1210 9.3474 9.3474 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 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 ( 8285 PWs) bands (ev): -21.9812 -21.9812 -21.9780 -21.9780 -13.2955 -13.2955 -13.2714 -13.2714 -9.7649 -9.7649 -9.6466 -9.6466 -9.3167 -9.3167 -9.2769 -9.2769 -8.5942 -8.5942 -8.5124 -8.5124 -6.6885 -6.6885 -6.6665 -6.6665 -6.6390 -6.6390 -6.5771 -6.5771 -2.1889 -2.1889 -1.9764 -1.9764 -0.3568 -0.3568 -0.2360 -0.2360 0.2725 0.2725 0.3510 0.3510 0.4689 0.4689 0.4978 0.4978 1.8345 1.8345 1.9044 1.9044 1.9770 1.9770 2.2117 2.2117 2.3880 2.3880 2.3952 2.3952 2.9764 2.9764 3.1812 3.1812 3.2120 3.2120 3.2459 3.2459 8.1435 8.1435 8.4957 8.4957 9.0624 9.0624 9.4374 9.4374 9.4744 9.4744 9.6641 9.6642 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 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 0.1825 ( 8260 PWs) bands (ev): -21.9810 -21.9810 -21.9782 -21.9782 -13.2953 -13.2953 -13.2718 -13.2718 -9.7687 -9.7687 -9.6470 -9.6470 -9.3170 -9.3170 -9.2705 -9.2705 -8.5912 -8.5912 -8.5167 -8.5167 -6.6861 -6.6861 -6.6665 -6.6665 -6.6380 -6.6380 -6.5776 -6.5776 -2.1984 -2.1984 -1.9724 -1.9724 -0.3206 -0.3206 -0.2510 -0.2510 0.2027 0.2027 0.3113 0.3113 0.4558 0.4558 0.5286 0.5286 1.8037 1.8037 1.9552 1.9552 2.0378 2.0378 2.2118 2.2118 2.3859 2.3859 2.4139 2.4139 3.0248 3.0248 3.1644 3.1644 3.1943 3.1943 3.2341 3.2341 8.2361 8.2361 8.4554 8.4554 9.0668 9.0668 9.4681 9.4681 9.5430 9.5430 9.6785 9.6785 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 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 0.1978-0.0356 ( 8284 PWs) bands (ev): -21.9802 -21.9802 -21.9780 -21.9780 -13.2886 -13.2886 -13.2651 -13.2651 -9.8090 -9.8090 -9.7254 -9.7254 -9.3651 -9.3651 -9.3160 -9.3160 -8.5548 -8.5548 -8.4484 -8.4484 -6.6909 -6.6909 -6.6575 -6.6575 -6.5630 -6.5630 -6.4901 -6.4901 -2.0559 -2.0559 -1.8519 -1.8519 -0.2881 -0.2881 -0.2483 -0.2483 0.1620 0.1620 0.2158 0.2158 0.3002 0.3002 0.3711 0.3711 1.7123 1.7123 1.8495 1.8495 2.0254 2.0254 2.1212 2.1212 2.4345 2.4345 2.5452 2.5452 2.8776 2.8776 2.9221 2.9221 3.4819 3.4819 3.5164 3.5164 8.2372 8.2372 8.3223 8.3223 8.9047 8.9047 9.0015 9.0015 9.3305 9.3305 9.8342 9.8342 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 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 0.1978 0.1469 ( 8277 PWs) bands (ev): -21.9802 -21.9802 -21.9780 -21.9780 -13.2884 -13.2884 -13.2655 -13.2655 -9.8108 -9.8108 -9.7233 -9.7233 -9.3824 -9.3824 -9.2979 -9.2979 -8.5552 -8.5552 -8.4493 -8.4493 -6.6965 -6.6965 -6.6602 -6.6602 -6.5515 -6.5515 -6.4889 -6.4889 -2.0591 -2.0591 -1.8481 -1.8481 -0.2924 -0.2924 -0.2566 -0.2566 0.1619 0.1619 0.1797 0.1797 0.2796 0.2796 0.3824 0.3824 1.6763 1.6763 1.8649 1.8649 2.0548 2.0548 2.1602 2.1602 2.4249 2.4249 2.5567 2.5567 2.9002 2.9002 2.9332 2.9332 3.4779 3.4779 3.5128 3.5128 8.3337 8.3337 8.3737 8.3737 8.8248 8.8248 8.9557 8.9557 9.3972 9.3972 9.8466 9.8467 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 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 0.1978-0.2181 ( 8278 PWs) bands (ev): -21.9800 -21.9800 -21.9782 -21.9782 -13.2883 -13.2883 -13.2656 -13.2656 -9.8164 -9.8164 -9.7255 -9.7255 -9.3689 -9.3689 -9.2998 -9.2998 -8.5510 -8.5510 -8.4566 -8.4566 -6.6914 -6.6914 -6.6596 -6.6596 -6.5634 -6.5634 -6.4840 -6.4840 -2.0602 -2.0602 -1.8488 -1.8488 -0.3011 -0.3011 -0.2684 -0.2684 0.1571 0.1571 0.1936 0.1936 0.2878 0.2878 0.3850 0.3850 1.7165 1.7165 1.8930 1.8930 2.0659 2.0659 2.1352 2.1352 2.4441 2.4441 2.5570 2.5570 2.8260 2.8260 2.8686 2.8686 3.5042 3.5042 3.5594 3.5594 8.2802 8.2802 8.3056 8.3056 8.8626 8.8626 9.0582 9.0583 9.5539 9.5539 9.8437 9.8437 