Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8:11:44 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 115 34 9 13223 2124 303 Max 116 35 10 13234 2163 312 Sum 8313 2481 675 952339 154321 21987 bravais-lattice index = 14 lattice parameter (alat) = 9.3787 a.u. unit-cell volume = 3434.9351 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 9.378710 celldm(2)= 1.841628 celldm(3)= 2.260931 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 1.841628 0.000000 ) a(3) = ( 0.000000 0.000000 2.260931 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.542998 -0.000000 ) b(3) = ( 0.000000 0.000000 0.442296 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) V 13.00 50.94150 V( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9208140 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.9208140 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,1,0] -C2 -2 180 deg rotation - cart. axis [0,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [0,1,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1474319), wk = 0.0444444 k( 3) = ( 0.0000000 0.1809993 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1809993 0.1474319), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1474319), wk = 0.0444444 k( 7) = ( 0.2000000 0.1809993 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.1809993 0.1474319), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1474319), wk = 0.0444444 k( 11) = ( 0.4000000 0.1809993 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.1809993 0.1474319), wk = 0.0888889 k( 13) = ( -0.2000000 0.0000000 0.1474319), wk = 0.0444444 k( 14) = ( -0.2000000 -0.1809993 0.1474319), wk = 0.0888889 k( 15) = ( -0.4000000 0.0000000 0.1474319), wk = 0.0444444 k( 16) = ( -0.4000000 -0.1809993 0.1474319), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0444444 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0444444 k( 11) = ( 0.4000000 0.3333333 0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( -0.2000000 -0.0000000 0.3333333), wk = 0.0444444 k( 14) = ( -0.2000000 -0.3333333 0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 -0.0000000 0.3333333), wk = 0.0444444 k( 16) = ( -0.4000000 -0.3333333 0.3333333), wk = 0.0888889 Dense grid: 952339 G-vectors FFT dimensions: ( 75, 144, 180) Smooth grid: 154321 G-vectors FFT dimensions: ( 45, 80, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.61 Mb ( 550, 192) NL pseudopotentials 2.52 Mb ( 275, 600) Each V/rho on FFT grid 0.49 Mb ( 32400) Each G-vector array 0.10 Mb ( 13234) G-vector shells 0.05 Mb ( 6643) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.45 Mb ( 550, 768) Each subspace H/S matrix 0.25 Mb ( 128, 128) Each matrix 3.52 Mb ( 600, 2, 192) Arrays for rho mixing 3.96 Mb ( 32400, 8) Initial potential from superposition of free atoms starting charge 159.99628, renormalised to 160.00000 Starting wfc are 208 randomized atomic wfcs total cpu time spent up to now is 12.7 secs per-process dynamical memory: 96.