Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:12 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 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 58 32 9 2424 1017 161 Max 59 33 10 2429 1035 168 Sum 2099 1187 349 87361 36889 5933 bravais-lattice index = 14 lattice parameter (alat) = 7.5154 a.u. unit-cell volume = 875.6248 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 7.515440 celldm(2)= 1.429218 celldm(3)= 1.443299 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 1.429218 0.000000 ) a(3) = ( 0.000000 0.000000 1.443299 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.699683 -0.000000 ) b(3) = ( 0.000000 0.000000 0.692857 ) PseudoPot. # 1 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. # 2 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. # 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 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) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.7146090 ) ( 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 [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.7146090 ) ( 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 [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1732143), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.3464286), wk = 0.0104167 k( 4) = ( 0.0000000 0.1749208 -0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.1749208 0.1732143), wk = 0.0416667 k( 6) = ( 0.0000000 0.1749208 -0.3464286), wk = 0.0208333 k( 7) = ( 0.0000000 -0.3498417 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.3498417 0.1732143), wk = 0.0208333 k( 9) = ( 0.0000000 -0.3498417 -0.3464286), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.1732143), wk = 0.0208333 k( 12) = ( 0.1666667 -0.0000000 -0.3464286), wk = 0.0208333 k( 13) = ( 0.1666667 0.1749208 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1749208 0.1732143), wk = 0.0416667 k( 15) = ( 0.1666667 0.1749208 -0.3464286), wk = 0.0416667 k( 16) = ( 0.1666667 -0.3498417 0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.3498417 0.1732143), wk = 0.0208333 k( 18) = ( 0.1666667 -0.3498417 -0.3464286), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.1732143), wk = 0.0208333 k( 21) = ( 0.3333333 -0.0000000 -0.3464286), wk = 0.0208333 k( 22) = ( 0.3333333 0.1749208 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.1749208 0.1732143), wk = 0.0416667 k( 24) = ( 0.3333333 0.1749208 -0.3464286), wk = 0.0416667 k( 25) = ( 0.3333333 -0.3498417 0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.3498417 0.1732143), wk = 0.0208333 k( 27) = ( 0.3333333 -0.3498417 -0.3464286), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.1732143), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.3464286), wk = 0.0104167 k( 31) = ( -0.5000000 0.1749208 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.1749208 0.1732143), wk = 0.0416667 k( 33) = ( -0.5000000 0.1749208 -0.3464286), wk = 0.0208333 k( 34) = ( -0.5000000 -0.3498417 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.3498417 0.1732143), wk = 0.0208333 k( 36) = ( -0.5000000 -0.3498417 -0.3464286), wk = 0.0104167 k( 37) = ( -0.1666667 0.0000000 0.1732143), wk = 0.0208333 k( 38) = ( -0.1666667 -0.1749208 0.1732143), wk = 0.0416667 k( 39) = ( -0.1666667 0.3498417 0.1732143), wk = 0.0208333 k( 40) = ( -0.3333333 0.0000000 0.1732143), wk = 0.0208333 k( 41) = ( -0.3333333 -0.1749208 0.1732143), wk = 0.0416667 k( 42) = ( -0.3333333 0.3498417 0.1732143), wk = 0.0208333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0208333 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 10) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.1666667 -0.0000000 0.2500000), wk = 0.0208333 k( 12) = ( 0.1666667 -0.0000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 15) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 -0.5000000 -0.0000000), wk = 0.0208333 k( 17) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0208333 k( 18) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0208333 k( 19) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0208333 k( 21) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0208333 k( 22) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0416667 k( 24) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0416667 k( 25) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0208333 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0208333 k( 28) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0104167 k( 29) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0208333 k( 30) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0104167 k( 31) = ( -0.5000000 0.2500000 0.0000000), wk = 0.0208333 k( 32) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0416667 k( 33) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0208333 k( 34) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0208333 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 k( 37) = ( -0.1666667 0.0000000 0.2500000), wk = 0.0208333 k( 38) = ( -0.1666667 -0.2500000 0.2500000), wk = 0.0416667 k( 39) = ( -0.1666667 0.5000000 0.2500000), wk = 0.0208333 k( 40) = ( -0.3333333 0.0000000 0.2500000), wk = 0.0208333 k( 41) = ( -0.3333333 -0.2500000 0.2500000), wk = 0.0416667 k( 42) = ( -0.3333333 0.5000000 0.2500000), wk = 0.0208333 Dense grid: 87361 G-vectors FFT dimensions: ( 45, 64, 64) Smooth grid: 36889 G-vectors FFT dimensions: ( 36, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 272, 40) NL pseudopotentials 0.26 Mb ( 136, 124) Each V/rho on FFT grid 0.09 Mb ( 5760) Each G-vector array 0.02 Mb ( 2426) G-vector shells 0.01 Mb ( 1215) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 272, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.15 Mb ( 124, 2, 40) Arrays for rho mixing 0.70 Mb ( 5760, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 31.99989, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 7.3 secs total energy = -134.22755119 Ry Harris-Foulkes estimate = -135.16448161 Ry estimated scf accuracy < 1.21474455 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 4.0 total cpu time spent up to now is 11.5 secs total energy = -134.29723425 Ry Harris-Foulkes estimate = -135.39565826 Ry estimated scf accuracy < 2.58550326 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.80E-03, avg # of iterations = 2.7 total cpu time spent up to now is 15.0 secs total energy = -134.78261551 Ry Harris-Foulkes estimate = -134.83361942 Ry estimated scf accuracy < 0.11572544 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 2.6 total cpu time spent up to now is 18.5 secs total energy = -134.80657068 Ry Harris-Foulkes estimate = -134.81144104 Ry estimated scf accuracy < 0.01034068 