Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:34:42 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 K.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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 61 35 10 3915 1716 260 Max 62 36 11 3920 1738 267 Sum 2209 1285 361 141013 62257 9423 bravais-lattice index = 14 lattice parameter (alat) = 9.9248 a.u. unit-cell volume = 1431.4940 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.924841 celldm(2)= 1.000000 celldm(3)= 1.690784 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 1.690784 ) 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 0.591441 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Cl 7.00 35.45300 Cl( 1.00) 24 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) ( -1 0 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 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 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 = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.1971471), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1971471), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1971471), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1971471), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1971471), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1971471), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1971471), 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: 141013 G-vectors FFT dimensions: ( 60, 60, 100) Smooth grid: 62257 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 442, 86) NL pseudopotentials 0.70 Mb ( 221, 208) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3920) G-vector shells 0.01 Mb ( 1871) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 442, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.55 Mb ( 208, 2, 86) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 71.98024, renormalised to 72.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 53.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 9.4 secs total energy = -367.80830987 Ry Harris-Foulkes estimate = -370.40912818 Ry estimated scf accuracy < 3.36096380 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.7 secs total energy = -366.53473186 Ry Harris-Foulkes estimate = -372.63357395 Ry estimated scf accuracy < 17.98743864 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.67E-03, avg # of iterations = 4.0 total cpu time spent up to now is 21.8 secs total energy = -369.80633804 Ry Harris-Foulkes estimate = -369.99425208 Ry estimated scf accuracy < 0.51260891 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 2.1 total cpu time spent up to now is 25.7 secs total energy = -369.86243824 Ry Harris-Foulkes estimate = -369.87913626 Ry estimated scf accuracy < 0.06315082 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.77E-05, avg # of iterations = 4.8 total cpu time spent up to now is 31.0 secs total energy = -369.87202483 Ry Harris-Foulkes estimate = -369.87568975 Ry estimated scf accuracy < 0.01074365 