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 37.5 secs total energy = -1125.71111823 Ry Harris-Foulkes estimate = -1129.20672393 Ry estimated scf accuracy < 4.35425008 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 4.0 total cpu time spent up to now is 78.8 secs total energy = -1117.63230567 Ry Harris-Foulkes estimate = -1140.17806910 Ry estimated scf accuracy < 119.49014406 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-03, avg # of iterations = 4.0 total cpu time spent up to now is 115.4 secs total energy = -1128.37198727 Ry Harris-Foulkes estimate = -1128.91385199 Ry estimated scf accuracy < 1.82718727 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-03, avg # of iterations = 1.0 total cpu time spent up to now is 134.9 secs total energy = -1128.53718043 Ry Harris-Foulkes estimate = -1128.58004656 Ry estimated scf accuracy < 0.23466902 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.1 total cpu time spent up to now is 164.2 secs total energy = -1128.56747571 Ry Harris-Foulkes estimate = -1128.59290276 Ry estimated scf accuracy < 0.15808202 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-05, avg # of iterations = 1.0 total cpu time spent up to now is 185.3 secs total energy = -1128.57345326 Ry Harris-Foulkes estimate = -1128.57854193 Ry estimated scf accuracy < 0.02477299 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-05, avg # of iterations = 4.0 negative rho (up, down): 5.315E-06 0.000E+00 total cpu time spent up to now is 215.9 secs total energy = -1128.57993284 Ry Harris-Foulkes estimate = -1128.58178015 Ry estimated scf accuracy < 0.00776899 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-06, avg # of iterations = 1.9 negative rho (up, down): 1.008E-05 0.000E+00 total cpu time spent up to now is 237.8 secs total energy = -1128.57998339 Ry Harris-Foulkes estimate = -1128.58053208 Ry estimated scf accuracy < 0.00320079 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-06, avg # of iterations = 3.0 negative rho (up, down): 1.084E-05 0.000E+00 total cpu time spent up to now is 263.4 secs total energy = -1128.58030287 Ry Harris-Foulkes estimate = -1128.58060512 Ry estimated scf accuracy < 0.00142968 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.94E-07, avg # of iterations = 1.0 negative rho (up, down): 1.288E-05 0.000E+00 total cpu time spent up to now is 284.7 secs total energy = -1128.58046192 Ry Harris-Foulkes estimate = -1128.58046303 Ry estimated scf accuracy < 0.00003945 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 4.0 negative rho (up, down): 1.292E-05 0.000E+00 total cpu time spent up to now is 321.6 secs total energy = -1128.58050194 Ry Harris-Foulkes estimate = -1128.58051070 Ry estimated scf accuracy < 0.00007610 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-08, avg # of iterations = 1.0 negative rho (up, down): 1.314E-05 0.000E+00 total cpu time spent up to now is 342.3 secs total energy = -1128.58049849 Ry Harris-Foulkes estimate = -1128.58050392 Ry estimated scf accuracy < 0.00003371 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-08, avg # of iterations = 2.9 negative rho (up, down): 1.428E-05 0.000E+00 