Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 6: 0 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 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 53 52 14 1977 1936 280 Max 54 53 15 1980 1955 283 Sum 3869 3809 1049 142499 139951 20269 bravais-lattice index = 14 lattice parameter (alat) = 12.2454 a.u. unit-cell volume = 1447.1461 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 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)= 12.245424 celldm(2)= 1.000000 celldm(3)= 0.788117 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 0.788117 ) 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 1.268847 ) 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 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 4 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Na 9.00 22.98980 Na( 1.00) Ti 12.00 47.86700 Ti( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found (12 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 =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2537693), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5075387), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2537693), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.5075387), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2537693), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.5075387), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2537693), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.5075387), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2537693), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.5075387), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2537693), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.5075387), wk = 0.0250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0500000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1000000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1000000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0250000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0500000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0500000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0500000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1000000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1000000 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0500000 k( 14) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.1000000 k( 15) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.1000000 k( 16) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0125000 k( 17) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0250000 k( 18) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0250000 Dense grid: 142499 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 139951 G-vectors FFT dimensions: ( 72, 72, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.18 Mb ( 504, 154) NL pseudopotentials 1.28 Mb ( 252, 332) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 1980) G-vector shells 0.01 Mb ( 1017) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.74 Mb ( 504, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.56 Mb ( 332, 2, 154) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 127.74985, renormalised to 128.00000 Starting wfc are 136 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 7.3 secs per-process dynamical memory: 77.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 42.7 secs total energy = -966.21593454 Ry Harris-Foulkes estimate = -970.38172280 Ry estimated scf accuracy < 5.48398950 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-03, avg # of iterations = 4.6 total cpu time spent up to now is 72.3 secs total energy = -959.74008662 Ry Harris-Foulkes estimate = -974.41905381 Ry estimated scf accuracy < 57.06452282 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-03, avg # of iterations = 4.1 total cpu time spent up to now is 94.8 secs total energy = -968.84290956 Ry Harris-Foulkes estimate = -969.75076265 Ry estimated scf accuracy < 2.68693157 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-03, avg # of iterations = 3.2 total cpu time spent up to now is 111.0 secs total energy = -968.92449344 Ry Harris-Foulkes estimate = -969.07579224 Ry estimated scf accuracy < 0.69683436 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 5.0 total cpu time spent up to now is 136.0 secs total energy = -969.02411084 Ry Harris-Foulkes estimate = -969.07631771 Ry estimated scf accuracy < 0.28649252 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-04, avg # of iterations = 1.1 total cpu time spent up to now is 149.9 secs total energy = -968.98993197 Ry Harris-Foulkes estimate = -969.03039529 Ry estimated scf accuracy < 0.12861028 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-04, avg # of iterations = 3.6 total cpu time spent up to now is 171.0 secs total energy = -969.01647406 Ry Harris-Foulkes estimate = -969.02824724 Ry estimated scf accuracy < 0.05292851 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 184.0 secs total energy = -969.00253605 Ry Harris-Foulkes estimate = -969.01733182 Ry estimated scf accuracy < 0.02854408 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-05, avg # of iterations = 3.1 total cpu time spent up to now is 206.7 secs total energy = -969.01250157 Ry Harris-Foulkes estimate = -969.01336462 Ry estimated scf accuracy < 0.00213234 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 3.6 total cpu time spent up to now is 224.4 secs total energy = -969.01235820 Ry Harris-Foulkes estimate = -969.01265173 Ry estimated scf accuracy < 0.00045066 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-07, avg # of iterations = 3.9 total cpu time spent up to now is 247.0 secs total energy = -969.01267984 Ry Harris-Foulkes estimate = -969.01283782 Ry estimated scf accuracy < 0.00043956 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 3.0 total cpu time spent up to now is 263.1 secs total energy = -969.01264150 Ry Harris-Foulkes estimate = -969.01269628 Ry estimated scf accuracy < 0.00014446 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 283.3 secs total energy = -969.01270447 Ry Harris-Foulkes estimate = -969.01270441 Ry estimated scf accuracy < 0.00000274 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.7 total cpu time spent up to now is 300.2 secs total energy = -969.01270333 Ry Harris-Foulkes estimate = -969.01270466 Ry estimated scf accuracy < 0.00000281 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 3.1 total cpu time spent up to now is 320.7 secs total energy = -969.01270378 Ry Harris-Foulkes estimate = -969.01270377 Ry estimated scf accuracy < 0.00000005 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-11, avg # of iterations = 4.9 total cpu time spent up to now is 347.8 secs total energy = -969.01270382 Ry Harris-Foulkes estimate = -969.01270384 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-11, avg # of iterations = 4.7 total cpu time spent up to now is 370.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 17479 PWs) bands (ev): -50.8631 -50.8631 -50.8630 -50.8630 -43.8736 -43.8736 -43.8689 -43.8689 -43.8689 -43.8689 -43.8642 -43.8642 -27.6634 -27.6634 -27.6629 -27.6629 -27.0591 -27.0591 -27.0584 -27.0584 -26.9196 -26.9196 -26.9175 -26.9175 -15.9963 -15.9963 -15.9897 -15.9897 -15.9799 -15.9799 -15.9396 -15.9396 -15.8453 -15.8453 -15.8098 -15.8098 -15.8084 -15.8084 -15.7713 -15.7713 -15.7625 -15.7625 -15.7459 -15.7459 -15.7364 -15.7364 -15.7296 -15.7296 -13.3526 -13.3526 -12.9420 -12.9420 -11.8648 -11.8648 -11.7131 -11.7131 -11.7093 -11.7093 -11.6349 -11.6349 -11.5821 -11.5821 -11.5712 -11.5712 -10.7034 -10.7034 -10.6737 -10.6737 -1.4062 -1.4062 -0.6014 -0.6014 0.2370 0.2370 0.6954 0.6954 0.8455 0.8455 0.8483 0.8483 1.1762 1.1762 1.1764 1.1764 1.5236 1.5236 1.7810 1.7810 2.2011 2.2011 2.3737 2.3737 2.3757 2.3757 2.8268 2.8268 2.9962 2.9962 3.0672 3.0672 3.2221 3.2221 3.2427 3.2427 3.2693 3.2693 3.3826 3.3826 3.3948 3.3948 3.5350 3.5350 3.7802 3.7802 3.7991 3.7991 4.0240 4.0240 4.1894 4.1894 4.1915 4.1915 4.3864 4.3864 4.4079 4.4079 5.2652 5.2652 8.7657 8.7657 8.8615 8.8615 9.6314 9.6314 9.6407 9.6407 9.6557 9.6557 9.6645 9.6645 