Program PWSCF v.5.4.0 starts on 22Mar2017 at 0:16:18 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 33 9 2478 1085 161 Max 57 34 10 2485 1109 164 Sum 4093 2383 661 178697 79027 11655 bravais-lattice index = 14 lattice parameter (alat) = 13.5495 a.u. unit-cell volume = 1814.8305 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 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)= 13.549524 celldm(2)= 1.000000 celldm(3)= 0.842429 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 0.842429 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.187044 ) PseudoPot. # 1 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. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4212145 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4212145 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4212145 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4212145 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4212145 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4212145 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 12 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 0.2967609), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5935218), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2967609), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5935218), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2967609), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5935218), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2967609), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5935218), 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 = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 178697 G-vectors FFT dimensions: ( 80, 80, 72) Smooth grid: 79027 G-vectors FFT dimensions: ( 60, 60, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.50 Mb ( 284, 116) NL pseudopotentials 0.66 Mb ( 142, 304) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2485) G-vector shells 0.01 Mb ( 1261) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.01 Mb ( 284, 464) Each subspace H/S matrix 0.09 Mb ( 77, 77) Each matrix 1.08 Mb ( 304, 2, 116) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.99887, renormalised to 96.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 8.4 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 20.0 secs total energy = -507.46485744 Ry Harris-Foulkes estimate = -508.60673097 Ry estimated scf accuracy < 1.52413893 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 4.0 total cpu time spent up to now is 33.8 secs total energy = -506.13053083 Ry Harris-Foulkes estimate = -512.95017512 Ry estimated scf accuracy < 35.96480537 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-03, avg # of iterations = 4.1 total cpu time spent up to now is 46.6 secs total