total cpu time spent up to now is 366.1 secs total energy = -1128.58050206 Ry Harris-Foulkes estimate = -1128.58050195 Ry estimated scf accuracy < 0.00000132 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-10, avg # of iterations = 3.2 negative rho (up, down): 1.457E-05 0.000E+00 total cpu time spent up to now is 395.2 secs total energy = -1128.58050234 Ry Harris-Foulkes estimate = -1128.58050239 Ry estimated scf accuracy < 0.00000034 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-10, avg # of iterations = 1.9 negative rho (up, down): 1.457E-05 0.000E+00 total cpu time spent up to now is 416.8 secs total energy = -1128.58050237 Ry Harris-Foulkes estimate = -1128.58050237 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 4.0 negative rho (up, down): 1.455E-05 0.000E+00 total cpu time spent up to now is 450.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19313 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.7747 -36.7747 -36.7746 -36.7746 -36.7746 -36.7746 -36.7745 -36.7745 -15.4272 -15.4272 -15.4213 -15.4213 -15.4151 -15.4151 -15.4111 -15.4111 -12.9731 -12.9731 -12.7651 -12.7651 -12.7583 -12.7583 -12.7237 -12.7237 -12.6732 -12.6732 -12.6327 -12.6327 -12.6097 -12.6097 -12.5524 -12.5524 -12.5175 -12.5175 -12.5174 -12.5174 -12.4531 -12.4531 -12.4432 -12.4432 -2.5122 -2.5122 -2.4165 -2.4165 -2.3476 -2.3476 -2.2669 -2.2669 -2.2131 -2.2131 -2.2088 -2.2088 -2.2034 -2.2034 -2.1485 -2.1485 -2.1342 -2.1342 -2.0894 -2.0894 -2.0173 -2.0173 -1.9925 -1.9925 -1.8002 -1.8002 -1.7799 -1.7799 -1.7647 -1.7647 -1.7379 -1.7379 -1.6820 -1.6820 -1.6459 -1.6459 -1.6386 -1.6386 -1.6209 -1.6209 -1.6010 -1.6010 -1.5953 -1.5953 -1.5718 -1.5718 -1.5561 -1.5561 -1.4604 -1.4604 -1.2102 -1.2102 -1.1179 -1.1179 -1.1014 -1.1014 -1.1002 -1.1002 -1.0496 -1.0496 -1.0210 -1.0210 -0.8161 -0.8161 -0.8147 -0.8147 -0.6947 -0.6947 -0.4835 -0.4835 -0.3168 -0.3168 -0.2948 -0.2948 -0.2508 -0.2508 -0.2080 -0.2080 -0.1874 -0.1874 -0.1484 -0.1484 -0.0802 -0.0802 0.0105 0.0105 0.1189 0.1189 0.1313 0.1313 0.2201 0.2201 0.3007 0.3007 0.3130 0.3130 3.2131 3.2131 3.2403 3.2403 3.2410 3.2410 3.3062 3.3062 3.3830 3.3830 3.3888 3.3888 3.4035 3.4035 3.4116 3.4116 4.5188 4.5188 4.6332 4.6332 4.6632 4.6632 4.6860 4.6860 4.7063 4.7063 4.7108 4.7108 4.7231 4.7231 4.8034 4.8034 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1474 ( 19317 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.7747 -36.7747 -36.7746 -36.7746 -36.7746 -36.7746 -36.7745 -36.7745 -15.4259 -15.4259 -15.4231 -15.4231 -15.4138 -15.4138 -15.4119 -15.4119 -12.9457 -12.9457 -12.8690 -12.8690 -12.7128 -12.7128 -12.6694 -12.6694 -12.6613 -12.6613 -12.6438 -12.6438 -12.6315 -12.6315 -12.5594 -12.5594 -12.5055 -12.5055 -12.4949 -12.4949 -12.4657 -12.4657 -12.4604 -12.4604 -2.4936 -2.4936 -2.4480 -2.4480 -2.3305 -2.3305 -2.2824 -2.2824 -2.2529 -2.2529 -2.2284 -2.2284 -2.1223 -2.1223 -2.1031 -2.1031 -2.0895 -2.0895 -2.0688 -2.0688 -2.0438 -2.0438 -2.0276 -2.0276 -1.8245 -1.8245 -1.8105 -1.8105 -1.7938 -1.7938 -1.7788 -1.7788 -1.6645 -1.6645 -1.6522 -1.6522 -1.6428 -1.6428 -1.6283 -1.6283 -1.6197 -1.6197 -1.6073 -1.6073 -1.5527 -1.5527 -1.5504 -1.5504 -1.3852 -1.3852 -1.2704 -1.2704 -1.1984 -1.1984 -1.1680 -1.1680 -0.9965 -0.9965 -0.9496 -0.9496 -0.8995 -0.8995 -0.8551 -0.8551 -0.8456 -0.8456 -0.6582 -0.6582 -0.5446 -0.5446 -0.4382 -0.4382 -0.2662 -0.2662 -0.2480 -0.2480 -0.2133 -0.2133 -0.1482 -0.1482 -0.0944 -0.0944 -0.0673 -0.0673 0.0448 0.0448 0.0795 0.0795 0.1384 0.1384 0.2294 0.2294 0.2645 0.2645 0.2983 0.2983 3.2276 3.2276 3.2333 3.2333 3.2350 3.2350 3.2718 3.2718 3.3987 3.3987 3.3993 3.3993 3.4069 3.4069 3.4120 3.4120 4.5651 4.5651 4.6468 4.6468 4.6553 4.6553 4.6816 4.6816 4.6825 4.6825 4.7166 4.7166 4.7248 4.7248 4.7466 4.7466 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1810-0.0000 ( 19312 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.7747 -36.7747 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -15.4241 -15.4241 -15.4187 -15.4187 -15.4181 -15.4181 -15.4136 -15.4136 -12.9349 -12.9349 -12.8330 -12.8330 -12.7409 -12.7409 -12.7299 -12.7299 -12.6793 -12.6793 -12.6621 -12.6621 -12.5871 -12.5871 -12.5430 -12.5430 -12.5128 -12.5128 -12.4805 -12.4805 -12.4739 -12.4739 -12.4417 -12.4417 -2.4737 -2.4737 -2.4113 -2.4113 -2.3615 -2.3615 -2.3033 -2.3033 -2.2290 -2.2290 -2.1679 -2.1679 -2.1566 -2.1566 -2.1496 -2.1496 -2.0831 -2.0831 -2.0724 -2.0724 -2.0435 -2.0435 -2.0405 -2.0405 -1.8163 -1.8163 -1.7652 -1.7652 -1.7554 -1.7554 -1.7385 -1.7385 -1.7155 -1.7155 -1.6951 -1.6951 -1.6202 -1.6202 -1.6168 -1.6168 -1.6058 -1.6058 -1.5895 -1.5895 -1.5676 -1.5676 -1.5606 -1.5606 -1.5527 -1.5527 -1.4548 -1.4548 -1.1614 -1.1614 -1.1384 -1.1384 -0.9654 -0.9654 -0.8939 -0.8939 -0.8794 -0.8794 -0.8065 -0.8065 -0.7037 -0.7037 -0.6330 -0.6330 -0.5149 -0.5149 -0.4920 -0.4920 -0.2710 -0.2710 -0.2516 -0.2516 -0.1932 -0.1932 -0.1553 -0.1553 -0.1121 -0.1121 -0.0856 -0.0856 0.0666 0.0666 0.1155 0.1155 0.1431 0.1431 0.1760 0.1760 0.2221 0.2221 0.2631 0.2631 3.2064 3.2064 3.2851 3.2851 3.2954 3.2954 3.3322 3.3322 3.3355 3.3355 3.3636 3.3636 3.3790 3.3790 3.4222 3.4222 4.5093 4.5093 4.5841 4.5841 4.6635 4.6635 4.6749 4.6749 4.6849 4.6849 4.7126 4.7126 4.7426 4.7426 4.7836 4.7836 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1810 0.1474 ( 19304 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -37.7143 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.9468 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -15.4231 -15.4231 -15.4208 -15.4208 -15.4162 -15.4162 -15.4144 -15.4144 -12.9092 -12.9092 -12.8388 -12.8388 -12.8090 -12.8090 -12.7515 -12.7515 -12.6364 -12.6364 -12.6065 -12.6065 -12.5772 -12.5772 -12.5404 -12.5404 -12.5335 -12.5335 -12.4997 -12.4997 -12.4667 -12.4667 -12.4502 -12.4502 -2.4536 -2.4536 -2.4174 -2.4174 -2.3576 -2.3576 -2.3222 -2.3222 -2.2049 -2.2049 -2.1891 -2.1891 -2.1581 -2.1581 -2.1289 -2.1289 -2.0872 -2.0872 -2.0734 -2.0734 -2.0498 -2.0498 -2.0368 -2.0368 -1.8191 -1.8191 -1.8001 -1.8001 -1.7802 -1.7802 -1.7690 -1.7690 -1.7124 -1.7124 -1.6864 -1.6864 -1.6518 -1.6518 -1.6313 -1.6313 -1.5978 -1.5978 -1.5792 -1.5792 -1.5613 -1.5613 -1.5548 -1.5548 -1.4634 -1.4634 -1.3536 -1.3536 -1.2795 -1.2795 -1.2048 -1.2048 -0.9310 -0.9310 -0.8669 -0.8669 -0.8153 -0.8153 -0.7958 -0.7958 -0.6968 -0.6968 -0.6579 -0.6579 -0.5648 -0.5648 -0.5416 -0.5416 -0.2307 -0.2307 -0.1960 -0.1960 -0.1646 -0.1646 -0.1452 -0.1452 -0.1285 -0.1285 -0.0518 -0.0518 0.0194 0.0194 0.0758 0.0758 0.1306 0.1306 0.1918 0.1918 0.2222 0.2222 0.2532 0.2532 3.1959 3.1959 3.2177 3.2177 3.3227 3.3227 3.3289 3.3289 3.3690 3.3690 3.3794 3.3794 3.3887 3.3887 3.4083 3.4083 4.5243 4.5243 4.5613 4.5613 4.6579 4.6579 4.6712 4.6712 4.6990 4.6990 4.7166 4.7166 4.7516 4.7516 4.7710 4.7710 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000-0.0000 ( 19299 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2142 -63.2142 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7143 -37.7143 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.7747 -36.7747 -36.7746 -36.7746 -36.7746 -36.7746 -36.7745 -36.7745 -15.4102 -15.4102 -15.4056 -15.4056 -15.4000 -15.4000 -15.3968 -15.3968 -12.9479 -12.9479 -12.7685 -12.7685 -12.7482 -12.7482 -12.7109 -12.7109 -12.6703 -12.6703 -12.6514 -12.6514 -12.5976 -12.5976 -12.5467 -12.5467 -12.5245 -12.5245 -12.5195 -12.5195 -12.4713 -12.4713 -12.4698 -12.4698 -2.5190 -2.5190 -2.4573 -2.4573 -2.4398 -2.4398 -2.3781 -2.3781 -2.2780 -2.2780 -2.2695 -2.2695 -2.2512 -2.2512 -2.2488 -2.2488 -2.2088 -2.2088 -2.1565 -2.1565 -2.1194 -2.1194 -2.0878 -2.0878 -2.0297 -2.0297 -1.8806 -1.8806 -1.8764 -1.8764 -1.8726 -1.8726 -1.8510 -1.8510 -1.8304 -1.8304 -1.7521 -1.7521 -1.6606 -1.6606 -1.6493 -1.6493 -1.6304 -1.6304 -1.6025 -1.6025 -1.5441 -1.5441 -1.3179 -1.3179 -1.1765 -1.1765 -1.1347 -1.1347 -1.1319 -1.1319 -1.1251 -1.1251 -1.0192 -1.0192 -0.8182 -0.8182 -0.7997 -0.7997 -0.5687 -0.5687 -0.4843 -0.4843 -0.3814 -0.3814 -0.2971 -0.2971 -0.1795 -0.1795 -0.1727 -0.1727 -0.1545 -0.1545 -0.1048 -0.1048 -0.0359 -0.0359 0.0133 0.0133 0.0690 0.0690 0.1743 0.1743 0.2024 0.2024 0.2554 0.2554 0.3138 0.3138 0.3638 0.3638 3.1920 3.1920 3.2321 3.2321 3.2369 3.2369 3.2487 3.2487 3.3856 3.3856 3.3929 3.3929 3.4061 3.4061 3.4520 3.4520 4.5443 4.5443 4.5973 4.5973 4.6297 4.6297 4.6526 4.6526 4.6847 4.6847 4.6870 4.6870 4.6961 4.6961 4.7648 4.7648 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.0000 0.1474 ( 19283 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2142 -63.2142 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7143 -37.7143 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.7747 -36.7747 -36.7746 -36.7746 -36.7746 -36.7746 -36.7745 -36.7745 -15.4092 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0.2646 0.2966 0.2966 0.3483 0.3483 3.2004 3.2004 3.2217 3.2217 3.2362 3.2362 3.2406 3.2406 3.3888 3.3888 3.3935 3.3935 3.4214 3.4214 3.4442 3.4442 4.5745 4.5745 4.6100 4.6100 4.6337 4.6337 4.6445 4.6445 4.6632 4.6632 4.6860 4.6860 4.6907 4.6907 4.7123 4.7123 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1810-0.0000 ( 19331 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7745 -36.7745 -15.4077 -15.4077 -15.4034 -15.4034 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0.2953 