Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:15:25 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 file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 35 10 6884 3685 542 Max 55 36 11 6909 3724 555 Sum 1969 1285 367 248169 133425 19575 bravais-lattice index = 14 lattice parameter (alat) = 10.1611 a.u. unit-cell volume = 3171.7184 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 278.0000 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)= 10.161057 celldm(2)= 1.000000 celldm(3)= 3.490980 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 3.490980 ) 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 0.286453 ) PseudoPot. # 1 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. # 2 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. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 As 5.00 74.92160 As( 1.00) K 9.00 39.09830 K( 1.00) Cu 11.00 63.54600 Cu( 1.00) 24 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 =( 0.0000000 ) ( 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 ) ( -1.7454901 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7454901 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7454901 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7454901 ) 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 ) 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 ) ( 1.7454901 ) isym = 10 180 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 ) ( 1.7454901 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7454901 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7454901 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7454901 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7454901 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7454901 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.7454901 ) 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= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.0954842), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.0954842), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.0954842), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.0954842), wk = 0.2500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 Dense grid: 248169 G-vectors FFT dimensions: ( 54, 54, 192) Smooth grid: 133425 G-vectors FFT dimensions: ( 45, 45, 160) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.26 Mb ( 936, 158) NL pseudopotentials 3.31 Mb ( 468, 464) Each V/rho on FFT grid 0.27 Mb ( 17496) Each G-vector array 0.05 Mb ( 6884) G-vector shells 0.02 Mb ( 3147) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.03 Mb ( 936, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 2.24 Mb ( 464, 2, 158) Arrays for rho mixing 2.14 Mb ( 17496, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 131.81030, renormalised to 132.00000 Starting wfc are 228 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 74.