Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 6:53 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 57 47 12 2407 1803 257 Max 58 48 13 2414 1822 264 Sum 4105 3403 931 173631 130437 18883 bravais-lattice index = 14 lattice parameter (alat) = 13.5628 a.u. unit-cell volume = 1764.1465 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 5 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 13.562816 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 4 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) 12 Sym. Ops., with inversion, found 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 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 173631 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 130437 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 472, 154) NL pseudopotentials 1.12 Mb ( 236, 312) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2408) G-vector shells 0.01 Mb ( 791) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.44 Mb ( 472, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.47 Mb ( 312, 2, 154) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 127.96217, renormalised to 128.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 89.8 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 total cpu time spent up to now is 20.2 secs total energy = -967.79584177 Ry Harris-Foulkes estimate = -970.31104832 Ry estimated scf accuracy < 3.42421682 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 4.1 total cpu time spent up to now is 33.1 secs total energy = -968.48588308 Ry Harris-Foulkes estimate = -970.39263986 Ry estimated scf accuracy < 3.99295649 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-03, avg # of iterations = 4.9 total cpu time spent up to now is 44.3 secs total energy = -969.24347418 Ry Harris-Foulkes estimate = -969.28821918 Ry estimated scf accuracy < 0.09613650 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-05, avg # of iterations = 6.2 total cpu time spent up to now is 58.4 secs total energy = -969.33304649 Ry Harris-Foulkes estimate = -969.34455970 Ry estimated scf accuracy < 0.03150968 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 3.8 total cpu time spent up to now is 67.7 secs total energy = -969.33596779 Ry Harris-Foulkes estimate = -969.33782685 Ry estimated scf accuracy < 0.00450094 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-06, avg # of iterations = 6.5 total cpu time spent up to now is 81.6 secs total energy = -969.33756164 Ry Harris-Foulkes estimate = -969.33760945 Ry estimated scf accuracy < 0.00013448 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-07, avg # of iterations = 3.8 total cpu time spent up to now is 91.6 secs total energy = -969.33758559 Ry Harris-Foulkes estimate = -969.33759396 Ry estimated scf accuracy < 0.00002503 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 3.6 total cpu time spent up to now is 102.4 secs total energy = -969.33758769 Ry Harris-Foulkes estimate = -969.33759158 Ry estimated scf accuracy < 0.00000884 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.91E-09, avg # of iterations = 3.2 total cpu time spent up to now is 111.9 secs total energy = -969.33758903 Ry Harris-Foulkes estimate = -969.33758923 Ry estimated scf accuracy < 0.00000040 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-10, avg # of iterations = 4.0 total cpu time spent up to now is 124.4 secs total energy = -969.33758944 Ry Harris-Foulkes estimate = -969.33758948 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.0 total cpu time spent up to now is 131.8 secs total energy = -969.33758940 Ry Harris-Foulkes estimate = -969.33758944 Ry estimated scf accuracy < 0.00000010 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-11, avg # of iterations = 3.2 total cpu time spent up to now is 142.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16361 PWs) bands (ev): -46.8212 -46.8212 -46.8151 -46.8151 -46.8151 -46.8151 -46.8151 -46.8151 -46.8122 -46.8122 -46.8122 -46.8122 -20.2865 -20.2865 -20.2491 -20.2491 -19.0176 -19.0176 -18.9259 -18.9259 -18.9259 -18.9259 -18.8979 -18.8979 -18.8979 -18.8979 -18.8684 -18.8684 -18.7891 -18.7891 -18.7466 -18.7466 -18.7385 -18.7385 -18.7260 -18.7260 -18.7260 -18.7260 -18.7172 -18.7172 -18.7172 -18.7172 -18.6892 -18.6892 -18.6892 -18.6892 -18.6760 -18.6760 -18.6640 -18.6640 -18.6640 -18.6640 -17.1221 -17.1221 -16.0667 -16.0667 -16.0596 -16.0596 -16.0499 -16.0499 -16.0498 -16.0498 -16.0445 -16.0445 -16.0444 -16.0444 -11.0816 -11.0816 -6.1056 -6.1056 -5.8104 -5.8104 -3.7848 -3.7848 -3.7601 -3.7601 -3.7601 -3.7601 -3.3277 -3.3277 -3.3035 -3.3035 -3.3034 -3.3034 -0.7231 -0.7231 -0.7231 -0.7231 -0.3068 -0.3068 -0.2803 -0.2803 -0.2803 -0.2803 -0.1491 -0.1491 -0.1061 -0.1061 -0.1060 -0.1060 -0.0934 -0.0934 -0.0934 -0.0934 0.9108 0.9108 0.9964 0.9964 0.9964 0.9964 1.1975 1.1975 1.2645 1.2645 1.2645 1.2645 1.7229 1.7229 1.7392 1.7392 1.7392 1.7392 2.0976 2.0976 2.1162 2.1162 2.1163 2.1163 6.7520 6.7520 10.5530 10.5530 10.5625 10.5625 10.5625 10.5625 10.7777 10.7778 11.1539 11.1539 11.2033 11.2033 11.2033 11.2033 11.4534 11.4534 11.4584 11.4585 11.4602 11.4602 11.4602 11.4602 11.7384 11.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3062 ( 16352 PWs) bands (ev): -46.8211 -46.8211 -46.8153 -46.8153 -46.8151 -46.8151 -46.8151 -46.8151 -46.8123 -46.8123 -46.8123 -46.8123 -20.2883 -20.2883 -20.2623 -20.2623 -19.0144 -19.0144 -18.9244 -18.9244 -18.9230 -18.9230 -18.8976 -18.8976 -18.8898 -18.8898 -18.8679 -18.8679 -18.7847 -18.7847 -18.7474 -18.7474 -18.7328 -18.7328 -18.7256 -18.7256 -18.7185 -18.7185 -18.7177 -18.7177 -18.7173 -18.7173 -18.6893 -18.6893 -18.6839 -18.6839 -18.6763 -18.6763 -18.6651 -18.6651 -18.6645 -18.6645 -17.1213 -17.1213 -16.0840 -16.0840 -16.0695 -16.0695 -16.0551 -16.0551 -16.0510 -16.0510 -16.0488 -16.0488 -16.0414 -16.0414 -11.0658 -11.0658 -6.1080 -6.1080 -5.8676 -5.8676 -3.7322 -3.7322 -3.7146 -3.7146 -3.6563 -3.6563 -3.3486 -3.3486 -3.3310 -3.3310 -3.3071 -3.3071 -0.7107 -0.7107 -0.7064 -0.7064 -0.4448 -0.4448 -0.4328 -0.4328 -0.4278 -0.4278 -0.1108 -0.1108 -0.0938 -0.0938 -0.0140 -0.0140 -0.0004 -0.0004 0.0157 0.0157 0.9337 0.9337 1.0135 1.0135 1.0456 1.0456 1.1440 1.1440 1.2085 1.2085 1.2409 1.2409 1.7356 1.7356 1.7491 1.7491 1.7554 1.7554 2.0573 2.0573 2.0718 2.0718 2.1035 2.1035 7.1626 7.1626 9.6886 9.6886 10.5227 10.5227 10.5290 10.5290 10.5935 10.5935 10.8678 10.8678 11.1500 11.1500 11.1779 11.1779 11.2150 11.2150 11.6144 11.6145 11.6353 11.6353 11.6753 11.6753 11.6881 11.6881 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6124 ( 16330 PWs) bands (ev): -46.8209 -46.8209 -46.8154 -46.8154 -46.8150 -46.8150 -46.8150 -46.8150 -46.8124 -46.8124 -46.8124 -46.8124 -20.2827 -20.2827 -20.2826 -20.2826 -19.0106 -19.0106 -18.9228 -18.9228 -18.9213 -18.9213 -18.8974 -18.8974 -18.8825 -18.8825 -18.8677 -18.8677 -18.7805 -18.7805 -18.7483 -18.7483 -18.7308 -18.7308 -18.7249 -18.7249 -18.7186 -18.7186 -18.7177 -18.7177 -18.7065 -18.7065 -18.6893 -18.6893 -18.6788 -18.6788 -18.6752 -18.6752 -18.6661 -18.6661 -18.6646 -18.6646 -17.1204 -17.1204 -16.1047 -16.1047 -16.0747 -16.0747 -16.0587 -16.0587 -16.0576 -16.0576 -16.0492 -16.0492 -16.0402 -16.0402 -11.0502 -11.0502 -6.0637 -6.0637 -5.9725 -5.9725 -3.6756 -3.6756 -3.6588 -3.6588 -3.5379 -3.5379 -3.3841 -3.3841 -3.3690 -3.3690 -3.3091 -3.3091 -0.6693 -0.6693 -0.6552 -0.6552 -0.5710 -0.5710 -0.5655 -0.5655 -0.4244 -0.4244 -0.1007 -0.1007 -0.0868 -0.0868 -0.0841 -0.0841 0.0412 0.0412 0.0535 0.0535 0.9367 0.9367 1.0757 1.0757 1.1218 1.1218 1.1284 1.1284 1.1716 1.1716 1.1811 1.1811 1.7473 1.7473 1.7793 1.7793 1.7911 1.7911 1.9964 1.9964 2.0105 2.0105 2.0943 2.0943 7.8511 7.8511 8.7409 8.7409 10.3663 10.3663 10.5070 10.5070 10.5132 10.5132 10.5432 10.5432 11.2419 11.2419 11.2679 11.2679 11.3764 11.3764 11.4052 11.4052 11.4333 11.4333 11.8577 11.8581 11.8764 11.8771 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 16352 PWs) bands (ev): -46.8211 -46.8211 -46.8153 -46.8153 -46.8151 -46.8151 -46.8151 -46.8151 -46.8123 -46.8123 -46.8123 -46.8123 -20.2883 -20.2883 -20.2623 -20.2623 -19.0144 -19.0144 -18.9244 -18.9244 -18.9230 -18.9230 -18.8976 -18.8976 -18.8898 -18.8898 -18.8679 -18.8679 -18.7847 -18.7847 -18.7474 -18.7474 -18.7328 -18.7328 -18.7256 -18.7256 -18.7185 -18.7185 -18.7177 -18.7177 -18.7173 -18.7173 -18.6893 -18.6893 -18.6839 -18.6839 -18.6763 -18.6763 -18.6651 -18.6651 -18.6645 -18.6645 -17.1213 -17.1213 -16.0839 -16.0839 -16.0695 -16.0695 -16.0552 -16.0552 -16.0510 -16.0510 -16.0488 -16.0488 -16.0415 -16.0415 -11.0658 -11.0658 -6.1080 -6.1080 -5.8676 -5.8676 -3.7322 -3.7322 -3.7146 -3.7146 -3.6563 -3.6563 -3.3487 -3.3487 -3.3310 -3.3310 -3.3071 -3.3071 -0.7107 -0.7107 -0.7064 -0.7064 -0.4448 -0.4448 -0.4328 -0.4328 -0.4278 -0.4278 -0.1108 -0.1108 -0.0939 -0.0939 -0.0140 -0.0140 -0.0004 -0.0004 0.0157 0.0157 0.9337 0.9337 1.0135 1.0135 1.0456 1.0456 1.1440 1.1440 1.2085 1.2085 1.2409 1.2409 1.7356 1.7356 1.7491 1.7491 1.7555 1.7555 2.0574 2.0574 2.0718 2.0718 2.1034 2.1034 7.1626 7.1626 9.6886 9.6886 10.5227 10.5227 10.5290 10.5290 10.5935 10.5935 10.8678 10.8678 11.1500 11.1500 11.1779 11.1779 11.2150 11.2150 11.6144 11.6144 11.6353 11.6353 11.6753 11.6753 11.6881 11.6882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2041 ( 16361 PWs) bands (ev): -46.8210 -46.8210 -46.8151 -46.8151 -46.8151 -46.8151 -46.8151 -46.8151 -46.8124 -46.8124 -46.8122 -46.8122 -20.2900 -20.2900 -20.2656 -20.2656 -19.0141 -19.0141 -18.9250 -18.9250 -18.9200 -18.9200 -18.8973 -18.8973 -18.8880 -18.8880 -18.8675 -18.8675 -18.7825 -18.7825 -18.7476 -18.7476 -18.7301 -18.7301 -18.7278 -18.7278 -18.7181 -18.7181 -18.7167 -18.7167 -18.7158 -18.7158 -18.6904 -18.6904 -18.6806 -18.6806 -18.6765 -18.6765 -18.6655 -18.6655 -18.6647 -18.6647 -17.1211 -17.1211 -16.0930 -16.0930 -16.0724 -16.0724 -16.0637 -16.0637 -16.0489 -16.0489 -16.0449 -16.0449 -16.0386 -16.0386 -11.0606 -11.0606 -6.1237 -6.1237 -5.8692 -5.8692 -3.6933 -3.6933 -3.6805 -3.6805 -3.6665 -3.6665 -3.3612 -3.3612 -3.3524 -3.3524 -3.2850 -3.2850 -0.7054 -0.7054 -0.6728 -0.6728 -0.5583 -0.5583 -0.5555 -0.5555 -0.3866 -0.3866 -0.1058 -0.1058 -0.0941 -0.0941 0.0367 0.0367 0.0552 0.0552 0.0809 0.0809 0.8233 0.8233 1.0573 1.0573 1.1003 1.1003 1.1363 1.1363 1.1922 1.1922 1.2210 1.2210 1.6539 1.6539 1.7942 1.7942 1.8007 1.8007 2.0387 2.0387 2.0499 2.0499 2.1157 2.1157 7.2970 7.2970 9.6847 9.6847 10.3694 10.3694 10.4545 10.4545 10.4583 10.4583 10.8443 10.8443 11.1243 11.1243 11.1488 11.1488 11.3177 11.3177 11.5442 11.5442 11.5672 11.5672 11.7218 11.7218 11.8052 11.8053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 16342 PWs) bands (ev): -46.8209 -46.8209 -46.8153 -46.8153 -46.8151 -46.8151 -46.8151 -46.8151 -46.8125 -46.8125 -46.8123 -46.8123 -20.2893 -20.2893 -20.2809 -20.2809 -19.0110 -19.0110 -18.9235 -18.9235 -18.9185 -18.9185 -18.8958 -18.8958 -18.8817 -18.8817 -18.8669 -18.8669 -18.7784 -18.7784 -18.7485 -18.7485 -18.7295 -18.7295 -18.7246 -18.7246 -18.7181 -18.7181 -18.7170 -18.7170 -18.7086 -18.7086 -18.6867 -18.6867 -18.6772 -18.6772 -18.6749 -18.6749 -18.6659 -18.6659 -18.6648 -18.6648 -17.1203 -17.1203 -16.1182 -16.1182 -16.0750 -16.0750 -16.0642 -16.0642 -16.0537 -16.0537 -16.0458 -16.0458 -16.0397 -16.0397 -11.0450 -11.0450 -6.0892 -6.0892 -5.9649 -5.9649 -3.6308 -3.6308 -3.6124 -3.6124 -3.5472 -3.5472 -3.4209 -3.4209 -3.3901 -3.3901 -3.2756 -3.2756 -0.7082 -0.7082 -0.7023 -0.7023 -0.6024 -0.6024 -0.5484 -0.5484 -0.4491 -0.4491 -0.2053 -0.2053 -0.0968 -0.0968 -0.0020 -0.0020 0.1138 0.1138 0.1566 0.1566 0.8792 0.8792 1.0584 1.0584 1.1152 1.1152 1.1395 1.1395 1.1775 1.1775 1.1886 1.1886 1.6461 1.6461 1.8381 1.8381 1.8560 1.8560 1.9725 1.9725 1.9807 1.9807 2.1082 2.1082 7.9604 7.9604 9.0331 9.0331 9.6231 9.6231 10.4402 10.4402 10.5378 10.5378 10.9136 10.9136 10.9975 10.9975 11.2308 11.2308 11.3976 11.3976 11.4918 11.4918 11.6299 11.6299 11.6682 11.6682 11.7151 11.