Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:15:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 14 9 2 1714 849 118 Max 15 10 3 1757 880 151 Sum 1069 673 199 125477 61949 9739 bravais-lattice index = 14 lattice parameter (alat) = 7.7375 a.u. unit-cell volume = 1745.1854 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 263.0000 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)= 7.737483 celldm(2)= 1.000000 celldm(3)= 4.350226 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 4.350226 ) 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 0.229873 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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 In 13.00 114.81800 In( 1.00) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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 ) ( 2.1751130 ) 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= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.0766244), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0766244), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0766244), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0766244), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0766244), wk = 0.1600000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 Dense grid: 125477 G-vectors FFT dimensions: ( 40, 40, 180) Smooth grid: 61949 G-vectors FFT dimensions: ( 32, 32, 144) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 200, 110) NL pseudopotentials 0.52 Mb ( 100, 340) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1741) G-vector shells 0.01 Mb ( 810) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 200, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.14 Mb ( 340, 2, 110) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 91.97244, renormalised to 92.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 50.2 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.26E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.3 secs total energy = -757.31483991 Ry Harris-Foulkes estimate = -757.88315508 Ry estimated scf accuracy < 0.77777960 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-04, avg # of iterations = 4.4 total cpu time spent up to now is 19.9 secs total energy = -757.04565088 Ry Harris-Foulkes estimate = -758.25937236 Ry estimated scf accuracy < 3.38257460 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.45E-04, avg # of iterations = 5.0 total cpu time spent up to now is 25.2 secs total energy = -757.66895625 Ry Harris-Foulkes estimate = -757.74367672 Ry estimated scf accuracy < 0.22533155 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-04, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -757.70279811 Ry Harris-Foulkes estimate = -757.70479941 Ry estimated scf accuracy < 0.00639272 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.95E-06, avg # of iterations = 5.9 total cpu time spent up to now is 36.1 secs total energy = -757.70459529 Ry Harris-Foulkes estimate = -757.70475046 Ry estimated scf accuracy < 0.00055841 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-07, avg # of iterations = 2.2 total cpu time spent up to now is 40.2 secs total energy = -757.70466996 Ry Harris-Foulkes estimate = -757.70469765 Ry estimated scf accuracy < 0.00009058 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.85E-08, avg # of iterations = 2.6 total cpu time spent up to now is 43.9 secs total energy = -757.70467891 Ry Harris-Foulkes estimate = -757.70468154 Ry estimated scf accuracy < 0.00000834 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.07E-09, avg # of iterations = 3.8 total cpu time spent up to now is 48.8 secs total energy = -757.70468157 Ry Harris-Foulkes estimate = -757.70468169 Ry estimated scf accuracy < 0.00000052 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-10, avg # of iterations = 2.8 total cpu time spent up to now is 52.8 secs total energy = -757.70468166 Ry Harris-Foulkes estimate = -757.70468167 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 3.9 total cpu time spent up to now is 58.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7683 PWs) bands (ev): -26.9147 -26.9147 -26.9147 -26.9147 -9.7394 -9.7394 -9.7392 -9.7392 -8.6761 -8.6761 -8.6757 -8.6757 -8.5007 -8.5007 -8.5006 -8.5006 -6.8445 -6.8445 -6.8443 -6.8443 -6.7638 -6.7638 -6.7632 -6.7632 -6.7463 -6.7463 -6.7457 -6.7457 -6.7311 -6.7311 -6.7308 -6.7308 -5.9808 -5.9808 -5.9806 -5.9806 -5.9688 -5.9688 -5.9682 -5.9682 -5.9345 -5.9345 -5.9340 -5.9340 -5.8808 -5.8808 -5.8801 -5.8801 -5.7672 -5.7672 -5.7666 -5.7666 -5.7616 -5.7616 -5.7614 -5.7614 -3.0197 -3.0197 -2.7966 -2.7966 -2.6639 -2.6639 -2.3881 -2.3881 2.4743 2.4743 2.9790 2.9790 4.3420 4.3420 5.5514 5.5514 6.7936 6.7936 6.9155 6.9155 6.9751 6.9751 7.0054 7.0054 7.0485 7.0485 7.3890 7.3890 7.4769 7.4769 7.5107 7.5107 7.5887 7.5887 8.5861 8.5861 8.9771 8.9771 9.8426 9.8426 9.8770 9.8770 9.9741 9.9741 10.7269 10.7269 10.8762 10.8762 11.0341 11.0341 11.2982 11.2983 11.7436 11.7436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0766 ( 7718 PWs) bands (ev): -26.9147 -26.9147 -26.9147 -26.9147 -9.7393 -9.7393 -9.7393 -9.7393 -8.6760 -8.6760 -8.6758 -8.6758 -8.5006 -8.5006 -8.5006 -8.5006 -6.8445 -6.8445 -6.8443 -6.8443 -6.7637 -6.7637 -6.7634 -6.7634 -6.7461 -6.7461 -6.7458 -6.7458 -6.7311 -6.7311 -6.7309 -6.7309 -5.9808 -5.9808 -5.9807 -5.9807 -5.9687 -5.9687 -5.9684 -5.9684 -5.9343 -5.9343 -5.9341 -5.9341 -5.8807 -5.8807 -5.8803 -5.8803 -5.7671 -5.7671 -5.7668 -5.7668 -5.7615 -5.7615 -5.7614 -5.7614 -2.9853 -2.9853 -2.8904 -2.8904 -2.5572 -2.5572 -2.4361 -2.4361 2.5733 2.5733 2.8155 2.8155 4.6191 4.6191 5.1785 5.1785 6.9328 6.9328 6.9709 6.9709 6.9910 6.9910 7.0272 7.0272 7.2276 7.2276 7.4288 7.4288 7.4811 7.4811 7.5076 7.5076 7.5630 7.5630 7.9861 7.9861 9.4192 9.4192 9.7360 9.7360 9.9114 9.9114 9.9520 9.9520 10.8881 10.8881 10.9920 10.9920 11.1043 11.1043 11.1272 11.1272 11.2777 11.2777 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.0000 ( 7738 PWs) bands (ev): -26.9080 -26.9080 -26.9080 -26.9080 -9.7618 -9.7618 -9.7617 -9.7617 -8.6914 -8.6914 -8.6912 -8.6912 -8.5649 -8.5649 -8.5649 -8.5649 -6.8433 -6.8433 -6.8421 -6.8421 -6.7648 -6.7648 -6.7645 -6.7645 -6.7512 -6.7512 -6.7501 -6.7501 -6.7309 -6.7309 -6.7295 -6.7295 -6.0028 -6.0028 -6.0008 -6.0008 -5.9750 -5.9750 -5.9736 -5.9736 -5.9296 -5.9296 -5.9291 -5.9291 -5.8741 -5.8741 -5.8734 -5.8734 -5.7844 -5.7844 -5.7825 -5.7825 -5.7353 -5.7353 -5.7350 -5.7350 -2.5901 -2.5901 -2.3791 -2.3791 -2.3516 -2.3516 -2.1102 -2.1102 2.7360 2.7360 2.9314 2.9314 4.5051 4.5051 4.6584 4.6584 5.3549 5.3549 5.5408 5.5408 5.7626 5.7626 6.5882 6.5882 6.6175 6.6175 6.7292 6.7292 6.8572 6.8572 7.0276 7.0276 7.2764 7.2764 7.8898 7.8898 9.8499 9.8499 9.9718 9.9718 10.1936 10.1936 10.5539 10.5539 10.6084 10.6084 11.0093 11.0093 11.4383 11.4383 11.6392 11.6392 11.7786 11.7787 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309 0.0766 ( 7716 PWs) bands (ev): -26.9080 -26.9080 -26.9080 -26.9080 -9.7618 -9.7618 -9.7617 -9.7617 -8.6913 -8.6913 -8.6912 -8.6912 -8.5649 -8.5649 -8.5649 -8.5649 -6.8430 -6.8430 -6.8424 -6.8424 -6.7647 -6.7647 -6.7645 -6.7645 -6.7509 -6.7509 -6.7504 -6.7504 -6.7305 -6.7305 -6.7299 -6.7299 -6.0023 -6.0023 -6.0013 -6.0013 -5.9746 -5.9746 -5.9739 -5.9739 -5.9294 -5.9294 -5.9292 -5.9292 -5.8739 -5.8739 -5.8735 -5.8735 -5.7839 -5.7839 -5.7830 -5.7830 -5.7352 -5.7352 -5.7351 -5.7351 -2.5615 -2.5615 -2.4815 -2.4815 -2.2418 -2.2418 -2.1465 -2.1465 2.7817 2.7817 2.8791 2.8791 4.5428 4.5428 4.6185 4.6185 5.3872 5.3872 5.4670 5.4670 5.9571 5.9571 6.3378 6.3378 6.6174 6.6174 6.6774 6.6774 6.9181 6.9181 6.9967 6.9967 7.5108 7.5108 7.7886 7.7886 9.8967 9.8967 9.9830 9.9830 10.1815 10.1815 10.2890 10.2890 10.8703 10.8704 11.0890 11.0890 11.5020 11.5020 11.5779 11.5779 11.7767 11.7767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.0000 ( 7748 PWs) bands (ev): -26.8972 -26.8972 -26.8972 -26.8972 -9.8084 -9.8084 -9.8084 -9.8084 -8.7522 -8.7522 -8.7521 -8.7521 -8.6114 -8.6114 -8.6114 -8.6114 -6.8411 -6.8411 -6.8379 -6.8379 -6.7734 -6.7734 -6.7675 -6.7675 -6.7636 -6.7636 -6.7622 -6.7622 -6.7293 -6.7293 -6.7260 -6.7260 -6.0304 -6.0304 -6.0252 -6.0252 -5.9830 -5.9830 -5.9791 -5.9791 -5.9276 -5.9276 -5.9263 -5.9263 -5.8594 -5.8594 -5.8584 -5.8584 -5.7941 -5.7941 -5.7898 -5.7898 -5.7076 -5.7076 -5.7059 -5.7059 -1.7112 -1.7112 -1.5757 -1.5757 -1.5676 -1.5676 -1.4211 -1.4211 2.1379 2.1379 2.2648 2.2648 2.9194 2.9194 3.1701 3.1701 4.8681 4.8681 5.0890 5.0890 5.8554 5.8554 6.0215 6.0215 6.1917 6.1917 6.2179 6.2179 6.2935 6.2935 6.5182 6.5182 6.5569 6.5569 7.2554 7.2554 9.3675 9.3675 9.4930 9.4930 9.6107 9.6107 9.7461 9.7461 10.1792 10.1792 10.6373 10.6373 11.2518 11.2518 11.6091 11.6091 11.7586 11.7586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619 0.0766 ( 7752 PWs) bands (ev): -26.8972 -26.8972 -26.8972 -26.8972 -9.8084 -9.8084 -9.8084 -9.8084 -8.7521 -8.7521 -8.7521 -8.7521 -8.6114 -8.6114 -8.6114 -8.6114 -6.8403 -6.8403 -6.8387 -6.8387 -6.7719 -6.7719 -6.7690 -6.7690 -6.7632 -6.7632 -6.7626 -6.7626 -6.7285 -6.7285 -6.7268 -6.7268 -6.0291 -6.0291 -6.0265 -6.0265 -5.9820 -5.9820 -5.9801 -5.9801 -5.9272 -5.9272 -5.9266 -5.9266 -5.8592 -5.8592 -5.8587 -5.8587 -5.7930 -5.7930 -5.7909 -5.7909 -5.7071 -5.7071 -5.7063 -5.7063 -1.6930 -1.6930 -1.6427 -1.6427 -1.4979 -1.4979 -1.4421 -1.4421 2.1650 2.1650 2.2275 2.2275 2.9843 2.9843 3.1083 3.1083 4.9293 4.9293 5.0399 5.0399 5.8991 5.8991 6.0341 6.0341 6.0584 6.0584 6.1342 6.1342 6.3856 6.3856 6.4839 6.4839 6.7807 6.7807 7.1034 7.1034 9.3918 9.3918 9.4741 9.4741 9.7323 9.7323 9.8499 9.8499 10.0870 10.0870 10.3289 10.3289 11.5450 11.5450 11.6898 11.6898 11.8687 11.8688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7724 PWs) bands (ev): -26.8993 -26.8993 -26.8993 -26.8993 -9.7963 -9.7963 -9.7963 -9.7963 -8.7207 -8.7207 -8.7207 -8.7207 -8.6283 -8.6283 -8.6283 -8.6283 -6.8450 -6.8450 -6.8329 -6.8329 -6.7808 -6.7808 -6.7731 -6.7731 -6.7607 -6.7607 -6.7394 -6.7394 -6.7357 -6.7357 -6.7215 -6.7215 -6.0388 -6.0388 -6.0013 -6.0013 -5.9887 -5.9887 -5.9861 -5.9861 -5.9436 -5.9436 -5.9000 -5.9000 -5.8714 -5.8714 -5.8542 -5.8542 -5.7981 -5.7981 -5.7892 -5.7892 -5.7150 -5.7150 -5.7115 -5.7115 -1.8774 -1.8774 -1.8187 -1.8187 -1.7043 -1.7043 -1.6422 -1.6422 2.5420 2.5420 2.5769 2.5769 3.5553 3.5553 3.5811 3.5811 4.8575 4.8575 5.2496 5.2496 5.5007 5.5007 5.6785 5.6785 5.7340 5.7340 5.7910 5.7910 5.8628 5.8628 6.5462 6.5462 7.1249 7.1249 7.2555 7.2555 10.0872 10.0872 10.1236 10.1236 10.5366 10.5366 10.6928 10.6928 10.7824 10.7824 11.1960 11.1960 11.2611 11.2611 11.3769 11.3769 11.6589 11.6589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.0766 ( 7729 PWs) bands (ev): -26.8993 -26.8993 -26.8993 -26.8993 -9.7963 -9.7963 -9.7963 -9.7963 -8.7207 -8.7207 -8.7207 -8.7207 -8.6283 -8.6283 -8.6283 -8.6283 -6.8450 -6.8450 -6.8330 -6.8330 -6.7807 -6.7807 -6.7733 -6.7733 -6.7605 -6.7605 -6.7394 -6.7394 -6.7357 -6.7357 -6.7215 -6.7215 -6.0388 -6.0388 -6.0014 -6.0014 -5.9883 -5.9883 -5.9865 -5.9865 -5.9436 -5.9436 -5.9000 -5.9000 -5.8714 -5.8714 -5.8542 -5.8542 -5.7979 -5.7979 -5.7894 -5.7894 -5.7150 -5.7150 -5.7115 -5.7115 -1.8662 -1.8662 -1.8377 -1.8377 -1.6844 -1.6844 -1.6544 -1.6544 2.5504 2.5504 2.5679 2.5679 3.5616 3.5616 3.5749 3.5749 4.9377 4.9377 5.1377 5.1377 5.4651 5.4651 5.5444 5.5444 5.7804 5.7804 5.8491 5.8491 6.0864 6.0864 6.4124 6.4124 7.1566 7.1566 7.2219 7.2219 10.0617 10.0617 10.0861 10.0861 10.6708 10.6708 10.7548 10.7548 10.8977 10.8977 11.1382 11.1382 11.1795 11.1795 11.2679 11.2680 11.7154 11.7154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7764 PWs) bands (ev): -26.8939 -26.8939 -26.8939 -26.8939 -9.8192 -9.8192 -9.8191 -9.8191 -8.7467 -8.7467 -8.7465 -8.7465 -8.6557 -8.6557 -8.6557 -8.6557 -6.8422 -6.8422 -6.8276 -6.8276 -6.7895 -6.7895 -6.7875 -6.7875 -6.7685 -6.7685 -6.7382 -6.7382 -6.7289 -6.7289 -6.7151 -6.7151 -6.0530 -6.0530 -6.0117 -6.0117 -6.0016 -6.0016 -5.9748 -5.9748 -5.9601 -5.9601 -5.8863 -5.8863 -5.8653 -5.8653 -5.8411 -5.8411 -5.8071 -5.8071 -5.7924 -5.7924 -5.7033 -5.7033 -5.7001 -5.7001 -1.3556 -1.3556 -1.2562 -1.2562 -1.2348 -1.2348 -1.1319 -1.1319 1.9483 1.9483 2.0175 2.0175 2.7302 2.7302 2.8654 2.8654 4.6929 4.6929 4.9390 4.9390 5.1098 5.1098 5.3715 5.3715 5.6376 5.6376 5.7206 5.7206 6.1696 6.1696 6.3322 6.3322 6.4297 6.4297 6.7302 6.7302 9.7246 