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 2.7 total cpu time spent up to now is 21.9 secs total energy = -134.80859116 Ry Harris-Foulkes estimate = -134.80864114 Ry estimated scf accuracy < 0.00021316 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-07, avg # of iterations = 4.1 total cpu time spent up to now is 26.1 secs total energy = -134.80864100 Ry Harris-Foulkes estimate = -134.80864508 Ry estimated scf accuracy < 0.00000831 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-08, avg # of iterations = 2.4 total cpu time spent up to now is 29.6 secs total energy = -134.80864283 Ry Harris-Foulkes estimate = -134.80864286 Ry estimated scf accuracy < 0.00000037 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 2.3 total cpu time spent up to now is 33.0 secs total energy = -134.80864291 Ry Harris-Foulkes estimate = -134.80864291 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 36.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4601 PWs) bands (ev): -18.1145 -18.1145 -17.9248 -17.9248 -16.2809 -16.2809 -16.2532 -16.2532 -8.3010 -8.3010 -8.0418 -8.0418 -5.1255 -5.1255 -4.4990 -4.4990 -4.1047 -4.1047 -4.0265 -4.0265 -2.9259 -2.9259 -2.8428 -2.8428 -1.7712 -1.7712 -1.4023 -1.4023 -1.4004 -1.4004 -1.2691 -1.2691 4.7993 4.7993 5.1769 5.1769 5.3345 5.3346 5.5592 5.5594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1732 ( 4603 PWs) bands (ev): -18.0806 -18.0806 -17.9272 -17.9272 -16.3174 -16.3174 -16.2819 -16.2819 -8.1853 -8.1853 -7.9228 -7.9228 -5.0165 -5.0165 -4.4382 -4.4382 -4.1702 -4.1702 -4.0986 -4.0986 -3.1579 -3.1579 -3.0805 -3.0805 -1.8257 -1.8257 -1.4885 -1.4885 -1.4340 -1.4340 -1.3337 -1.3337 5.1898 5.1898 5.2172 5.2172 5.6972 5.6972 5.8494 5.8494 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3464 ( 4592 PWs) bands (ev): -18.0374 -18.0374 -17.9382 -17.9382 -16.3470 -16.3470 -16.3179 -16.3179 -8.0615 -8.0615 -7.7966 -7.7966 -4.8548 -4.8548 -4.3583 -4.3583 -4.3427 -4.3427 -4.1396 -4.1396 -3.3831 -3.3831 -3.3242 -3.3242 -1.8347 -1.8347 -1.5571 -1.5571 -1.5070 -1.5070 -1.4142 -1.4142 5.3600 5.3600 5.7845 5.7845 5.8898 5.8898 6.2220 6.2220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1749-0.0000 ( 4597 PWs) bands (ev): -18.0868 -18.0868 -17.9526 -17.9526 -16.2773 -16.2773 -16.2579 -16.2579 -8.2695 -8.2695 -8.0870 -8.0870 -4.9912 -4.9912 -4.4416 -4.4416 -4.2453 -4.2453 -4.1496 -4.1496 -2.8982 -2.8982 -2.8136 -2.8136 -1.7046 -1.7046 -1.4565 -1.4565 -1.3816 -1.3816 -1.2892 -1.2892 4.8385 4.8385 5.1210 5.1210 5.2925 5.2925 5.5482 5.5482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1749 0.1732 ( 4598 PWs) bands (ev): -18.0574 -18.0574 -17.9488 -17.9488 -16.3138 -16.3138 -16.2886 -16.2886 -8.1525 -8.1525 -7.9674 -7.9674 -4.9042 -4.9042 -4.3893 -4.3893 -4.3143 -4.3143 -4.1531 -4.1531 -3.1279 -3.1279 -3.0375 -3.0375 -1.8097 -1.8097 -1.5113 -1.5113 -1.4722 -1.4722 -1.3632 -1.3632 5.1366 5.1366 5.4491 5.4491 5.6640 5.6640 5.7203 5.7203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1749-0.3464 ( 4618 PWs) bands (ev): -18.0213 -18.0213 -17.9510 -17.9510 -16.3455 -16.3455 -16.3248 -16.3248 -8.0274 -8.0274 -7.8404 -7.8404 -4.7790 -4.7790 -4.4315 -4.4315 -4.3227 -4.3227 -4.1680 -4.1680 -3.3506 -3.3506 -3.2632 -3.2632 -1.8718 -1.8718 -1.6017 -1.6017 -1.5490 -1.5490 -1.4493 -1.4493 5.4338 5.4338 5.9361 5.9361 6.0490 6.0490 6.0818 