Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:55:34 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 36 10 3504 1506 230 Max 64 37 11 3512 1540 236 Sum 2301 1321 375 126337 54791 8343 bravais-lattice index = 14 lattice parameter (alat) = 8.5429 a.u. unit-cell volume = 1299.6596 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 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)= 8.542884 celldm(2)= 1.233128 celldm(3)= 1.727188 celldm(4)= 0.205094 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 1.233128 0.000000 ) a(3) = ( 0.000000 0.354236 1.690472 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.810946 -0.169933 ) b(3) = ( 0.000000 0.000000 0.591551 ) 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 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. # 3 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) Cl 7.00 35.45300 Cl( 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 0.1971836), wk = 0.0333333 k( 3) = ( 0.0000000 0.2027365 -0.0424831), wk = 0.0333333 k( 4) = ( 0.0000000 0.2027365 0.1547004), wk = 0.0333333 k( 5) = ( 0.0000000 0.2027365 -0.2396667), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4054730 0.0849663), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4054730 0.2821498), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.1971836), wk = 0.0666667 k( 10) = ( 0.2000000 0.2027365 -0.0424831), wk = 0.0666667 k( 11) = ( 0.2000000 0.2027365 0.1547004), wk = 0.0666667 k( 12) = ( 0.2000000 0.2027365 -0.2396667), wk = 0.0666667 k( 13) = ( 0.2000000 -0.4054730 0.0849663), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4054730 0.2821498), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.1971836), wk = 0.0666667 k( 17) = ( 0.4000000 0.2027365 -0.0424831), wk = 0.0666667 k( 18) = ( 0.4000000 0.2027365 0.1547004), wk = 0.0666667 k( 19) = ( 0.4000000 0.2027365 -0.2396667), wk = 0.0666667 k( 20) = ( 0.4000000 -0.4054730 0.0849663), wk = 0.0333333 k( 21) = ( 0.4000000 -0.4054730 0.2821498), 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: 126337 G-vectors FFT dimensions: ( 50, 64, 90) Smooth grid: 54791 G-vectors FFT dimensions: ( 40, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 386, 76) NL pseudopotentials 0.65 Mb ( 193, 222) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3511) G-vector shells 0.03 Mb ( 3369) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.79 Mb ( 386, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.51 Mb ( 222, 2, 76) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 63.96587, renormalised to 64.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 47.