9.7246 10.2184 10.2184 10.2658 10.2658 10.3297 10.3297 10.8240 10.8240 11.0967 11.0967 11.5386 11.5386 11.7218 11.7218 11.7558 11.7558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.0766 ( 7774 PWs) bands (ev): -26.8939 -26.8939 -26.8939 -26.8939 -9.8192 -9.8192 -9.8191 -9.8191 -8.7466 -8.7466 -8.7465 -8.7465 -8.6557 -8.6557 -8.6557 -8.6557 -6.8422 -6.8422 -6.8276 -6.8276 -6.7893 -6.7893 -6.7877 -6.7877 -6.7685 -6.7685 -6.7382 -6.7382 -6.7289 -6.7289 -6.7151 -6.7151 -6.0530 -6.0530 -6.0118 -6.0118 -6.0016 -6.0016 -5.9747 -5.9747 -5.9601 -5.9601 -5.8863 -5.8863 -5.8653 -5.8653 -5.8410 -5.8410 -5.8070 -5.8070 -5.7925 -5.7925 -5.7032 -5.7032 -5.7002 -5.7002 -1.3412 -1.3412 -1.3016 -1.3016 -1.1885 -1.1885 -1.1472 -1.1472 1.9639 1.9639 1.9984 1.9984 2.7651 2.7651 2.8325 2.8325 4.7301 4.7301 4.8594 4.8594 5.1935 5.1935 5.3243 5.3243 5.6597 5.6597 5.7079 5.7079 6.1858 6.1858 6.2492 6.2492 6.5458 6.5458 6.6777 6.6777 9.8005 9.8005 10.0055 10.0055 10.3189 10.3189 10.3948 10.3948 10.9167 10.9167 11.0523 11.0523 11.4859 11.4859 11.5596 11.5596 12.1224 12.1225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.7816 ev ! total energy = -757.70468167 Ry Harris-Foulkes estimate = -757.70468167 Ry estimated scf accuracy < 5.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -232.90798672 Ry hartree contribution = 174.07514201 Ry xc contribution = -239.23565171 Ry ewald contribution = -459.63618525 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file SrxInPx2.save init_run : 1.68s CPU 1.77s WALL ( 1 calls) electrons : 52.87s CPU 53.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.28s CPU 1.31s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 44.94s CPU 45.40s WALL ( 11 calls) sum_band : 6.33s CPU 6.41s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.59s CPU 1.61s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.08s WALL ( 230 calls) cegterg : 43.82s CPU 44.22s WALL ( 110 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.31s WALL ( 110 calls) addusdens : 0.80s CPU 0.80s WALL ( 11 calls) Called by *egterg: h_psi : 22.77s CPU 23.12s WALL ( 553 calls) s_psi : 2.27s CPU 2.31s WALL ( 553 calls) g_psi : 0.03s CPU 0.03s WALL ( 433 calls) cdiaghg : 15.38s CPU 15.47s WALL ( 533 calls) cegterg:over : 1.81s CPU 1.81s WALL ( 433 calls) cegterg:upda : 1.08s CPU 1.08s WALL ( 433 calls) cegterg:last : 0.43s CPU 0.42s WALL ( 110 calls) cdiaghg:chol : 0.58s CPU 0.62s WALL ( 533 calls) cdiaghg:inve : 0.50s CPU 0.47s WALL ( 533 calls) cdiaghg:para : 1.04s CPU 1.03s WALL ( 1066 calls) Called by h_psi: h_psi:vloc : 17.77s CPU 18.10s WALL ( 553 calls) h_psi:vnl : 4.99s CPU 4.99s WALL ( 553 calls) add_vuspsi : 2.61s CPU 2.60s WALL ( 553 calls) General routines calbec : 3.24s CPU 3.25s WALL ( 663 calls) fft : 0.18s CPU 0.16s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 20.19s CPU 20.55s WALL ( 158104 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 16.17s CPU 16.56s WALL ( 158527 calls) PWSCF : 0m59.82s CPU 1m 2.02s WALL This run was terminated on: 23:16:24 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=