9.7398 9.7398 10.0397 10.0397 10.0832 10.0832 10.1268 10.1268 10.4478 10.4478 13.1778 13.1778 13.8465 13.8465 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2538 ( 17471 PWs) bands (ev): -50.8631 -50.8631 -50.8630 -50.8630 -43.8736 -43.8736 -43.8688 -43.8688 -43.8688 -43.8688 -43.8642 -43.8642 -27.6637 -27.6637 -27.6630 -27.6630 -27.0594 -27.0594 -27.0586 -27.0586 -26.9196 -26.9196 -26.9175 -26.9175 -15.9959 -15.9959 -15.9903 -15.9903 -15.9779 -15.9779 -15.9430 -15.9430 -15.8453 -15.8453 -15.8102 -15.8102 -15.8087 -15.8087 -15.7750 -15.7750 -15.7629 -15.7629 -15.7460 -15.7460 -15.7368 -15.7368 -15.7298 -15.7298 -13.2982 -13.2982 -12.9576 -12.9576 -11.9109 -11.9109 -11.7004 -11.7004 -11.6953 -11.6953 -11.6235 -11.6235 -11.5922 -11.5922 -11.5825 -11.5825 -10.6996 -10.6996 -10.6598 -10.6598 -1.3936 -1.3936 -0.6123 -0.6123 0.2034 0.2034 0.6630 0.6630 0.7393 0.7393 0.7421 0.7421 1.1389 1.1389 1.1391 1.1391 1.5711 1.5711 1.8131 1.8131 2.2973 2.2973 2.3595 2.3595 2.4291 2.4291 2.4319 2.4319 2.9548 2.9548 3.1665 3.1665 3.2429 3.2429 3.2695 3.2695 3.2831 3.2831 3.4697 3.4697 3.4697 3.4697 3.4855 3.4855 3.7677 3.7677 3.7871 3.7871 4.0163 4.0163 4.2121 4.2121 4.2135 4.2135 4.4465 4.4465 4.4666 4.4666 5.2735 5.2735 8.7456 8.7456 8.8701 8.8701 9.6355 9.6355 9.6509 9.6509 9.6598 9.6598 9.6736 9.6736 10.0346 10.0346 10.1489 10.1489 10.2050 10.2050 10.4506 10.4506 10.7395 10.7395 13.2494 13.2494 14.0215 14.0215 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5075 ( 17468 PWs) bands (ev): -50.8631 -50.8631 -50.8630 -50.8630 -43.8736 -43.8736 -43.8688 -43.8688 -43.8688 -43.8688 -43.8642 -43.8642 -27.6642 -27.6642 -27.6633 -27.6633 -27.0600 -27.0600 -27.0589 -27.0589 -26.9197 -26.9197 -26.9173 -26.9173 -15.9953 -15.9953 -15.9921 -15.9921 -15.9745 -15.9745 -15.9482 -15.9482 -15.8452 -15.8452 -15.8138 -15.8138 -15.8069 -15.8069 -15.7795 -15.7795 -15.7635 -15.7635 -15.7462 -15.7462 -15.7376 -15.7376 -15.7302 -15.7302 -13.2021 -13.2021 -12.9823 -12.9823 -11.9944 -11.9944 -11.6714 -11.6714 -11.6620 -11.6620 -11.6171 -11.6171 -11.6120 -11.6120 -11.6052 -11.6052 -10.6911 -10.6911 -10.6388 -10.6388 -1.3721 -1.3721 -0.6297 -0.6297 0.1521 0.1521 0.5923 0.5923 0.5952 0.5952 0.6162 0.6162 1.0781 1.0781 1.0785 1.0785 1.6559 1.6559 1.7490 1.7490 2.0598 2.0598 2.4668 2.4668 2.4950 2.4950 2.4987 2.4987 2.8875 2.8875 3.0687 3.0687 3.2569 3.2569 3.2845 3.2845 3.3056 3.3056 3.3465 3.3465 3.5876 3.5876 3.6056 3.6056 3.7468 3.7468 3.7665 3.7665 4.0040 4.0040 4.2591 4.2591 4.2602 4.2602 4.5464 4.5464 4.5638 4.5638 5.2868 5.2868 8.7175 8.7175 8.8797 8.8797 9.6383 9.6383 9.6626 9.6626 9.6696 9.6696 9.6925 9.6925 10.2491 10.2491 10.4600 10.4600 10.5894 10.5894 10.7933 10.7933 11.7784 11.7784 12.9089 12.9089 14.1143 14.1143 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 17483 PWs) bands (ev): -50.8631 -50.8631 -50.8630 -50.8630 -43.8729 -43.8729 -43.8696 -43.8696 -43.8682 -43.8682 -43.8649 -43.8649 -27.6634 -27.6634 -27.6630 -27.6630 -27.0590 -27.0590 -27.0585 -27.0585 -26.9193 -26.9193 -26.9179 -26.9179 -15.9918 -15.9918 -15.9856 -15.9856 -15.9730 -15.9730 -15.9422 -15.9422 -15.8389 -15.8389 -15.8108 -15.8108 -15.8053 -15.8053 -15.7746 -15.7746 -15.7645 -15.7645 -15.7533 -15.7533 -15.7409 -15.7409 -15.7359 -15.7359 -13.2710 -13.2710 -12.9638 -12.9638 -11.9151 -11.9151 -11.6916 -11.6916 -11.6837 -11.6837 -11.6631 -11.6631 -11.6209 -11.6209 -11.5958 -11.5958 -10.6957 -10.6957 -10.6748 -10.6748 -1.2875 -1.2875 -0.7208 -0.7208 0.3673 0.3673 0.6848 0.6848 0.8512 0.8512 1.0338 1.0338 1.0881 1.0881 1.2780 1.2780 1.6581 1.6581 1.8973 1.8973 2.2133 2.2133 2.2229 2.2229 2.4588 2.4588 2.7607 2.7607 2.9868 2.9868 3.0514 3.0514 3.1320 3.1320 3.2239 3.2239 3.3004 3.3004 3.3640 3.3640 3.4811 3.4811 3.4934 3.4934 3.7152 3.7152 3.7687 3.7687 3.9514 3.9514 4.0542 4.0542 4.1070 4.1070 4.1205 4.1205 4.5234 4.5234 5.1432 5.1432 8.7259 8.7259 8.7904 8.7904 9.4688 9.4688 9.4974 9.4974 9.6507 9.6507 9.6554 9.6554 9.8427 9.8427 10.0999 10.0999 10.3804 10.3804 10.3896 10.3896 10.7714 10.7714 12.8008 12.8008 13.6477 