Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 17:12:38 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized 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 32 26 7 2406 1800 265 Max 33 27 8 2419 1823 276 Sum 2353 1933 545 173631 130545 19405 bravais-lattice index = 14 lattice parameter (alat) = 9.5280 a.u. unit-cell volume = 1763.0144 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 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)= 9.527998 celldm(2)= 1.000000 celldm(3)= 2.038219 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.038219 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.490624 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 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 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. # 3 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 atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Na 9.00 22.98980 Na( 1.00) F 7.00 18.99840 F( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0191095 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0191095 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0191095 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0191095 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0191095 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.0191095 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0191095 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0191095 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1635415), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.1635415), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.1635415), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.1635415), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.1635415), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.1635415), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0833333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1666667 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0833333 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0833333 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 9) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.1666667 k( 11) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 12) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 173631 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 130545 G-vectors FFT dimensions: ( 50, 50, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.28 Mb ( 476, 176) NL pseudopotentials 1.06 Mb ( 238, 292) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2408) G-vector shells 0.01 Mb ( 1220) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.11 Mb ( 476, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 1.57 Mb ( 292, 2, 176) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 145.97218, renormalised to 146.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 60.4 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 15.1 secs total energy = -1210.52766830 Ry Harris-Foulkes estimate = -1212.55262189 Ry estimated scf accuracy < 2.65432325 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 3.7 total cpu time spent up to now is 27.4 secs total energy = -1210.06729921 Ry Harris-Foulkes estimate = -1213.35167877 Ry estimated scf accuracy < 8.31449244 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-03, avg # of iterations = 2.2 total cpu time spent up to now is 37.6 secs total energy = -1211.87313942 Ry Harris-Foulkes estimate = -1211.95599082 Ry estimated scf accuracy < 0.22909658 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-04, avg # of iterations = 2.8 total cpu time spent up to now is 46.6 secs total energy = -1211.88097655 Ry Harris-Foulkes estimate = -1211.89579700 Ry estimated scf accuracy < 0.04530960 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-05, avg # of iterations = 2.2 total cpu time spent up to now is 55.4 secs total energy = -1211.88492296 Ry Harris-Foulkes estimate = -1211.89244267 Ry estimated scf accuracy < 0.03588069 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-05, avg # of iterations = 2.0 total cpu time spent up to now is 63.7 secs total energy = -1211.88755759 Ry Harris-Foulkes estimate = -1211.88864609 Ry estimated scf accuracy < 0.01063467 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-06, avg # of iterations = 2.0 total cpu time spent up to now is 71.9 secs total energy = -1211.88758424 Ry Harris-Foulkes estimate = -1211.88802455 Ry estimated scf accuracy < 0.00170053 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 2.5 total cpu time spent up to now is 80.5 secs total energy = -1211.88777787 Ry Harris-Foulkes estimate = -1211.88779204 Ry estimated scf accuracy < 0.00007313 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-08, avg # of iterations = 3.0 total cpu time spent up to now is 90.1 secs total energy = -1211.88779119 Ry Harris-Foulkes estimate = -1211.88779254 Ry estimated scf accuracy < 0.00000976 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-09, avg # of iterations = 2.5 total cpu time spent up to now is 99.1 secs total energy = -1211.88779155 Ry Harris-Foulkes estimate = -1211.88779216 Ry estimated scf accuracy < 0.00000351 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 107.4 secs total energy = -1211.88779179 Ry Harris-Foulkes estimate = -1211.88779182 Ry estimated scf accuracy < 0.00000014 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-11, avg # of iterations = 2.5 total cpu time spent up to now is 116.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16339 PWs) bands (ev): -51.8189 -51.8189 -51.8188 -51.8188 -46.1496 -46.1496 -46.1489 -46.1489 -46.1481 -46.1481 -46.1473 -46.1473 -29.5015 -29.5015 -29.5012 -29.5012 -27.5338 -27.5338 -27.5331 -27.5331 -27.4207 -27.4207 -27.4204 -27.4204 -19.5566 -19.5566 -19.5389 -19.5389 -19.5061 -19.5061 -19.5010 -19.5010 -19.2306 -19.2306 -19.1603 -19.1603 -19.0776 -19.0776 -19.0456 -19.0456 -18.9269 -18.9269 -18.9110 -18.9110 -18.7736 -18.7736 -18.7546 -18.7546 -18.1634 -18.1634 -18.1166 -18.1166 -18.0914 -18.0914 -18.0836 -18.0836 -17.9919 -17.9919 -17.9429 -17.9429 -17.9305 -17.9305 -17.9124 -17.9124 -17.9070 -17.9070 -17.9017 -17.9017 -17.8817 -17.8817 -17.8064 -17.8064 -2.3862 -2.3862 -2.3847 -2.3847 -2.3485 -2.3485 -2.3184 -2.3184 -2.2122 -2.2122 -2.0543 -2.0543 -1.8023 -1.8023 -1.6562 -1.6562 -1.6456 -1.6456 -1.4347 -1.4347 -1.3042 -1.3042 -1.3035 -1.3035 -1.1610 -1.1610 -0.9420 -0.9420 -0.8351 -0.8351 -0.7985 -0.7985 -0.7388 -0.7388 -0.7076 -0.7076 -0.6554 -0.6554 -0.6339 -0.6339 -0.5834 -0.5834 -0.5762 -0.5762 -0.5728 -0.5728 -0.4316 -0.4316 -0.2761 -0.2761 -0.1628 -0.1628 -0.0968 -0.0968 -0.0833 -0.0833 -0.0046 -0.0046 -0.0007 -0.0007 0.0383 0.0383 0.0525 0.0525 0.2179 0.2179 0.2247 0.2247 0.3528 0.3528 0.4646 0.4646 6.1420 6.1420 6.1779 6.1779 6.2176 6.2176 6.2364 6.2364 6.3289 6.3289 6.3390 6.3390 7.8255 7.8255 9.1534 9.1534 9.4580 9.4580 9.6198 9.6198 9.8538 9.8538 9.8611 9.8611 10.4652 10.4652 12.8833 12.8833 12.9175 12.9175 13.3901 13.3901 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8294 0.8294 0.2580 0.2580 0.0185 0.0185 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1635 ( 16362 PWs) bands (ev): -51.8189 -51.8189 -51.8189 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-0.4348 -0.3535 -0.3535 -0.2746 -0.2746 -0.0877 -0.0877 -0.0804 -0.0804 -0.0002 -0.0002 0.0000 0.0000 0.0299 0.0299 0.0387 0.0387 0.2190 0.2190 0.2224 0.2224 0.3878 0.3878 0.4423 0.4423 6.1592 6.1592 6.1802 6.1802 6.2164 6.2164 6.2288 6.2288 6.3293 6.3293 6.3340 6.3340 8.0756 8.0756 8.7197 8.7197 9.4361 9.4361 9.4427 9.4427 9.8373 9.8373 9.8409 9.8409 11.2636 11.2636 12.4580 12.4580 13.0891 13.0892 13.1150 13.1150 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5792 0.5792 0.2272 0.2272 0.0201 0.0201 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.0000 ( 16313 PWs) bands (ev): -51.8188 -51.8188 -51.8188 -51.8188 -46.1495 -46.1495 -46.1490 -46.1490 -46.1480 -46.1480 -46.1474 -46.1474 -29.5016 -29.5016 -29.5014 -29.5014 -27.5338 -27.5338 -27.5333 -27.5333 -27.4212 -27.4212 -27.4210 -27.4210 -19.5722 -19.5722 -19.5676 -19.5676 -19.4674 -19.4674 -19.4626 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6.3148 6.3200 6.3200 8.3827 8.3827 9.4318 9.4318 9.4444 9.4444 9.5503 9.5503 9.7525 9.7525 10.4233 10.4233 10.6854 10.6854 11.5596 11.5596 12.7091 12.7091 13.0874 13.0874 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5654 0.5654 0.3002 0.3002 0.0567 0.0567 0.0265 0.0265 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.1635 ( 16352 PWs) bands (ev): -51.8189 -51.8189 -51.8188 -51.8188 -46.1494 -46.1494 -46.1492 -46.1492 -46.1478 -46.1478 -46.1475 -46.1475 -29.5016 -29.5016 -29.5015 -29.5015 -27.5337 -27.5337 -27.5334 -27.5334 -27.4212 -27.4212 -27.4211 -27.4211 -19.5699 -19.5699 -19.5664 -19.5664 -19.4673 -19.4673 -19.4648 -19.4648 -19.2200 -19.2200 -19.1993 -19.1993 -19.0392 -19.0392 -19.0082 -19.0082 -18.9505 -18.9505 -18.9282 -18.9282 -18.8001 -18.8001 -18.7625 -18.7625 -18.1605 -18.1605 -18.1221 -18.1221 -18.1108 -18.1108 -18.0867 -18.0867 -17.9906 -17.9906 -17.9730 -17.9730 -17.9338 -17.9338 -17.9186 -17.9186 -17.8853 -17.8853 -17.8694 -17.8694 -17.8571 -17.8571 -17.8301 -17.8301 -2.4371 -2.4371 -2.4299 -2.4299 -2.2432 -2.2432 -2.2213 -2.2213 -2.0920 -2.0920 -2.0076 -2.0076 -1.7111 -1.7111 -1.6622 -1.6622 -1.5915 -1.5915 -1.5444 -1.5444 -1.4423 -1.4423 -1.4148 -1.4148 -1.0530 -1.0530 -0.9553 -0.9553 -0.8887 -0.8887 -0.8456 -0.8456 -0.7866 -0.7866 -0.7593 -0.7593 -0.6207 -0.6207 -0.5943 -0.5943 -0.4740 -0.4740 -0.4598 -0.4598 -0.4378 -0.4378 -0.4136 -0.4136 -0.2709 -0.2709 -0.2627 -0.2627 -0.1843 -0.1843 -0.1626 -0.1626 -0.0837 -0.0837 -0.0589 -0.0589 0.1020 0.1020 0.1177 0.1177 0.1216 0.1216 0.1339 0.1339 0.3570 0.3570 0.3859 0.3859 6.1691 6.1691 6.1770 6.1770 6.2006 6.2006 6.2079 6.2079 6.3130 6.3130 6.3203 6.3203 8.5782 8.5782 9.0637 9.0637 9.5096 9.5096 9.5402 9.5402 9.7987 9.7987 10.0018 10.0018 