Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:45:53 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 56 46 12 2379 1774 255 Max 57 47 13 2385 1794 261 Sum 4069 3367 925 171471 128565 18643 bravais-lattice index = 14 lattice parameter (alat) = 13.4960 a.u. unit-cell volume = 1738.2036 (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)= 13.496004 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: 171471 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 128565 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 456, 154) NL pseudopotentials 1.09 Mb ( 228, 312) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2380) G-vector shells 0.01 Mb ( 785) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.29 Mb ( 456, 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 7.0 secs per-process dynamical memory: 89.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 22.2 secs total energy = -968.05176496 Ry Harris-Foulkes estimate = -970.54938907 Ry estimated scf accuracy < 3.38287260 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 4.1 total cpu time spent up to now is 37.9 secs total energy = -968.77685042 Ry Harris-Foulkes estimate = -970.65068169 Ry estimated scf accuracy < 3.91513249 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-03, avg # of iterations = 3.9 total cpu time spent up to now is 50.2 secs total energy = -969.49330643 Ry Harris-Foulkes estimate = -969.51379131 Ry estimated scf accuracy < 0.04747182 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.71E-05, avg # of iterations = 7.7 total cpu time spent up to now is 73.2 secs total energy = -969.59125652 Ry Harris-Foulkes estimate = -969.60331424 Ry estimated scf accuracy < 0.03314732 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-05, avg # of iterations = 2.2 total cpu time spent up to now is 83.3 secs total energy = -969.59184896 Ry Harris-Foulkes estimate = -969.59454436 Ry estimated scf accuracy < 0.00840528 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-06, avg # of iterations = 6.6 total cpu time spent up to now is 101.4 secs total energy = -969.59461094 Ry Harris-Foulkes estimate = -969.59464766 Ry estimated scf accuracy < 0.00015764 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-07, avg # of iterations = 4.2 total cpu time spent up to now is 112.5 secs total energy = -969.59461400 Ry Harris-Foulkes estimate = -969.59462941 Ry estimated scf accuracy < 0.00005486 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-08, avg # of iterations = 3.4 total cpu time spent up to now is 124.3 secs total energy = -969.59462013 Ry Harris-Foulkes estimate = -969.59462204 Ry estimated scf accuracy < 0.00000469 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-09, avg # of iterations = 4.3 total cpu time spent up to now is 137.5 secs total energy = -969.59462169 Ry Harris-Foulkes estimate = -969.59462178 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 4.0 total cpu time spent up to now is 154.4 secs total energy = -969.59462180 Ry Harris-Foulkes estimate = -969.59462181 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-11, avg # of iterations = 3.2 total cpu time spent up to now is 164.