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 10.4 secs total energy = -317.85137212 Ry Harris-Foulkes estimate = -318.46611045 Ry estimated scf accuracy < 0.91130413 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.9 secs total energy = -317.99457676 Ry Harris-Foulkes estimate = -318.41516854 Ry estimated scf accuracy < 0.84026566 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-03, avg # of iterations = 2.0 total cpu time spent up to now is 20.1 secs total energy = -318.16765056 Ry Harris-Foulkes estimate = -318.22533819 Ry estimated scf accuracy < 0.13087573 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 4.6 total cpu time spent up to now is 25.2 secs total energy = -318.19248811 Ry Harris-Foulkes estimate = -318.20892331 Ry estimated scf accuracy < 0.04611939 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.21E-05, avg # of iterations = 2.7 total cpu time spent up to now is 29.4 secs total energy = -318.20101254 Ry Harris-Foulkes estimate = -318.20215160 Ry estimated scf accuracy < 0.00339477 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-06, avg # of iterations = 6.1 total cpu time spent up to now is 35.1 secs total energy = -318.20166143 Ry Harris-Foulkes estimate = -318.20166618 Ry estimated scf accuracy < 0.00006161 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-08, avg # of iterations = 3.2 total cpu time spent up to now is 40.4 secs total energy = -318.20168287 Ry Harris-Foulkes estimate = -318.20169183 Ry estimated scf accuracy < 0.00002000 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-08, avg # of iterations = 2.0 total cpu time spent up to now is 44.5 secs total energy = -318.20168695 Ry Harris-Foulkes estimate = -318.20168689 Ry estimated scf accuracy < 0.00000070 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 49.4 secs total energy = -318.20168718 Ry Harris-Foulkes estimate = -318.20168717 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-11, avg # of iterations = 3.0 total cpu time spent up to now is 54.4 secs total energy = -318.20168719 Ry Harris-Foulkes estimate = -318.20168719 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-11, avg # of iterations = 3.0 total cpu time spent up to now is 58.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6875 PWs) bands (ev): -20.9805 -20.9805 -20.9562 -20.9562 -17.7840 -17.7840 -17.6540 -17.6540 -13.4899 -13.4899 -13.4683 -13.4683 -9.1180 -9.1180 -8.5853 -8.5853 -7.5702 -7.5702 -7.5177 -7.5177 -5.6876 -5.6876 -5.6171 -5.6171 -5.5648 -5.5648 -5.5150 -5.5150 -2.0705 -2.0705 -2.0348 -2.0348 -1.8682 -1.8682 -1.6655 -1.6655 -1.5482 -1.5482 -1.3947 -1.3947 0.3731 0.3731 0.3900 0.3900 2.2647 2.2647 2.6737 2.6737 2.7703 2.7703 2.8527 2.8527 3.5316 3.5316 3.7262 3.7262 3.8072 3.8072 3.9058 3.9058 4.0780 4.0780 4.3034 4.3034 8.7681 8.7681 9.2048 9.2048 9.2713 9.2713 9.8552 9.8552 10.1483 10.1483 10.2628 10.2628 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 0.1972 ( 6869 PWs) bands (ev): -20.9745 -20.9745 -20.9621 -20.9621 -17.7844 -17.7844 -17.6540 -17.6540 -13.4900 -13.4900 -13.4680 -13.4680 -9.1070 -9.1070 -8.5841 -8.5841 -7.6116 -7.6116 -7.4886 -7.4886 -5.7158 -5.7158 -5.6518 -5.6518 -5.5820 -5.5820 -5.4357 -5.4357 -2.0886 -2.0886 -2.0457 -2.0457 -1.8065 -1.8065 -1.6926 -1.6926 -1.5401 -1.5401 -1.4073 -1.4073 0.3631 0.3631 0.3957 0.3957 2.2399 2.2399 2.6819 2.6819 2.7675 2.7675 2.8395 2.8395 3.5490 3.5490 3.7299 3.7299 3.7776 3.7776 3.9049 3.9049 