13.6477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2538 ( 17499 PWs) bands (ev): -50.8631 -50.8631 -50.8630 -50.8630 -43.8729 -43.8729 -43.8696 -43.8696 -43.8682 -43.8682 -43.8649 -43.8649 -27.6636 -27.6636 -27.6632 -27.6632 -27.0593 -27.0593 -27.0587 -27.0587 -26.9194 -26.9194 -26.9178 -26.9178 -15.9915 -15.9915 -15.9859 -15.9859 -15.9717 -15.9717 -15.9448 -15.9448 -15.8387 -15.8387 -15.8110 -15.8110 -15.8058 -15.8058 -15.7779 -15.7779 -15.7650 -15.7650 -15.7536 -15.7536 -15.7415 -15.7415 -15.7363 -15.7363 -13.2245 -13.2245 -12.9683 -12.9683 -11.9390 -11.9390 -11.7205 -11.7205 -11.6813 -11.6813 -11.6453 -11.6453 -11.6133 -11.6133 -11.6027 -11.6027 -10.6911 -10.6911 -10.6632 -10.6632 -1.2781 -1.2781 -0.7285 -0.7285 0.3364 0.3364 0.6424 0.6424 0.7511 0.7511 0.9489 0.9489 1.0303 1.0303 1.2415 1.2415 1.7114 1.7114 1.9216 1.9216 2.2699 2.2699 2.2828 2.2828 2.3644 2.3644 2.5386 2.5386 2.9325 2.9325 3.0662 3.0662 3.1387 3.1387 3.2017 3.2017 3.3072 3.3072 3.3722 3.3722 3.5344 3.5344 3.5986 3.5986 3.7272 3.7272 3.7650 3.7650 3.9415 3.9415 4.1143 4.1143 4.1426 4.1426 4.1922 4.1922 4.5615 4.5615 5.1482 5.1482 8.7134 8.7134 8.7992 8.7992 9.4917 9.4917 9.5154 9.5154 9.6547 9.6547 9.6634 9.6634 10.1772 10.1772 10.2815 10.2815 10.4338 10.4338 10.6691 10.6691 11.0058 11.0058 12.9736 12.9736 13.7668 13.7668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5075 ( 17506 PWs) bands (ev): -50.8631 -50.8631 -50.8630 -50.8630 -43.8729 -43.8729 -43.8696 -43.8696 -43.8682 -43.8682 -43.8649 -43.8649 -27.6641 -27.6641 -27.6635 -27.6635 -27.0598 -27.0598 -27.0591 -27.0591 -26.9194 -26.9194 -26.9177 -26.9177 -15.9910 -15.9910 -15.9869 -15.9869 -15.9695 -15.9695 -15.9487 -15.9487 -15.8385 -15.8385 -15.8129 -15.8129 -15.8054 -15.8054 -15.7821 -15.7821 -15.7657 -15.7657 -15.7540 -15.7540 -15.7423 -15.7423 -15.7370 -15.7370 -13.1430 -13.1430 -12.9757 -12.9757 -11.9926 -11.9926 -11.7455 -11.7455 -11.6584 -11.6584 -11.6322 -11.6322 -11.6217 -11.6217 -11.6102 -11.6102 -10.6819 -10.6819 -10.6455 -10.6455 -1.2619 -1.2619 -0.7401 -0.7401 0.2883 0.2883 0.5678 0.5678 0.6127 0.6127 0.8406 0.8406 0.9465 0.9465 1.1689 1.1689 1.7933 1.7933 1.8624 1.8624 2.1233 2.1233 2.3368 2.3368 2.3618 2.3618 2.6435 2.6435 2.8209 2.8209 2.9743 2.9743 3.1083 3.1083 3.1897 3.1897 3.3255 3.3255 3.3397 3.3397 3.6257 3.6257 3.7002 3.7002 3.7405 3.7405 3.7539 3.7539 3.9312 3.9312 4.1876 4.1876 4.2045 4.2045 4.3304 4.3304 4.6293 4.6293 5.1557 5.1557 8.6974 8.6974 8.8104 8.8104 9.5168 9.5168 9.5452 9.5452 9.6583 9.6583 9.6787 9.6787 10.4698 10.4698 10.6037 10.6037 10.8096 10.8096 10.9103 10.9103 11.9863 11.9863 13.1379 13.1379 13.6396 13.6396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 17522 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8712 -43.8712 -43.8712 -43.8712 -43.8665 -43.8665 -43.8665 -43.8665 -27.6632 -27.6632 -27.6632 -27.6632 -27.0588 -27.0588 -27.0588 -27.0588 -26.9187 -26.9187 -26.9187 -26.9187 -15.9856 -15.9856 -15.9856 -15.9856 -15.9542 -15.9542 -15.9542 -15.9542 -15.8221 -15.8221 -15.8221 -15.8221 -15.7914 -15.7914 -15.7914 -15.7914 -15.7634 -15.7634 -15.7634 -15.7634 -15.7428 -15.7428 -15.7428 -15.7428 -13.0895 -13.0895 -13.0895 -13.0895 -11.8581 -11.8581 -11.8581 -11.8581 -11.6441 -11.6441 -11.6441 -11.6441 -11.6280 -11.6280 -11.6280 -11.6280 -10.6822 -10.6822 -10.6822 -10.6822 -1.0082 -1.0082 -1.0082 -1.0082 0.6089 0.6089 0.6089 0.6089 0.9314 0.9314 0.9314 0.9314 1.2909 1.2909 1.2909 1.2909 1.9352 1.9352 1.9352 1.9352 2.2567 2.2567 2.2567 2.2567 2.5676 2.5676 2.5676 2.5676 2.8527 2.8527 2.8527 2.8527 3.0383 3.0383 3.0383 3.0383 3.3711 3.3711 3.3711 3.3711 3.5960 3.5960 3.5960 3.5960 3.7386 3.7386 3.7386 3.7386 3.8787 3.8787 3.8787 3.8787 3.9398 3.9398 3.9398 3.9398 4.8311 4.8311 4.8311 4.8311 8.7049 8.7049 8.7049 8.7049 9.3879 9.3879 9.3879 9.3879 9.6563 9.6563 9.6563 9.6563 10.0063 10.0063 10.0063 10.0063 10.6167 10.6167 10.6167 10.6167 11.7124 11.7124 11.7124 11.7124 13.8374 13.8374 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2538 ( 17472 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8712 -43.8712 -43.8712 -43.8712 -43.8665 -43.8665 -43.8665 -43.8665 -27.6634 -27.6634 -27.6634 -27.6634 -27.0591 -27.0591 -27.0591 -27.0591 -26.9187 -26.9187 -26.9187 -26.9187 -15.9853 -15.9853 -15.9853 -15.9853 -15.9547 -15.9547 -15.9547 -15.9547 -15.8219 -15.8219 -15.8219 -15.8219 -15.7927 -15.7927 -15.7927 -15.7927 -15.7643 -15.7643 -15.7643 -15.7643 -15.7435 -15.7435 -15.7435 -15.7435 -13.0658 -13.0658 -13.0658 -13.0658 -11.8789 -11.8789 -11.8789 -11.8789 -11.6425 -11.6425 -11.6425 -11.6425 -11.6270 -11.6270 -11.6270 -11.6270 -10.6749 -10.6749 -10.6749 -10.6749 -1.0074 -1.0074 -1.0074 -1.0074 0.5787 0.5787 0.5787 0.5787 0.8463 0.8463 0.8463 0.8463 1.2302 1.2302 1.2302 1.2302 1.9956 1.9956 1.9956 1.9956 2.2605 2.2605 2.2605 2.2605 2.5142 2.5142 2.5142 2.5142 2.7526 2.7526 2.7526 2.7526 2.9898 2.9898 2.9898 2.9898 3.3995 3.3995 3.3995 3.3995 3.6719 3.6719 3.6719 3.6719 3.7537 3.7537 3.7537 3.7537 3.9384 3.9384 3.9384 3.9384 3.9970 3.9970 3.9970 3.9970 4.8409 4.8409 4.8409 4.8409 8.7069 8.7069 8.7069 8.7069 9.4077 9.4077 9.4077 9.4077 9.6616 9.6616 9.6616 9.6616 10.2944 10.2944 10.2944 10.2944 10.7346 10.7346 10.7346 10.7346 11.9377 11.9377 11.9377 11.9377 14.0076 14.0076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5075 ( 17472 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8712 -43.8712 -43.8712 -43.8712 -43.8665 -43.8665 -43.8665 -43.8665 -27.6638 -27.6638 -27.6638 -27.6638 -27.0595 -27.0595 -27.0595 -27.0595 -26.9186 -26.9186 -26.9186 -26.9186 -15.9851 -15.9851 -15.9851 -15.9851 -15.9556 -15.9556 -15.9556 -15.9556 -15.8218 -15.8218 -15.8218 -15.8218 -15.7947 -15.7947 -15.7947 -15.7947 -15.7656 -15.7656 -15.7656 -15.7656 -15.7445 -15.7445 -15.7445 -15.7445 -13.0259 -13.0259 -13.0259 -13.0259 -11.9132 -11.9132 -11.9132 -11.9132 -11.6400 -11.6400 -11.6400 -11.6400 -11.6268 -11.6268 -11.6268 -11.6268 -10.6626 -10.6626 -10.6626 -10.6626 -1.0050 -1.0050 -1.0050 -1.0050 0.5279 0.5279 0.5279 0.5279 0.7286 0.7286 0.7286 0.7286 1.1274 1.1274 1.1274 1.1274 2.0740 2.0740 2.0740 2.0740 2.2214 2.2214 2.2214 2.2214 2.4341 2.4341 2.4341 2.4341 2.7093 2.7093 2.7093 2.7093 2.9227 2.9227 2.9227 2.9227 3.4365 3.4365 3.4365 3.4365 3.7494 3.7494 3.7494 3.7494 3.7742 3.7742 3.7742 3.7742 3.9486 3.9486 3.9486 3.9486 4.1546 4.1546 4.1546 4.1546 4.8595 4.8595 4.8595 4.8595 8.7111 8.7111 8.7111 8.7111 9.4365 9.4365 9.4365 9.4365 9.6695 9.6695 9.6695 9.6695 10.6341 10.6341 10.6341 10.6341 11.0619 11.0619 11.0619 11.0619 12.6708 12.6708 12.6708 12.6708 13.8896 13.8896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 17471 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8722 -43.8722 -43.8689 -43.8689 -43.8689 -43.8689 -43.8656 -43.8656 -27.6633 -27.6633 -27.6630 -27.6630 -27.0590 -27.0590 -27.0586 -27.0586 -26.9192 -26.9192 -26.9182 -26.9182 -15.9861 -15.9861 -15.9779 -15.9779 -15.9711 -15.9711 -15.9448 -15.9448 -15.8326 -15.8326 -15.8067 -15.8067 -15.8056 -15.8056 -15.7741 -15.7741 -15.7678 -15.7678 -15.7598 -15.7598 -15.7482 -15.7482 -15.7439 -15.7439 -13.1952 -13.1952 -12.9606 -12.9606 -11.9735 -11.9735 -11.7823 -11.7823 -11.6838 -11.6838 -11.6464 -11.6464 -11.6234 -11.6234 -11.5739 -11.5739 -10.6896 -10.6896 -10.6749 -10.6749 -1.1898 -1.1898 -0.7834 -0.7834 0.4707 0.4707 0.7731 0.7731 0.7821 0.7821 1.0330 1.0330 1.2396 1.2396 1.4153 1.4153 1.7324 1.7324 1.9995 1.9995 2.1300 2.1300 2.2640 2.2640 2.5149 2.5149 2.6890 2.6890 2.9928 2.9928 3.0427 3.0427 3.0576 3.0576 3.0975 3.0975 3.2639 3.2639 3.2677 3.2677 3.4215 3.4215 3.4242 3.4242 3.6623 3.6623 3.7775 3.7775 3.7849 3.7849 3.8265 3.8265 4.2698 4.2698 4.3051 4.3051 4.4025 4.4025 5.0273 5.0273 8.6601 8.6601 8.7006 8.7006 9.4119 9.4119 9.4254 9.4254 9.5640 9.5640 9.5874 9.5874 9.9212 9.9212 10.1174 10.1174 10.6595 10.6595 10.8758 10.8758 10.9050 10.9050 12.8327 12.8327 13.0734 13.