Program PWSCF v.5.4.0 starts on 21Mar2017 at 14:47:44 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 31 17 5 2889 1241 185 Max 32 18 6 2902 1280 196 Sum 2245 1285 367 208243 90669 13669 bravais-lattice index = 14 lattice parameter (alat) = 9.9853 a.u. unit-cell volume = 2085.3724 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 9.985312 celldm(2)= 1.000000 celldm(3)= 2.418622 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.418622 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.413459 ) 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ba 10.00 137.32700 Ba( 1.00) Ca 10.00 40.07800 Ca( 1.00) C 4.00 12.01070 C( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2093111 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2093111 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2093111 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2093111 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2093111 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.2093111 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1378195), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1378195), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1378195), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1378195), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1378195), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1378195), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1378195), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 208243 G-vectors FFT dimensions: ( 60, 60, 144) Smooth grid: 90669 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.51 Mb ( 332, 100) NL pseudopotentials 0.63 Mb ( 166, 250) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2893) G-vector shells 0.01 Mb ( 1462) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.03 Mb ( 332, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.76 Mb ( 250, 2, 100) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 83.95612, renormalised to 84.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 20.7 secs total energy = -494.53715472 Ry Harris-Foulkes estimate = -496.14792222 Ry estimated scf accuracy < 2.16875819 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 6.4 total cpu time spent up to now is 34.9 secs total energy = -495.03244451 Ry Harris-Foulkes estimate = -496.47266243 Ry estimated scf accuracy < 3.11803454 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-03, avg # of iterations = 4.6 total cpu time spent up to now is 44.5 secs total energy = -495.61040282 Ry Harris-Foulkes estimate = -495.63104540 Ry estimated scf accuracy < 0.04288886 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged ethr = 5.11E-05, avg # of iterations = 8.1 total cpu time spent up to now is 58.9 secs total energy = -495.69498336 Ry Harris-Foulkes estimate = -495.71016797 Ry estimated scf accuracy < 0.05359245 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.11E-05, avg # of