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 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 = 0.4000-0.3957 0.0712 ( 8304 PWs) bands (ev): -21.9787 -21.9787 -21.9786 -21.9786 -13.2817 -13.2817 -13.2588 -13.2588 -9.8451 -9.8451 -9.7991 -9.7991 -9.4154 -9.4154 -9.3554 -9.3554 -8.4764 -8.4764 -8.4331 -8.4331 -6.6647 -6.6647 -6.6492 -6.6492 -6.4752 -6.4752 -6.4447 -6.4447 -1.8902 -1.8902 -1.7067 -1.7067 -0.2697 -0.2697 -0.2416 -0.2416 -0.0180 -0.0180 0.0052 0.0052 0.2664 0.2664 0.3118 0.3118 1.5695 1.5695 1.6289 1.6289 2.1157 2.1157 2.2504 2.2504 2.4589 2.4589 2.4780 2.4780 2.8289 2.8289 2.8641 2.8641 3.6511 3.6511 3.7336 3.7336 8.2570 8.2570 8.4882 8.4882 8.5284 8.5284 8.6313 8.6313 9.3615 9.3615 9.7114 9.7114 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 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 = 0.4000-0.3957 0.2537 ( 8285 PWs) bands (ev): -21.9788 -21.9788 -21.9784 -21.9784 -13.2813 -13.2813 -13.2592 -13.2592 -9.8500 -9.8500 -9.7981 -9.7981 -9.4293 -9.4293 -9.3341 -9.3341 -8.4744 -8.4744 -8.4389 -8.4389 -6.6744 -6.6744 -6.6480 -6.6480 -6.4729 -6.4729 -6.4340 -6.4340 -1.8882 -1.8882 -1.7011 -1.7011 -0.3156 -0.3156 -0.2254 -0.2254 -0.0702 -0.0702 0.0144 0.0144 0.2819 0.2819 0.2924 0.2924 1.5881 1.5881 1.6670 1.6670 2.1329 2.1329 2.2550 2.2550 2.4704 2.4704 2.5009 2.5009 2.7775 2.7775 2.8600 2.8600 3.6745 3.6745 3.7407 3.7407 8.2643 8.2643 8.3596 8.3596 8.5451 8.5451 8.7241 8.7241 9.4759 9.4759 9.8666 9.8667 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 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 5.9043 ev ! total energy = -303.24983323 Ry Harris-Foulkes estimate = -303.24983323 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -52.92322267 Ry hartree contribution = 53.04580991 Ry xc contribution = -93.14748266 Ry ewald contribution = -210.22493781 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaCSNCl.save init_run : 2.37s CPU 2.49s WALL ( 1 calls) electrons : 69.06s CPU 70.08s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.72s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 57.92s CPU 58.75s WALL ( 11 calls) sum_band : 9.17s CPU 9.31s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.09s WALL ( 12 calls) newd : 1.94s CPU 1.95s WALL ( 12 calls) mix_rho : 0.06s CPU 0.05s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.16s WALL ( 483 calls) cegterg : 56.00s CPU 56.69s WALL ( 231 calls) Called by sum_band: sum_band:bec : 1.67s CPU 1.68s WALL ( 231 calls) addusdens : 1.33s CPU 1.33s WALL ( 11 calls) Called by *egterg: h_psi : 31.55s CPU 32.16s WALL ( 1154 calls) s_psi : 2.63s CPU 2.50s WALL ( 1154 calls) g_psi : 0.03s CPU 0.05s WALL ( 902 calls) cdiaghg : 18.44s CPU 18.36s WALL ( 1133 calls) cegterg:over : 2.02s CPU 2.03s WALL ( 902 calls) cegterg:upda : 1.24s CPU 1.37s WALL ( 902 calls) cegterg:last : 0.43s CPU 0.47s WALL ( 231 calls) cdiaghg:chol : 0.70s CPU 0.76s WALL ( 1133 calls) cdiaghg:inve : 0.50s CPU 0.51s WALL ( 1133 calls) cdiaghg:para : 1.04s CPU 1.08s WALL ( 2266 calls) Called by h_psi: h_psi:vloc : 26.02s CPU 26.56s WALL ( 1154 calls) h_psi:vnl : 5.45s CPU 5.53s WALL ( 1154 calls) add_vuspsi : 2.63s CPU 2.83s WALL ( 1154 calls) General routines calbec : 3.81s CPU 3.64s WALL ( 1385 calls) fft : 0.20s CPU 0.21s WALL ( 356 calls) ffts : 0.03s CPU 0.03s WALL ( 92 calls) fftw : 29.20s CPU 30.00s WALL ( 231340 calls) interpolate : 0.08s CPU 0.08s WALL ( 92 calls) Parallel routines fft_scatter : 21.31s CPU 22.05s WALL ( 231788 calls) PWSCF : 1m18.01s CPU 1m24.13s WALL This run was terminated on: 5:49:50 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=