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2538 ( 17484 PWs) bands (ev): -50.8631 -50.8631 -50.8630 -50.8630 -43.8722 -43.8722 -43.8689 -43.8689 -43.8689 -43.8689 -43.8656 -43.8656 -27.6636 -27.6636 -27.6633 -27.6633 -27.0593 -27.0593 -27.0588 -27.0588 -26.9192 -26.9192 -26.9181 -26.9181 -15.9859 -15.9859 -15.9785 -15.9785 -15.9698 -15.9698 -15.9467 -15.9467 -15.8324 -15.8324 -15.8071 -15.8071 -15.8056 -15.8056 -15.7773 -15.7773 -15.7680 -15.7680 -15.7601 -15.7601 -15.7491 -15.7491 -15.7445 -15.7445 -13.1552 -13.1552 -12.9590 -12.9590 -11.9810 -11.9810 -11.7989 -11.7989 -11.6800 -11.6800 -11.6425 -11.6425 -11.6258 -11.6258 -11.5857 -11.5857 -10.6847 -10.6847 -10.6651 -10.6651 -1.1824 -1.1824 -0.7879 -0.7879 0.4369 0.4369 0.6837 0.6837 0.7390 0.7390 0.9656 0.9656 1.1586 1.1586 1.3953 1.3953 1.7813 1.7813 1.9931 1.9931 2.1750 2.1750 2.3215 2.3215 2.3677 2.3677 2.5644 2.5644 2.9147 2.9147 2.9598 2.9598 3.0666 3.0666 3.0795 3.0795 3.2700 3.2700 3.3814 3.3814 3.4390 3.4390 3.4700 3.4700 3.7441 3.7441 3.7852 3.7852 3.8526 3.8526 3.8861 3.8861 4.2812 4.2812 4.3361 4.3361 4.4455 4.4455 5.0304 5.0304 8.6574 8.6574 8.7153 8.7153 9.4450 9.4450 9.4521 9.4521 9.5636 9.5636 9.5891 9.5891 10.2845 10.2845 10.3874 10.3874 10.7013 10.7013 10.9062 10.9062 11.2429 11.2429 13.0049 13.0049 13.2639 13.2639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5075 ( 17522 PWs) bands (ev): -50.8631 -50.8631 -50.8630 -50.8630 -43.8722 -43.8722 -43.8689 -43.8689 -43.8689 -43.8689 -43.8655 -43.8655 -27.6640 -27.6640 -27.6636 -27.6636 -27.0598 -27.0598 -27.0592 -27.0592 -26.9192 -26.9192 -26.9180 -26.9180 -15.9856 -15.9856 -15.9796 -15.9796 -15.9677 -15.9677 -15.9496 -15.9496 -15.8320 -15.8320 -15.8096 -15.8096 -15.8040 -15.8040 -15.7814 -15.7814 -15.7688 -15.7688 -15.7607 -15.7607 -15.7504 -15.7504 -15.7454 -15.7454 -13.0859 -13.0859 -12.9566 -12.9566 -12.0067 -12.0067 -11.8177 -11.8177 -11.6648 -11.6648 -11.6394 -11.6394 -11.6295 -11.6295 -11.6109 -11.6109 -10.6754 -10.6754 -10.6500 -10.6500 -1.1694 -1.1694 -0.7944 -0.7944 0.3810 0.3810 0.5423 0.5423 0.6838 0.6838 0.8670 0.8670 1.0504 1.0504 1.3566 1.3566 1.8500 1.8500 1.8902 1.8902 2.1644 2.1644 2.2013 2.2013 2.4041 2.4041 2.6669 2.6669 2.8007 2.8007 2.8331 2.8331 2.9831 2.9831 3.0542 3.0542 3.2695 3.2695 3.4729 3.4729 3.5062 3.5062 3.5523 3.5523 3.8026 3.8026 3.8301 3.8301 3.8676 3.8676 4.0156 4.0156 4.3054 4.3054 4.4023 4.4023 4.5228 4.5228 5.0352 5.0352 8.6569 8.6569 8.7350 8.7350 9.4979 9.4979 9.5047 9.5047 9.5548 9.5548 9.5843 9.5843 10.7733 10.7733 10.8655 10.8655 10.9028 10.9028 10.9376 10.9376 12.1881 12.1881 13.3619 13.3619 13.6681 13.6681 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 17480 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8706 -43.8706 -43.8706 -43.8706 -43.8672 -43.8672 -43.8672 -43.8672 -27.6632 -27.6632 -27.6632 -27.6632 -27.0588 -27.0588 -27.0588 -27.0588 -26.9187 -26.9187 -26.9187 -26.9187 -15.9780 -15.9780 -15.9773 -15.9773 -15.9561 -15.9561 -15.9554 -15.9554 -15.8165 -15.8165 -15.8163 -15.8163 -15.7903 -15.7903 -15.7899 -15.7899 -15.7677 -15.7677 -15.7668 -15.7668 -15.7533 -15.7533 -15.7527 -15.7527 -13.0381 -13.0381 -13.0376 -13.0376 -11.9518 -11.9518 -11.9510 -11.9510 -11.6601 -11.6601 -11.6583 -11.6583 -11.5893 -11.5893 -11.5865 -11.5865 -10.6798 -10.6798 -10.6792 -10.6792 -0.9764 -0.9764 -0.9736 -0.9736 0.6774 0.6774 0.6815 0.6815 0.9181 0.9181 0.9209 0.9209 1.4924 1.4924 1.4948 1.4948 1.9199 1.9199 1.9239 1.9239 2.3326 2.3326 2.3332 2.3332 2.5751 2.5751 2.5786 2.5786 2.7814 2.7814 2.7830 2.7830 3.0279 3.0279 3.0306 3.0306 3.1703 3.1703 3.1722 3.1722 3.4211 3.4211 3.4224 3.4224 3.5704 3.5704 3.5755 3.5755 3.7853 3.7853 3.7903 3.7903 4.2930 4.2930 4.3003 4.3003 4.7300 4.7300 4.7315 4.7315 8.6046 8.6046 8.6052 8.6052 9.3355 9.3355 9.3363 9.3363 9.5640 9.5640 9.5719 9.5719 10.0503 10.0503 10.0510 10.0510 10.9690 10.9690 10.9734 10.9734 11.8750 11.8750 11.8766 11.8766 13.2827 13.2850 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2538 ( 17496 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8706 -43.8706 -43.8706 -43.8706 -43.8672 -43.8672 -43.8672 -43.8672 -27.6635 -27.6635 -27.6634 -27.6634 -27.0591 -27.0591 -27.0591 -27.0591 -26.9187 -26.9187 -26.9187 -26.9187 -15.9781 -15.9781 -15.9769 -15.9769 -15.9568 -15.9568 -15.9556 -15.9556 -15.8162 -15.8162 -15.8161 -15.8161 -15.7911 -15.7911 -15.7903 -15.7903 -15.7691 -15.7691 -15.7683 -15.7683 -15.7540 -15.7540 -15.7539 -15.7539 -13.0169 -13.0169 -13.0163 -13.0163 -11.9551 -11.9551 -11.9545 -11.9545 -11.6589 -11.6589 -11.6577 -11.6577 -11.6020 -11.6020 -11.5998 -11.5998 -10.6732 -10.6732 -10.6726 -10.6726 -0.9745 -0.9745 -0.9719 -0.9719 0.6217 0.6217 0.6248 0.6248 0.8617 0.8617 0.8631 0.8631 1.4463 1.4463 1.4486 1.4486 1.9466 1.9466 1.9509 1.9509 2.3358 2.3358 2.3382 2.3382 2.4873 2.4873 2.4904 2.4904 2.7056 2.7056 2.7064 2.7064 2.9302 2.9302 2.9324 2.9324 3.2745 3.2745 3.2775 3.2775 3.4734 3.4734 3.4749 3.4749 3.6546 3.6546 3.6648 3.6648 3.8384 3.8384 3.8423 3.8423 4.3095 4.3095 4.3179 4.3179 4.7380 4.7380 4.7399 4.7399 8.6181 8.6181 8.6188 8.6188 9.3663 9.3663 9.3666 9.3666 9.5617 9.5617 9.5679 9.5679 10.3868 10.3868 10.3870 10.3870 11.0130 11.0130 11.0171 11.0171 12.1051 12.1051 12.1062 12.1062 13.4615 13.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5075 ( 17460 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8706 -43.8706 -43.8706 -43.8706 -43.8672 -43.8672 -43.8672 -43.8672 -27.6639 -27.6639 -27.6638 -27.6638 -27.0595 -27.0595 -27.0595 -27.0595 -26.9187 -26.9187 -26.9187 -26.9187 -15.9783 -15.9783 -15.9764 -15.9764 -15.9577 -15.9577 -15.9558 -15.9558 -15.8158 -15.8158 -15.8156 -15.8156 -15.7923 -15.7923 -15.7909 -15.7909 -15.7712 -15.7712 -15.7702 -15.7702 -15.7558 -15.7558 -15.7551 -15.7551 -12.9813 -12.9813 -12.9806 -12.9806 -11.9628 -11.9628 -11.9623 -11.9623 -11.6543 -11.6543 -11.6539 -11.6539 -11.6243 -11.6243 -11.6236 -11.6236 -10.6622 -10.6622 -10.6616 -10.6616 -0.9706 -0.9706 -0.9683 -0.9683 0.5200 0.5200 0.5218 0.5218 0.7950 0.7950 0.7950 0.7950 1.3671 1.3671 1.3693 1.3693 1.9784 1.9784 1.9826 1.9826 2.2499 2.2499 2.2545 2.2545 2.4272 2.4272 2.4313 2.4313 2.6788 2.6788 2.6813 2.6813 2.8136 2.8136 2.8169 2.8169 3.3810 3.3810 3.3858 3.3858 3.5411 3.5411 3.5421 3.5421 3.7772 3.7772 3.7893 3.7893 3.8914 3.8914 3.8947 3.8947 4.3405 4.3405 4.3505 4.3505 4.7554 4.7554 4.7579 4.7579 8.6396 8.6396 8.6401 8.6401 9.4219 9.4219 9.4221 9.4221 9.5517 9.5517 9.5572 9.5572 10.9176 10.9176 10.9179 10.9179 11.1228 11.1228 11.1254 11.1254 12.8272 12.8272 12.8277 12.8277 13.9811 13.9815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 17424 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -27.6632 -27.6632 -27.6632 -27.6632 -27.0589 -27.0589 -27.0589 -27.0589 -26.9188 -26.9188 -26.9188 -26.9188 -15.9642 -15.9642 -15.9642 -15.9642 -15.9627 -15.9627 -15.9627 -15.9627 -15.8004 -15.8004 -15.8004 -15.8004 -15.7992 -15.7992 -15.7992 -15.7992 -15.7679 -15.7679 -15.7679 -15.7679 -15.7665 -15.7665 -15.7665 -15.7665 -12.9786 -12.9786 -12.9786 -12.9786 -12.0448 -12.0448 -12.0448 -12.0448 -11.6569 -11.6569 -11.6569 -11.6569 -11.5724 -11.5724 -11.5724 -11.5724 -10.6770 -10.6770 -10.6770 -10.6770 -0.9460 -0.9460 -0.9460 -0.9460 0.7358 0.7358 0.7358 0.7358 0.9646 0.9646 0.9646 0.9646 1.7262 1.7262 1.7262 1.7262 1.9073 1.9073 1.9073 1.9073 2.4450 2.4450 2.4450 2.4450 2.6751 2.6751 2.6751 2.6751 2.6887 2.6887 2.6887 2.6887 2.8399 2.8399 2.8399 2.8399 3.0109 3.0109 3.0109 3.0109 3.1500 3.1500 3.1500 3.1500 3.5080 3.5080 3.5080 3.5080 3.8238 3.8238 3.8238 3.8238 4.5404 4.5404 4.5404 4.5404 4.5959 4.5959 4.5959 4.5959 8.5058 8.5058 8.5058 8.5058 9.2649 9.2649 9.2649 9.2649 9.5441 9.5441 9.5441 9.5441 10.0807 10.0807 10.0807 10.0807 11.2978 11.2978 11.2978 11.2978 12.4150 12.4150 12.4150 12.4150 12.4717 12.4717 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2538 ( 17484 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -27.6635 -27.6635 -27.6635 -27.6635 -27.0591 -27.0591 -27.0591 -27.0591 -26.9188 -26.9188 -26.9188 -26.9188 -15.9647 -15.9647 -15.9647 -15.9647 -15.9624 -15.9624 -15.9624 -15.9624 -15.8001 -15.8001 -15.8001 -15.8001 -15.7983 -15.7983 -15.7983 -15.7983 -15.7702 -15.7702 -15.7702 -15.7702 -15.7680 -15.7680 -15.7680 -15.7680 -12.9606 -12.9606 -12.9606 -12.9606 -12.0357 -12.0357 -12.0357 -12.0357 -11.6576 -11.6576 -11.6576 -11.6576 -11.5928 -11.5928 -11.5928 -11.5928 -10.6710 -10.6710 -10.6710 -10.6710 -0.9435 -0.9435 -0.9435 -0.9435 0.6478 0.6478 0.6478 0.6478 0.9442 0.9442 0.9442 0.9442 1.7193 1.7193 1.7193 1.7193 1.9014 1.9014 1.9014 1.9014 2.3645 2.3645 2.3645 2.3645 2.5259 2.5259 2.5259 2.5259 2.6568 2.6568 2.6568 2.6568 2.7468 2.7468 2.7468 2.7468 3.1107 3.1107 3.1107 3.1107 3.3954 3.3954 3.3954 3.3954 3.5023 3.5023 3.5023 3.5023 3.8780 3.8780 3.8780 3.8780 4.5688 4.5688 4.5688 4.5688 4.5789 4.5789 4.5789 4.5789 8.5310 8.5310 8.5310 8.5310 9.3030 9.3030 9.3030 9.3030 9.5300 9.5300 9.5300 9.5300 10.4340 10.4340 10.4340 10.4340 11.3026 11.3026 11.3026 11.3026 12.6550 12.6550 12.6581 12.6581 12.6589 12.