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16145 PWs) bands (ev): -46.5269 -46.5269 -46.5215 -46.5215 -46.5215 -46.5215 -46.5215 -46.5215 -46.5190 -46.5190 -46.5190 -46.5190 -20.0080 -20.0080 -19.9662 -19.9662 -18.8266 -18.8266 -18.6060 -18.6060 -18.6060 -18.6060 -18.5992 -18.5992 -18.5992 -18.5992 -18.5695 -18.5695 -18.4736 -18.4736 -18.4548 -18.4548 -18.4504 -18.4504 -18.4217 -18.4217 -18.4217 -18.4217 -18.4063 -18.4063 -18.4063 -18.4063 -18.3899 -18.3899 -18.3814 -18.3814 -18.3814 -18.3814 -18.3714 -18.3714 -18.3714 -18.3714 -17.2561 -17.2561 -15.8447 -15.8447 -15.8367 -15.8367 -15.8283 -15.8283 -15.8282 -15.8282 -15.8223 -15.8223 -15.8223 -15.8223 -11.0782 -11.0782 -6.1474 -6.1474 -5.7087 -5.7087 -3.5197 -3.5197 -3.4964 -3.4964 -3.4964 -3.4964 -3.1329 -3.1329 -3.1082 -3.1082 -3.1082 -3.1082 -0.5468 -0.5468 -0.5468 -0.5468 -0.1069 -0.1069 -0.0801 -0.0801 -0.0801 -0.0801 0.0455 0.0455 0.0928 0.0928 0.0928 0.0928 0.1150 0.1150 0.1150 0.1150 0.5026 0.5026 0.5899 0.5899 0.5899 0.5899 1.0119 1.0119 1.0703 1.0703 1.0703 1.0703 1.8535 1.8535 1.8697 1.8697 1.8698 1.8698 2.2434 2.2434 2.2621 2.2621 2.2621 2.2621 7.1181 7.1181 10.3443 10.3443 10.8026 10.8026 10.8051 10.8051 10.8051 10.8051 10.8973 10.8973 10.9426 10.9426 10.9426 10.9426 11.3418 11.3418 11.4903 11.4903 11.5476 11.5476 11.5793 11.5794 11.5794 11.5794 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 ( 16148 PWs) bands (ev): -46.5267 -46.5267 -46.5217 -46.5217 -46.5215 -46.5215 -46.5215 -46.5215 -46.5191 -46.5191 -46.5191 -46.5191 -20.0099 -20.0099 -19.9809 -19.9809 -18.8254 -18.8254 -18.6044 -18.6044 -18.6011 -18.6011 -18.5985 -18.5985 -18.5883 -18.5883 -18.5655 -18.5655 -18.4752 -18.4752 -18.4476 -18.4476 -18.4455 -18.4455 -18.4208 -18.4208 -18.4167 -18.4167 -18.4071 -18.4071 -18.4014 -18.4014 -18.3904 -18.3904 -18.3818 -18.3818 -18.3815 -18.3815 -18.3738 -18.3738 -18.3723 -18.3723 -17.2546 -17.2546 -15.8613 -15.8613 -15.8478 -15.8478 -15.8340 -15.8340 -15.8290 -15.8290 -15.8269 -15.8269 -15.8193 -15.8193 -11.0784 -11.0784 -6.0813 -6.0813 -5.7622 -5.7622 -3.4758 -3.4758 -3.4585 -3.4585 -3.4512 -3.4512 -3.1542 -3.1542 -3.1360 -3.1360 -3.1116 -3.1116 -0.5250 -0.5250 -0.5216 -0.5216 -0.2360 -0.2360 -0.2215 -0.2215 -0.2056 -0.2056 0.1018 0.1018 0.1315 0.1315 0.1640 0.1640 0.1712 0.1712 0.1872 0.1872 0.5349 0.5349 0.6130 0.6130 0.6345 0.6345 0.9283 0.9283 1.0207 1.0207 1.0524 1.0524 1.8670 1.8670 1.8810 1.8810 1.8878 1.8878 2.1872 2.1872 2.2004 2.2004 2.2484 2.2484 7.5835 7.5835 10.0233 10.0233 