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 16318 PWs) bands (ev): -46.8209 -46.8209 -46.8153 -46.8153 -46.8151 -46.8151 -46.8150 -46.8150 -46.8124 -46.8124 -46.8124 -46.8124 -20.2887 -20.2887 -20.2766 -20.2766 -19.0114 -19.0114 -18.9223 -18.9223 -18.9217 -18.9217 -18.8953 -18.8953 -18.8837 -18.8837 -18.8673 -18.8673 -18.7806 -18.7806 -18.7482 -18.7482 -18.7294 -18.7294 -18.7231 -18.7231 -18.7193 -18.7193 -18.7169 -18.7169 -18.7119 -18.7119 -18.6859 -18.6859 -18.6790 -18.6790 -18.6766 -18.6766 -18.6658 -18.6658 -18.6647 -18.6647 -17.1205 -17.1205 -16.1094 -16.1094 -16.0700 -16.0700 -16.0637 -16.0637 -16.0540 -16.0540 -16.0451 -16.0451 -16.0427 -16.0427 -11.0502 -11.0502 -6.0807 -6.0807 -5.9557 -5.9557 -3.6778 -3.6778 -3.5976 -3.5976 -3.5924 -3.5924 -3.4124 -3.4124 -3.3635 -3.3635 -3.2862 -3.2862 -0.7379 -0.7379 -0.6258 -0.6258 -0.5992 -0.5992 -0.4991 -0.4991 -0.4896 -0.4896 -0.1098 -0.1098 -0.0962 -0.0962 -0.0753 -0.0753 0.0802 0.0802 0.1290 0.1290 0.9264 0.9264 1.0252 1.0252 1.0819 1.0819 1.1437 1.1437 1.1796 1.1796 1.2178 1.2178 1.6960 1.6960 1.7712 1.7712 1.8426 1.8426 1.9905 1.9905 2.0157 2.0157 2.1030 2.1030 7.7038 7.7038 9.3986 9.3986 9.5038 9.5038 10.5001 10.5001 10.6983 10.6983 10.8365 10.8365 11.2069 11.2069 11.2493 11.2493 11.2846 11.2846 11.4851 11.4851 11.4964 11.4964 11.6746 11.6747 11.8350 11.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2041 ( 16330 PWs) bands (ev): -46.8209 -46.8209 -46.8154 -46.8154 -46.8150 -46.8150 -46.8150 -46.8150 -46.8124 -46.8124 -46.8124 -46.8124 -20.2827 -20.2827 -20.2826 -20.2826 -19.0106 -19.0106 -18.9228 -18.9228 -18.9213 -18.9213 -18.8974 -18.8974 -18.8825 -18.8825 -18.8677 -18.8677 -18.7805 -18.7805 -18.7483 -18.7483 -18.7308 -18.7308 -18.7249 -18.7249 -18.7186 -18.7186 -18.7177 -18.7177 -18.7065 -18.7065 -18.6893 -18.6893 -18.6788 -18.6788 -18.6752 -18.6752 -18.6661 -18.6661 -18.6646 -18.6646 -17.1204 -17.1204 -16.1046 -16.1046 -16.0747 -16.0747 -16.0588 -16.0588 -16.0575 -16.0575 -16.0493 -16.0493 -16.0402 -16.0402 -11.0502 -11.0502 -6.0637 -6.0637 -5.9725 -5.9725 -3.6757 -3.6757 -3.6589 -3.6589 -3.5379 -3.5379 -3.3841 -3.3841 -3.3690 -3.3690 -3.3091 -3.3091 -0.6692 -0.6692 -0.6551 -0.6551 -0.5710 -0.5710 -0.5655 -0.5655 -0.4244 -0.4244 -0.1008 -0.1008 -0.0868 -0.0868 -0.0841 -0.0841 0.0412 0.0412 0.0535 0.0535 0.9367 0.9367 1.0757 1.0757 1.1218 1.1218 1.1284 1.1284 1.1716 1.1716 1.1811 1.1811 1.7473 1.7473 1.7794 1.7794 1.7911 1.7911 1.9964 1.9964 2.0105 2.0105 2.0943 2.0943 7.8511 7.8511 8.7409 8.7409 10.3663 10.3663 10.5070 10.5070 10.5132 10.5132 10.5433 10.5433 11.2419 11.2419 11.2679 11.2679 11.3764 11.3764 11.4052 11.4052 11.4333 11.4333 11.8576 11.8586 11.8761 11.8780 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5103 ( 16342 PWs) bands (ev): -46.8209 -46.8209 -46.8153 -46.8153 -46.8151 -46.8151 -46.8151 -46.8151 -46.8125 -46.8125 -46.8123 -46.8123 -20.2893 -20.2893 -20.2809 -20.2809 -19.0110 -19.0110 -18.9235 -18.9235 -18.9185 -18.9185 -18.8958 -18.8958 -18.8817 -18.8817 -18.8669 -18.8669 -18.7784 -18.7784 -18.7485 -18.7485 -18.7295 -18.7295 -18.7246 -18.7246 -18.7181 -18.7181 -18.7170 -18.7170 -18.7086 -18.7086 -18.6867 -18.6867 -18.6772 -18.6772 -18.6749 -18.6749 -18.6659 -18.6659 -18.6648 -18.6648 -17.1203 -17.1203 -16.1181 -16.1181 -16.0750 -16.0750 -16.0642 -16.0642 -16.0537 -16.0537 -16.0459 -16.0459 -16.0397 -16.0397 -11.0450 -11.0450 -6.0892 -6.0892 -5.9649 -5.9649 -3.6308 -3.6308 -3.6124 -3.6124 -3.5471 -3.5471 -3.4209 -3.4209 -3.3900 -3.3900 -3.2756 -3.2756 -0.7082 -0.7082 -0.7023 -0.7023 -0.6024 -0.6024 -0.5484 -0.5484 -0.4491 -0.4491 -0.2053 -0.2053 -0.0968 -0.0968 -0.0020 -0.0020 0.1138 0.1138 0.1566 0.1566 0.8792 0.8792 1.0584 1.0584 1.1152 1.1152 1.1395 1.1395 1.1775 1.1775 1.1886 1.1886 1.6461 1.6461 1.8381 1.8381 1.8560 1.8560 1.9725 1.9725 1.9807 1.9807 2.1082 2.1082 7.9604 7.9604 9.0331 9.0331 9.6231 9.6231 10.4402 10.4402 10.5378 10.5378 10.9135 10.9135 10.9975 10.9975 11.2308 11.2308 11.3976 11.3976 11.4918 11.4918 11.6299 11.6299 11.6682 11.6683 11.7151 11.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 16252 PWs) bands (ev): -46.8208 -46.8208 -46.8151 -46.8151 -46.8151 -46.8151 -46.8151 -46.8151 -46.8126 -46.8126 -46.8122 -46.8122 -20.2934 -20.2934 -20.2815 -20.2815 -19.0112 -19.0112 -18.9240 -18.9240 -18.9129 -18.9129 -18.8986 -18.8986 -18.8796 -18.8796 -18.8657 -18.8657 -18.7745 -18.7745 -18.7487 -18.7487 -18.7328 -18.7328 -18.7252 -18.7252 -18.7182 -18.7182 -18.7162 -18.7162 -18.7013 -18.7013 -18.6916 -18.6916 -18.6768 -18.6768 -18.6687 -18.6687 -18.6661 -18.6661 -18.6656 -18.6656 -17.1203 -17.1203 -16.1280 -16.1280 -16.0808 -16.0808 -16.0682 -16.0682 -16.0501 -16.0501 -16.0461 -16.0461 -16.0350 -16.0350 -11.0398 -11.0398 -6.1404 -6.1404 -5.9262 -5.9262 -3.5883 -3.5883 -3.5760 -3.5760 -3.5736 -3.5736 -3.4212 -3.4212 -3.4062 -3.4062 -3.2613 -3.2613 -0.7551 -0.7551 -0.7541 -0.7541 -0.6192 -0.6192 -0.4564 -0.4564 -0.4436 -0.4436 -0.3855 -0.3855 -0.0948 -0.0948 0.1552 0.1552 0.1750 0.1750 0.2146 0.2146 0.6851 0.6851 1.1151 1.1151 1.1252 1.1252 1.1653 1.1653 1.1730 1.1730 1.1847 1.1847 1.5719 1.5719 1.9071 1.9071 1.9229 1.9229 1.9235 1.9235 1.9333 1.9333 2.1201 2.1201 8.2738 8.2738 8.7439 8.7439 9.8846 9.8846 10.3774 10.3774 10.3792 10.3792 10.5208 10.5208 11.1605 11.1605 11.1874 11.1874 11.4032 11.4032 11.4053 11.4053 11.4295 11.4295 11.5115 11.5115 11.7380 11.7381 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 16342 PWs) bands (ev): -46.8209 -46.8209 -46.8153 -46.8153 -46.8151 -46.8151 -46.8151 -46.8151 -46.8125 -46.8125 -46.8123 -46.8123 -20.2893 -20.2893 -20.2809 -20.2809 -19.0110 -19.0110 -18.9235 -18.9235 -18.9185 -18.9185 -18.8958 -18.8958 -18.8817 -18.8817 -18.8669 -18.8669 -18.7784 -18.7784 -18.7485 -18.7485 -18.7295 -18.7295 -18.7246 -18.7246 -18.7181 -18.7181 -18.7170 -18.7170 -18.7086 -18.7086 -18.6867 -18.6867 -18.6772 -18.6772 -18.6749 -18.6749 -18.6659 -18.6659 -18.6648 -18.6648 -17.1203 -17.1203 -16.1181 -16.1181 -16.0750 -16.0750 -16.0642 -16.0642 -16.0537 -16.0537 -16.0459 -16.0459 -16.0398 -16.0398 -11.0450 -11.0450 -6.0892 -6.0892 -5.9649 -5.9649 -3.6309 -3.6309 -3.6124 -3.6124 -3.5471 -3.5471 -3.4209 -3.4209 -3.3901 -3.3901 -3.2756 -3.2756 -0.7082 -0.7082 -0.7023 -0.7023 -0.6024 -0.6024 -0.5484 -0.5484 -0.4491 -0.4491 -0.2053 -0.2053 -0.0968 -0.0968 -0.0020 -0.0020 0.1138 0.1138 0.1567 0.1567 0.8793 0.8793 1.0585 1.0585 1.1152 1.1152 1.1395 1.1395 1.1775 1.1775 1.1886 1.1886 1.6461 1.6461 1.8382 1.8382 1.8560 1.8560 1.9725 1.9725 1.9807 1.9807 2.1082 2.1082 7.9604 7.9604 9.0331 9.0331 9.6231 9.6231 10.4402 10.4402 10.5378 10.5378 10.9135 10.9135 10.9975 10.9975 11.2308 11.2308 11.3976 11.3976 11.4918 11.4918 11.6299 11.6299 11.6682 11.6683 11.7151 11.7151 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 16318 PWs) bands (ev): -46.8209 -46.8209 -46.8153 -46.8153 -46.8151 -46.8151 -46.8150 -46.8150 -46.8124 -46.8124 -46.8124 -46.8124 -20.2887 -20.2887 -20.2766 -20.2766 -19.0114 -19.0114 -18.9223 -18.9223 -18.9217 -18.9217 -18.8953 -18.8953 -18.8837 -18.8837 -18.8673 -18.8673 -18.7806 -18.7806 -18.7482 -18.7482 -18.7294 -18.7294 -18.7231 -18.7231 -18.7193 -18.7193 -18.7169 -18.7169 -18.7119 -18.7119 -18.6859 -18.6859 -18.6790 -18.6790 -18.6766 -18.6766 -18.6658 -18.6658 -18.6647 -18.6647 -17.1205 -17.1205 -16.1094 -16.1094 -16.0700 -16.0700 -16.0637 -16.0637 -16.0540 -16.0540 -16.0451 -16.0451 -16.0427 -16.0427 -11.0502 -11.0502 -6.0807 -6.0807 -5.9557 -5.9557 -3.6778 -3.6778 -3.5976 -3.5976 -3.5924 -3.5924 -3.4124 -3.4124 -3.3636 -3.3636 -3.2862 -3.2862 -0.7379 -0.7379 -0.6258 -0.6258 -0.5992 -0.5992 -0.4991 -0.4991 -0.4896 -0.4896 -0.1098 -0.1098 -0.0962 -0.0962 -0.0753 -0.0753 0.0802 0.0802 0.1291 0.1291 0.9264 0.9264 1.0252 1.0252 1.0819 1.0819 1.1437 1.1437 1.1795 1.1795 1.2178 1.2178 1.6959 1.6959 1.7713 1.7713 1.8426 1.8426 1.9905 1.9905 2.0157 2.0157 2.1029 2.1029 7.7038 7.7038 9.3986 9.3986 9.5038 9.5038 10.5001 10.5001 10.6983 10.6983 10.8365 10.8365 11.2069 11.2069 11.2493 11.2493 11.2846 11.2846 11.4851 11.4851 11.4964 11.4964 11.6747 11.6747 11.8350 11.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 16304 PWs) bands (ev): -46.8208 -46.8208 -46.8151 -46.8151 -46.8151 -46.8151 -46.8151 -46.8151 -46.8125 -46.8125 -46.8123 -46.8123 -20.2876 -20.2876 -20.2874 -20.2874 -19.0103 -19.0103 -18.9232 -18.9232 -18.9176 -18.9176 -18.8946 -18.8946 -18.8800 -18.8800 -18.8665 -18.8665 -18.7772 -18.7772 -18.7487 -18.7487 -18.7304 -18.7304 -18.7209 -18.7209 -18.7186 -18.7186 -18.7149 -18.7149 -18.7114 -18.7114 -18.6821 -18.6821 -18.6774 -18.6774 -18.6749 -18.6749 -18.6656 -18.6656 -18.6645 -18.6645 -17.1202 -17.1202 -16.1280 -16.1280 -16.0766 -16.0766 -16.0601 -16.0601 -16.0565 -16.0565 -16.0486 -16.0486 -16.0387 -16.0387 -11.0398 -11.0398 -6.0373 -6.0373 -6.0373 -6.0373 -3.5977 -3.5977 -3.5589 -3.5589 -3.4945 -3.4945 -3.4929 -3.4929 -3.4093 -3.4093 -3.2655 -3.2655 -0.8141 -0.8141 -0.6116 -0.6116 -0.6073 -0.6073 -0.4659 -0.4659 -0.4605 -0.4605 -0.3820 -0.3820 -0.0669 -0.0669 -0.0634 -0.0634 0.1883 0.1883 0.1921 0.1921 0.9540 0.9540 1.0216 1.0216 1.1202 1.1202 1.1215 1.1215 1.1731 1.1731 1.1762 1.1762 1.6309 1.6309 1.8702 1.8702 1.9176 1.9176 1.9184 1.9184 1.9396 1.9396 2.1094 2.1094 8.2871 8.2871 9.1178 9.1178 9.1182 9.1182 10.1379 10.1379 10.8894 10.8894 10.8938 10.8938 10.9385 10.9385 11.1334 11.1334 11.2507 11.2507 11.6861 11.6861 11.7042 11.7043 11.7089 11.7089 11.8350 11.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.5610 ev ! total energy = -969.33758943 Ry Harris-Foulkes estimate = -969.33758943 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -666.32735359 Ry hartree contribution = 386.00796806 Ry xc contribution = -181.02767191 Ry ewald contribution = -507.99053199 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Na6S2ClO8F.save init_run : 3.36s CPU 3.50s WALL ( 1 calls) electrons : 133.71s CPU 134.95s WALL ( 1 calls) Called by init_run: wfcinit : 2.68s CPU 2.75s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 117.16s CPU 118.17s WALL ( 12 calls) sum_band : 15.11s CPU 15.29s WALL ( 12 calls) v_of_rho : 0.15s CPU 0.14s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.14s CPU 0.13s WALL ( 13 calls) newd : 1.20s CPU 1.22s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.24s WALL ( 325 calls) cegterg : 114.82s CPU 115.75s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.95s CPU 0.94s WALL ( 156 calls) addusdens : 0.93s CPU 0.94s WALL ( 12 calls) Called by *egterg: h_psi : 66.32s CPU 67.20s WALL ( 809 calls) s_psi : 5.52s CPU 5.48s WALL ( 809 calls) g_psi : 0.12s CPU 0.12s WALL ( 640 calls) cdiaghg : 30.07s CPU 30.18s WALL ( 796 calls) cegterg:over : 5.56s CPU 5.62s WALL ( 640 calls) cegterg:upda : 4.48s CPU 4.48s WALL ( 640 calls) cegterg:last : 1.58s CPU 1.59s WALL ( 156 calls) cdiaghg:chol : 1.50s CPU 1.49s WALL ( 796 calls) cdiaghg:inve : 1.14s CPU 1.16s WALL ( 796 calls) cdiaghg:para : 2.16s CPU 2.33s WALL ( 1592 calls) Called by h_psi: h_psi:vloc : 55.93s CPU 56.84s WALL ( 809 calls) h_psi:vnl : 10.18s CPU 10.18s WALL ( 809 calls) add_vuspsi : 4.89s CPU 4.89s WALL ( 809 calls) General routines calbec : 7.22s CPU 7.22s WALL ( 965 calls) fft : 0.32s CPU 0.33s WALL ( 387 calls) ffts : 0.05s CPU 0.04s WALL ( 100 calls) fftw : 62.81s CPU 63.91s WALL ( 307404 calls) interpolate : 0.14s CPU 0.13s WALL ( 100 calls) Parallel routines fft_scatter : 38.27s CPU 38.23s WALL ( 307891 calls) PWSCF : 2m25.50s CPU 2m30.57s WALL This run was terminated on: 10: 9:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=