iterations = 4.1 total cpu time spent up to now is 67.3 secs total energy = -495.69241869 Ry Harris-Foulkes estimate = -495.69788221 Ry estimated scf accuracy < 0.01340431 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.60E-05, avg # of iterations = 11.1 total cpu time spent up to now is 82.1 secs total energy = -495.69540509 Ry Harris-Foulkes estimate = -495.69544233 Ry estimated scf accuracy < 0.00012435 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-07, avg # of iterations = 5.1 total cpu time spent up to now is 95.3 secs total energy = -495.69555428 Ry Harris-Foulkes estimate = -495.69558937 Ry estimated scf accuracy < 0.00008518 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 4.1 total cpu time spent up to now is 103.5 secs total energy = -495.69555452 Ry Harris-Foulkes estimate = -495.69556324 Ry estimated scf accuracy < 0.00002224 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 4.4 total cpu time spent up to now is 115.2 secs total energy = -495.69556641 Ry Harris-Foulkes estimate = -495.69557136 Ry estimated scf accuracy < 0.00001485 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-08, avg # of iterations = 1.0 total cpu time spent up to now is 122.1 secs total energy = -495.69556494 Ry Harris-Foulkes estimate = -495.69556705 Ry estimated scf accuracy < 0.00000468 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-09, avg # of iterations = 3.9 total cpu time spent up to now is 133.3 secs total energy = -495.69556695 Ry Harris-Foulkes estimate = -495.69556712 Ry estimated scf accuracy < 0.00000043 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 3.0 total cpu time spent up to now is 141.5 secs total energy = -495.69556700 Ry Harris-Foulkes estimate = -495.69556701 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 4.3 total cpu time spent up to now is 153.4 secs total energy = -495.69556703 Ry Harris-Foulkes estimate = -495.69556704 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-11, avg # of iterations = 1.0 total cpu time spent up to now is 159.7 secs total energy = -495.69556702 Ry Harris-Foulkes estimate = -495.69556703 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 3.1 total cpu time spent up to now is 169.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11285 PWs) bands (ev): -37.3546 -37.3546 -37.3546 -37.3546 -23.6875 -23.6875 -23.6869 -23.6869 -20.9397 -20.9397 -20.9383 -20.9383 -18.6770 -18.6770 -18.6769 -18.6769 -18.3793 -18.3793 -18.3793 -18.3793 -18.2515 -18.2515 -18.2514 -18.2514 -17.4204 -17.4204 -17.4203 -17.4203 -17.3886 -17.3886 -17.3885 -17.3885 -10.3525 -10.3525 -10.3509 -10.3509 -8.4753 -8.4753 -8.4741 -8.4741 -8.3715 -8.3715 -8.3595 -8.3595 -6.3286 -6.3286 -6.3139 -6.3139 -4.6596 -4.6596 -4.6533 -4.6533 -4.5657 -4.5657 -4.5638 -4.5638 -4.5137 -4.5137 -4.5108 -4.5108 -0.4731 -0.4731 -0.4716 -0.4716 -0.4192 -0.4192 -0.4182 -0.4182 -0.3532 -0.3532 -0.3501 -0.3501 -0.3116 -0.3116 -0.3114 -0.3114 1.3245 1.3245 