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5075 ( 17492 PWs) bands (ev): -50.8631 -50.8631 -50.8631 -50.8631 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -43.8689 -27.6639 -27.6639 -27.6639 -27.6639 -27.0596 -27.0596 -27.0596 -27.0596 -26.9187 -26.9187 -26.9187 -26.9187 -15.9653 -15.9653 -15.9653 -15.9653 -15.9621 -15.9621 -15.9621 -15.9621 -15.7993 -15.7993 -15.7993 -15.7993 -15.7971 -15.7971 -15.7971 -15.7971 -15.7735 -15.7735 -15.7735 -15.7735 -15.7707 -15.7707 -15.7707 -15.7707 -12.9304 -12.9304 -12.9304 -12.9304 -12.0211 -12.0211 -12.0211 -12.0211 -11.6587 -11.6587 -11.6587 -11.6587 -11.6268 -11.6268 -11.6268 -11.6268 -10.6613 -10.6613 -10.6613 -10.6613 -0.9389 -0.9389 -0.9389 -0.9389 0.5116 0.5116 0.5116 0.5116 0.9144 0.9144 0.9144 0.9144 1.7077 1.7077 1.7077 1.7077 1.8970 1.8970 1.8970 1.8970 2.1677 2.1677 2.1677 2.1677 2.5186 2.5186 2.5186 2.5186 2.5390 2.5390 2.5390 2.5390 2.6279 2.6279 2.6279 2.6279 3.3653 3.3653 3.3653 3.3653 3.5002 3.5002 3.5002 3.5002 3.5941 3.5941 3.5941 3.5941 3.9284 3.9284 3.9284 3.9284 4.5458 4.5458 4.5458 4.5458 4.6173 4.6173 4.6173 4.6173 8.5699 8.5699 8.5699 8.5699 9.3818 9.3818 9.3818 9.3818 9.4971 9.4971 9.4971 9.4971 11.0493 11.0493 11.0493 11.0493 11.3101 11.3101 11.3101 11.3101 13.2799 13.2799 13.2799 13.2799 13.3317 13.3317 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0125 ev ! total energy = -969.01270383 Ry Harris-Foulkes estimate = -969.01270383 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -516.23812347 Ry hartree contribution = 316.20796478 Ry xc contribution = -176.26630494 Ry ewald contribution = -592.71624019 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file Na2TiSiO5.save init_run : 5.10s CPU 5.29s WALL ( 1 calls) electrons : 360.20s CPU 363.12s WALL ( 1 calls) Called by init_run: wfcinit : 4.75s CPU 4.88s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 320.74s CPU 323.20s WALL ( 17 calls) sum_band : 37.90s CPU 38.29s WALL ( 17 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.12s CPU 0.10s WALL ( 18 calls) newd : 1.20s CPU 1.23s WALL ( 18 calls) mix_rho : 0.12s CPU 0.13s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.48s WALL ( 630 calls) cegterg : 315.34s CPU 317.62s WALL ( 306 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.47s WALL ( 306 calls) addusdens : 0.60s CPU 0.62s WALL ( 17 calls) Called by *egterg: h_psi : 190.19s CPU 192.29s WALL ( 1405 calls) s_psi : 11.33s CPU 11.36s WALL ( 1405 calls) g_psi : 0.28s CPU 0.26s WALL ( 1081 calls) cdiaghg : 80.11s CPU 80.36s WALL ( 1387 calls) cegterg:over : 14.95s CPU 14.97s WALL ( 1081 calls) cegterg:upda : 10.12s CPU 10.03s WALL ( 1081 calls) cegterg:last : 4.53s CPU 4.52s WALL ( 324 calls) cdiaghg:chol : 3.08s CPU 3.08s WALL ( 1387 calls) cdiaghg:inve : 2.43s CPU 2.44s WALL ( 1387 calls) cdiaghg:para : 5.59s CPU 5.64s WALL ( 2774 calls) Called by h_psi: h_psi:vloc : 164.47s CPU 166.58s WALL ( 1405 calls) h_psi:vnl : 25.32s CPU 25.35s WALL ( 1405 calls) add_vuspsi : 11.83s CPU 11.91s WALL ( 1405 calls) General routines calbec : 18.30s CPU 18.27s WALL ( 1711 calls) fft : 0.40s CPU 0.43s WALL ( 542 calls) ffts : 0.14s CPU 0.15s WALL ( 140 calls) fftw : 189.52s CPU 192.00s WALL ( 614768 calls) interpolate : 0.30s CPU 0.31s WALL ( 140 calls) Parallel routines fft_scatter : 138.82s CPU 140.01s WALL ( 615450 calls) PWSCF : 6m19.36s CPU 6m28.53s WALL This run was terminated on: 7:12:29 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=