11.4750 11.4750 11.8541 11.8541 12.2523 12.2524 12.7462 12.7462 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4003 0.4003 0.2708 0.2708 0.0618 0.0618 0.0369 0.0369 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.0000 ( 16304 PWs) bands (ev): -51.8188 -51.8188 -51.8188 -51.8188 -46.1492 -46.1492 -46.1492 -46.1492 -46.1477 -46.1477 -46.1477 -46.1477 -29.5017 -29.5017 -29.5017 -29.5017 -27.5336 -27.5336 -27.5336 -27.5336 -27.4217 -27.4217 -27.4217 -27.4217 -19.5938 -19.5938 -19.5938 -19.5938 -19.4146 -19.4146 -19.4146 -19.4146 -19.1824 -19.1824 -19.1824 -19.1824 -19.0775 -19.0775 -19.0775 -19.0775 -18.9398 -18.9398 -18.9398 -18.9398 -18.7747 -18.7747 -18.7747 -18.7747 -18.1501 -18.1501 -18.1501 -18.1501 -18.0989 -18.0989 -18.0989 -18.0989 -17.9858 -17.9858 -17.9858 -17.9858 -17.9350 -17.9350 -17.9350 -17.9350 -17.8811 -17.8811 -17.8811 -17.8811 -17.8242 -17.8242 -17.8242 -17.8242 -2.4660 -2.4660 -2.4660 -2.4660 -2.2032 -2.2032 -2.2032 -2.2032 -1.9264 -1.9264 -1.9264 -1.9264 -1.6006 -1.6006 -1.6006 -1.6006 -1.5980 -1.5980 -1.5980 -1.5980 -1.2789 -1.2789 -1.2789 -1.2789 -1.0943 -1.0943 -1.0943 -1.0943 -0.9877 -0.9877 -0.9877 -0.9877 -0.8404 -0.8404 -0.8404 -0.8404 -0.6571 -0.6571 -0.6571 -0.6571 -0.5195 -0.5195 -0.5195 -0.5195 -0.4718 -0.4718 -0.4718 -0.4718 -0.1992 -0.1992 -0.1992 -0.1992 -0.1620 -0.1620 -0.1620 -0.1620 -0.0746 -0.0746 -0.0746 -0.0746 0.1033 0.1033 0.1033 0.1033 0.1935 0.1935 0.1935 0.1935 0.2801 0.2801 0.2801 0.2801 6.1665 6.1665 6.1665 6.1665 6.1905 6.1905 6.1905 6.1905 6.3049 6.3049 6.3049 6.3049 9.5313 9.5313 9.5313 9.5313 9.5740 9.5740 9.5740 9.5740 9.8508 9.8508 9.8508 9.8508 11.4145 11.4145 11.4145 11.4145 11.7816 11.7816 11.7816 11.7816 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4458 0.4458 0.4458 0.4458 0.1211 0.1211 0.1211 0.1211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.1635 ( 16314 PWs) bands (ev): -51.8188 -51.8188 -51.8188 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-0.3805 -0.1980 -0.1980 -0.1892 -0.1892 -0.1766 -0.1766 -0.1725 -0.1725 -0.0749 -0.0749 -0.0745 -0.0745 0.1055 0.1055 0.1062 0.1062 0.1890 0.1890 0.1935 0.1935 0.2804 0.2804 0.2843 0.2843 6.1522 6.1522 6.1739 6.1739 6.1851 6.1851 6.1996 6.1996 6.3031 6.3031 6.3114 6.3114 9.3444 9.3444 9.3470 9.3470 9.6652 9.6652 9.6659 9.6659 10.1354 10.1354 10.1376 10.1376 10.8344 10.8344 10.8383 10.8383 12.4611 12.4611 12.4659 12.4659 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 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6.3031 6.3031 6.3181 6.3181 8.7946 8.7946 9.3053 9.3053 9.4356 9.4356 9.7175 9.7175 9.7491 9.7491 10.7476 10.7476 11.0123 11.0123 11.7133 11.7133 12.2561 12.2561 12.8113 12.8114 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4148 0.4148 0.3335 0.3335 0.0960 0.0960 0.0709 0.0709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500 0.1635 ( 16333 PWs) bands (ev): -51.8189 -51.8189 -51.8188 -51.8188 -46.1494 -46.1494 -46.1492 -46.1492 -46.1478 -46.1478 -46.1476 -46.1476 -29.5018 -29.5018 -29.5017 -29.5017 -27.5337 -27.5337 -27.5335 -27.5335 -27.4218 -27.4218 -27.4216 -27.4216 -19.5927 -19.5927 -19.5132 -19.5132 -19.5113 -19.5113 -19.4162 -19.4162 -19.2487 -19.2487 -19.1718 -19.1718 -19.0862 -19.0862 -19.0621 -19.0621 -18.9070 -18.9070 -18.8732 -18.8732 -18.8145 -18.8145 -18.7776 -18.7776 -18.1485 -18.1485 -18.1290 -18.1290 -18.1139 -18.1139 -18.0844 -18.0844 -17.9755 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-17.9696 -17.9696 -17.9696 -17.9696 -17.9200 -17.9200 -17.9200 -17.9200 -17.8935 -17.8935 -17.8935 -17.8935 -17.8487 -17.8487 -17.8487 -17.8487 -2.5233 -2.5233 -2.5233 -2.5233 -2.4100 -2.4100 -2.4100 -2.4100 -1.8639 -1.8639 -1.8639 -1.8639 -1.7663 -1.7663 -1.7663 -1.7663 -1.6813 -1.6813 -1.6813 -1.6813 -1.2190 -1.2190 -1.2190 -1.2190 -1.0605 -1.0605 -1.0605 -1.0605 -0.9194 -0.9194 -0.9194 -0.9194 -0.7907 -0.7907 -0.7907 -0.7907 -0.5677 -0.5677 -0.5677 -0.5677 -0.4831 -0.4831 -0.4831 -0.4831 -0.2685 -0.2685 -0.2685 -0.2685 -0.1545 -0.1545 -0.1545 -0.1545 -0.1344 -0.1344 -0.1344 -0.1344 -0.0675 -0.0675 -0.0675 -0.0675 0.1076 0.1076 0.1076 0.1076 0.1484 0.1484 0.1484 0.1484 0.2693 0.2693 0.2693 0.2693 6.1629 6.1629 6.1629 6.1629 6.1907 6.1907 6.1907 6.1907 6.3063 6.3063 6.3063 6.3063 9.0998 9.0998 9.0998 9.0998 9.5991 9.5991 9.5991 9.5991 11.3536 11.3536 11.3536 11.3536 11.8263 11.8263 11.8264 11.8264 11.8956 11.8956 11.8956 11.8956 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5113 0.5113 0.5113 0.5113 0.1201 0.1201 0.1201 0.1201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.1636 ev ! total energy = -1211.88779181 Ry Harris-Foulkes estimate = -1211.88779182 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -751.71116283 Ry hartree contribution = 438.27434536 Ry xc contribution = -211.83294046 Ry ewald contribution = -686.61429340 Ry smearing contrib. (-TS) = -0.00374047 Ry convergence has been achieved in 12 iterations Writing output data file Na2NbF6.save init_run : 3.37s CPU 3.54s WALL ( 1 calls) electrons : 109.95s CPU 111.16s WALL ( 1 calls) Called by init_run: wfcinit : 3.05s CPU 3.14s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 94.27s CPU 95.26s WALL ( 12 calls) sum_band : 14.74s CPU 14.89s WALL ( 12 calls) v_of_rho : 0.07s CPU 0.09s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.08s WALL ( 13 calls) newd : 0.76s CPU 0.80s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 300 calls) cegterg : 92.30s CPU 93.22s WALL ( 144 calls) Called by sum_band: sum_band:bec : 0.76s CPU 0.75s WALL ( 144 calls) addusdens : 0.53s CPU 0.54s WALL ( 12 calls) Called by *egterg: h_psi : 59.14s CPU 60.10s WALL ( 527 calls) s_psi : 4.77s CPU 4.75s WALL ( 527 calls) g_psi : 0.08s CPU 0.10s WALL ( 371 calls) cdiaghg : 18.22s CPU 18.30s WALL ( 515 calls) cegterg:over : 4.51s CPU 4.48s WALL ( 371 calls) cegterg:upda : 3.08s CPU 3.07s WALL ( 371 calls) cegterg:last : 1.68s CPU 1.64s WALL ( 144 calls) cdiaghg:chol : 0.87s CPU 0.90s WALL ( 515 calls) cdiaghg:inve : 0.70s CPU 0.70s WALL ( 515 calls) cdiaghg:para : 1.34s CPU 1.38s WALL ( 1030 calls) Called by h_psi: h_psi:vloc : 50.06s CPU 51.00s WALL ( 527 calls) h_psi:vnl : 8.93s CPU 8.93s WALL ( 527 calls) add_vuspsi : 4.28s CPU 4.27s WALL ( 527 calls) General routines calbec : 6.61s CPU 6.62s WALL ( 671 calls) fft : 0.17s CPU 0.20s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 58.56s CPU 59.65s WALL ( 283816 calls) interpolate : 0.10s CPU 0.10s WALL ( 100 calls) Parallel routines fft_scatter : 33.03s CPU 33.99s WALL ( 284303 calls) PWSCF : 2m 0.77s CPU 2m 5.13s WALL This run was terminated on: 17:14:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=