6.0818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3498 0.0000 ( 4616 PWs) bands (ev): -18.0197 -18.0197 -18.0197 -18.0197 -16.2681 -16.2681 -16.2681 -16.2681 -8.1850 -8.1850 -8.1850 -8.1850 -4.6447 -4.6447 -4.6447 -4.6447 -4.2999 -4.2999 -4.2999 -4.2999 -2.8346 -2.8346 -2.8346 -2.8346 -1.5715 -1.5715 -1.5715 -1.5715 -1.3359 -1.3359 -1.3359 -1.3359 4.8704 4.8704 4.8704 4.8704 5.5551 5.5553 5.5553 5.5554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3498 0.1732 ( 4622 PWs) bands (ev): -18.0024 -18.0024 -18.0024 -18.0024 -16.3027 -16.3027 -16.3027 -16.3027 -8.0658 -8.0658 -8.0658 -8.0658 -4.6239 -4.6239 -4.6239 -4.6239 -4.2713 -4.2713 -4.2713 -4.2713 -3.0548 -3.0548 -3.0548 -3.0548 -1.6861 -1.6861 -1.6861 -1.6861 -1.4242 -1.4242 -1.4242 -1.4242 5.2355 5.2355 5.2355 5.2355 5.7946 5.7946 5.7947 5.7947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.3498-0.3464 ( 4604 PWs) bands (ev): -17.9844 -17.9844 -17.9844 -17.9844 -16.3378 -16.3378 -16.3378 -16.3378 -7.9386 -7.9386 -7.9386 -7.9386 -4.6077 -4.6077 -4.6077 -4.6077 -4.2415 -4.2415 -4.2415 -4.2415 -3.2676 -3.2676 -3.2676 -3.2676 -1.7997 -1.7997 -1.7997 -1.7997 -1.5114 -1.5114 -1.5114 -1.5114 5.6876 5.6876 5.6876 5.6876 6.0511 6.0511 6.0512 6.0512 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 4604 PWs) bands (ev): -18.0913 -18.0913 -17.9262 -17.9262 -16.2732 -16.2732 -16.2495 -16.2495 -8.2712 -8.2712 -8.0435 -8.0435 -5.0435 -5.0435 -4.6212 -4.6212 -4.2910 -4.2910 -4.0898 -4.0898 -2.9033 -2.9033 -2.8155 -2.8155 -1.7331 -1.7331 -1.5001 -1.5001 -1.4259 -1.4259 -1.3803 -1.3803 4.9854 4.9854 5.1533 5.1533 5.2850 5.2851 5.3177 5.3180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1732 ( 4616 PWs) bands (ev): -18.0595 -18.0595 -17.9260 -17.9260 -16.3096 -16.3096 -16.2787 -16.2787 -8.1557 -8.1557 -7.9254 -7.9254 -4.9416 -4.9416 -4.5629 -4.5629 -4.3011 -4.3011 -4.1818 -4.1818 -3.1330 -3.1330 -3.0482 -3.0482 -1.8101 -1.8101 -1.6051 -1.6051 -1.4883 -1.4883 -1.4379 -1.4379 5.2173 5.2173 5.4392 5.4392 5.5487 5.5487 5.6908 5.6909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.3464 ( 4608 PWs) bands (ev): -18.0196 -18.0196 -17.9331 -17.9331 -16.3400 -16.3400 -16.3143 -16.3143 -8.0321 -8.0321 -7.8004 -7.8004 -4.7924 -4.7924 -4.4874 -4.4874 -4.3545 -4.3545 -4.3003 -4.3003 -3.3551 -3.3551 -3.2860 -3.2860 -1.8416 -1.8416 -1.6900 -1.6900 -1.5822 -1.5822 -1.5195 -1.5195 5.4286 5.4286 5.7403 5.7403 6.0600 6.0600 6.0915 6.0915 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1749-0.0000 ( 4620 PWs) bands (ev): -18.0671 -18.0671 -17.9503 -17.9503 -16.2700 -16.2700 -16.2533 -16.2533 -8.2422 -8.2422 -8.0816 -8.0816 -4.9910 -4.9910 -4.5030 -4.5030 -4.4897 -4.4897 -4.1033 -4.1033 -2.8783 -2.8783 -2.8081 -2.8081 -1.6993 -1.6993 -1.4969 -1.4969 -1.4680 -1.4680 -1.3708 -1.3708 4.9603 4.9603 5.1276 5.1276 5.2906 5.2906 5.3833 5.3835 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1749 0.1732 ( 4610 PWs) bands (ev): -18.0393 -18.0393 -17.9448 -17.9448 -16.3062 -16.3062 -16.2843 -16.2843 -8.1258 -8.1258 -7.9632 -7.9632 -4.8975 -4.8975 -4.4720 -4.4720 -4.4694 -4.4694 -4.1818 -4.1818 -3.1048 -3.1048 -3.0331 -3.0331 -1.7884 -1.7884 -1.5893 -1.5893 -1.5695 -1.5695 -1.4224 -1.4224 5.2099 5.2099 5.4524 5.4524 5.5496 5.5496 5.7460 5.7460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1749-0.3464 ( 4596 PWs) bands (ev): -18.0056 -18.0056 -17.9443 -17.9443 -16.3382 -16.3382 -16.3199 -16.3199 -8.0012 -8.0012 -7.8375 -7.8375 -4.7629 -4.7629 -4.4728 -4.4728 -4.4338 -4.4338 -4.2921 -4.2921 -3.3234 -3.3234 -3.2590 -3.2590 -1.8411 -1.8411 -1.6907 -1.6907 -1.6614 -1.6614 -1.5022 -1.5022 5.4607 5.4608 5.8361 5.8362 5.8772 5.8772 6.1987 6.1987 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3498 0.0000 ( 4574 PWs) bands (ev): -18.0086 -18.0086 -18.0086 -18.0086 -16.2620 -16.2620 -16.2620 -16.2620 -8.1668 -8.1668 -8.1660 -8.1660 -4.7957 -4.7957 -4.7925 -4.7925 -4.2711 -4.2711 -4.2672 -4.2672 -2.8282 -2.8282 -2.8275 -2.8275 -1.6087 -1.6087 -1.6065 -1.6065 -1.4082 -1.4082 -1.4076 -1.4076 4.9939 4.9939 4.9941 4.9941 5.3537 5.3537 5.3561 5.3561 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3498 0.1732 ( 4602 PWs) bands (ev): -17.9914 -17.9914 -17.9914 -17.9914 -16.2963 -16.2963 -16.2963 -16.2963 -8.0488 -8.0488 -8.0479 -8.0479 -4.7307 -4.7307 -4.7285 -4.7285 -4.2974 -4.2974 -4.2946 -4.2946 -3.0492 -3.0492 -3.0480 -3.0480 -1.7163 -1.7163 -1.7151 -1.7151 -1.4831 -1.4831 -1.4831 -1.4831 5.2747 5.2747 5.2757 5.2757 5.6837 5.6837 5.6860 5.6860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.3498-0.3464 ( 4616 PWs) bands (ev): -17.9736 -17.9736 -17.9736 -17.9736 -16.3310 -16.3310 -16.3310 -16.3310 -7.9229 -7.9229 -7.9221 -7.9221 -4.6481 -4.6481 -4.6475 -4.6475 -4.3456 -4.3456 -4.3452 -4.3452 -3.2641 -3.2641 -3.2629 -3.2629 -1.8019 -1.8019 -1.8018 -1.8018 -1.5766 -1.5766 -1.5760 -1.5760 5.6132 5.6132 5.6148 5.6148 6.0339 6.0339 6.0393 6.0393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 4620 PWs) bands (ev): -18.0349 -18.0349 -17.9388 -17.9388 -16.2566 -16.2566 -16.2431 -16.2431 -8.1968 -8.1968 -8.0612 -8.0612 -4.8499 -4.8499 -4.8059 -4.8059 -4.6558 -4.6558 -4.2633 -4.2633 -2.8476 -2.8476 -2.7811 -2.7811 -1.6962 -1.6962 -1.6319 -1.6319 -1.6267 -1.6267 -1.4541 -1.4541 4.7849 4.7849 4.8629 4.8629 5.1049 5.1049 5.1766 5.1767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1732 ( 4630 PWs) bands (ev): -18.0092 -18.0092 -17.9313 -17.9313 -16.2920 -16.2920 -16.2740 -16.2740 -8.0816 -8.0816 -7.9451 -7.9451 -4.7935 -4.7935 -4.7335 -4.7335 -4.6443 -4.6443 -4.2925 -4.2925 -3.0736 -3.0736 -3.0063 -3.0063 -1.8247 -1.8247 -1.7451 -1.7451 -1.7348 -1.7348 -1.5296 -1.5296 5.1599 5.1599 5.2651 5.2651 5.3008 5.3008 5.6303 5.6303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.3464 ( 4624 PWs) bands (ev): -17.9786 -17.9786 -17.9279 -17.9279 -16.3242 -16.3242 -16.3087 -16.3087 -7.9586 -7.9586 -7.8218 -7.8218 -4.7284 -4.7284 -4.6448 -4.6448 -4.6282 -4.6282 -4.3525 -4.3525 -3.2929 -3.2929 -3.2336 -3.2336 -1.9375 -1.9375 -1.8522 -1.8522 -1.8266 -1.8266 -1.6326 -1.6326 5.5801 5.5801 5.6135 5.6135 5.7551 5.7551 6.0646 6.0646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1749-0.0000 ( 4616 PWs) bands (ev): -18.0205 -18.0205 -17.9525 -17.9525 -16.2546 -16.2546 -16.2451 -16.2451 -8.1766 -8.1766 -8.0805 -8.0805 -5.0630 -5.0630 -4.8561 -4.8561 -4.4837 -4.4837 -4.1661 -4.1661 -2.8348 -2.8348 -2.7975 -2.7975 -1.7631 -1.7631 -1.6877 -1.6877 -1.5372 -1.5372 -1.4358 -1.4358 4.8912 4.8912 4.9122 4.9122 5.1593 5.1593 5.2286 5.2286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1749 0.1732 ( 4617 PWs) bands (ev): -17.9973 -17.9973 -17.9422 -17.9422 -16.2896 -16.2896 -16.2768 -16.2768 -8.0612 -8.0612 -7.9645 -7.9645 -4.9661 -4.9661 -4.7968 -4.7968 -4.4889 -4.4889 -4.2450 -4.2450 -3.0582 -3.0582 -3.0247 -3.0247 -1.8532 -1.8532 -1.8053 -1.8053 -1.6344 -1.6344 -1.4878 -1.4878 5.1603 5.1603 5.1929 5.1929 5.4392 5.4392 5.7196 5.7196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1749-0.3464 ( 4620 PWs) bands (ev): -17.9704 -17.9704 -17.9345 -17.9345 -16.3224 -16.3224 -16.3114 -16.3114 -7.9381 -7.9381 -7.8413 -7.8413 -4.8279 -4.8279 -4.7229 -4.7229 -4.5123 -4.5123 -4.3687 -4.3687 -3.2757 -3.2757 -3.2527 -3.2527 -1.9079 -1.9079 -1.9041 -1.9041 -1.7397 -1.7397 -1.5746 -1.5746 5.4196 5.4196 5.5855 5.5855 5.8607 5.8607 6.1586 6.1586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3498 0.0000 ( 4604 PWs) bands (ev): -17.9862 -17.9862 -17.9861 -17.9861 -16.2498 -16.2498 -16.2498 -16.2498 -8.1286 -8.1286 -8.1277 -8.1277 -5.0692 -5.0692 -5.0672 -5.0672 -4.2153 -4.2153 -4.2128 -4.2128 -2.8172 -2.8172 -2.8165 -2.8165 -1.7663 -1.7663 -1.7639 -1.7639 -1.4549 -1.4549 -1.4542 -1.4542 5.0117 5.0117 5.0122 5.0122 5.2103 5.2103 5.2108 5.2108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3498 0.1732 ( 4608 PWs) bands (ev): -17.9693 -17.9693 -17.9692 -17.9692 -16.2834 -16.2834 -16.2834 -16.2834 -8.0129 -8.0129 -8.0120 -8.0120 -4.9737 -4.9737 -4.9724 -4.9724 -4.2932 -4.2932 -4.2916 -4.2916 -3.0424 -3.0424 -3.0415 -3.0415 -1.8561 -1.8561 -1.8547 -1.8547 -1.5092 -1.5092 -1.5089 -1.5089 5.1586 5.1586 5.1589 5.1589 5.6693 5.6695 5.6709 5.6710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3498-0.3464 ( 4616 PWs) bands (ev): -17.9518 -17.9518 -17.9517 -17.9517 -16.3173 -16.3173 -16.3173 -16.3173 -7.8897 -7.8897 -7.8888 -7.8888 -4.8361 -4.8361 -4.8355 -4.8355 -4.4189 -4.4189 -4.4182 -4.4182 -3.2656 -3.2656 -3.2646 -3.2646 -1.9056 -1.9056 -1.9050 -1.9050 -1.5972 -1.5972 -1.5972 -1.5972 5.4143 5.4143 5.4144 5.4144 6.1007 6.1007 6.1038 6.1038 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 4604 PWs) bands (ev): -17.9757 -17.9757 -17.9757 -17.9757 -16.2440 -16.2440 -16.2440 -16.2440 -8.1147 -8.1147 -8.1147 -8.1147 -4.8808 -4.8808 -4.8808 -4.8808 -4.5294 -4.5294 -4.5294 -4.5294 -2.7925 -2.7925 -2.7925 -2.7925 -1.7618 -1.7618 -1.7618 -1.7618 -1.5302 -1.5302 -1.5302 -1.5302 4.6384 4.6384 4.6384 4.6384 5.0981 5.0981 5.0981 5.0981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1732 ( 4636 PWs) bands (ev): -17.9589 -17.9589 -17.9589 -17.9589 -16.2774 -16.2774 -16.2774 -16.2774 -7.9996 -7.9996 -7.9996 -7.9996 -4.8474 -4.8474 -4.8474 -4.8474 -4.4942 -4.4942 -4.4942 -4.4942 -3.0156 -3.0156 -3.0156 -3.0156 -1.8918 -1.8918 -1.8918 -1.8918 -1.6432 -1.6432 -1.6432 -1.6432 5.0524 5.0524 5.0524 5.0524 5.4443 5.4443 5.4443 5.4443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000-0.3464 ( 4648 PWs) bands (ev): -17.9415 -17.9415 -17.9415 -17.9415 -16.3111 -16.3111 -16.3111 -16.3111 -7.8770 -7.8770 -7.8770 -7.8770 -4.8140 -4.8140 -4.8140 -4.8140 -4.4571 -4.4571 -4.4571 -4.4571 -3.2359 -3.2359 -3.2359 -3.2359 -2.0195 -2.0195 -2.0195 -2.0195 -1.7541 -1.7541 -1.7541 -1.7541 5.5592 5.5592 5.5592 5.5592 5.8459 5.8459 5.8459 5.8459 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1749 0.0000 ( 4632 PWs) bands (ev): -17.9753 -17.9753 -17.9753 -17.9753 -16.2438 -16.2438 -16.2438 -16.2438 -8.1117 -8.1117 -8.1116 -8.1116 -5.0769 -5.0769 -5.0754 -5.0754 -4.3224 -4.3224 -4.3200 -4.3200 -2.8020 -2.8020 -2.8008 -2.8008 -1.8150 -1.8150 -1.8143 -1.8143 -1.4914 -1.4914 -1.4906 -1.4906 4.7471 4.7471 4.7473 4.7473 5.1946 5.1946 5.1960 5.1960 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1749 0.1732 ( 4626 PWs) bands (ev): -17.9585 -17.9585 -17.9585 -17.9585 -16.2771 -16.2771 -16.2771 -16.2771 -7.9968 -7.9968 -7.9967 -7.9967 -4.9955 -4.9955 -4.9945 -4.9945 -4.3648 -4.3648 -4.3632 -4.3632 -3.0275 -3.0275 -3.0263 -3.0263 -1.9271 -1.9271 -1.9269 -1.9269 -1.5633 -1.5633 -1.5626 -1.5626 5.0418 5.0418 5.0422 5.0422 5.5852 5.5852 5.5867 5.5867 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1749-0.3464 ( 4608 PWs) bands (ev): -17.9411 -17.9411 -17.9411 -17.9411 -16.3108 -16.3108 -16.3108 -16.3108 -7.8746 -7.8746 -7.8745 -7.8745 -4.8895 -4.8895 -4.8891 -4.8891 -4.4349 -4.4349 -4.4346 -4.4346 -3.2518 -3.2518 -3.2509 -3.2509 -2.0081 -2.0081 -2.0079 -2.0079 -1.6592 -1.6592 -1.6586 -1.6586 5.4063 5.4063 5.4069 5.4069 6.0233 6.0233 6.0252 6.0252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3498 0.0000 ( 4616 PWs) bands (ev): -17.9748 -17.9748 -17.9748 -17.9748 -16.2436 -16.2436 -16.2436 -16.2436 -8.1085 -8.1085 -8.1085 -8.1085 -5.1968 -5.1968 -5.1968 -5.1968 -4.1869 -4.1869 -4.1869 -4.1869 -2.8125 -2.8125 -2.8125 -2.8125 -1.8587 -1.8587 -1.8587 -1.8587 -1.4581 -1.4581 -1.4581 -1.4581 4.8623 4.8623 4.8623 4.8623 5.3034 5.3034 5.3034 5.3035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3498 0.1732 ( 4596 PWs) bands (ev): -17.9581 -17.9581 -17.9581 -17.9581 -16.2768 -16.2768 -16.2768 -16.2768 -7.9939 -7.9939 -7.9939 -7.9939 -5.0959 -5.0959 -5.0959 -5.0959 -4.2810 -4.2810 -4.2810 -4.2810 -3.0411 -3.0411 -3.0411 -3.0411 -1.9386 -1.9386 -1.9386 -1.9386 -1.5029 -1.5029 -1.5029 -1.5029 5.0501 5.0501 5.0501 5.0501 5.7195 5.7196 5.7196 5.7196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3498-0.3464 ( 4608 PWs) bands (ev): -17.9407 -17.9407 -17.9407 -17.9407 -16.3105 -16.3105 -16.3105 -16.3105 -7.8721 -7.8721 -7.8721 -7.8721 -4.9535 -4.9535 -4.9535 -4.9535 -4.4218 -4.4218 -4.4218 -4.4218 -3.2695 -3.2695 -3.2695 -3.2695 -1.9779 -1.9779 -1.9779 -1.9779 -1.5812 -1.5812 -1.5812 -1.5812 5.3117 5.3117 5.3117 5.3117 6.1519 6.1520 6.1520 6.1520 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.0000 0.1732 ( 4616 PWs) bands (ev): -18.0595 -18.0595 -17.9260 -17.9260 -16.3096 -16.3096 -16.2787 -16.2787 -8.1557 -8.1557 -7.9254 -7.9254 -4.9416 -4.9416 -4.5629 -4.5629 -4.3011 -4.3011 -4.1818 -4.1818 -3.1330 -3.1330 -3.0482 -3.0482 -1.8101 -1.8101 -1.6051 -1.6051 -1.4883 -1.4883 -1.4379 -1.4379 5.2173 5.2173 5.4392 5.4392 5.5487 5.5487 5.6909 5.6909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.1749 0.1732 ( 4610 PWs) bands (ev): -18.0393 -18.0393 -17.9448 -17.9448 -16.3062 -16.3062 -16.2843 -16.2843 -8.1258 -8.1258 -7.9632 -7.9632 -4.8975 -4.8975 -4.4720 -4.4720 -4.4694 -4.4694 -4.1818 -4.1818 -3.1048 -3.1048 -3.0331 -3.0331 -1.7884 -1.7884 -1.5893 -1.5893 -1.5695 -1.5695 -1.4224 -1.4224 5.2099 5.2099 5.4524 5.4524 5.5496 5.5496 5.7460 5.7460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.3498 0.1732 ( 4602 PWs) bands (ev): -17.9914 -17.9914 -17.9914 -17.9914 -16.2963 -16.2963 -16.2963 -16.2963 -8.0488 -8.0488 -8.0479 -8.0479 -4.7307 -4.7307 -4.7285 -4.7285 -4.2974 -4.2974 -4.2946 -4.2946 -3.0492 -3.0492 -3.0480 -3.0480 -1.7163 -1.7163 -1.7151 -1.7151 -1.4831 -1.4831 -1.4831 -1.4831 5.2747 5.2747 5.2757 5.2757 5.6837 5.6837 5.6860 5.6860 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.0000 0.1732 ( 4630 PWs) bands (ev): -18.0092 -18.0092 -17.9313 -17.9313 -16.2920 -16.2920 -16.2740 -16.2740 -8.0816 -8.0816 -7.9451 -7.9451 -4.7935 -4.7935 -4.7335 -4.7335 -4.6443 -4.6443 -4.2925 -4.2925 -3.0736 -3.0736 -3.0063 -3.0063 -1.8247 -1.8247 -1.7451 -1.7451 -1.7348 -1.7348 -1.5296 -1.5296 5.1599 5.1599 5.2651 5.2651 5.3008 5.3008 5.6303 5.6303 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.1749 0.1732 ( 4617 PWs) bands (ev): -17.9973 -17.9973 -17.9422 -17.9422 -16.2896 -16.2896 -16.2768 -16.2768 -8.0612 -8.0612 -7.9645 -7.9645 -4.9661 -4.9661 -4.7968 -4.7968 -4.4889 -4.4889 -4.2450 -4.2450 -3.0582 -3.0582 -3.0247 -3.0247 -1.8532 -1.8532 -1.8053 -1.8053 -1.6344 -1.6344 -1.4878 -1.4878 5.1603 5.1603 5.1929 5.1929 5.4392 5.4392 5.7196 5.7196 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3498 0.1732 ( 4608 PWs) bands (ev): -17.9693 -17.9693 -17.9692 -17.9692 -16.2834 -16.2834 -16.2834 -16.2834 -8.0129 -8.0129 -8.0120 -8.0120 -4.9737 -4.9737 -4.9724 -4.9724 -4.2932 -4.2932 -4.2916 -4.2916 -3.0424 -3.0424 -3.0415 -3.0415 -1.8561 -1.8561 -1.8547 -1.8547 -1.5092 -1.5092 -1.5089 -1.5089 5.1586 5.1586 5.1589 5.1589 5.6693 5.6695 5.6707 5.6709 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.1515 ev ! total energy = -134.80864291 Ry Harris-Foulkes estimate = -134.80864291 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -60.76328615 Ry hartree contribution = 40.91112450 Ry xc contribution = -41.97081863 Ry ewald contribution = -72.98566263 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CNCl.save init_run : 1.32s CPU 1.67s WALL ( 1 calls) electrons : 31.20s CPU 32.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.99s CPU 1.17s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 26.17s CPU 27.44s WALL ( 9 calls) sum_band : 4.44s CPU 4.52s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.55s CPU 0.56s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.10s WALL ( 798 calls) cegterg : 24.79s CPU 25.19s WALL ( 378 calls) Called by sum_band: sum_band:bec : 0.90s CPU 0.90s WALL ( 378 calls) addusdens : 0.38s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 16.88s CPU 17.20s WALL ( 1493 calls) s_psi : 0.82s CPU 0.85s WALL ( 1493 calls) g_psi : 0.03s CPU 0.04s WALL ( 1073 calls) cdiaghg : 5.84s CPU 5.65s WALL ( 1451 calls) cegterg:over : 0.64s CPU 0.74s WALL ( 1073 calls) cegterg:upda : 0.54s CPU 0.62s WALL ( 1073 calls) cegterg:last : 0.17s CPU 0.22s WALL ( 378 calls) cdiaghg:chol : 0.35s CPU 0.34s WALL ( 1451 calls) cdiaghg:inve : 0.18s CPU 0.15s WALL ( 1451 calls) cdiaghg:para : 0.36s CPU 0.34s WALL ( 2902 calls) Called by h_psi: h_psi:vloc : 14.66s CPU 15.02s WALL ( 1493 calls) h_psi:vnl : 2.16s CPU 2.13s WALL ( 1493 calls) add_vuspsi : 0.89s CPU 1.00s WALL ( 1493 calls) General routines calbec : 1.54s CPU 1.43s WALL ( 1871 calls) fft : 0.07s CPU 0.09s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 16.12s CPU 16.48s WALL ( 203008 calls) interpolate : 0.02s CPU 0.04s WALL ( 76 calls) Parallel routines fft_scatter : 5.95s CPU 6.31s WALL ( 203378 calls) PWSCF : 35.49s CPU 40.07s WALL This run was terminated on: 16:51:52 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=