1.3245 1.3245 3.7926 3.7926 4.4778 4.4778 5.7826 5.7826 6.4283 6.4283 6.8183 6.8183 7.1394 7.1394 7.1444 7.1444 7.1844 7.1844 7.4245 7.4245 7.4292 7.4292 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 0.0000 0.0000 0.0000 0.0000 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 0.1378 ( 11321 PWs) bands (ev): -37.3546 -37.3546 -37.3546 -37.3546 -23.6873 -23.6873 -23.6870 -23.6870 -20.9394 -20.9394 -20.9387 -20.9387 -18.6770 -18.6770 -18.6770 -18.6770 -18.3793 -18.3793 -18.3793 -18.3793 -18.2515 -18.2515 -18.2515 -18.2515 -17.4204 -17.4204 -17.4203 -17.4203 -17.3886 -17.3886 -17.3885 -17.3885 -10.3521 -10.3521 -10.3513 -10.3513 -8.4750 -8.4750 -8.4744 -8.4744 -8.3685 -8.3685 -8.3625 -8.3625 -6.3249 -6.3249 -6.3175 -6.3175 -4.6581 -4.6581 -4.6549 -4.6549 -4.5652 -4.5652 -4.5643 -4.5643 -4.5130 -4.5130 -4.5116 -4.5116 -0.4727 -0.4727 -0.4720 -0.4720 -0.4190 -0.4190 -0.4185 -0.4185 -0.3524 -0.3524 -0.3509 -0.3509 -0.3116 -0.3116 -0.3115 -0.3115 1.3245 1.3245 1.3245 1.3245 3.9166 3.9166 4.2379 4.2379 6.0406 6.0406 6.3325 6.3325 6.9307 6.9307 7.1299 7.1299 7.1923 7.1924 7.1964 7.1965 7.3285 7.3285 7.3292 7.3292 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 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 11343 PWs) bands (ev): -37.3546 -37.3546 -37.3546 -37.3546 -23.6779 -23.6779 -23.6773 -23.6773 -20.9544 -20.9533 -20.9531 -20.9521 -18.7124 -18.7119 -18.6449 -18.6447 -18.3917 -18.3909 -18.3862 -18.3859 -18.3008 -18.3006 -18.2100 -18.2099 -17.4351 -17.4347 -17.4068 -17.4066 -17.3883 -17.3880 -17.3862 -17.3852 -10.3503 -10.3501 -10.3197 -10.3170 -8.4498 -8.4479 -8.4450 -8.4437 -8.3652 -8.3581 -8.3424 -8.3294 -6.2438 -6.2335 -6.2014 -6.1872 -4.6763 -4.6728 -4.6702 -4.6690 -4.6002 -4.5962 -4.5729 -4.5701 -4.5382 -4.5356 -4.5341 -4.5315 -0.6029 -0.5961 -0.5661 -0.5558 -0.4905 -0.4875 -0.4850 -0.4815 -0.3700 -0.3656 -0.3644 -0.3588 -0.2798 -0.2776 -0.2772 -0.2749 1.1880 1.1888 1.1894 1.1901 4.0076 4.0176 4.6457 4.6611 5.8817 5.8817 6.5211 6.5352 6.9595 6.9681 7.0255 7.0400 7.0720 7.1004 7.1744 7.1756 7.3137 7.3144 7.5255 7.5302 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 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.1378 ( 11318 PWs) bands (ev): -37.3546 -37.3546 -37.3546 -37.3546 -23.6777 -23.6777 -23.6775 -23.6775 -20.9541 -20.9536 -20.9529 -20.9523 -18.7122 -18.7120 -18.6448 -18.6447 -18.3915 -18.3911 -18.3861 -18.3860 -18.3007 -18.3006 -18.2100 -18.2099 -17.4350 -17.4348 -17.4067 -17.4067 -17.3883 -17.3881 -17.3860 -17.3855 -10.3502 -10.3501 -10.3190 -10.3177 -8.4493 -8.4484 -8.4447 -8.4440 -8.3634 -8.3599 -8.3392 -8.3327 -6.2412 -6.2360 -6.1978 -6.1907 -4.6748 -4.6718 -4.6717 -4.6699 -4.5993 -4.5973 -4.5721 -4.5707 -4.5375 -4.5362 -4.5334 -4.5321 -0.6012 -0.5978 -0.5636 -0.5584 -0.4898 -0.4882 -0.4842 -0.4824 -0.3686 -0.3658 -0.3638 -0.3604 -0.2792 -0.2779 -0.2770 -0.2756 1.1882 1.1886 1.1896 1.1899 4.1241 4.1344 4.4243 4.4365 6.1251 6.1319 6.4225 6.4360 