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-05, avg # of iterations = 5.7 total cpu time spent up to now is 36.6 secs total energy = -369.87457715 Ry Harris-Foulkes estimate = -369.87486470 Ry estimated scf accuracy < 0.00106083 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-06, avg # of iterations = 3.5 total cpu time spent up to now is 41.0 secs total energy = -369.87458991 Ry Harris-Foulkes estimate = -369.87470477 Ry estimated scf accuracy < 0.00032709 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-07, avg # of iterations = 3.3 total cpu time spent up to now is 45.2 secs total energy = -369.87463959 Ry Harris-Foulkes estimate = -369.87464278 Ry estimated scf accuracy < 0.00000836 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 4.1 total cpu time spent up to now is 51.5 secs total energy = -369.87464675 Ry Harris-Foulkes estimate = -369.87464708 Ry estimated scf accuracy < 0.00000087 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 1.7 total cpu time spent up to now is 55.0 secs total energy = -369.87464668 Ry Harris-Foulkes estimate = -369.87464680 Ry estimated scf accuracy < 0.00000025 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 4.0 total cpu time spent up to now is 61.3 secs total energy = -369.87464683 Ry Harris-Foulkes estimate = -369.87464688 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-10, avg # of iterations = 1.0 total cpu time spent up to now is 64.8 secs total energy = -369.87464681 Ry Harris-Foulkes estimate = -369.87464683 Ry estimated scf accuracy < 0.00000006 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.75E-11, avg # of iterations = 3.0 total cpu time spent up to now is 69.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7753 PWs) bands (ev): -24.5290 -24.5290 -17.0410 -17.0410 -17.0142 -17.0142 -14.7247 -14.7247 -14.7064 -14.7064 -14.6984 -14.6984 -14.6800 -14.6800 -9.1256 -9.1256 -8.5125 -8.5125 -8.4564 -8.4564 -8.2013 -8.2013 -7.9497 -7.9497 -7.9164 -7.9164 -4.5749 -4.5749 -4.1375 -4.1375 -2.1643 -2.1643 -2.1503 -2.1503 -2.1025 -2.1025 -2.0910 -2.0910 -0.4487 -0.4487 -0.3957 -0.3957 -0.1065 -0.1065 -0.0497 -0.0497 0.8583 0.8583 1.3083 1.3083 1.3150 1.3150 1.3390 1.3390 1.3450 1.3450 1.7559 1.7559 1.7962 1.7962 2.3577 2.3577 2.5166 2.5166 2.5203 2.5203 2.5483 2.5483 2.5719 2.5719 3.5332 3.5332 6.9580 6.9580 7.3309 7.3309 7.4185 7.4185 8.2143 8.2143 8.6893 8.6893 8.8306 8.8306 9.1267 9.1273 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 0.0000 0.0000 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 0.1971 ( 7794 PWs) bands (ev): -24.5290 -24.5290 -17.0368 -17.0368 -17.0185 -17.0185 -14.7240 -14.7240 -14.7057 -14.7057 -14.6992 -14.6992 -14.6808 -14.6808 -9.1250 -9.1250 -8.5003 -8.5003 -8.4689 -8.4689 -8.2015 -8.2015 -7.9499 -7.9499 -7.9164 -7.9164 -4.4795 -4.4795 -4.2525 -4.2525 -2.1752 -2.1752 -2.1395 -2.1395 -2.1150 -2.1150 -2.0786 -2.0786 -0.4094 -0.4094 -0.3566 -0.3566 -0.1515 -0.1515 -0.0948 -0.0948 0.8967 0.8967 1.2916 1.2916 1.3216 1.3216 1.3332 1.3332 1.3635 1.3635 1.7454 