energy = -508.33113799 Ry Harris-Foulkes estimate = -508.39732264 Ry estimated scf accuracy < 0.11500243 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-04, avg # of iterations = 3.0 total cpu time spent up to now is 60.2 secs total energy = -508.34619037 Ry Harris-Foulkes estimate = -508.38528508 Ry estimated scf accuracy < 0.09551324 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-05, avg # of iterations = 3.2 total cpu time spent up to now is 69.7 secs total energy = -508.36166622 Ry Harris-Foulkes estimate = -508.36954082 Ry estimated scf accuracy < 0.03760371 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-05, avg # of iterations = 3.2 total cpu time spent up to now is 79.1 secs total energy = -508.36661005 Ry Harris-Foulkes estimate = -508.36859261 Ry estimated scf accuracy < 0.01467809 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-05, avg # of iterations = 3.0 total cpu time spent up to now is 89.4 secs total energy = -508.36865193 Ry Harris-Foulkes estimate = -508.36893832 Ry estimated scf accuracy < 0.00102759 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 4.3 total cpu time spent up to now is 101.5 secs total energy = -508.36883651 Ry Harris-Foulkes estimate = -508.36899641 Ry estimated scf accuracy < 0.00052526 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.47E-07, avg # of iterations = 3.0 total cpu time spent up to now is 110.8 secs total energy = -508.36890558 Ry Harris-Foulkes estimate = -508.36894077 Ry estimated scf accuracy < 0.00032904 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 2.2 total cpu time spent up to now is 119.5 secs total energy = -508.36892824 Ry Harris-Foulkes estimate = -508.36893981 Ry estimated scf accuracy < 0.00003186 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-08, avg # of iterations = 4.2 total cpu time spent up to now is 130.9 secs total energy = -508.36893487 Ry Harris-Foulkes estimate = -508.36893539 Ry estimated scf accuracy < 0.00000338 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-09, avg # of iterations = 3.2 total cpu time spent up to now is 140.5 secs total energy = -508.36893535 Ry Harris-Foulkes estimate = -508.36893539 Ry estimated scf accuracy < 0.00000027 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-10, avg # of iterations = 4.3 total cpu time spent up to now is 153.4 secs total energy = -508.36893543 Ry Harris-Foulkes estimate = -508.36893544 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-11, avg # of iterations = 2.8 total cpu time spent up to now is 162.