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.54E-04, avg # of iterations = 2.1 total cpu time spent up to now is 25.4 secs total energy = -914.87969764 Ry Harris-Foulkes estimate = -915.75066153 Ry estimated scf accuracy < 1.23489729 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.36E-04, avg # of iterations = 6.0 total cpu time spent up to now is 38.5 secs total energy = -915.09875031 Ry Harris-Foulkes estimate = -915.65481654 Ry estimated scf accuracy < 1.13209078 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-04, avg # of iterations = 3.0 total cpu time spent up to now is 47.9 secs total energy = -915.32541308 Ry Harris-Foulkes estimate = -915.42257781 Ry estimated scf accuracy < 0.31229853 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-04, avg # of iterations = 2.2 total cpu time spent up to now is 56.8 secs total energy = -915.36946358 Ry Harris-Foulkes estimate = -915.37793699 Ry estimated scf accuracy < 0.02209445 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.67E-05, avg # of iterations = 11.2 total cpu time spent up to now is 72.7 secs total energy = -915.37158555 Ry Harris-Foulkes estimate = -915.37971625 Ry estimated scf accuracy < 0.02382271 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-05, avg # of iterations = 2.4 total cpu time spent up to now is 81.4 secs total energy = -915.37525584 Ry Harris-Foulkes estimate = -915.37538979 Ry estimated scf accuracy < 0.00029441 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.23E-07, avg # of iterations = 5.9 total cpu time spent up to now is 95.4 secs total energy = -915.37538327 Ry Harris-Foulkes estimate = -915.37538957 Ry estimated scf accuracy < 0.00002046 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-08, avg # of iterations = 2.6 total cpu time spent up to now is 105.1 secs total energy = -915.37538848 Ry Harris-Foulkes estimate = -915.37538744 Ry estimated scf accuracy < 0.00000101 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 115.2 secs total energy = -915.37538889 Ry Harris-Foulkes estimate = -915.37538887 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-10, avg # of iterations = 2.0 total cpu time spent up to now is 123.7 secs total energy = -915.37538891 Ry Harris-Foulkes estimate = -915.37538891 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 132.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16589 PWs) bands (ev): -25.5908 -25.5908 -25.5888 -25.5888 -25.5603 -25.5603 -25.5570 -25.5570 -25.5077 -25.5077 -25.5064 -25.5064 -25.0891 -25.0891 -25.0891 -25.0891 -25.0836 -25.0836 -25.0834 -25.0834 -9.3421 -9.3421 -9.3282 -9.3282 -9.3254 -9.3254 -9.3215 -9.3215 -9.2200 -9.2200 -9.1999 -9.1999 -9.0997 -9.0997 -9.0948 -9.0948 -9.0839 -9.0839 -9.0570 -9.0570 -9.0526 -9.0526 -9.0379 -9.0379 -9.0326 -9.0326 -8.9790 -8.9790 -8.9484 -8.9484 -8.9232 -8.9232 -8.9191 -8.9191 -8.9138 -8.9138 -8.8929 -8.8929 -8.8739 -8.8739 -8.8079 -8.8079 -8.7923 -8.7923 -8.6057 -8.6057 -8.5930 -8.5930 -8.5578 -8.5578 -8.5425 -8.5425 -8.4993 -8.4993 -8.4938 -8.4938 -8.4895 -8.4895 -8.4849 -8.4849 -4.0222 -4.0222 -3.9439 -3.9439 -3.6894 -3.6894 -3.6011 -3.6011 2.1573 2.1573 2.3634 2.3634 2.8406 2.8406 2.8464 2.8464 2.9645 2.9645 2.9706 2.9706 3.0886 3.0886 3.0962 3.0962 3.3199 3.3199 3.3208 3.3208 3.5086 3.5086 3.5086 3.5086 3.8143 3.8143 4.3347 4.3347 4.5004 4.5004 4.5116 4.5116 4.5603 4.5603 4.6420 4.6420 5.1130 5.1130 5.2202 5.2202 5.2428 5.2428 5.3602 5.3602 5.8329 5.8329 7.0726 7.0726 7.5390 7.5390 7.9285 7.9285 7.9526 7.9526 8.0179 8.0179 8.1087 8.1087 8.1404 8.1404 8.4040 8.4040 8.5651 8.5651 9.0793 9.0794 9.0926 9.0927 9.1474 9.1477 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0955 ( 16606 PWs) bands (ev): -25.5904 -25.5904 -25.5893 -25.5893 -25.5595 -25.5595 -25.5578 -25.5578 -25.5073 -25.5073 -25.5067 -25.5067 -25.0891 -25.0891 -25.0891 -25.0891 -25.0835 -25.0835 -25.0835 -25.0835 -9.3397 -9.3397 -9.3334 -9.3334 -9.3228 -9.3228 -9.3217 -9.3217 -9.2153 -9.2153 -9.2053 -9.2053 -9.0969 -9.0969 -9.0895 -9.0895 -9.0874 -9.0874 -9.0696 -9.0696 -9.0494 -9.0494 -9.0378 -9.0378 -9.0186 -9.0186 -8.9937 -8.9937 -8.9381 -8.9381 -8.9250 -8.9250 -8.9207 -8.9207 -8.9160 -8.9160 -8.8880 -8.8880 -8.8788 -8.8788 -8.8034 -8.8034 -8.7957 -8.7957 -8.6032 -8.6032 -8.5970 -8.5970 -8.5532 -8.5532 -8.5457 -8.5457 -8.4983 -8.4983 -8.4958 -8.4958 -8.4877 -8.4877 -8.4856 -8.4856 -4.0060 -4.0060 -3.9677 -3.9677 -3.6631 -3.6631 -3.6199 -3.6199 2.2024 2.2024 2.3044 2.3044 2.8419 2.8419 2.8448 2.8448 2.9659 2.9659 2.9690 2.9690 3.0905 3.0905 3.0944 3.0944 3.3201 3.3201 3.3206 3.3206 3.5086 3.5086 3.5086 3.5086 3.9423 3.9423 4.2098 4.2098 4.4709 4.4709 4.4929 4.4929 4.5787 4.5787 4.6193 4.6193 5.1417 5.1417 5.1952 5.1952 5.2742 5.2742 5.3326 5.3326 6.0825 6.0825 6.6162 6.6162 7.8993 7.8993 7.9695 7.9695 7.9954 7.9954 8.0586 8.0586 8.0886 8.0886 8.1774 8.1774 8.2154 8.2154 8.6460 8.6460 9.0685 9.0688 9.1055 9.1058 9.1178 9.1205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 16713 PWs) bands (ev): -25.5887 -25.5887 -25.5875 -25.5875 -25.5527 -25.5527 -25.5503 -25.5503 -25.5133 -25.5133 -25.5122 -25.5122 -25.0906 -25.0906 -25.0906 -25.0906 -25.0841 -25.0841 -25.0840 -25.0840 -9.3576 -9.3576 -9.3461 -9.3461 -9.3272 -9.3272 -9.3223 -9.3223 -9.2689 -9.2689 -9.2588 -9.2588 -9.1283 -9.1283 -9.1198 -9.1198 -9.0995 -9.0995 -9.0908 -9.0908 -9.0792 -9.0792 -9.0669 -9.0669 -9.0186 -9.0186 -8.9884 -8.9884 -8.9713 -8.9713 -8.9323 -8.9323 -8.9245 -8.9245 -8.9012 -8.9012 -8.8398 -8.8398 -8.8054 -8.8054 -8.7895 -8.7895 -8.7652 -8.7652 -8.5977 -8.5977 -8.5888 -8.5888 -8.5604 -8.5604 -8.5538 -8.5538 -8.5022 -8.5022 -8.4987 -8.4987 -8.4949 -8.4949 -8.4912 -8.4912 -3.8974 -3.8974 -3.8452 -3.8452 -3.5896 -3.5896 -3.5302 -3.5302 2.2385 2.2385 2.3831 2.3831 2.8367 2.8367 2.8475 2.8475 2.9528 2.9528 2.9604 2.9604 3.1879 3.1879 3.2047 3.2047 3.3059 3.3059 3.3073 3.3073 3.4938 3.4938 3.4939 3.4939 3.9391 3.9391 3.9641 3.9641 4.1447 4.1447 4.3944 4.3944 4.6342 4.6342 4.6890 4.6890 4.8870 4.8870 