3.1963 3.1963 3.2665 3.2665 3.2739 3.2739 3.2756 3.2756 3.3521 3.3521 3.3740 3.3740 3.4058 3.4058 3.4154 3.4154 4.5251 4.5251 4.5784 4.5784 4.6247 4.6247 4.6397 4.6397 4.6669 4.6669 4.7028 4.7028 4.7189 4.7189 4.7539 4.7539 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1810 0.1474 ( 19283 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -37.7144 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.9469 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -15.4069 -15.4069 -15.4050 -15.4050 -15.4011 -15.4011 -15.3996 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3.2197 3.2796 3.2796 3.2879 3.2879 3.3711 3.3711 3.3874 3.3874 3.3981 3.3981 3.4152 3.4152 4.5321 4.5321 4.5589 4.5589 4.6178 4.6178 4.6290 4.6290 4.6854 4.6854 4.7033 4.7033 4.7258 4.7258 4.7434 4.7434 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 19266 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2143 -63.2142 -63.2142 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -36.9471 -36.9471 -36.9471 -36.9471 -36.9470 -36.9470 -36.9470 -36.9470 -36.7746 -36.7746 -36.7746 -36.7746 -36.7745 -36.7745 -36.7745 -36.7745 -15.3819 -15.3819 -15.3801 -15.3801 -15.3751 -15.3751 -15.3739 -15.3739 -12.8763 -12.8763 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3.2384 3.3700 3.3700 3.3879 3.3879 3.4502 3.4502 3.4748 3.4748 4.5615 4.5615 4.5659 4.5659 4.5889 4.5889 4.6019 4.6019 4.6173 4.6173 4.6355 4.6355 4.6852 4.6852 4.7038 4.7038 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1474 ( 19254 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2142 -63.2142 -63.2142 -63.2142 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -36.9471 -36.9471 -36.9471 -36.9471 -36.9470 -36.9470 -36.9470 -36.9470 -36.7746 -36.7746 -36.7746 -36.7746 -36.7745 -36.7745 -36.7745 -36.7745 -15.3815 -15.3815 -15.3806 -15.3806 -15.3748 -15.3748 -15.3742 -15.3742 -12.8583 -12.8583 -12.8138 -12.8138 -12.7590 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3.3848 3.4566 3.4566 3.4689 3.4689 4.5724 4.5724 4.5833 4.5833 4.5984 4.5984 4.6048 4.6048 4.6178 4.6178 4.6256 4.6256 4.6551 4.6551 4.6666 4.6666 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1810-0.0000 ( 19258 PWs) bands (ev): -63.2143 -63.2143 -63.2143 -63.2143 -63.2142 -63.2142 -63.2142 -63.2142 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -37.7145 -36.9471 -36.9471 -36.9471 -36.9471 -36.9471 -36.9471 -36.9470 -36.9470 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7746 -36.7745 -36.7745 -15.3802 -15.3802 -15.3785 -15.3785 -15.3768 -15.3768 -15.3754 -15.3754 -12.8515 -12.8515 -12.7923 -12.7923 -12.7783 -12.7783 -12.7587 -12.7587 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3.4266 4.5376 4.5376 4.5659 4.5659 4.5700 4.5700 4.5830 4.5830 4.6504 4.6504 4.6679 4.6679 4.6862 4.6862 4.7063 4.7063 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 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-2.5964 -2.5773 -2.5773 -2.5444 -2.5444 -2.5237 -2.5237 -2.4395 -2.4395 -2.4186 -2.4186 -2.3810 -2.3810 -2.3577 -2.3577 -2.3467 -2.3467 -2.3285 -2.3285 -2.2638 -2.2638 -2.2583 -2.2583 -2.1524 -2.1524 -2.0686 -2.0686 -2.0301 -2.0301 -2.0189 -2.0189 -1.9163 -1.9163 -1.9022 -1.9022 -1.8426 -1.8426 -1.8192 -1.8192 -1.6705 -1.6705 -1.6660 -1.6660 -1.5797 -1.5797 -1.5726 -1.5726 -1.2166 -1.2166 -1.1695 -1.1695 -1.0764 -1.0764 -1.0523 -1.0523 -0.9914 -0.9914 -0.9119 -0.9119 -0.8188 -0.8188 -0.7969 -0.7969 -0.3427 -0.3427 -0.2807 -0.2807 -0.2201 -0.2201 -0.1887 -0.1887 -0.1829 -0.1829 -0.1482 -0.1482 -0.1328 -0.1328 -0.0587 -0.0587 0.1764 0.1764 0.1999 0.1999 0.2432 0.2432 0.2656 0.2656 0.2947 0.2947 0.3252 0.3252 0.3483 0.3483 0.3829 0.3829 3.1922 3.1922 3.2063 3.2063 3.2472 3.2472 3.2522 3.2522 3.3719 3.3719 3.3820 3.3820 3.4108 3.4108 3.4215 3.4215 4.5395 4.5395 4.5549 4.5549 4.5633 4.5633 4.5729 4.5729 4.6637 4.6637 4.6774 4.6774 4.6843 4.6843 4.6976 4.6976 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.7034 ev ! total energy = -1128.58050238 Ry Harris-Foulkes estimate = -1128.58050239 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -762.32259216 Ry hartree contribution = 421.28371738 Ry xc contribution = -240.01463533 Ry ewald contribution = -547.52699227 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file VCl3O.save init_run : 9.31s CPU 9.67s WALL ( 1 calls) electrons : 427.45s CPU 437.95s WALL ( 1 calls) Called by init_run: wfcinit : 7.70s CPU 7.79s WALL ( 1 calls) potinit : 0.22s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 359.59s CPU 362.01s WALL ( 16 calls) sum_band : 58.99s CPU 63.29s WALL ( 16 calls) v_of_rho : 0.64s CPU 0.65s WALL ( 17 calls) v_h : 0.06s CPU 0.06s WALL ( 17 calls) v_xc : 0.58s CPU 0.59s WALL ( 17 calls) newd : 7.77s CPU 11.68s WALL ( 17 calls) mix_rho : 0.44s CPU 0.46s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.80s CPU 0.79s WALL ( 528 calls) cegterg : 347.31s CPU 349.51s WALL ( 256 calls) Called by sum_band: sum_band:bec : 5.48s CPU 5.50s WALL ( 256 calls) addusdens : 5.60s CPU 9.40s WALL ( 16 calls) Called by *egterg: h_psi : 222.14s CPU 224.25s WALL ( 943 calls) s_psi : 28.38s CPU 28.44s WALL ( 943 calls) g_psi : 0.26s CPU 0.26s WALL ( 671 calls) cdiaghg : 64.09s CPU 64.38s WALL ( 927 calls) cegterg:over : 14.91s CPU 14.88s WALL ( 671 calls) cegterg:upda : 10.46s CPU 10.40s WALL ( 671 calls) cegterg:last : 4.47s CPU 4.47s WALL ( 256 calls) cdiaghg:chol : 2.79s CPU 2.83s WALL ( 927 calls) cdiaghg:inve : 2.23s CPU 2.35s WALL ( 927 calls) cdiaghg:para : 5.14s CPU 5.16s WALL ( 1854 calls) Called by h_psi: h_psi:vloc : 175.67s CPU 177.60s WALL ( 943 calls) h_psi:vnl : 45.89s CPU 45.96s WALL ( 943 calls) add_vuspsi : 23.39s CPU 23.41s WALL ( 943 calls) General routines calbec : 31.40s CPU 31.44s WALL ( 1199 calls) fft : 1.77s CPU 1.78s WALL ( 511 calls) ffts : 0.11s CPU 0.12s WALL ( 132 calls) fftw : 195.26s CPU 197.56s WALL ( 603888 calls) interpolate : 0.52s CPU 0.52s WALL ( 132 calls) Parallel routines fft_scatter : 126.33s CPU 128.11s WALL ( 604531 calls) PWSCF : 7m31.36s CPU 7m45.48s WALL This run was terminated on: 8:19:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=