4.1708 4.1708 4.2779 4.2779 8.6149 8.6149 9.1173 9.1173 9.3307 9.3307 9.8927 9.8927 10.2972 10.2972 10.4753 10.4753 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 0.2027-0.0425 ( 6840 PWs) bands (ev): -20.9757 -20.9757 -20.9571 -20.9571 -17.7879 -17.7879 -17.6556 -17.6556 -13.4941 -13.4941 -13.4626 -13.4626 -9.1019 -9.1019 -8.7531 -8.7531 -7.5583 -7.5583 -7.4415 -7.4415 -5.6930 -5.6930 -5.6017 -5.6017 -5.5400 -5.5400 -5.4222 -5.4222 -2.0918 -2.0918 -2.0652 -2.0652 -1.7214 -1.7214 -1.6044 -1.6044 -1.4478 -1.4478 -1.2683 -1.2683 0.0188 0.0188 0.1375 0.1375 2.2907 2.2907 2.7431 2.7431 2.8368 2.8368 2.9437 2.9437 3.3478 3.3478 3.4267 3.4267 3.8856 3.8856 3.9639 3.9639 4.1450 4.1450 4.3996 4.3996 9.0899 9.0899 9.1214 9.1214 9.5203 9.5203 9.6782 9.6782 10.4041 10.4041 10.5148 10.5148 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 0.2027 0.1547 ( 6851 PWs) bands (ev): -20.9737 -20.9737 -20.9590 -20.9590 -17.7882 -17.7882 -17.6557 -17.6557 -13.4940 -13.4940 -13.4626 -13.4626 -9.0954 -9.0954 -8.7522 -8.7522 -7.5691 -7.5691 -7.4341 -7.4341 -5.7014 -5.7014 -5.5949 -5.5949 -5.5452 -5.5452 -5.4265 -5.4265 -2.0950 -2.0950 -2.0601 -2.0601 -1.7091 -1.7091 -1.6042 -1.6042 -1.4498 -1.4498 -1.2780 -1.2780 0.0271 0.0271 0.1203 0.1203 2.2918 2.2918 2.7644 2.7644 2.8714 2.8714 2.9728 2.9728 3.3590 3.3590 3.4446 3.4446 3.8442 3.8442 3.8801 3.8801 4.1577 4.1577 4.3879 4.3879 9.0288 9.0288 9.1187 9.1187 9.5102 9.5102 9.7711 9.7711 10.3340 10.3341 10.4401 10.4401 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 0.2027-0.2397 ( 6857 PWs) bands (ev): -20.9694 -20.9694 -20.9633 -20.9633 -17.7883 -17.7883 -17.6556 -17.6556 -13.4941 -13.4941 -13.4624 -13.4624 -9.0945 -9.0945 -8.7508 -8.7508 -7.5823 -7.5823 -7.4245 -7.4245 -5.7129 -5.7129 -5.5992 -5.5992 -5.5651 -5.5651 -5.3858 -5.3858 -2.1003 -2.1003 -2.0760 -2.0760 -1.6807 -1.6807 -1.5974 -1.5974 -1.4606 -1.4606 -1.2858 -1.2858 0.0205 0.0205 0.1273 0.1273 2.2943 2.2943 2.7672 2.7672 2.8482 2.8482 2.9651 2.9651 3.3506 3.3506 3.4292 3.4292 3.8194 3.8194 3.9900 3.9900 4.1707 4.1707 4.3601 4.3601 9.0109 9.0109 9.1106 9.1106 9.5082 9.5082 9.6892 9.6892 10.2923 10.2924 10.4163 10.4164 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 = 0.0000-0.4055 0.0850 ( 6826 PWs) bands (ev): -20.9695 -20.9695 -20.9594 -20.9594 -17.7919 -17.7919 -17.6571 -17.6571 -13.4969 -13.4969 -13.4582 -13.4582 -9.0079 -9.0079 -8.9824 -8.9824 -7.4805 -7.4805 -7.4495 -7.4495 -5.6615 -5.6615 -5.5981 -5.5981 -5.4730 -5.4730 -5.4005 -5.4005 -2.1436 -2.1436 -2.0583 -2.0583 -1.6591 -1.6591 -1.6156 -1.6156 -1.0149 -1.0149 -0.9499 -0.9499 -0.5044 -0.5044 -0.3150 -0.3150 2.6440 2.6440 2.6879 2.6879 2.9261 2.9261 2.9952 2.9952 3.0033 3.0033 3.0984 3.0984 3.9205 3.9205 3.9818 3.9818 4.3776 4.3776 4.4451 4.4451 9.0367 9.0367 9.2689 9.2689 9.6286 9.6286 9.8963 9.8963 10.3591 10.3591 10.3928 10.3928 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 = 0.0000-0.4055 0.2821 ( 6843 PWs) bands (ev): -20.9694 -20.9694 -20.9594 -20.9594 -17.7921 -17.7921 -17.6574 -17.6574 -13.4968 -13.4968 -13.4582 -13.4582 -9.0006 -9.0006 -8.9847 -8.9847 -7.4828 -7.4828 -7.4457 -7.4457 -5.6510 -5.6510 -5.5873 -5.5873 -5.4642 -5.4642 -5.4464 -5.4464 -2.1455 -2.1455 -2.0528 -2.0528 -1.6622 -1.6622 -1.6172 -1.6172 -1.0013 -1.0013 -0.9430 -0.9430 -0.5196 -0.5196 -0.3266 -0.3266 2.6419 2.6419 2.7236 2.7236 2.9858 2.9858 3.0226 3.0226 3.0504 3.0504 3.1078 3.1078 3.8172 3.8172 3.9182 3.9182 4.3807 4.3807 4.4242 4.4242 9.0673 9.0673 9.2908 9.2908 9.5055 9.5055 9.6844 9.6844 10.3773 10.3774 10.5093 10.5095 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 ( 6857 PWs) bands (ev): -20.9715 -20.9715 -20.9518 -20.9518 -17.7731 -17.7731 -17.6679 -17.6679 -13.4846 -13.4846 -13.4672 -13.4672 -9.0723 -9.0723 -8.6442 -8.6442 -7.6313 -7.6313 -7.5016 -7.5016 -5.7267 -5.7267 -5.7137 -5.7137 -5.6190 -5.6190 -5.5036 -5.5036 -2.1718 -2.1718 -2.0881 -2.0881 -1.6800 -1.6800 -1.6438 -1.6438 -1.4281 -1.4281 -1.3691 -1.3691 0.3028 0.3028 0.3099 0.3099 2.3584 2.3584 2.5673 2.5673 2.7567 2.7567 3.0109 3.0109 3.3982 3.3982 3.5725 3.5725 3.8596 3.8596 3.8942 3.8942 4.2123 4.2123 4.2773 4.2773 8.9647 8.9647 9.1107 9.1107 9.6116 9.6116 9.6746 9.6746 10.4378 10.4378 10.7893 10.7894 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 0.1972 ( 6857 PWs) bands (ev): -20.9667 -20.9667 -20.9566 -20.9566 -17.7734 -17.7734 -17.6679 -17.6679 -13.4847 -13.4847 -13.4669 -13.4669 -9.0653 -9.0653 -8.6432 -8.6432 -7.6494 -7.6494 -7.4897 -7.4897 -5.7586 -5.7586 -5.6921 -5.6921 -5.6372 -5.6372 -5.4767 -5.4767 -2.1384 -2.1384 -2.1055 -2.1055 -1.7134 -1.7134 -1.6531 -1.6531 -1.4132 -1.4132 -1.3649 -1.3649 0.2893 0.2893 0.3203 0.3203 2.3279 2.3279 2.5820 2.5820 2.7321 2.7321 3.0153 3.0153 3.4214 3.4214 3.5662 3.5662 3.8679 3.8679 3.9176 3.9176 4.2346 4.2346 4.2753 4.2753 8.8612 8.8612 8.9997 8.9997 9.7548 9.7548 9.8344 9.8344 10.5575 10.5575 10.7902 10.7903 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 0.2027-0.0425 ( 6836 PWs) bands (ev): -20.9676 -20.9676 -20.9525 -20.9525 -17.7751 -17.7751 -17.6679 -17.6679 -13.4922 -13.4922 -13.4667 -13.4667 -9.0711 -9.0711 -8.7853 -8.7853 -7.6068 -7.6068 -7.4402 -7.4402 -5.7488 -5.7488 -5.6429 -5.6429 -5.6021 -5.6021 -5.4258 -5.4258 -2.1500 -2.1500 -2.0954 -2.0954 -1.6601 -1.6601 -1.6012 -1.6012 -1.3566 -1.3566 -1.2268 -1.2268 0.0005 0.0005 0.1312 0.1312 2.3294 2.3294 2.6499 2.6499 2.8400 2.8400 2.9977 2.9977 3.1695 3.1695 3.5405 3.5405 3.8819 3.8819 3.9515 3.9515 4.2264 4.2264 4.3579 4.3579 9.1655 9.1655 9.2628 9.2628 9.6088 9.6088 9.7678 9.7678 10.5477 10.5477 10.7145 10.7147 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 0.2027 0.1547 ( 6841 PWs) bands (ev): -20.9660 -20.9660 -20.9540 -20.9540 -17.7753 -17.7753 -17.6681 -17.6681 -13.4921 -13.4921 -13.4667 -13.4667 -9.0664 -9.0664 -8.7840 -8.7840 -7.6122 -7.6122 -7.4387 -7.4387 -5.7537 -5.7537 -5.6599 -5.6599 -5.5800 -5.5800 -5.4290 -5.4290 -2.1435 -2.1435 -2.1095 -2.1095 -1.6656 -1.6656 -1.6045 -1.6045 -1.3482 -1.3482 -1.2273 -1.2273 0.0133 0.0133 0.1263 0.1263 2.3108 2.3108 2.6532 2.6532 2.8502 