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9871 PWs) bands (ev): -24.3939 -24.3939 -24.3420 -24.3420 -24.3228 -24.3228 -24.3225 -24.3225 -24.2985 -24.2985 -24.2982 -24.2982 -11.7200 -11.7200 -11.6680 -11.6680 -10.9309 -10.9309 -10.7642 -10.7642 -10.2335 -10.2335 -10.2220 -10.2220 -10.1403 -10.1403 -10.1284 -10.1284 -6.7814 -6.7814 -6.5988 -6.5988 -6.1736 -6.1736 -6.1684 -6.1684 -6.1610 -6.1610 -6.1513 -6.1513 -5.9634 -5.9634 -5.9289 -5.9289 -5.9229 -5.9229 -5.8576 -5.8576 -5.8551 -5.8551 -5.6704 -5.6704 -5.4219 -5.4219 -5.3538 -5.3538 -5.3478 -5.3478 -5.2235 -5.2235 -5.2102 -5.2102 -5.2027 -5.2027 -1.1537 -1.1537 -1.1132 -1.1132 -0.5193 -0.5193 -0.4944 -0.4944 -0.4073 -0.4073 -0.3913 -0.3913 0.1169 0.1169 0.1172 0.1172 0.1722 0.1722 0.1738 0.1738 0.6314 0.6314 0.7047 0.7047 1.3542 1.3542 1.4042 1.4042 1.6991 1.6991 1.7331 1.7331 3.1594 3.1594 3.2530 3.2530 3.5122 3.5122 3.6159 3.6159 3.8135 3.8135 3.8363 3.8363 3.8506 3.8506 3.8708 3.8708 4.4882 4.4882 4.4945 4.4945 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2968 ( 9883 PWs) bands (ev): -24.3864 -24.3864 -24.3496 -24.3496 -24.3192 -24.3192 -24.3189 -24.3189 -24.3021 -24.3021 -24.3018 -24.3018 -11.7023 -11.7023 -11.6659 -11.6659 -10.9143 -10.9143 -10.7982 -10.7982 -10.2213 -10.2213 -10.2098 -10.2098 -10.1554 -10.1554 -10.1436 -10.1436 -6.7698 -6.7698 -6.6635 -6.6635 -6.1713 -6.1713 -6.1674 -6.1674 -6.1605 -6.1605 -6.1541 -6.1541 -5.9265 -5.9265 -5.9237 -5.9237 -5.8922 -5.8922 -5.8753 -5.8753 -5.8726 -5.8726 -5.7096 -5.7096 -5.3911 -5.3911 -5.3243 -5.3243 -5.3179 -5.3179 -5.2404 -5.2404 -5.2280 -5.2280 -5.2207 -5.2207 -1.2318 -1.2318 -1.1971 -1.1971 -0.4607 -0.4607 -0.4418 -0.4418 -0.3880 -0.3880 -0.3779 -0.3779 0.1258 0.1258 0.1328 0.1328 0.2074 0.2074 0.2156 0.2156 0.8050 0.8050 0.8451 0.8451 1.2847 1.2847 1.3288 1.3288 1.5734 1.5734 1.6063 1.6063 3.2124 3.2124 3.3554 3.3554 3.4618 3.4618 3.5756 3.5756 3.8318 3.8318 3.8412 3.8412 3.8689 3.8689 3.8755 3.8755 4.5212 4.5212 4.5289 4.5289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5935 ( 9840 PWs) bands (ev): -24.3680 -24.3680 -24.3680 -24.3680 -24.3106 -24.3106 -24.3106 -24.3106 -24.3103 -24.3103 -24.3103 -24.3103 -11.6739 -11.6739 -11.6739 -11.6739 -10.8652 -10.8652 -10.8652 -10.8652 -10.1898 -10.1898 -10.1898 -10.1898 -10.1782 -10.1782 -10.1782 -10.1782 -6.7387 -6.7387 -6.7387 -6.7387 -6.1634 -6.1634 -6.1634 -6.1634 -6.1633 -6.1633 -6.1633 -6.1633 -5.9078 -5.9078 -5.9078 -5.9078 -5.9065 -5.9065 -5.9065 -5.9065 -5.7897 -5.7897 -5.7897 -5.7897 -5.3156 -5.3156 -5.3156 -5.3156 -5.2676 -5.2676 -5.2676 -5.2676 -5.2600 -5.2600 -5.2600 -5.2600 -1.2854 -1.2854 -1.2854 -1.2854 -0.3821 -0.3821 -0.3821 -0.3821 -0.3747 -0.3747 -0.3747 -0.3747 0.1842 0.1842 0.1842 0.1842 0.2028 0.2028 0.2028 0.2028 0.9758 0.9758 0.9758 0.9758 1.3332 1.3332 1.3332 1.3332 1.3671 1.3671 1.3671 1.3671 3.3384 3.3384 3.3384 3.3384 3.4949 3.4949 3.4949 3.4949 3.8464 3.8464 3.8464 3.8464 3.8821 3.8821 3.8821 3.8821 4.5738 4.5738 4.5738 4.5739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 