1.7454 1.9818 1.9818 2.3322 2.3322 2.5087 2.5087 2.5204 2.5204 2.5480 2.5480 2.5716 2.5716 3.2706 3.2706 7.1060 7.1060 7.4705 7.4705 7.5560 7.5560 8.1429 8.1429 8.5002 8.5002 8.6396 8.6396 9.0873 9.0873 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 0.0000 0.0000 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 ( 7775 PWs) bands (ev): -24.5287 -24.5287 -16.9451 -16.9451 -16.9167 -16.9167 -14.9316 -14.9316 -14.9025 -14.9025 -14.7196 -14.7196 -14.6927 -14.6927 -9.1154 -9.1154 -8.2046 -8.2046 -8.1562 -8.1562 -8.0982 -8.0982 -7.9505 -7.9505 -7.9132 -7.9132 -4.6286 -4.6286 -4.1964 -4.1964 -2.2500 -2.2500 -2.1982 -2.1982 -1.9938 -1.9938 -1.9732 -1.9732 -0.9299 -0.9299 -0.4848 -0.4848 -0.4471 -0.4471 -0.1075 -0.1075 0.8883 0.8883 0.9745 0.9745 1.2478 1.2478 1.2605 1.2605 1.2753 1.2753 1.6561 1.6561 2.1561 2.1561 2.3449 2.3449 2.3866 2.3866 2.4168 2.4168 2.5385 2.5385 2.8151 2.8151 3.5420 3.5420 7.4188 7.4188 7.5887 7.5887 7.7152 7.7152 8.5513 8.5513 8.5743 8.5743 8.7100 8.7100 9.0471 9.0471 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 0.0000 0.0000 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 0.1971 ( 7774 PWs) bands (ev): -24.5287 -24.5287 -16.9411 -16.9411 -16.9209 -16.9209 -14.9304 -14.9304 -14.9037 -14.9037 -14.7189 -14.7189 -14.6935 -14.6935 -9.1148 -9.1148 -8.2040 -8.2040 -8.1451 -8.1451 -8.1105 -8.1105 -7.9507 -7.9507 -7.9131 -7.9131 -4.5409 -4.5409 -4.3005 -4.3005 -2.2484 -2.2484 -2.2023 -2.2023 -1.9979 -1.9979 -1.9690 -1.9690 -0.8341 -0.8341 -0.6059 -0.6059 -0.4017 -0.4017 -0.1649 -0.1649 0.8901 0.8901 0.9498 0.9498 1.2392 1.2392 1.2727 1.2727 1.3588 1.3588 1.8945 1.8945 2.0863 2.0863 2.3258 2.3258 2.3469 2.3469 2.3857 2.3857 2.5370 2.5370 2.8877 2.8877 3.3031 3.3031 7.5678 7.5678 7.7106 7.7106 7.8536 7.8536 8.3992 8.3992 8.4515 8.4515 8.5664 8.5664 9.1337 9.1337 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 0.0000 0.0000 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 ( 7783 PWs) bands (ev): -24.5280 -24.5280 -16.6833 -16.6833 -16.6510 -16.6510 -15.4075 -15.4075 -15.3766 -15.3766 -14.7287 -14.7287 -14.7006 -14.7006 -9.0946 -9.0946 -8.2049 -8.2049 -7.9564 -7.9564 -7.9121 -7.9121 -7.3146 -7.3146 -7.2442 -7.2442 -4.8782 -4.8782 -4.5390 -4.5390 -2.4248 -2.4248 -2.2341 -2.2341 -1.6978 -1.6978 -1.6502 -1.6502 -1.6187 -1.6187 -1.2093 -1.2093 -0.5489 -0.5489 -0.2119 -0.2119 0.2887 0.2887 0.4499 0.4499 1.0041 1.0041 1.0395 1.0395 1.5214 1.5214 1.7605 1.7605 2.0793 2.0793 2.1298 2.1298 2.4928 2.4928 2.5629 2.5629 2.7142 2.7142 3.2762 3.2762 3.4425 3.4425 7.6211 7.6211 8.0277 8.0277 8.4428 8.4428 8.4868 8.4868 8.7672 8.7672 9.1343 9.1343 9.3272 9.3272 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 0.0000 0.0000 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 0.1971 ( 7790 PWs) bands (ev): -24.5280 -24.5280 -16.6797 -16.6797 -16.6547 -16.6547 -15.4054 -15.4054 -15.3787 -15.3787 -14.7279 -14.7279 -14.7015 -14.7015 -9.0944 -9.0944 -8.2048 -8.2048 -7.9564 -7.9564 -7.9119 -7.9119 -7.3028 -7.3028 -7.2564 -7.2564 -4.8254 -4.8254 -4.5965 -4.5965 -2.3939 -2.3939 -2.2819 -2.2819 -1.6467 -1.6467 -1.6275 -1.6275 -1.5893 -1.5893 -1.3401 -1.3401 -0.4844 -0.4844 -0.2910 -0.2910 0.2719 0.2719 0.4379 0.4379 1.0162 1.0162 1.0334 1.0334 1.7112 1.7112 1.8986 1.8986 2.0806 2.0806 2.1288 2.1288 2.4737 2.4737 2.5472 2.5472 2.6141 2.6141 3.1701 3.1701 3.3976 3.3976 7.7746 7.7746 8.1143 8.1143 8.3501 8.3501 8.5356 8.5356 8.6410 8.6410 9.1669 9.1669 9.2085 9.2085 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 0.0000 0.0000 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 ( 7776 PWs) bands (ev): -24.5277 -24.5277 -16.4553 -16.4553 -16.4199 -16.4199 -15.7313 -15.7313 -15.7041 -15.7041 -14.7331 -14.7331 -14.7045 -14.7045 -9.0839 -9.0839 -8.2061 -8.2061 -7.9581 -7.9581 -7.9099 -7.9099 -6.7129 -6.7129 -6.6208 -6.6208 -5.2040 -5.2040 -4.9683 -4.9683 -2.3993 -2.3993 -2.1500 -2.1500 -1.9726 -1.9726 -1.7766 -1.7766 -1.4002 -1.4002 -1.3688 -1.3688 -0.6569 -0.6569 -0.3180 -0.3180 0.0637 0.0637 0.2497 0.2497 0.8275 0.8275 0.8811 0.8811 1.4875 1.4875 1.9226 1.9226 1.9898 1.9898 2.0393 2.0393 2.5015 2.5015 2.6106 2.6106 2.9976 2.9976 3.3153 3.3153 3.5241 3.5241 7.3839 7.3839 8.2542 8.2542 8.4096 8.4096 8.7822 8.7822 9.0277 9.0277 9.3528 9.3528 9.7637 9.9218 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 0.0000 0.0000 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 0.1971 ( 7792 PWs) bands (ev): -24.5277 -24.5277 -16.4520 -16.4520 -16.4233 -16.4233 -15.7285 -15.7285 -15.7069 -15.7069 -14.7323 -14.7323 -14.7053 -14.7053 -9.0841 -9.0841 -8.2058 -8.2058 -7.9578 -7.9578 -7.9096 -7.9096 -6.6941 -6.6941 -6.6396 -6.6396 -5.1816 -5.1816 -4.9917 -4.9917 -2.3245 -2.3245 -2.1093 -2.1093 -2.0396 -2.0396 -1.8736 -1.8736 -1.3952 -1.3952 -1.3742 -1.3742 -0.5827 -0.5827 -0.4074 -0.4074 0.0363 0.0363 0.2545 0.2545 0.8405 0.8405 0.8741 0.8741 1.6577 1.6577 1.9908 1.9908 2.0381 2.0381 2.0849 2.0849 2.5112 2.5112 2.5957 2.5957 2.8745 2.8745 3.0839 3.0839 3.5955 3.5955 7.5368 7.5368 8.2728 8.2728 8.3885 8.3885 8.7665 8.7665 8.9422 8.9422 9.2168 9.2168 9.9353 9.9368 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 0.0000 0.0000 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 ( 7803 PWs) bands (ev): -24.5282 -24.5282 -16.7625 -16.7625 -16.7314 -16.7314 -15.2770 -15.2770 -15.2450 -15.2450 -14.7271 -14.7271 -14.7005 -14.7005 -9.0999 -9.0999 -8.2040 -8.2040 -7.9550 -7.9550 -7.9152 -7.9152 -7.5453 -7.5453 -7.4854 -7.4854 -4.7872 -4.7872 -4.4146 -4.4146 -2.4085 -2.4085 -2.2704 -2.2704 -1.8067 -1.8067 -1.7170 -1.7170 -1.4150 -1.4150 -0.9639 -0.9639 -0.5642 -0.5642 -0.2672 -0.2672 0.4527 0.4527 0.6234 0.6234 1.1365 1.1365 1.1596 1.1596 1.5556 1.5556 1.6491 1.6491 2.0628 2.0628 2.1040 2.1040 2.4913 2.4913 2.5686 2.5686 2.5850 2.5850 3.1259 3.1259 3.4897 3.4897 7.6362 7.6362 7.9792 7.9792 8.3891 8.3891 8.5269 8.5269 8.6462 8.6462 8.7821 8.7821 9.2307 9.2307 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 0.0000 0.0000 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 0.1971 ( 7764 PWs) bands (ev): -24.5282 -24.5282 -16.7587 -16.7587 -16.7352 -16.7352 -15.2752 -15.2752 -15.2467 -15.2467 -14.7262 -14.7262 -14.7013 -14.7013 -9.0995 -9.0995 -8.2039 -8.2039 -7.9548 -7.9548 -7.9147 -7.9147 -7.5380 -7.5380 -7.4936 -7.4936 -4.7228 -4.7228 -4.4864 -4.4864 -2.3921 -2.3921 -2.2992 -2.2992 -1.7788 -1.7788 -1.7294 -1.7294 -1.3314 -1.3314 -1.0962 -1.0962 -0.5157 -0.5157 -0.3263 -0.3263 0.4376 0.4376 0.6184 0.6184 1.1286 1.1286 1.1669 1.1669 1.7624 1.7624 1.7667 1.7667 2.0532 2.0532 2.1078 2.1078 2.4442 2.4442 2.4939 2.4939 2.5652 2.5652 3.1491 3.1491 3.3239 3.3239 7.7414 7.7414 8.1075 8.1075 8.3741 8.3741 8.4958 8.4958 8.5714 8.5714 8.8239 8.8239 9.1003 9.1003 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 0.0000 0.0000 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 ( 7799 PWs) bands (ev): -24.5277 -24.5277 -16.4562 -16.4562 -16.4216 -16.4216 -15.7303 -15.7303 -15.6979 -15.6979 -14.7347 -14.7347 -14.7088 -14.7088 -9.0841 -9.0841 -8.2054 -8.2054 -7.9568 -7.9568 -7.9123 -7.9123 -6.6899 -6.6899 -6.6079 -6.6079 -5.2211 -5.2211 -4.9932 -4.9932 -2.5052 -2.5052 -2.1461 -2.1461 -2.1124 -2.1124 -1.6344 -1.6344 -1.3121 -1.3121 -1.2684 -1.2684 -0.7174 -0.7174 -0.5244 -0.5244 0.1712 0.1712 0.4384 0.4384 0.9659 0.9659 1.0077 1.0077 1.5168 1.5168 1.7811 1.7811 1.8080 1.8080 1.8288 1.8288 2.5850 2.5850 2.7008 2.7008 2.9906 2.9906 3.3520 3.3520 3.3820 3.3820 7.3908 7.3908 8.3268 8.3268 8.5386 8.5386 8.6504 8.6504 8.8766 8.8766 9.3583 9.3583 9.7934 9.7935 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 0.0000 0.0000 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 0.1971 ( 7793 PWs) bands (ev): -24.5277 -24.5277 -16.4529 -16.4529 -16.4250 -16.4250 -15.7279 -15.7279 -15.7004 -15.7004 -14.7337 -14.7337 -14.7098 -14.7098 -9.0842 -9.0842 -8.2051 -8.2051 -7.9564 -7.9564 -7.9119 -7.9119 -6.6792 -6.6792 -6.6191 -6.6191 -5.1946 -5.1946 -5.0204 -5.0204 -2.4340 -2.4340 -2.2331 -2.2331 -2.0227 -2.0227 -1.7600 -1.7600 -1.3046 -1.3046 -1.2820 -1.2820 -0.7001 -0.7001 -0.5461 -0.5461 0.1615 0.1615 0.4313 0.4313 0.9774 0.9774 0.9984 0.9984 1.6774 1.6774 1.7749 1.7749 1.8236 1.8236 1.9727 1.9727 2.5667 2.5667 2.7127 2.7127 2.8710 2.8710 3.1295 3.1295 3.4579 3.4579 7.4897 7.4897 8.3160 8.3160 8.5513 8.5513 8.6983 8.6983 8.8339 8.8339 9.1865 9.1865 9.8356 9.8356 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 0.0000 0.0000 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 ( 7797 PWs) bands (ev): -24.5275 -24.5275 -16.1203 -16.1203 -16.1125 -16.1125 -16.0826 -16.0826 -16.0784 -16.0784 -14.7384 -14.7384 -14.7151 -14.7151 -9.0789 -9.0789 -8.2054 -8.2054 -7.9565 -7.9565 -7.9132 -7.9132 -5.8955 -5.8955 -5.8848 -5.8848 -5.7741 -5.7741 -5.7617 -5.7617 -2.4649 -2.4649 -2.4264 -2.4264 -1.9322 -1.9322 -1.8986 -1.8986 -1.1038 -1.1038 -1.0828 -1.0828 -0.8099 -0.8099 -0.7588 -0.7588 0.1579 0.1579 0.4840 0.4840 1.2232 1.2232 1.2285 1.2285 1.2853 1.2853 1.2933 1.2933 1.6886 1.6886 1.6995 1.6995 2.6180 2.6180 3.1044 3.1044 3.1487 3.1487 3.2218 3.2218 3.2242 3.2242 7.2215 7.2215 8.5421 