2.8502 3.0147 3.0147 3.1577 3.1577 3.5751 3.5751 3.8997 3.8997 3.9230 3.9230 4.1872 4.1872 4.3637 4.3637 9.1479 9.1479 9.1954 9.1954 9.6553 9.6553 9.7912 9.7912 10.5983 10.5983 10.6420 10.6420 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 0.2027-0.2397 ( 6847 PWs) bands (ev): -20.9625 -20.9625 -20.9576 -20.9576 -17.7754 -17.7754 -17.6680 -17.6680 -13.4922 -13.4922 -13.4665 -13.4665 -9.0667 -9.0667 -8.7826 -8.7826 -7.6197 -7.6197 -7.4315 -7.4315 -5.7530 -5.7530 -5.6696 -5.6696 -5.5809 -5.5809 -5.4189 -5.4189 -2.1335 -2.1335 -2.1112 -2.1112 -1.6687 -1.6687 -1.6241 -1.6241 -1.3377 -1.3377 -1.2258 -1.2258 -0.0012 -0.0012 0.1268 0.1268 2.3500 2.3500 2.6665 2.6665 2.8083 2.8083 3.0277 3.0277 3.1791 3.1791 3.5483 3.5483 3.8725 3.8725 3.9589 3.9589 4.2170 4.2170 4.3314 4.3314 9.1540 9.1540 9.2348 9.2348 9.6140 9.6140 9.7612 9.7612 10.5152 10.5152 10.6026 10.6026 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 = 0.2000-0.4055 0.0850 ( 6824 PWs) bands (ev): -20.9625 -20.9625 -20.9543 -20.9543 -17.7771 -17.7771 -17.6679 -17.6679 -13.4986 -13.4986 -13.4674 -13.4674 -9.0160 -9.0160 -8.9688 -8.9688 -7.5424 -7.5424 -7.4313 -7.4313 -5.7091 -5.7091 -5.6562 -5.6562 -5.5060 -5.5060 -5.4095 -5.4095 -2.1348 -2.1348 -2.1155 -2.1155 -1.6526 -1.6526 -1.5896 -1.5896 -1.0510 -1.0510 -1.0457 -1.0457 -0.3633 -0.3633 -0.1855 -0.1855 2.5033 2.5033 2.5569 2.5569 2.8215 2.8215 2.8771 2.8771 3.2659 3.2659 3.3255 3.3255 3.9269 3.9269 3.9655 3.9655 4.3240 4.3240 4.4378 4.4378 9.0941 9.0941 9.1692 9.1692 9.9141 9.9141 10.0768 10.0768 10.4489 10.4489 10.6033 10.6033 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 = 0.2000-0.4055 0.2821 ( 6850 PWs) bands (ev): -20.9624 -20.9624 -20.9544 -20.9544 -17.7772 -17.7772 -17.6681 -17.6681 -13.4985 -13.4985 -13.4673 -13.4673 -9.0120 -9.0120 -8.9683 -8.9683 -7.5421 -7.5421 -7.4332 -7.4332 -5.7132 -5.7132 -5.6480 -5.6480 -5.5052 -5.5052 -5.4188 -5.4188 -2.1360 -2.1360 -2.1287 -2.1287 -1.6665 -1.6665 -1.5835 -1.5835 -1.0451 -1.0451 -1.0363 -1.0363 -0.3656 -0.3656 -0.1815 -0.1815 2.4819 2.4819 2.5849 2.5849 2.8386 2.8386 2.9158 2.9158 3.2819 3.2819 3.3303 3.3303 3.8707 3.8707 3.9576 3.9576 4.3212 4.3212 4.4117 4.4117 9.1018 9.1018 9.1430 9.1430 9.7865 9.7865 10.0266 10.0266 10.3979 10.3979 10.5583 10.5583 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 ( 6842 PWs) bands (ev): -20.9546 -20.9546 -20.9471 -20.9471 -17.7431 -17.7431 -17.7029 -17.7029 -13.4740 -13.4740 -13.4673 -13.4673 -8.9545 -8.9545 -8.7942 -8.7942 -7.6371 -7.6371 -7.5586 -7.5586 -5.8204 -5.8204 -5.7794 -5.7794 -5.6378 -5.6378 -5.5916 -5.5916 -2.2438 -2.2438 -2.1830 -2.1830 -1.6180 -1.6180 -1.5592 -1.5592 -1.2472 -1.2472 -1.2249 -1.2249 0.1836 0.1836 0.1871 0.1871 2.5459 2.5459 2.6590 2.6590 2.6906 2.6906 3.0827 3.0827 3.1745 3.1745 3.2304 3.2304 3.9458 3.9458 4.0508 4.0508 4.2226 4.2226 4.2877 4.2877 9.2665 9.2665 9.4131 9.4131 9.5625 9.5625 9.9385 9.9385 10.9759 10.9759 11.0672 11.0673 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 0.1972 ( 6843 PWs) bands (ev): -20.9528 -20.9528 -20.9489 -20.9489 -17.7433 -17.7433 -17.7030 -17.7030 -13.4740 -13.4740 -13.4672 -13.4672 -8.9541 -8.9541 -8.7952 -8.7952 -7.6382 -7.6382 -7.5518 -7.5518 -5.8131 -5.8131 -5.7619 -5.7619 -5.6568 -5.6568 -5.5968 -5.5968 -2.2235 -2.2235 -2.2040 -2.2040 -1.6272 -1.6272 -1.5736 -1.5736 -1.2532 -1.2532 -1.2290 -1.2290 0.1769 0.1769 0.1906 0.1906 2.5596 2.5596 2.6479 2.6479 2.6845 2.6845 3.0737 3.0737 3.1839 3.1839 3.2619 3.2619 3.9849 3.9849 4.0721 4.0721 4.1950 4.1950 4.2890 4.2890 9.1916 9.1916 9.3737 9.3737 9.6284 9.6284 9.9832 9.9832 11.0811 11.0811 11.1955 11.1956 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 0.2027-0.0425 ( 6850 PWs) bands (ev): -20.9527 -20.9527 -20.9469 -20.9469 -17.7416 -17.7416 -17.7006 -17.7006 -13.4862 -13.4862 -13.4765 -13.4765 -8.9932 -8.9932 -8.8753 -8.8753 -7.6269 -7.6269 -7.4869 -7.4869 -5.8088 -5.8088 -5.7126 -5.7126 -5.6632 -5.6632 -5.4806 -5.4806 -2.2002 -2.2002 -2.1592 -2.1592 -1.6154 -1.6154 -1.6010 -1.6010 -1.2287 -1.2287 -1.1777 -1.1777 0.0387 0.0387 0.1106 0.1106 2.3806 2.3806 2.5796 2.5796 2.7482 2.7482 2.8711 2.8711 3.3310 3.3310 3.5119 3.5119 3.9193 3.9193 3.9884 3.9884 4.2574 4.2574 4.2900 4.2900 9.3512 9.3512 9.4039 9.4039 9.7427 9.7427 9.8140 9.8140 10.8353 10.8354 11.0094 11.0094 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 0.2027 0.1547 ( 6854 PWs) bands (ev): -20.9520 -20.9520 -20.9475 -20.9475 -17.7417 -17.7417 -17.7008 -17.7008 -13.4862 -13.4862 -13.4764 -13.4764 -8.9913 -8.9913 -8.8739 -8.8739 -7.6296 -7.6296 -7.4886 -7.4886 -5.8113 -5.8113 -5.7535 -5.7535 -5.6143 -5.6143 -5.4755 -5.4755 -2.2033 -2.2033 -2.1679 -2.1679 -1.6347 -1.6347 -1.6026 -1.6026 -1.2249 -1.2249 -1.1782 -1.1782 0.0436 0.0436 0.1097 0.1097 2.3775 2.3775 2.6080 2.6080 2.7275 2.7275 2.8569 2.8569 3.3460 3.3460 3.5303 3.5303 3.9432 3.9432 3.9932 3.9932 4.2057 4.2057 4.3019 4.3019 9.3505 9.3505 9.4490 9.4490 9.7097 9.7097 9.8027 9.8027 10.9652 10.9652 11.0495 11.0496 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 0.2027-0.2397 ( 6850 PWs) bands (ev): -20.9507 -20.9507 -20.9488 -20.9488 -17.7418 -17.7418 -17.7007 -17.7007 -13.4863 -13.4863 -13.4764 -13.4764 -8.9929 -8.9929 -8.8743 -8.8743 -7.6291 -7.6291 -7.4828 -7.4828 -5.7961 -5.7961 -5.7500 -5.7500 -5.6115 -5.6115 -5.5028 -5.5028 -2.2040 -2.2040 -2.1747 -2.1747 -1.6280 -1.6280 -1.6027 -1.6027 -1.2259 -1.2259 -1.1824 -1.1824 0.0302 0.0302 0.1064 0.1064 2.4430 2.4430 2.6172 2.6172 2.7512 2.7512 2.8615 2.8615 3.3417 3.3417 3.5200 3.5200 3.8848 3.8848 3.9257 3.9257 4.2628 4.2628 4.3147 4.3147 9.3269 9.3269 9.4452 9.4452 9.6699 9.6699 9.8240 9.8240 10.9029 10.9029 11.0159 11.0159 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 = 0.4000-0.4055 0.0850 ( 6826 PWs) bands (ev): -20.9503 -20.9503 -20.9471 -20.9471 -17.7401 -17.7401 -17.6983 -17.6983 -13.4980 -13.4980 -13.4861 -13.4861 -9.0059 -9.0059 -8.9775 -8.9775 -7.5538 -7.5538 -7.4838 -7.4838 -5.7619 -5.7619 -5.7263 -5.7263 -5.5281 -5.5281 -5.4903 -5.4903 -2.1602 -2.1602 -2.1311 -2.1311 -1.6739 -1.6739 -1.5676 -1.5676 -1.1759 -1.1759 -1.1277 -1.1277 -0.0943 -0.0943 -0.0091 -0.0091 2.2534 2.2534 2.2866 2.2866 2.9515 2.9515 2.9762 2.9762 3.4184 3.4184 3.4437 3.4437 3.8984 3.8984 3.9903 3.9903 4.2786 4.2786 4.3841 4.3841 9.2683 9.2683 9.3055 9.3055 9.7383 9.7383 9.7692 9.7692 10.8664 10.8664 11.1356 11.1357 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 = 0.4000-0.4055 0.2821 ( 6857 PWs) bands (ev): -20.9502 -20.9502 -20.9471 -20.9471 -17.7402 -17.7402 -17.6985 -17.6985 -13.4979 -13.4979 -13.4860 -13.4860 -9.0033 -9.0033 -8.9760 -8.9760 -7.5559 -7.5559 -7.4880 -7.4880 -5.7801 -5.7801 -5.7342 -5.7342 -5.5108 -5.5108 -5.4670 -5.4670 -2.1792 -2.1792 -2.1309 -2.1309 -1.6949 -1.6949 -1.5742 -1.5742 -1.1637 -1.1637 -1.1255 -1.1255 -0.1005 -0.1005 -0.0112 -0.0112 2.2876 2.2876 2.3474 2.3474 2.9206 2.9206 2.9750 2.9750 3.4182 3.4182 3.4379 3.4379 3.9259 3.9259 3.9770 3.9770 4.2422 4.2422 4.3574 4.3574 9.2113 9.2113 9.3728 9.3728 9.6635 9.6635 9.8210 9.8210 10.9221 10.9221 11.1647 11.1647 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 7.1940 ev ! total energy = -318.20168719 Ry Harris-Foulkes estimate = -318.20168719 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -75.64038022 Ry hartree contribution = 66.83196859 Ry xc contribution = -96.73897055 Ry ewald contribution = -212.65430501 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaN3Cl.save init_run : 1.91s CPU 2.02s WALL ( 1 calls) electrons : 52.97s CPU 54.12s WALL ( 1 calls) Called by init_run: wfcinit : 1.19s CPU 1.22s WALL ( 1 calls) potinit : 0.09s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 43.48s CPU 44.13s WALL ( 11 calls) sum_band : 7.52s CPU 7.80s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 1.94s CPU 2.16s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.20s WALL ( 483 calls) cegterg : 41.19s CPU 41.72s WALL ( 231 calls) Called by sum_band: sum_band:bec : 1.27s CPU 1.25s WALL ( 231 calls) addusdens : 1.36s CPU 1.56s WALL ( 11 calls) Called by *egterg: h_psi : 24.23s CPU 24.60s WALL ( 1072 calls) s_psi : 2.37s CPU 2.32s WALL ( 1072 calls) g_psi : 0.07s CPU 0.07s WALL ( 820 calls) cdiaghg : 10.14s CPU 10.34s WALL ( 1051 calls) cegterg:over : 1.80s CPU 1.84s WALL ( 820 calls) cegterg:upda : 1.58s CPU 1.53s WALL ( 820 calls) cegterg:last : 0.55s CPU 0.51s WALL ( 231 calls) cdiaghg:chol : 0.68s CPU 0.61s WALL ( 1051 calls) cdiaghg:inve : 0.35s CPU 0.40s WALL ( 1051 calls) cdiaghg:para : 0.74s CPU 0.72s WALL ( 2102 calls) Called by h_psi: h_psi:vloc : 19.20s CPU 19.50s WALL ( 1072 calls) h_psi:vnl : 4.90s CPU 4.98s WALL ( 1072 calls) add_vuspsi : 2.61s CPU 2.61s WALL ( 1072 calls) General routines calbec : 3.11s CPU 3.21s WALL ( 1303 calls) fft : 0.28s CPU 0.27s WALL ( 356 calls) ffts : 0.01s CPU 0.02s WALL ( 92 calls) fftw : 20.92s CPU 21.21s WALL ( 226956 calls) interpolate : 0.07s CPU 0.06s WALL ( 92 calls) Parallel routines fft_scatter : 8.21s CPU 8.25s WALL ( 227404 calls) PWSCF : 0m58.98s CPU 1m 1.28s WALL This run was terminated on: 13:56:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=