4.9892 4.9892 5.2906 5.2906 5.3810 5.3810 6.5774 6.5774 7.3239 7.3239 7.3419 7.3419 7.4366 7.4366 8.1220 8.1220 8.2653 8.2653 8.2940 8.2940 8.4036 8.4036 8.8084 8.8084 8.8269 8.8269 8.9891 8.9891 9.0148 9.0148 9.1333 9.1333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.0955 ( 16707 PWs) bands (ev): -25.5884 -25.5884 -25.5878 -25.5878 -25.5521 -25.5521 -25.5509 -25.5509 -25.5130 -25.5130 -25.5125 -25.5125 -25.0906 -25.0906 -25.0906 -25.0906 -25.0841 -25.0841 -25.0841 -25.0841 -9.3553 -9.3553 -9.3497 -9.3497 -9.3255 -9.3255 -9.3232 -9.3232 -9.2662 -9.2662 -9.2611 -9.2611 -9.1269 -9.1269 -9.1229 -9.1229 -9.0955 -9.0955 -9.0863 -9.0863 -9.0827 -9.0827 -9.0717 -9.0717 -9.0134 -9.0134 -9.0009 -9.0009 -8.9571 -8.9571 -8.9411 -8.9411 -8.9168 -8.9168 -8.9060 -8.9060 -8.8333 -8.8333 -8.8181 -8.8181 -8.7791 -8.7791 -8.7689 -8.7689 -8.5958 -8.5958 -8.5914 -8.5914 -8.5584 -8.5584 -8.5551 -8.5551 -8.5016 -8.5016 -8.5000 -8.5000 -8.4936 -8.4936 -8.4918 -8.4918 -3.8860 -3.8860 -3.8602 -3.8602 -3.5728 -3.5728 -3.5434 -3.5434 2.2715 2.2715 2.3433 2.3433 2.8411 2.8411 2.8462 2.8462 2.9555 2.9555 2.9592 2.9592 3.1920 3.1920 3.2005 3.2005 3.3065 3.3065 3.3072 3.3072 3.4938 3.4938 3.4939 3.4939 3.9215 3.9215 3.9405 3.9405 4.2470 4.2470 4.3706 4.3706 4.6472 4.6472 4.6737 4.6737 4.8830 4.8830 4.9297 4.9297 5.3138 5.3138 5.3587 5.3587 6.7502 6.7502 7.1062 7.1062 7.3680 7.3680 7.4193 7.4193 8.1590 8.1590 8.2437 8.2437 8.3413 8.3413 8.5439 8.5439 8.5874 8.5874 8.8569 8.8569 9.0065 9.0065 9.0835 9.0835 9.2909 9.2912 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 16696 PWs) bands (ev): -25.5867 -25.5867 -25.5863 -25.5863 -25.5407 -25.5407 -25.5392 -25.5392 -25.5232 -25.5232 -25.5221 -25.5221 -25.0922 -25.0922 -25.0921 -25.0921 -25.0846 -25.0846 -25.0846 -25.0846 -9.3775 -9.3775 -9.3598 -9.3598 -9.3253 -9.3253 -9.3236 -9.3236 -9.3203 -9.3203 -9.2969 -9.2969 -9.1615 -9.1615 -9.1607 -9.1607 -9.1231 -9.1231 -9.1173 -9.1173 -9.0997 -9.0997 -9.0806 -9.0806 -9.0255 -9.0255 -8.9914 -8.9914 -8.9884 -8.9884 -8.9189 -8.9189 -8.9069 -8.9069 -8.8924 -8.8924 -8.7955 -8.7955 -8.7873 -8.7873 -8.7582 -8.7582 -8.7536 -8.7536 -8.5917 -8.5917 -8.5906 -8.5906 -8.5616 -8.5616 -8.5575 -8.5575 -8.5070 -8.5070 -8.4981 -8.4981 -8.4964 -8.4964 -8.4897 -8.4897 -3.7731 -3.7731 -3.7574 -3.7574 -3.4834 -3.4834 -3.4649 -3.4649 2.3330 2.3330 2.3913 2.3913 2.8155 2.8155 2.8221 2.8221 2.9560 2.9560 2.9583 2.9583 3.2798 3.2798 3.2802 3.2802 3.4339 3.4339 3.4345 3.4345 3.4822 3.4822 3.4841 3.4841 3.6812 3.6812 3.6837 3.6837 4.1274 4.1274 4.3676 4.3676 4.6484 4.6484 4.7596 4.7596 4.7879 4.7879 4.8628 4.8628 5.4024 5.4024 5.4557 5.4557 6.6895 6.6895 7.0559 7.0559 7.2373 7.2373 7.3630 7.3630 7.9910 7.9910 8.3246 8.3246 8.4775 8.4775 8.4967 8.4967 8.5211 8.5211 8.7961 8.7962 8.8820 8.8820 9.0384 9.0384 9.1497 9.1497 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0955 ( 16718 PWs) bands (ev): -25.5866 -25.5866 -25.5864 -25.5864 -25.5404 -25.5404 -25.5396 -25.5396 -25.5229 -25.5229 -25.5224 -25.5224 -25.0922 -25.0922 -25.0921 -25.0921 -25.0846 -25.0846 -25.0846 -25.0846 -9.3740 -9.3740 -9.3655 -9.3655 -9.3265 -9.3265 -9.3252 -9.3252 -9.3112 -9.3112 -9.3008 -9.3008 -9.1631 -9.1631 -9.1622 -9.1622 -9.1143 -9.1143 -9.1121 -9.1121 -9.1034 -9.1034 -9.0919 -9.0919 -9.0200 -9.0200 -9.0084 -9.0084 -8.9623 -8.9623 -8.9341 -8.9341 -8.9012 -8.9012 -8.8950 -8.8950 -8.7924 -8.7924 -8.7884 -8.7884 -8.7575 -8.7575 -8.7551 -8.7551 -8.5915 -8.5915 -8.5909 -8.5909 -8.5606 -8.5606 -8.5585 -8.5585 -8.5055 -8.5055 -8.5018 -8.5018 -8.4932 -8.4932 -8.4906 -8.4906 -3.7694 -3.7694 -3.7615 -3.7615 -3.4786 -3.4786 -3.4693 -3.4693 2.3469 2.3469 2.3760 2.3760 2.8200 2.8200 2.8232 2.8232 2.9570 2.9570 2.9582 2.9582 3.2800 3.2800 3.2802 3.2802 3.4373 3.4373 3.4381 3.4381 3.4837 3.4837 3.4847 3.4847 3.6472 3.6472 3.6518 3.6518 4.2337 4.2337 4.3694 4.3694 4.6527 4.6527 4.7564 4.7564 4.7688 4.7688 4.8041 4.8041 5.4161 5.4161 5.4426 5.4426 6.7843 6.7843 6.9795 6.9795 7.2587 7.2587 7.3452 7.3452 8.1704 8.1704 8.3585 8.3585 8.3620 8.3620 8.3665 8.3665 8.4532 8.4532 8.5379 8.5379 9.0649 9.0649 9.1778 9.1778 9.3413 9.3413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 16717 PWs) bands (ev): -25.5867 -25.5867 -25.5863 -25.5863 -25.5408 -25.5408 -25.5392 -25.5392 -25.5232 -25.5232 -25.5221 -25.5221 -25.0922 -25.0922 -25.0921 -25.0921 -25.0846 -25.0846 -25.0846 -25.0846 -9.3723 -9.3723 -9.3649 -9.3649 -9.3386 -9.3386 -9.3231 -9.3231 -9.2976 -9.2976 -9.2932 -9.2932 -9.1977 -9.1977 -9.1829 -9.1829 -9.1284 -9.1284 -9.0957 -9.0957 -9.0904 -9.0904 -9.0717 -9.0717 -9.0054 -9.0054 -8.9914 -8.9914 -8.9695 -8.9695 -8.9398 -8.9398 -8.9236 -8.9236 -8.8966 -8.8966 -8.7985 -8.7985 -8.7718 -8.7718 -8.7667 -8.7667 -8.7441 -8.7441 -8.5868 -8.5868 -8.5822 -8.5822 -8.5681 -8.5681 -8.5466 -8.5466 -8.5220 -8.5220 -8.5043 -8.5043 -8.4996 -8.4996 -8.4820 -8.4819 -3.7784 -3.7784 -3.7580 -3.7580 -3.4861 -3.4861 -3.4627 -3.4627 2.3350 2.3350 2.3948 2.3948 2.8019 2.8019 2.8658 2.8658 2.9188 2.9188 2.9753 2.9753 3.2686 3.2686 3.2828 3.2828 3.3980 3.3980 3.4227 3.4227 3.4534 3.4534 3.4995 3.4995 3.8665 3.8665 3.9610 3.9610 4.1671 4.1671 4.3503 4.3503 4.5014 4.5014 4.5115 4.5115 4.7952 4.7952 4.8880 4.8880 5.2098 5.2098 5.2786 5.2786 6.8445 6.8445 7.1808 7.1808 7.2645 7.2645 7.4719 7.4719 7.7896 7.7896 7.7984 7.7984 8.1803 8.1803 8.6075 8.6075 9.0256 9.0256 9.0340 9.0341 9.1836 9.1836 9.2258 9.2258 9.3103 9.3103 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.0955 ( 16718 PWs) bands (ev): -25.5866 -25.5866 -25.5864 -25.5864 -25.5404 -25.5404 -25.5396 -25.5396 -25.5229 -25.5229 -25.5223 -25.5223 -25.0921 -25.0921 -25.0921 -25.0921 -25.0846 -25.0846 -25.0846 -25.0846 -9.3718 -9.3718 -9.3680 -9.3680 -9.3345 -9.3345 -9.3209 -9.3209 -9.3011 -9.3011 -9.2936 -9.2936 -9.2028 -9.2028 -9.1687 -9.1687 -9.1392 -9.1392 -9.1099 -9.1099 -9.0859 -9.0859 -9.0556 -9.0556 -9.0044 -9.0044 -8.9954 -8.9954 -8.9648 -8.9648 -8.9504 -8.9504 -8.9224 -8.9224 -8.8935 -8.8935 -8.7940 -8.7940 -8.7827 -8.7827 -8.7592 -8.7592 -8.7451 -8.7451 -8.5867 -8.5867 -8.5825 -8.5825 -8.5679 -8.5679 -8.5466 -8.5466 -8.5220 -8.5220 -8.5043 -8.5043 -8.4997 -8.4997 -8.4819 -8.4819 -3.7738 -3.7738 -3.7631 -3.7631 -3.4803 -3.4803 -3.4681 -3.4681 2.3494 2.3494 2.3793 2.3793 2.8026 2.8026 2.8680 2.8680 2.9189 2.9189 2.9767 2.9767 3.2688 3.2688 3.2827 3.2827 3.4020 3.4020 3.4196 3.4196 3.4538 3.4538 3.4996 3.4996 3.8583 3.8583 3.8932 3.8932 4.2620 4.2620 4.3347 4.3347 4.5221 4.5221 4.5525 4.5525 4.7835 4.7835 4.8363 4.8363 5.2085 5.2085 5.2530 5.2530 6.9329 6.9329 7.0994 7.0994 7.3254 7.3254 7.4319 7.4319 7.7964 7.7964 7.8040 7.8040 8.2649 8.2649 8.5759 8.5759 8.7296 8.7296 8.9771 8.9771 9.0979 9.0979 9.2286 9.2286 9.6438 9.6439 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.6562 ev ! total energy = -915.37538891 Ry Harris-Foulkes estimate = -915.37538891 Ry estimated scf accuracy < 7.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -398.62570312 Ry hartree contribution = 259.85988050 Ry xc contribution = -248.47088461 Ry ewald contribution = -528.13868169 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file K5CuAs2.save init_run : 4.38s CPU 4.60s WALL ( 1 calls) electrons : 119.54s CPU 125.42s WALL ( 1 calls) Called by init_run: wfcinit : 3.64s CPU 3.70s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 101.24s CPU 104.18s WALL ( 12 calls) sum_band : 15.08s CPU 16.60s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.15s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.13s WALL ( 12 calls) newd : 3.09s CPU 4.58s WALL ( 12 calls) mix_rho : 0.12s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.45s WALL ( 200 calls) cegterg : 94.68s CPU 97.50s WALL ( 96 calls) Called by sum_band: sum_band:bec : 1.48s CPU 1.49s WALL ( 96 calls) addusdens : 1.80s CPU 3.23s WALL ( 12 calls) Called by *egterg: h_psi : 55.29s CPU 55.87s WALL ( 488 calls) s_psi : 8.50s CPU 8.44s WALL ( 488 calls) g_psi : 0.16s CPU 0.14s WALL ( 384 calls) cdiaghg : 19.88s CPU 20.10s WALL ( 472 calls) cegterg:over : 5.13s CPU 5.15s WALL ( 384 calls) cegterg:upda : 4.52s CPU 4.55s WALL ( 384 calls) cegterg:last : 1.70s CPU 1.66s WALL ( 96 calls) cdiaghg:chol : 1.30s CPU 1.29s WALL ( 472 calls) cdiaghg:inve : 1.00s CPU 1.02s WALL ( 472 calls) cdiaghg:para : 1.80s CPU 1.80s WALL ( 944 calls) Called by h_psi: h_psi:vloc : 40.88s CPU 41.32s WALL ( 488 calls) h_psi:vnl : 14.06s CPU 14.18s WALL ( 488 calls) add_vuspsi : 7.12s CPU 7.28s WALL ( 488 calls) General routines calbec : 9.54s CPU 9.48s WALL ( 584 calls) fft : 0.26s CPU 0.30s WALL ( 366 calls) ffts : 0.04s CPU 0.04s WALL ( 96 calls) fftw : 45.71s CPU 46.09s WALL ( 186756 calls) interpolate : 0.12s CPU 0.12s WALL ( 96 calls) Parallel routines fft_scatter : 13.76s CPU 13.85s WALL ( 187218 calls) PWSCF : 2m 8.79s CPU 2m16.69s WALL This run was terminated on: 19:17:41 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=