8.5421 8.6773 8.6773 8.8656 8.8656 8.9018 8.9018 9.0048 9.0048 10.3499 10.3499 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 0.0000 0.0000 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 0.1971 ( 7776 PWs) bands (ev): -24.5275 -24.5275 -16.1176 -16.1176 -16.1095 -16.1095 -16.0853 -16.0853 -16.0815 -16.0815 -14.7373 -14.7373 -14.7163 -14.7163 -9.0792 -9.0792 -8.2049 -8.2049 -7.9559 -7.9559 -7.9127 -7.9127 -5.8856 -5.8856 -5.8739 -5.8739 -5.7846 -5.7846 -5.7732 -5.7732 -2.3703 -2.3703 -2.3283 -2.3283 -2.0618 -2.0618 -2.0324 -2.0324 -1.1009 -1.1009 -1.0861 -1.0861 -0.8791 -0.8791 -0.6811 -0.6811 0.1558 0.1558 0.4775 0.4775 1.2381 1.2381 1.2462 1.2462 1.2752 1.2752 1.2823 1.2823 1.8320 1.8320 1.8467 1.8467 2.6091 2.6091 3.0389 3.0389 3.0413 3.0413 3.1624 3.1624 3.1999 3.1999 7.3003 7.3003 8.5514 8.5514 8.6946 8.6946 8.8080 8.8080 8.8468 8.8468 8.9794 8.9794 10.3589 10.3589 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 0.0000 0.0000 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 6.0183 ev ! total energy = -369.87464683 Ry Harris-Foulkes estimate = -369.87464683 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -155.85849893 Ry hartree contribution = 112.95917506 Ry xc contribution = -113.00184354 Ry ewald contribution = -213.97347942 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file KAs4ClO6.save init_run : 1.91s CPU 2.03s WALL ( 1 calls) electrons : 61.96s CPU 64.25s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.40s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 51.94s CPU 52.51s WALL ( 13 calls) sum_band : 8.25s CPU 9.12s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.10s CPU 0.09s WALL ( 14 calls) newd : 1.59s CPU 2.49s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.18s WALL ( 378 calls) cegterg : 50.37s CPU 50.80s WALL ( 182 calls) Called by sum_band: sum_band:bec : 0.65s CPU 0.64s WALL ( 182 calls) addusdens : 1.13s CPU 1.93s WALL ( 13 calls) Called by *egterg: h_psi : 32.63s CPU 32.97s WALL ( 816 calls) s_psi : 2.46s CPU 2.36s WALL ( 816 calls) g_psi : 0.05s CPU 0.07s WALL ( 620 calls) cdiaghg : 10.24s CPU 10.45s WALL ( 802 calls) cegterg:over : 2.20s CPU 2.12s WALL ( 620 calls) cegterg:upda : 1.88s CPU 1.79s WALL ( 620 calls) cegterg:last : 0.62s CPU 0.61s WALL ( 182 calls) cdiaghg:chol : 0.56s CPU 0.62s WALL ( 802 calls) cdiaghg:inve : 0.34s CPU 0.43s WALL ( 802 calls) cdiaghg:para : 0.82s CPU 0.80s WALL ( 1604 calls) Called by h_psi: h_psi:vloc : 28.28s CPU 28.60s WALL ( 816 calls) h_psi:vnl : 4.23s CPU 4.24s WALL ( 816 calls) add_vuspsi : 2.10s CPU 2.10s WALL ( 816 calls) General routines calbec : 2.86s CPU 2.89s WALL ( 998 calls) fft : 0.24s CPU 0.22s WALL ( 418 calls) ffts : 0.02s CPU 0.03s WALL ( 108 calls) fftw : 31.22s CPU 31.67s WALL ( 205252 calls) interpolate : 0.08s CPU 0.09s WALL ( 108 calls) Parallel routines fft_scatter : 10.13s CPU 10.43s WALL ( 205778 calls) PWSCF : 1m 7.67s CPU 1m11.84s WALL This run was terminated on: 19:35:54 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=