6.9795 6.9882 7.0242 7.0411 7.1291 7.1411 7.2283 7.2302 7.2459 7.2474 7.3804 7.3812 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.0000 ( 11355 PWs) bands (ev): -37.3545 -37.3545 -37.3545 -37.3545 -23.6583 -23.6583 -23.6580 -23.6580 -20.9830 -20.9824 -20.9817 -20.9812 -18.7226 -18.7214 -18.6548 -18.6542 -18.4126 -18.4106 -18.3992 -18.3985 -18.2999 -18.2996 -18.2174 -18.2169 -17.4342 -17.4332 -17.4111 -17.4108 -17.3864 -17.3855 -17.3801 -17.3778 -10.3164 -10.3154 -10.2838 -10.2814 -8.3992 -8.3959 -8.3795 -8.3776 -8.3203 -8.3174 -8.3063 -8.2985 -6.0241 -6.0190 -5.9871 -5.9782 -4.8291 -4.8270 -4.8230 -4.8185 -4.5660 -4.5642 -4.5631 -4.5618 -4.5211 -4.5164 -4.5158 -4.5116 -0.8521 -0.8390 -0.8130 -0.7970 -0.5503 -0.5476 -0.5473 -0.5452 -0.4297 -0.4271 -0.4232 -0.4197 -0.2203 -0.2190 -0.2184 -0.2170 0.9309 0.9323 0.9327 0.9341 4.5480 4.5653 5.0988 5.1257 5.8598 5.8686 6.3274 6.3503 6.4321 6.4391 7.0538 7.0550 7.2201 7.2224 7.2489 7.2556 7.2836 7.2848 7.4845 7.4857 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 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1378 ( 11366 PWs) bands (ev): -37.3545 -37.3545 -37.3545 -37.3545 -23.6582 -23.6582 -23.6581 -23.6581 -20.9828 -20.9826 -20.9816 -20.9814 -18.7223 -18.7217 -18.6546 -18.6543 -18.4121 -18.4111 -18.3991 -18.3987 -18.2998 -18.2997 -18.2173 -18.2171 -17.4340 -17.4334 -17.4110 -17.4108 -17.3862 -17.3857 -17.3796 -17.3784 -10.3162 -10.3157 -10.2832 -10.2820 -8.3984 -8.3967 -8.3790 -8.3780 -8.3196 -8.3181 -8.3043 -8.3004 -6.0228 -6.0203 -5.9848 -5.9804 -4.8286 -4.8276 -4.8219 -4.8196 -4.5655 -4.5646 -4.5628 -4.5621 -4.5199 -4.5176 -4.5148 -4.5127 -0.8488 -0.8423 -0.8091 -0.8010 -0.5496 -0.5483 -0.5468 -0.5457 -0.4281 -0.4252 -0.4248 -0.4215 -0.2199 -0.2189 -0.2185 -0.2175 0.9313 0.9323 0.9327 0.9336 4.6478 4.6657 4.9047 4.9258 6.0318 6.0393 6.2268 6.2407 6.5889 6.5982 6.8798 6.8830 7.2239 7.2293 7.2487 7.2494 7.2683 7.2686 7.3869 7.3870 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 11340 PWs) bands (ev): -37.3545 -37.3545 -37.3545 -37.3545 -23.6483 -23.6483 -23.6482 -23.6482 -20.9969 -20.9969 -20.9966 -20.9966 -18.6974 -18.6974 -18.6961 -18.6961 -18.4107 -18.4107 -18.4093 -18.4093 -18.2602 -18.2602 -18.2598 -18.2598 -17.4227 -17.4227 -17.4219 -17.4219 -17.3818 -17.3818 -17.3798 -17.3798 -10.2824 -10.2824 -10.2810 -10.2810 -8.3575 -8.3575 -8.3538 -8.3538 -8.2920 -8.2920 -8.2903 -8.2903 -5.8908 -5.8908 -5.8866 -5.8866 -4.9230 -4.9230 -4.9206 -4.9206 -4.5686 -4.5686 -4.5680 -4.5680 -4.4733 -4.4733 -4.4690 -4.4690 -0.9581 -0.9581 -0.9431 -0.9431 -0.5709 -0.5709 -0.5685 -0.5685 -0.4604 -0.4604 -0.4543 -0.4543 -0.1960 -0.1960 -0.1945 -0.1945 0.8091 0.8091 0.8113 0.8113 5.1204 5.1204 5.3650 5.3650 5.7002 5.7002 5.7560 5.7560 6.3119 6.3119 7.0834 7.0834 7.2828 7.2828 7.3236 7.3236 7.3396 7.3396 7.4365 7.4365 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1378 ( 11382 PWs) bands (ev): -37.3545 -37.3545 -37.3545 -37.3545 -23.6483 -23.6483 -23.6482 -23.6482 -20.9968 -20.9968 -20.9967 -20.9967 -18.6971 -18.6971 -18.6964 -18.6964 -18.4104 -18.4104 -18.4096 -18.4096 -18.2602 -18.2602 -18.2600 -18.2600 -17.4225 -17.4225 -17.4221 -17.4221 -17.3813 -17.3813 -17.3803 -17.3803 -10.2821 -10.2821 -10.2813 -10.2813 -8.3566 -8.3566 -8.3547 -8.3547 -8.2916 -8.2916 -8.2908 -8.2908 -5.8898 -5.8898 -5.8877 -5.8877 -4.9224 -4.9224 -4.9212 -4.9212 -4.5684 -4.5684 -4.5681 -4.5681 -4.4722 -4.4722 -4.4701 -4.4701 -0.9544 -0.9544 -0.9469 -0.9469 -0.5703 -0.5703 -0.5691 -0.5691 -0.4589 -0.4589 -0.4558 -0.4558 -0.1956 -0.1956 -0.1949 -0.1949 0.8096 0.8096 0.8107 0.8107 5.1891 5.1891 5.3231 5.3231 5.6683 5.6683 5.6848 5.6848 6.5175 6.5175 6.8747 6.8747 7.2973 7.2973 7.3235 7.3235 7.3432 7.3432 7.3922 7.3922 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 0.0026 0.0026 0.0008 0.0008 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 = 0.1667 0.2887-0.0000 ( 11335 PWs) bands (ev): -37.3546 -37.3546 -37.3545 -37.3545 -23.6633 -23.6632 -23.6629 -23.6629 -20.9758 -20.9752 -20.9744 -20.9737 -18.7259 -18.7255 -18.6423 -18.6423 -18.4114 -18.4102 -18.3927 -18.3926 -18.3132 -18.3125 -18.2046 -18.2045 -17.4432 -17.4428 -17.3957 -17.3957 -17.3924 -17.3912 -17.3815 -17.3799 -10.3287 -10.3277 -10.2890 -10.2866 -8.4191 -8.4176 -8.3884 -8.3884 -8.3366 -8.3356 -8.3075 -8.3001 -6.0849 -6.0798 -6.0368 -6.0271 -4.7974 -4.7956 -4.7909 -4.7864 -4.5692 -4.5663 -4.5481 -4.5461 -4.5380 -4.5379 -4.5153 -4.5151 -0.7707 -0.7621 -0.7228 -0.7117 -0.5788 -0.5766 -0.5749 -0.5718 -0.3663 -0.3650 -0.3578 -0.3566 -0.2795 -0.2786 -0.2399 -0.2399 0.9906 0.9910 0.9956 0.9961 4.3856 4.4018 4.9597 4.9841 5.9491 5.9529 6.4552 6.4617 6.7804 6.7858 6.8516 6.8628 7.0478 7.0525 7.1536 7.1539 7.2925 7.3075 7.4393 7.4430 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1378 ( 11348 PWs) bands (ev): -37.3546 -37.3546 -37.3546 -37.3546 -23.6632 -23.6631 -23.6630 -23.6630 -20.9757 -20.9754 -20.9742 -20.9739 -18.7258 -18.7256 -18.6423 -18.6423 -18.4111 -18.4105 -18.3927 -18.3927 -18.3130 -18.3127 -18.2046 -18.2045 -17.4431 -17.4429 -17.3958 -17.3957 -17.3921 -17.3915 -17.3811 -17.3803 -10.3284 -10.3280 -10.2884 -10.2872 -8.4187 -8.4180 -8.3884 -8.3884 -8.3362 -8.3357 -8.3059 -8.3021 -6.0836 -6.0810 -6.0344 -6.0296 -4.7969 -4.7960 -4.7898 -4.7875 -4.5684 -4.5670 -4.5476 -4.5466 -4.5380 -4.5379 -4.5153 -4.5152 -0.7685 -0.7642 -0.7201 -0.7145 -0.5779 -0.5764 -0.5749 -0.5729 -0.3658 -0.3652 -0.3576 -0.3570 -0.2793 -0.2788 -0.2399 -0.2399 0.9908 0.9910 0.9956 0.9959 4.4906 4.5074 4.7602 4.7798 6.1632 6.1643 6.4026 6.4042 6.8281 6.8315 6.8536 6.8639 6.9619 6.9674 7.0189 7.0189 7.3885 7.3932 7.4337 7.4371 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 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 11357 PWs) bands (ev): -37.3545 -37.3545 -37.3545 -37.3545 -23.6484 -23.6484 -23.6482 -23.6482 -20.9972 -20.9970 -20.9963 -20.9961 -18.7253 -18.7246 -18.6638 -18.6636 -18.4197 -18.4194 -18.3986 -18.3976 -18.3129 -18.3121 -18.2148 -18.2148 -17.4437 -17.4435 -17.4046 -17.4035 -17.3911 -17.3899 -17.3687 -17.3674 -10.2988 -10.2976 -10.2656 -10.2643 -8.3822 -8.3815 -8.3350 -8.3322 -8.3052 -8.3034 -8.2718 -8.2699 -5.9090 -5.9083 -5.8727 -5.8700 -4.9621 -4.9613 -4.9512 -4.9499 -4.5358 -4.5353 -4.5291 -4.5285 -4.4879 -4.4877 -4.4598 -4.4596 -0.9261 -0.9155 -0.9043 -0.8923 -0.6325 -0.6319 -0.6300 -0.6253 -0.3977 -0.3956 -0.3871 -0.3862 -0.2539 -0.2532 -0.2228 -0.2224 0.7985 0.7986 0.8087 0.8089 4.9738 4.9917 5.4961 5.5261 5.6567 5.6677 6.1197 6.1531 6.2277 6.2388 6.7779 6.8059 7.1607 7.1686 7.2176 7.2253 7.3324 7.3411 7.3897 7.3980 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 0.9988 0.9892 0.0061 0.0027 0.0000 0.0000 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 = 0.1667 0.4811 0.1378 ( 11349 PWs) bands (ev): -37.3545 -37.3545 -37.3545 -37.3545 -23.6483 -23.6483 -23.6482 -23.6482 -20.9971 -20.9970 -20.9962 -20.9961 -18.7251 -18.7247 -18.6638 -18.6637 -18.4196 -18.4195 -18.3984 -18.3978 -18.3127 -18.3123 -18.2148 -18.2148 -17.4436 -17.4435 -17.4043 -17.4037 -17.3908 -17.3902 -17.3684 -17.3677 -10.2985 -10.2979 -10.2653 -10.2646 -8.3820 -8.3816 -8.3343 -8.3329 -8.3048 -8.3038 -8.2713 -8.2704 -5.9088 -5.9084 -5.8721 -5.8707 -4.9619 -4.9615 -4.9509 -4.9503 -4.5356 -4.5354 -4.5290 -4.5287 -4.4878 -4.4876 -4.4599 -4.4597 -0.9234 -0.9181 -0.9013 -0.8953 -0.6318 -0.6308 -0.6301 -0.6270 -0.3970 -0.3959 -0.3871 -0.3866 -0.2537 -0.2534 -0.2228 -0.2225 0.7987 0.7987 0.8086 0.8087 5.0591 5.0775 5.2821 5.3022 5.8339 5.8450 6.0056 6.0262 6.4109 6.4214 6.6712 6.6912 7.0794 7.0883 7.1238 7.1346 7.3967 7.4066 7.4327 7.4397 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 11355 PWs) bands (ev): -37.3545 -37.3545 -37.3545 -37.3545 -23.6433 -23.6433 -23.6433 -23.6433 -21.0042 -21.0042 -21.0035 -21.0035 -18.7312 -18.7297 -18.6633 -18.6633 -18.4237 -18.4215 -18.3913 -18.3913 -18.3356 -18.3356 -18.2053 -18.2053 -17.4426 -17.4413 -17.4227 -17.4227 -17.3805 -17.3785 -17.3601 -17.3601 -10.2926 -10.2926 -10.2531 -10.2523 -8.3761 -8.3761 -8.3212 -8.3212 -8.2810 -8.2789 -8.2559 -8.2559 -5.8522 -5.8522 -5.8089 -5.8089 -5.0514 -5.0500 -5.0355 -5.0355 -4.5012 -4.5011 -4.4948 -4.4948 -4.4722 -4.4722 -4.4339 -4.4339 -0.9320 -0.9320 -0.9197 -0.9181 -0.6904 -0.6857 -0.6852 -0.6852 -0.3471 -0.3466 -0.3446 -0.3446 -0.3125 -0.3106 -0.2604 -0.2604 0.7280 0.7280 0.7436 0.7436 5.4432 5.4590 5.4590 5.4591 5.8906 5.8906 6.0947 6.0947 6.1008 6.1467 6.1467 6.1573 7.2291 7.2619 7.2619 7.2684 7.3428 7.3428 7.3879 7.3879 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 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.1378 ( 11352 PWs) bands (ev): -37.3545 -37.3545 -37.3545 -37.3545 -23.6433 -23.6433 -23.6433 -23.6433 -21.0042 -21.0042 -21.0035 -21.0035 -18.7308 -18.7301 -18.6633 -18.6633 -18.4231 -18.4220 -18.3913 -18.3913 -18.3356 -18.3356 -18.2053 -18.2053 -17.4423 -17.4416 -17.4226 -17.4226 -17.3800 -17.3790 -17.3601 -17.3601 -10.2926 -10.2926 -10.2529 -10.2525 -8.3761 -8.3761 -8.3212 -8.3212 -8.2805 -8.2794 -8.2559 -8.2559 -5.8521 -5.8521 -5.8089 -5.8089 -5.0510 -5.0503 -5.0355 -5.0355 -4.5012 -4.5012 -4.4948 -4.4948 -4.4722 -4.4722 -4.4340 -4.4340 -0.9320 -0.9320 -0.9193 -0.9185 -0.6892 -0.6869 -0.6852 -0.6852 -0.3470 -0.3467 -0.3446 -0.3446 -0.3121 -0.3111 -0.2604 -0.2604 0.7282 0.7282 0.7434 0.7434 5.4637 5.4725 5.4751 5.4751 5.9360 5.9360 6.0415 6.0415 6.0886 6.1175 6.1232 6.1232 7.1923 7.2109 7.2126 7.2126 7.3510 7.3511 7.3727 7.3727 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 0.9999 0.9998 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 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 5.5875 ev ! total energy = -495.69556703 Ry Harris-Foulkes estimate = -495.69556703 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -429.11215630 Ry hartree contribution = 240.16487877 Ry xc contribution = -119.27435914 Ry ewald contribution = -187.47391322 Ry smearing contrib. (-TS) = -0.00001714 Ry convergence has been achieved in 15 iterations Writing output data file BaCaCO3.save init_run : 7.98s CPU 4.34s WALL ( 1 calls) electrons : 243.33s CPU 161.88s WALL ( 1 calls) Called by init_run: wfcinit : 5.96s CPU 3.14s WALL ( 1 calls) potinit : 0.38s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 201.37s CPU 139.13s WALL ( 15 calls) sum_band : 35.06s CPU 18.75s WALL ( 15 calls) v_of_rho : 0.36s CPU 0.19s WALL ( 16 calls) v_h : 0.04s CPU 0.02s WALL ( 16 calls) v_xc : 0.33s CPU 0.17s WALL ( 16 calls) newd : 6.22s CPU 3.67s WALL ( 16 calls) mix_rho : 0.26s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.23s WALL ( 434 calls) cegterg : 197.43s CPU 137.08s WALL ( 210 calls) Called by sum_band: sum_band:bec : 3.99s CPU 2.02s WALL ( 210 calls) addusdens : 2.75s CPU 1.88s WALL ( 15 calls) Called by *egterg: h_psi : 130.73s CPU 80.11s WALL ( 1229 calls) s_psi : 6.37s CPU 4.02s WALL ( 1229 calls) g_psi : 0.14s CPU 0.08s WALL ( 1005 calls) cdiaghg : 47.12s CPU 41.87s WALL ( 1215 calls) cegterg:over : 6.49s CPU 5.45s WALL ( 1005 calls) cegterg:upda : 5.12s CPU 3.85s WALL ( 1005 calls) cegterg:last : 1.25s CPU 1.23s WALL ( 230 calls) cdiaghg:chol : 1.85s CPU 1.71s WALL ( 1215 calls) cdiaghg:inve : 1.26s CPU 1.21s WALL ( 1215 calls) cdiaghg:para : 3.38s CPU 2.99s WALL ( 2430 calls) Called by h_psi: h_psi:vloc : 116.23s CPU 70.87s WALL ( 1229 calls) h_psi:vnl : 14.27s CPU 9.09s WALL ( 1229 calls) add_vuspsi : 7.56s CPU 4.76s WALL ( 1229 calls) General routines calbec : 9.73s CPU 5.88s WALL ( 1439 calls) fft : 1.00s CPU 0.56s WALL ( 480 calls) ffts : 0.21s CPU 0.10s WALL ( 124 calls) fftw : 135.92s CPU 80.77s WALL ( 295888 calls) interpolate : 0.39s CPU 0.22s WALL ( 124 calls) Parallel routines fft_scatter : 98.12s CPU 60.47s WALL ( 296492 calls) PWSCF : 4m19.15s CPU 2m56.89s WALL This run was terminated on: 14:50:41 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=