10.3838 10.3838 10.7580 10.7580 10.7710 10.7710 10.8781 10.8781 11.1649 11.1649 11.1810 11.1810 11.2302 11.2302 11.5039 11.5039 11.5088 11.5089 11.5215 11.5215 11.5876 11.5876 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 ( 16048 PWs) bands (ev): -46.5265 -46.5265 -46.5219 -46.5219 -46.5214 -46.5214 -46.5214 -46.5214 -46.5191 -46.5191 -46.5191 -46.5191 -20.0038 -20.0038 -20.0034 -20.0034 -18.8237 -18.8237 -18.6025 -18.6025 -18.5979 -18.5979 -18.5978 -18.5978 -18.5786 -18.5786 -18.5616 -18.5616 -18.4766 -18.4766 -18.4455 -18.4455 -18.4375 -18.4375 -18.4197 -18.4197 -18.4123 -18.4123 -18.4079 -18.4079 -18.3937 -18.3937 -18.3905 -18.3905 -18.3821 -18.3821 -18.3789 -18.3789 -18.3760 -18.3760 -18.3733 -18.3733 -17.2530 -17.2530 -15.8804 -15.8804 -15.8537 -15.8537 -15.8379 -15.8379 -15.8377 -15.8377 -15.8266 -15.8266 -15.8180 -15.8180 -11.0786 -11.0786 -5.9273 -5.9273 -5.9057 -5.9057 -3.4290 -3.4290 -3.4088 -3.4088 -3.3928 -3.3928 -3.1926 -3.1926 -3.1770 -3.1770 -3.1080 -3.1080 -0.4371 -0.4371 -0.4265 -0.4265 -0.4058 -0.4058 -0.3986 -0.3986 -0.1017 -0.1017 -0.0243 -0.0243 0.1586 0.1586 0.1712 0.1712 0.1799 0.1799 0.1842 0.1842 0.5520 0.5520 0.6423 0.6423 0.6836 0.6836 0.9255 0.9255 0.9994 0.9994 1.0290 1.0290 1.8786 1.8786 1.9177 1.9177 1.9296 1.9296 2.1041 2.1041 2.1160 2.1160 2.2391 2.2391 8.3480 8.3480 9.2182 9.2182 10.1384 10.1384 10.7552 10.7552 10.7675 10.7675 10.8108 10.8108 11.3604 11.3605 11.3858 11.3858 11.4354 11.4354 11.4550 11.4550 11.5397 11.5397 11.5408 11.5408 11.5885 11.5885 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 ( 16148 PWs) bands (ev): -46.5267 -46.5267 -46.5217 -46.5217 -46.5215 -46.5215 -46.5215 -46.5215 -46.5191 -46.5191 -46.5191 -46.5191 -20.0099 -20.0099 -19.9809 -19.9809 -18.8254 -18.8254 -18.6044 -18.6044 -18.6011 -18.6011 -18.5985 -18.5985 -18.5883 -18.5883 -18.5655 -18.5655 -18.4752 -18.4752 -18.4476 -18.4476 -18.4455 -18.4455 -18.4208 -18.4208 -18.4167 -18.4167 -18.4071 -18.4071 -18.4014 -18.4014 -18.3904 -18.3904 -18.3818 -18.3818 -18.3815 -18.3815 -18.3738 -18.3738 -18.3723 -18.3723 -17.2546 -17.2546 -15.8614 -15.8614 -15.8478 -15.8478 -15.8339 -15.8339 -15.8290 -15.8290 -15.8269 -15.8269 -15.8193 -15.8193 -11.0784 -11.0784 -6.0813 -6.0813 -5.7622 -5.7622 -3.4759 -3.4759 -3.4585 -3.4585 -3.4512 -3.4512 -3.1542 -3.1542 -3.1360 -3.1360 -3.1117 -3.1117 -0.5250 -0.5250 -0.5216 -0.5216 -0.2360 -0.2360 -0.2215 -0.2215 -0.2056 -0.2056 0.1018 0.1018 0.1315 0.1315 0.1640 0.1640 0.1712 0.1712 0.1872 0.1872 0.5349 0.5349 0.6130 0.6130 0.6345 0.6345 0.9283 0.9283 1.0207 1.0207 1.0524 1.0524 1.8670 1.8670 1.8810 1.8810 1.8878 1.8878 2.1872 2.1872 2.2004 2.2004 2.2485 2.2485 7.5835 7.5835 10.0233 10.0233 10.3838 10.3838 10.7580 10.7580 10.7709 10.7709 10.8781 10.8781 11.1650 11.1650 11.1810 11.1810 11.2302 11.2302 11.5039 11.5039 11.5088 11.5088 11.5216 