9858 PWs) bands (ev): -24.3851 -24.3849 -24.3393 -24.3393 -24.3292 -24.3292 -24.3228 -24.3228 -24.3038 -24.3037 -24.2982 -24.2982 -11.7124 -11.7123 -11.6743 -11.6742 -10.8657 -10.8633 -10.7266 -10.7252 -10.3085 -10.3058 -10.2268 -10.2265 -10.2031 -10.2010 -10.1341 -10.1340 -6.6898 -6.6858 -6.5275 -6.5243 -6.2486 -6.2441 -6.1806 -6.1805 -6.1680 -6.1651 -6.1048 -6.0991 -5.9814 -5.9797 -5.9426 -5.9369 -5.9035 -5.8984 -5.7995 -5.7993 -5.7833 -5.7769 -5.6257 -5.6162 -5.4799 -5.4761 -5.4366 -5.4361 -5.3684 -5.3632 -5.3031 -5.2985 -5.2926 -5.2906 -5.2040 -5.1988 -1.1522 -1.1514 -1.1223 -1.1218 -0.5247 -0.5238 -0.4742 -0.4715 -0.4423 -0.4358 -0.3938 -0.3886 0.0489 0.0495 0.0947 0.0964 0.2288 0.2309 0.2810 0.2839 0.7298 0.7324 0.7824 0.7870 1.3700 1.3742 1.4167 1.4172 1.6358 1.6365 1.7000 1.7012 3.0980 3.0986 3.3138 3.3172 3.3174 3.3328 3.5901 3.5990 3.8338 3.8356 3.8511 3.8664 3.8910 3.9011 3.9639 3.9659 4.3889 4.3905 4.4711 4.4854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2968 ( 9882 PWs) bands (ev): -24.3779 -24.3778 -24.3447 -24.3446 -24.3269 -24.3267 -24.3192 -24.3192 -24.3081 -24.3080 -24.3018 -24.3018 -11.6969 -11.6969 -11.6703 -11.6702 -10.8528 -10.8506 -10.7560 -10.7544 -10.2952 -10.2925 -10.2236 -10.2211 -10.2113 -10.2111 -10.1489 -10.1488 -6.6793 -6.6754 -6.5825 -6.5792 -6.2452 -6.2399 -6.1934 -6.1889 -6.1734 -6.1686 -6.1193 -6.1170 -5.9569 -5.9563 -5.9178 -5.9161 -5.8775 -5.8774 -5.8082 -5.8029 -5.7973 -5.7953 -5.6553 -5.6481 -5.4704 -5.4696 -5.4026 -5.4025 -5.3656 -5.3604 -5.3076 -5.3062 -5.2909 -5.2902 -5.2063 -5.2030 -1.2277 -1.2266 -1.2016 -1.2015 -0.4663 -0.4662 -0.4164 -0.4146 -0.4057 -0.3993 -0.3636 -0.3588 0.0858 0.0860 0.1185 0.1191 0.2297 0.2311 0.2831 0.2851 0.8916 0.8954 0.9228 0.9255 1.3026 1.3071 1.3441 1.3443 1.5226 1.5230 1.5789 1.5800 3.1318 3.1327 3.2859 3.2879 3.3965 3.4094 3.5660 3.5689 3.8494 3.8500 3.8617 3.8722 3.9136 3.9219 3.9614 3.9648 4.4164 4.4200 4.4733 4.4820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5935 ( 9864 PWs) bands (ev): -24.3608 -24.3608 -24.3607 -24.3607 -24.3180 -24.3180 -24.3178 -24.3178 -24.3105 -24.3105 -24.3105 -24.3105 -11.6736 -11.6736 -11.6736 -11.6736 -10.8130 -10.8130 -10.8111 -10.8111 -10.2601 -10.2601 -10.2575 -10.2575 -10.1825 -10.1825 -10.1824 -10.1824 -6.6502 -6.6502 -6.6465 -6.6465 -6.2283 -6.2283 -6.2230 -6.2230 -6.1502 -6.1502 -6.1485 -6.1485 -5.9103 -5.9103 -5.9101 -5.9101 -5.8634 -5.8634 -5.8605 -5.8605 -5.7246 -5.7246 -5.7220 -5.7220 -5.4233 -5.4233 -5.4208 -5.4208 -5.3440 -5.3440 -5.3431 -5.3431 -5.2368 -5.2368 -5.2358 -5.2358 -1.2828 -1.2828 -1.2822 -1.2822 -0.3904 -0.3904 -0.3883 -0.3883 -0.3410 -0.3410 -0.3402 -0.3402 0.1802 0.1802 0.1809 0.1809 0.2134 0.2134 0.2142 0.2142 1.0471 1.0471 1.0509 1.0509 1.3236 1.3236 1.3252 1.3252 1.3652 1.3652 