11.5216 11.5876 11.5876 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 ( 16073 PWs) bands (ev): -46.5266 -46.5266 -46.5216 -46.5216 -46.5215 -46.5215 -46.5215 -46.5215 -46.5192 -46.5192 -46.5190 -46.5190 -20.0117 -20.0117 -19.9846 -19.9846 -18.8253 -18.8253 -18.6048 -18.6048 -18.5988 -18.5988 -18.5972 -18.5972 -18.5859 -18.5859 -18.5636 -18.5636 -18.4756 -18.4756 -18.4464 -18.4464 -18.4422 -18.4422 -18.4210 -18.4210 -18.4143 -18.4143 -18.4080 -18.4080 -18.3993 -18.3993 -18.3908 -18.3908 -18.3821 -18.3821 -18.3802 -18.3802 -18.3737 -18.3737 -18.3735 -18.3735 -17.2543 -17.2543 -15.8698 -15.8698 -15.8510 -15.8510 -15.8428 -15.8428 -15.8278 -15.8278 -15.8225 -15.8225 -15.8162 -15.8162 -11.0784 -11.0784 -6.0728 -6.0728 -5.7635 -5.7635 -3.5025 -3.5025 -3.4254 -3.4254 -3.4182 -3.4182 -3.1661 -3.1661 -3.1552 -3.1552 -3.0929 -3.0929 -0.5265 -0.5265 -0.4941 -0.4941 -0.3139 -0.3139 -0.3080 -0.3080 -0.1929 -0.1929 0.0840 0.0840 0.1147 0.1147 0.1836 0.1836 0.2110 0.2110 0.2878 0.2878 0.5060 0.5060 0.6406 0.6406 0.6794 0.6794 0.8730 0.8730 1.0112 1.0112 1.0394 1.0394 1.7834 1.7834 1.9240 1.9240 1.9306 1.9306 2.1673 2.1673 2.1771 2.1771 2.2610 2.2610 7.7424 7.7424 10.1265 10.1265 10.2543 10.2543 10.5883 10.5883 10.7257 10.7257 10.7331 10.7331 11.2946 11.2946 11.3709 11.3710 11.3891 11.3891 11.3905 11.3905 11.4389 11.4389 11.4571 11.4571 11.4580 11.4580 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 ( 16100 PWs) bands (ev): -46.5264 -46.5264 -46.5217 -46.5217 -46.5215 -46.5215 -46.5215 -46.5215 -46.5193 -46.5193 -46.5191 -46.5191 -20.0109 -20.0109 -20.0016 -20.0016 -18.8238 -18.8238 -18.6032 -18.6032 -18.5999 -18.5999 -18.5934 -18.5934 -18.5748 -18.5748 -18.5604 -18.5604 -18.4771 -18.4771 -18.4464 -18.4464 -18.4330 -18.4330 -18.4184 -18.4184 -18.4138 -18.4138 -18.4044 -18.4044 -18.3954 -18.3954 -18.3903 -18.3903 -18.3819 -18.3819 -18.3770 -18.3770 -18.3758 -18.3758 -18.3745 -18.3745 -17.2530 -17.2530 -15.8939 -15.8939 -15.8541 -15.8541 -15.8436 -15.8436 -15.8329 -15.8329 -15.8242 -15.8242 -15.8175 -15.8175 -11.0785 -11.0785 -5.9711 -5.9711 -5.8528 -5.8528 -3.4808 -3.4808 -3.3666 -3.3666 -3.3371 -3.3371 -3.2123 -3.2123 -3.1949 -3.1949 -3.0856 -3.0856 -0.4611 -0.4611 -0.4555 -0.4555 -0.4225 -0.4225 -0.3496 -0.3496 -0.2479 -0.2479 -0.0837 -0.0837 0.1213 0.1213 0.2126 0.2126 0.2922 0.2922 0.3489 0.3489 0.5323 0.5323 0.6180 0.6180 0.6540 0.6540 0.9090 0.9090 0.9991 0.9991 1.0294 1.0294 1.7754 1.7754 1.9603 1.9603 1.9811 1.9811 2.0904 2.0904 2.0981 2.0981 2.2528 2.2528 8.5252 8.5252 9.4606 9.4606 9.8822 9.8822 10.3436 10.3436 10.8474 10.8474 11.0462 11.0462 11.2469 11.2469 11.2658 11.2658 11.3170 11.3170 11.3662 11.3662 11.4918 11.4918 11.5244 11.5244 11.5576 11.5577 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 ( 16076 PWs) bands (ev): -46.5265 -46.5265 -46.5217 -46.5217 -46.5215 -46.5215 -46.5214 -46.5214 -46.5191 -46.5191 -46.5191 -46.5191 -20.0103 -20.0103 -19.9969 -19.9969 -18.8241 -18.8241 -18.6026 -18.6026 -18.6015 -18.6015 -18.5943 -18.5943 -18.5772 -18.5772 -18.5623 -18.5623 -18.4766 -18.4766 -18.4478 -18.4478 -18.4348 -18.4348 -18.4180 -18.4180 -18.4155 -18.4155 -18.4030 -18.4030 -18.3983 -18.3983 -18.3905 -18.3905 -18.3817 -18.3817 -18.3791 -18.3791 -18.3755 -18.3755 -18.3737 -18.3737 -17.2532 -17.2532 -15.8856 -15.8856 -15.8486 -15.8486 -15.8430 -15.8430 -15.8329 -15.8329 -15.8233 -15.8233 -15.8207 -15.8207 -11.0785 -11.0785 -5.9924 -5.9924 -5.8378 -5.8378 -3.4682 -3.4682 -3.4142 -3.4142 -3.3533 -3.3533 -3.2065 -3.2065 -3.1676 -3.1676 -3.0960 -3.0960 -0.5283 -0.5283 -0.4383 -0.4383 -0.3524 -0.3524 -0.3081 -0.3081 -0.2694 -0.2694 0.0464 0.0464 0.1117 0.1117 0.1530 0.1530 0.2797 0.2797 0.2895 0.2895 0.5186 0.5186 0.5914 0.5914 0.6644 0.6644 0.9327 0.9327 0.9990 0.9990 1.0398 1.0398 1.8286 1.8286 1.8944 1.8944 1.9781 1.9781 2.0978 2.0978 2.1399 2.1399 2.2477 2.2477 8.2094 8.2094 9.6708 9.6708 9.9716 9.9716 10.4049 10.4049 10.9889 10.9889 11.0109 11.0109 11.1485 11.1485 11.2892 11.2892 11.3209 11.3209 11.3533 11.3533 11.4893 11.4894 11.5382 11.5382 11.6114 11.6114 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 ( 16048 PWs) bands (ev): -46.5265 -46.5265 -46.5219 -46.5219 -46.5214 -46.5214 -46.5214 -46.5214 -46.5191 -46.5191 -46.5191 -46.5191 -20.0038 -20.0038 -20.0034 -20.0034 -18.8237 -18.8237 -18.6025 -18.6025 -18.5979 -18.5979 -18.5978 -18.5978 -18.5786 -18.5786 -18.5616 -18.5616 -18.4766 -18.4766 -18.4455 -18.4455 -18.4375 -18.4375 -18.4197 -18.4197 -18.4123 -18.4123 -18.4079 -18.4079 -18.3937 -18.3937 -18.3905 -18.3905 -18.3821 -18.3821 -18.3789 -18.3789 -18.3760 -18.3760 -18.3733 -18.3733 -17.2530 -17.2530 -15.8805 -15.8805 -15.8537 -15.8537 -15.8378 -15.8378 -15.8377 -15.8377 -15.8266 -15.8266 -15.8180 -15.8180 -11.0786 -11.0786 -5.9273 -5.9273 -5.9057 -5.9057 -3.4291 -3.4291 -3.4088 -3.4088 -3.3928 -3.3928 -3.1926 -3.1926 -3.1770 -3.1770 -3.1081 -3.1081 -0.4370 -0.4370 -0.4265 -0.4265 -0.4058 -0.4058 -0.3987 -0.3987 -0.1017 -0.1017 -0.0243 -0.0243 0.1586 0.1586 0.1712 0.1712 0.1798 0.1798 0.1843 0.1843 0.5520 0.5520 0.6423 0.6423 0.6836 0.6836 0.9255 0.9255 0.9994 0.9994 1.0290 1.0290 1.8786 1.8786 1.9177 1.9177 1.9296 1.9296 2.1041 2.1041 2.1159 2.1159 2.2392 2.2392 8.3480 8.3480 9.2182 9.2182 10.1384 10.1384 10.7552 10.7552 10.7675 10.7675 10.8108 10.8108 11.3604 11.3605 11.3858 11.3858 11.4354 11.4354 11.4549 11.4549 11.5397 11.5397 11.5409 11.5409 11.5886 11.5887 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 ( 16100 PWs) bands (ev): -46.5264 -46.5264 -46.5217 -46.5217 -46.5215 -46.5215 -46.5215 -46.5215 -46.5193 -46.5193 -46.5191 -46.5191 -20.0109 -20.0109 -20.0016 -20.0016 -18.8238 -18.8238 -18.6032 -18.6032 -18.5999 -18.5999 -18.5934 -18.5934 -18.5748 -18.5748 -18.5604 -18.5604 -18.4771 -18.4771 -18.4464 -18.4464 -18.4330 -18.4330 -18.4184 -18.4184 -18.4138 -18.4138 -18.4044 -18.4044 -18.3954 -18.3954 -18.3903 -18.3903 -18.3819 -18.3819 -18.3770 -18.3770 -18.3758 -18.3758 -18.3745 -18.3745 -17.2530 -17.2530 -15.8939 -15.8939 -15.8541 -15.8541 -15.8436 -15.8436 -15.8329 -15.8329 -15.8242 -15.8242 -15.8175 -15.8175 -11.0785 -11.0785 -5.9711 -5.9711 -5.8528 -5.8528 -3.4808 -3.4808 -3.3666 -3.3666 -3.3371 -3.3371 -3.2123 -3.2123 -3.1949 -3.1949 -3.0856 -3.0856 -0.4611 -0.4611 -0.4555 -0.4555 -0.4225 -0.4225 -0.3496 -0.3496 -0.2479 -0.2479 -0.0837 -0.0837 0.1213 0.1213 0.2126 0.2126 0.2922 0.2922 0.3489 0.3489 0.5323 0.5323 0.6180 0.6180 0.6540 0.6540 0.9090 0.9090 0.9991 0.9991 1.0294 1.0294 1.7754 1.7754 1.9603 1.9603 1.9811 1.9811 2.0904 2.0904 2.0981 2.0981 2.2528 2.2528 8.5252 8.5252 9.4606 9.4606 9.8822 9.8822 10.3436 10.3436 10.8474 10.8474 11.0462 11.0462 11.2469 11.2469 11.2658 11.2658 11.3170 11.3170 11.3662 11.3662 11.4918 11.4918 11.5244 11.5244 11.5577 11.5577 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 ( 16076 PWs) bands (ev): -46.5263 -46.5263 -46.5216 -46.5216 -46.5215 -46.5215 -46.5215 -46.5215 -46.5195 -46.5195 -46.5190 -46.5190 -20.0153 -20.0153 -20.0025 -20.0025 -18.8240 -18.8240 -18.6037 -18.6037 -18.5961 -18.5961 -18.5936 -18.5936 -18.5746 -18.5746 -18.5571 -18.5571 -18.4775 -18.4775 -18.4426 -18.4426 -18.4312 -18.4312 -18.4208 -18.4208 -18.4130 -18.4130 -18.4065 -18.4065 -18.3925 -18.3925 -18.3886 -18.3886 -18.3823 -18.3823 -18.3765 -18.3765 -18.3758 -18.3758 -18.3732 -18.3732 -17.2529 -17.2529 -15.9036 -15.9036 -15.8602 -15.8602 -15.8481 -15.8481 -15.8302 -15.8302 -15.8235 -15.8235 -15.8125 -15.8125 -11.0784 -11.0784 -5.9967 -5.9967 -5.8171 -5.8171 -3.4997 -3.4997 -3.3287 -3.3287 -3.3116 -3.3116 -3.2253 -3.2253 -3.2097 -3.2097 -3.0724 -3.0724 -0.4912 -0.4912 -0.4895 -0.4895 -0.4376 -0.4376 -0.3241 -0.3241 -0.2536 -0.2536 -0.2073 -0.2073 0.1144 0.1144 0.3618 0.3618 0.3819 0.3819 0.4168 0.4168 0.4812 0.4812 0.5944 0.5944 0.6343 0.6343 0.8174 0.8174 1.0200 1.0200 1.0448 1.0448 1.6999 1.6999 2.0083 2.0083 2.0220 2.0220 2.0617 2.0617 2.0722 2.0722 2.2649 2.2649 9.0635 9.0635 9.1991 9.1991 9.7048 9.7048 10.2200 10.2200 10.9572 10.9572 10.9675 10.9675 11.1509 11.1509 11.1566 11.1566 11.1736 11.1736 11.4322 11.4322 11.4962 11.4963 11.5101 11.5101 11.5189 11.5189 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 ( 16100 PWs) bands (ev): -46.5264 -46.5264 -46.5217 -46.5217 -46.5215 -46.5215 -46.5215 -46.5215 -46.5193 -46.5193 -46.5191 -46.5191 -20.0109 -20.0109 -20.0016 -20.0016 -18.8238 -18.8238 -18.6032 -18.6032 -18.5999 -18.5999 -18.5933 -18.5933 -18.5748 -18.5748 -18.5604 -18.5604 -18.4771 -18.4771 -18.4464 -18.4464 -18.4330 -18.4330 -18.4184 -18.4184 -18.4138 -18.4138 -18.4044 -18.4044 -18.3954 -18.3954 -18.3903 -18.3903 -18.3819 -18.3819 -18.3770 -18.3770 -18.3758 -18.3758 -18.3745 -18.3745 -17.2530 -17.2530 -15.8939 -15.8939 -15.8541 -15.8541 -15.8436 -15.8436 -15.8329 -15.8329 -15.8242 -15.8242 -15.8175 -15.8175 -11.0785 -11.0785 -5.9711 -5.9711 -5.8528 -5.8528 -3.4808 -3.4808 -3.3665 -3.3665 -3.3371 -3.3371 -3.2124 -3.2124 -3.1949 -3.1949 -3.0856 -3.0856 -0.4611 -0.4611 -0.4555 -0.4555 -0.4225 -0.4225 -0.3496 -0.3496 -0.2479 -0.2479 -0.0837 -0.0837 0.1213 0.1213 0.2126 0.2126 0.2922 0.2922 0.3489 0.3489 0.5323 0.5323 0.6180 0.6180 0.6540 0.6540 0.9090 0.9090 0.9990 0.9990 1.0294 1.0294 1.7754 1.7754 1.9603 1.9603 1.9811 1.9811 2.0904 2.0904 2.0981 2.0981 2.2528 2.2528 8.5252 8.5252 9.4606 9.4606 9.8822 9.8822 10.3436 10.3436 10.8474 10.8474 11.0462 11.0462 11.2469 11.2469 11.2658 11.2658 11.3170 11.3170 11.3662 11.3662 11.4918 11.4918 11.5244 11.5244 11.5577 11.5577 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 ( 16076 PWs) bands (ev): -46.5265 -46.5265 -46.5217 -46.5217 -46.5215 -46.5215 -46.5214 -46.5214 -46.5191 -46.5191 -46.5191 -46.5191 -20.0103 -20.0103 -19.9969 -19.9969 -18.8241 -18.8241 -18.6026 -18.6026 -18.6015 -18.6015 -18.5943 -18.5943 -18.5772 -18.5772 -18.5623 -18.5623 -18.4766 -18.4766 -18.4478 -18.4478 -18.4348 -18.4348 -18.4180 -18.4180 -18.4155 -18.4155 -18.4030 -18.4030 -18.3983 -18.3983 -18.3905 -18.3905 -18.3817 -18.3817 -18.3791 -18.3791 -18.3755 -18.3755 -18.3737 -18.3737 -17.2532 -17.2532 -15.8856 -15.8856 -15.8486 -15.8486 -15.8430 -15.8430 -15.8330 -15.8330 -15.8233 -15.8233 -15.8207 -15.8207 -11.0785 -11.0785 -5.9924 -5.9924 -5.8378 -5.8378 -3.4682 -3.4682 -3.4142 -3.4142 -3.3533 -3.3533 -3.2065 -3.2065 -3.1676 -3.1676 -3.0960 -3.0960 -0.5283 -0.5283 -0.4383 -0.4383 -0.3524 -0.3524 -0.3081 -0.3081 -0.2694 -0.2694 0.0464 0.0464 0.1117 0.1117 0.1530 0.1530 0.2797 0.2797 0.2895 0.2895 0.5186 0.5186 0.5914 0.5914 0.6644 0.6644 0.9327 0.9327 0.9990 0.9990 1.0398 1.0398 1.8286 1.8286 1.8944 1.8944 1.9781 1.9781 2.0979 2.0979 2.1398 2.1398 2.2477 2.2477 8.2094 8.2094 9.6708 9.6708 9.9716 9.9716 10.4049 10.4049 10.9889 10.9889 11.0109 11.0109 11.1485 11.1485 11.2892 11.2892 11.3209 11.3209 11.3533 11.3533 11.4894 11.4895 11.5382 11.5382 11.6114 11.6114 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 ( 16120 PWs) bands (ev): -46.5264 -46.5264 -46.5216 -46.5216 -46.5216 -46.5216 -46.5216 -46.5216 -46.5193 -46.5193 -46.5191 -46.5191 -20.0090 -20.0090 -20.0088 -20.0088 -18.8235 -18.8235 -18.6027 -18.6027 -18.6007 -18.6007 -18.5917 -18.5917 -18.5705 -18.5705 -18.5600 -18.5600 -18.4776 -18.4776 -18.4466 -18.4466 -18.4313 -18.4313 -18.4154 -18.4154 -18.4143 -18.4143 -18.4013 -18.4013 -18.3978 -18.3978 -18.3899 -18.3899 -18.3805 -18.3805 -18.3765 -18.3765 -18.3759 -18.3759 -18.3745 -18.3745 -17.2527 -17.2527 -15.9034 -15.9034 -15.8561 -15.8561 -15.8389 -15.8389 -15.8352 -15.8352 -15.8283 -15.8283 -15.8163 -15.8163 -11.0785 -11.0785 -5.9093 -5.9093 -5.9090 -5.9090 -3.4841 -3.4841 -3.3391 -3.3391 -3.2675 -3.2675 -3.2674 -3.2674 -3.2120 -3.2120 -3.0771 -3.0771 -0.4524 -0.4524 -0.4045 -0.4045 -0.4036 -0.4036 -0.3646 -0.3646 -0.2698 -0.2698 -0.2661 -0.2661 0.1548 0.1548 0.1574 0.1574 0.3913 0.3913 0.3981 0.3981 0.5358 0.5358 0.6157 0.6157 0.6417 0.6417 0.9385 0.9385 0.9748 0.9748 1.0160 1.0160 1.7634 1.7634 1.9540 1.9540 2.0406 2.0406 2.0407 2.0407 2.0783 2.0783 2.2539 2.2539 9.0834 9.0834 9.3912 9.3912 9.3958 9.3958 10.1909 10.1909 11.0456 11.0456 11.0628 11.0628 11.0645 11.0645 11.2569 11.2569 11.2627 11.2627 11.4567 11.4567 11.4582 11.4583 11.4826 11.4826 11.5072 11.5072 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 4.3645 ev ! total energy = -969.59462180 Ry Harris-Foulkes estimate = -969.59462180 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -658.89337750 Ry hartree contribution = 382.91423206 Ry xc contribution = -180.72515014 Ry ewald contribution = -512.89032623 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Na6S2ClO8F.save init_run : 3.53s CPU 3.66s WALL ( 1 calls) electrons : 156.44s CPU 157.82s WALL ( 1 calls) Called by init_run: wfcinit : 2.99s CPU 3.04s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 138.36s CPU 139.48s WALL ( 11 calls) sum_band : 16.71s CPU 16.93s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.13s WALL ( 12 calls) newd : 1.10s CPU 1.12s WALL ( 12 calls) mix_rho : 0.12s CPU 0.12s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.22s WALL ( 299 calls) cegterg : 136.28s CPU 137.32s WALL ( 143 calls) Called by sum_band: sum_band:bec : 0.83s CPU 0.86s WALL ( 143 calls) addusdens : 0.85s CPU 0.85s WALL ( 11 calls) Called by *egterg: h_psi : 75.85s CPU 76.68s WALL ( 788 calls) s_psi : 5.10s CPU 5.12s WALL ( 788 calls) g_psi : 0.08s CPU 0.11s WALL ( 632 calls) cdiaghg : 42.49s CPU 42.60s WALL ( 775 calls) cegterg:over : 6.06s CPU 6.03s WALL ( 632 calls) cegterg:upda : 4.50s CPU 4.55s WALL ( 632 calls) cegterg:last : 1.51s CPU 1.52s WALL ( 143 calls) cdiaghg:chol : 1.66s CPU 1.69s WALL ( 775 calls) cdiaghg:inve : 1.42s CPU 1.38s WALL ( 775 calls) cdiaghg:para : 2.99s CPU 3.02s WALL ( 1550 calls) Called by h_psi: h_psi:vloc : 65.94s CPU 66.80s WALL ( 788 calls) h_psi:vnl : 9.68s CPU 9.69s WALL ( 788 calls) add_vuspsi : 4.54s CPU 4.53s WALL ( 788 calls) General routines calbec : 6.95s CPU 6.96s WALL ( 931 calls) fft : 0.37s CPU 0.37s WALL ( 356 calls) ffts : 0.01s CPU 0.04s WALL ( 92 calls) fftw : 74.86s CPU 75.96s WALL ( 288000 calls) interpolate : 0.12s CPU 0.13s WALL ( 92 calls) Parallel routines fft_scatter : 51.16s CPU 51.71s WALL ( 288448 calls) PWSCF : 2m49.66s CPU 2m53.40s WALL This run was terminated on: 9:48:46 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=