1.3656 1.3656 3.2118 3.2118 3.2131 3.2131 3.5084 3.5084 3.5140 3.5140 3.8655 3.8655 3.8702 3.8702 3.9460 3.9460 3.9514 3.9514 4.4596 4.4596 4.4661 4.4661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 9888 PWs) bands (ev): -24.3693 -24.3693 -24.3518 -24.3518 -24.3230 -24.3230 -24.3221 -24.3221 -24.3143 -24.3143 -24.2981 -24.2981 -11.7007 -11.7007 -11.6847 -11.6847 -10.7451 -10.7451 -10.7112 -10.7112 -10.3922 -10.3922 -10.2941 -10.2941 -10.2236 -10.2236 -10.1342 -10.1342 -6.5402 -6.5402 -6.4382 -6.4382 -6.3076 -6.3076 -6.2890 -6.2890 -6.1626 -6.1626 -6.0958 -6.0958 -5.9705 -5.9705 -5.8765 -5.8765 -5.8649 -5.8649 -5.7441 -5.7441 -5.6509 -5.6509 -5.6202 -5.6202 -5.5265 -5.5265 -5.5058 -5.5058 -5.4687 -5.4687 -5.4224 -5.4224 -5.3203 -5.3203 -5.2124 -5.2124 -1.1466 -1.1466 -1.1343 -1.1343 -0.5271 -0.5271 -0.4893 -0.4893 -0.4486 -0.4486 -0.3940 -0.3940 0.0192 0.0192 0.1288 0.1288 0.2579 0.2579 0.3526 0.3526 0.8489 0.8489 0.8579 0.8579 1.4027 1.4027 1.4637 1.4637 1.5070 1.5070 1.6747 1.6747 3.0441 3.0441 3.1628 3.1628 3.4427 3.4427 3.5285 3.5285 3.8365 3.8365 3.9067 3.9067 3.9604 3.9604 4.0071 4.0071 4.2975 4.2975 4.3141 4.3141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2968 ( 9882 PWs) bands (ev): -24.3624 -24.3624 -24.3491 -24.3491 -24.3252 -24.3252 -24.3208 -24.3208 -24.3193 -24.3193 -24.3017 -24.3017 -11.6888 -11.6888 -11.6775 -11.6775 -10.7464 -10.7464 -10.7213 -10.7213 -10.3829 -10.3829 -10.3117 -10.3117 -10.2119 -10.2119 -10.1487 -10.1487 -6.5323 -6.5323 -6.4610 -6.4610 -6.3298 -6.3298 -6.3108 -6.3108 -6.1573 -6.1573 -6.1092 -6.1092 -5.9554 -5.9554 -5.8781 -5.8781 -5.8397 -5.8397 -5.7526 -5.7526 -5.6494 -5.6494 -5.5962 -5.5962 -5.5275 -5.5275 -5.5036 -5.5036 -5.4982 -5.4982 -5.4452 -5.4452 -5.2822 -5.2822 -5.2084 -5.2084 -1.2193 -1.2193 -1.2095 -1.2095 -0.4748 -0.4748 -0.4311 -0.4311 -0.3776 -0.3776 -0.3550 -0.3550 0.0587 0.0587 0.1417 0.1417 0.2409 0.2409 0.3384 0.3384 0.9991 0.9991 1.0029 1.0029 1.3425 1.3425 1.3847 1.3847 1.4089 1.4089 1.5571 1.5571 3.0622 3.0622 3.1450 3.1450 3.4790 3.4790 3.5348 3.5348 3.8576 3.8576 3.9058 3.9058 3.9781 3.9781 4.0160 4.0160 4.3137 4.3137 4.3247 4.3247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5935 ( 9884 PWs) bands (ev): -24.3490 -24.3490 -24.3490 -24.3490 -24.3298 -24.3298 -24.3298 -24.3298 -24.3105 -24.3105 -24.3105 -24.3105 -11.6734 -11.6734 -11.6734 -11.6734 -10.7401 -10.7401 -10.7401 -10.7401 -10.3511 -10.3511 -10.3510 -10.3510 -10.1816 -10.1816 -10.1816 -10.1816 -6.5067 -6.5067 -6.5067 -6.5067 -6.3388 -6.3388 -6.3388 -6.3388 -6.1373 -6.1373 -6.1373 -6.1373 -5.9134 -5.9134 -5.9134 -5.9134 -5.7838 -5.7838 -5.7838 -5.7838 -5.6047 -5.6047 -5.6047 -5.6047 -5.5413 -5.5413 -5.5413 -5.5413 -5.4751 -5.4751 -5.4751 -5.4751 -5.2273 -5.2273 -5.2273 -5.2273 -1.2798 -1.2798 -1.2798 -1.2798 -0.4010 -0.4010 -0.4010 -0.4010 -0.3077 -0.3077 -0.3077 -0.3077 0.1725 0.1725 0.1725 0.1725 0.2375 0.2375 0.2375 0.2375 1.1334 1.1334 1.1334 1.1334 1.3018 1.3018 1.3018 1.3018 1.3675 1.3675 1.3675 1.3675 3.1047 3.1047 3.1047 3.1047 3.5294 3.5294 3.5294 3.5294 3.8906 3.8906 3.8906 3.8906 4.0087 4.0087 4.0087 4.0087 4.3318 4.3318 4.3318 4.3318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 9903 PWs) bands (ev): -24.3708 -24.3707 -24.3427 -24.3425 -24.3394 -24.3393 -24.3167 -24.3166 -24.3078 -24.3078 -24.3015 -24.3014 -11.7010 -11.7009 -11.6844 -11.6843 -10.7611 -10.7584 -10.6896 -10.6891 -10.4170 -10.4144 -10.2875 -10.2864 -10.1972 -10.1965 -10.1522 -10.1517 -6.5495 -6.5439 -6.4229 -6.4212 -6.3326 -6.3291 -6.2595 -6.2574 -6.1556 -6.1464 -6.1415 -6.1391 -5.9354 -5.9340 -5.9108 -5.9084 -5.8236 -5.8236 -5.8045 -5.8037 -5.6401 -5.6401 -5.6209 -5.6127 -5.5693 -5.5690 -5.4834 -5.4736 -5.4097 -5.4024 -5.3857 -5.3842 -5.3492 -5.3400 -5.2586 -5.2532 -1.1473 -1.1463 -1.1341 -1.1334 -0.5193 -0.5181 -0.4904 -0.4890 -0.4427 -0.4411 -0.4087 -0.4040 0.0618 0.0680 0.1061 0.1099 0.2094 0.2104 0.3746 0.3756 0.8380 0.8382 0.8586 0.8620 1.3870 1.3870 1.4573 1.4587 1.5602 1.5615 1.6441 1.6472 3.0580 3.0583 3.1501 3.1522 3.4229 3.4427 3.5427 3.5558 3.8673 3.8749 3.8806 3.8869 3.9450 3.9517 3.9598 3.9726 4.3463 4.3523 4.3568 4.3664 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.2968 ( 9876 PWs) bands (ev): -24.3641 -24.3639 -24.3399 -24.3399 -24.3389 -24.3388 -24.3205 -24.3205 -24.3109 -24.3109 -24.3045 -24.3045 -11.6890 -11.6889 -11.6773 -11.6773 -10.7578 -10.7554 -10.7080 -10.7071 -10.3988 -10.3964 -10.3060 -10.3046 -10.1949 -10.1943 -10.1614 -10.1611 -6.5396 -6.5339 -6.4603 -6.4571 -6.3338 -6.3296 -6.2819 -6.2776 -6.1671 -6.1606 -6.1540 -6.1526 -5.9083 -5.9072 -5.8939 -5.8909 -5.8188 -5.8162 -5.8057 -5.8056 -5.6447 -5.6446 -5.6053 -5.6009 -5.5475 -5.5459 -5.5241 -5.5177 -5.4358 -5.4319 -5.4060 -5.4026 -5.2972 -5.2944 -5.2424 -5.2393 -1.2202 -1.2192 -1.2089 -1.2084 -0.4605 -0.4596 -0.4269 -0.4239 -0.3919 -0.3897 -0.3621 -0.3585 0.0905 0.0948 0.1255 0.1284 0.2092 0.2110 0.3486 0.3491 0.9886 0.9906 1.0029 1.0041 1.3344 1.3359 1.3723 1.3730 1.4534 1.4550 1.5349 1.5375 3.0714 3.0716 3.1361 3.1377 3.4705 3.4845 3.5455 3.5522 3.8783 3.8847 3.8954 3.8965 3.9593 3.9643 3.9747 3.9827 4.3569 4.3612 4.3656 4.3720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5935 ( 9854 PWs) bands (ev): -24.3491 -24.3491 -24.3489 -24.3489 -24.3299 -24.3299 -24.3297 -24.3297 -24.3107 -24.3107 -24.3104 -24.3104 -11.6734 -11.6734 -11.6734 -11.6734 -10.7407 -10.7407 -10.7391 -10.7391 -10.3564 -10.3564 -10.3471 -10.3471 -10.1863 -10.1863 -10.1760 -10.1760 -6.5134 -6.5134 -6.5078 -6.5078 -6.3230 -6.3230 -6.3142 -6.3142 -6.1731 -6.1731 -6.1635 -6.1635 -5.8689 -5.8689 -5.8612 -5.8612 -5.8281 -5.8281 -5.8234 -5.8234 -5.6112 -5.6112 -5.6069 -5.6069 -5.5527 -5.5527 -5.5471 -5.5471 -5.4382 -5.4382 -5.4336 -5.4336 -5.2465 -5.2465 -5.2448 -5.2448 -1.2797 -1.2797 -1.2793 -1.2793 -0.3934 -0.3934 -0.3767 -0.3767 -0.3295 -0.3295 -0.3157 -0.3157 0.1792 0.1792 0.1832 0.1832 0.2275 0.2275 0.2287 0.2287 1.1273 1.1273 1.1311 1.1311 1.3018 1.3018 1.3220 1.3220 1.3485 1.3485 1.3709 1.3709 3.1054 3.1054 3.1066 3.1066 3.5318 3.5318 3.5393 3.5393 3.8902 3.8902 3.9078 3.9078 3.9757 3.9757 3.9871 3.9871 4.3693 4.3693 4.3741 4.3741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.3337 ev ! total energy = -508.36893544 Ry Harris-Foulkes estimate = -508.36893544 Ry estimated scf accuracy < 8.8E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -266.27486465 Ry hartree contribution = 178.11396071 Ry xc contribution = -160.44532905 Ry ewald contribution = -259.76270244 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file FeN3ClO3.save init_run : 9.19s CPU 5.25s WALL ( 1 calls) electrons : 225.87s CPU 154.42s WALL ( 1 calls) Called by init_run: wfcinit : 7.46s CPU 4.24s WALL ( 1 calls) potinit : 0.31s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 175.91s CPU 128.16s WALL ( 14 calls) sum_band : 43.42s CPU 22.77s WALL ( 14 calls) v_of_rho : 0.50s CPU 0.27s WALL ( 15 calls) v_h : 0.07s CPU 0.04s WALL ( 15 calls) v_xc : 0.42s CPU 0.23s WALL ( 15 calls) newd : 5.45s CPU 2.90s WALL ( 15 calls) mix_rho : 0.42s CPU 0.22s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.16s WALL ( 348 calls) cegterg : 172.54s CPU 126.36s WALL ( 168 calls) Called by sum_band: sum_band:bec : 3.44s CPU 1.77s WALL ( 168 calls) addusdens : 2.55s CPU 1.53s WALL ( 14 calls) Called by *egterg: h_psi : 121.70s CPU 79.59s WALL ( 752 calls) s_psi : 5.62s CPU 4.03s WALL ( 752 calls) g_psi : 0.06s CPU 0.05s WALL ( 572 calls) cdiaghg : 39.70s CPU 36.66s WALL ( 740 calls) cegterg:over : 3.93s CPU 3.90s WALL ( 572 calls) cegterg:upda : 3.12s CPU 2.37s WALL ( 572 calls) cegterg:last : 0.81s CPU 0.84s WALL ( 168 calls) cdiaghg:chol : 1.21s CPU 1.14s WALL ( 740 calls) cdiaghg:inve : 0.84s CPU 0.89s WALL ( 740 calls) cdiaghg:para : 2.55s CPU 2.31s WALL ( 1480 calls) Called by h_psi: h_psi:vloc : 110.16s CPU 71.60s WALL ( 752 calls) h_psi:vnl : 11.38s CPU 7.91s WALL ( 752 calls) add_vuspsi : 5.76s CPU 3.93s WALL ( 752 calls) General routines calbec : 9.04s CPU 5.72s WALL ( 920 calls) fft : 2.11s CPU 1.08s WALL ( 449 calls) ffts : 0.20s CPU 0.11s WALL ( 116 calls) fftw : 139.37s CPU 86.66s WALL ( 240736 calls) interpolate : 0.65s CPU 0.34s WALL ( 116 calls) Parallel routines fft_scatter : 109.50s CPU 69.85s WALL ( 241301 calls) PWSCF : 4m 3.18s CPU 2m49.76s WALL This run was terminated on: 0:19: 7 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=