Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:41 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 113 104 28 3975 3512 512 Max 114 105 29 3979 3527 517 Sum 4081 3757 1039 143153 126699 18549 bravais-lattice index = 14 lattice parameter (alat) = 16.5068 a.u. unit-cell volume = 2652.3078 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 217.0000 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)= 16.506757 celldm(2)= 1.000000 celldm(3)= 0.680939 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 0.680939 ) 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 1.468561 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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 Zr 4.00 91.22400 Zr( 1.00) In 13.00 114.81800 In( 1.00) Ag 11.00 107.86820 Ag( 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 ) ( -0.3404694 ) 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 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3404694 ) 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 ) ( -0.3404694 ) 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 ) ( -0.3404694 ) 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 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3404694 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3404694 ) 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 ) ( 0.3404694 ) 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 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3404694 ) 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 ) ( 0.3404694 ) 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 ) ( 0.3404694 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3404694 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3404694 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3671402), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7342804), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3671402), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7342804), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3671402), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7342804), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 143153 G-vectors FFT dimensions: ( 80, 80, 54) Smooth grid: 126699 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.26 Mb ( 880, 168) NL pseudopotentials 2.90 Mb ( 440, 432) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3977) G-vector shells 0.01 Mb ( 1760) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.02 Mb ( 880, 672) Each subspace H/S matrix 0.43 Mb ( 168, 168) Each matrix 2.21 Mb ( 432, 2, 168) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 139.95998, renormalised to 140.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 9.8 secs per-process dynamical memory: 70.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 2.1 total cpu time spent up to now is 29.6 secs total energy = -1107.34869714 Ry Harris-Foulkes estimate = -1108.12752695 Ry estimated scf accuracy < 0.99349588 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 6.7 total cpu time spent up to now is 51.2 secs total energy = -1106.15273169 Ry Harris-Foulkes estimate = -1110.41578340 Ry estimated scf accuracy < 20.62944914 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.10E-04, avg # of iterations = 6.6 total cpu time spent up to now is 72.9 secs total energy = -1107.91827904 Ry Harris-Foulkes estimate = -1108.00850739 Ry estimated scf accuracy < 0.19606499 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-04, avg # of iterations = 3.0 total cpu time spent up to now is 84.1 secs total energy = -1107.95495522 Ry Harris-Foulkes estimate = -1107.96092873 Ry estimated scf accuracy < 0.01490062 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 5.8 total cpu time spent up to now is 102.6 secs total energy = -1107.95812122 Ry Harris-Foulkes estimate = -1107.96553985 Ry estimated scf accuracy < 0.02137906 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 3.0 total cpu time spent up to now is 113.6 secs total energy = -1107.96109698 Ry Harris-Foulkes estimate = -1107.96146513 Ry estimated scf accuracy < 0.00074392 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.31E-07, avg # of iterations = 5.7 total cpu time spent up to now is 130.6 secs total energy = -1107.96144604 Ry Harris-Foulkes estimate = -1107.96150154 Ry estimated scf accuracy < 0.00017557 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-07, avg # of iterations = 2.6 total cpu time spent up to now is 141.0 secs total energy = -1107.96147031 Ry Harris-Foulkes estimate = -1107.96147623 Ry estimated scf accuracy < 0.00001634 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 5.6 total cpu time spent up to now is 157.1 secs total energy = -1107.96147641 Ry Harris-Foulkes estimate = -1107.96147901 Ry estimated scf accuracy < 0.00000653 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-09, avg # of iterations = 2.9 total cpu time spent up to now is 167.5 secs total energy = -1107.96147713 Ry Harris-Foulkes estimate = -1107.96147765 Ry estimated scf accuracy < 0.00000192 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 4.0 total cpu time spent up to now is 179.1 secs total energy = -1107.96147749 Ry Harris-Foulkes estimate = -1107.96147761 Ry estimated scf accuracy < 0.00000090 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.40E-10, avg # of iterations = 1.1 total cpu time spent up to now is 187.8 secs total energy = -1107.96147756 Ry Harris-Foulkes estimate = -1107.96147756 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-11, avg # of iterations = 5.2 total cpu time spent up to now is 206.6 secs total energy = -1107.96147759 Ry Harris-Foulkes estimate = -1107.96147759 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.92E-12, avg # of iterations = 1.1 total cpu time spent up to now is 215.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15883 PWs) bands (ev): -4.2080 -4.2080 -4.2052 -4.2052 -4.2012 -4.2012 -4.1967 -4.1967 -4.1898 -4.1898 -4.1898 -4.1898 -4.1812 -4.1812 -4.1810 -4.1810 -4.1791 -4.1791 -4.1706 -4.1706 -4.1666 -4.1666 -4.1625 -4.1625 -3.3789 -3.3789 -3.3763 -3.3763 -3.3714 -3.3714 -3.3712 -3.3712 -3.3701 -3.3701 -3.3648 -3.3648 -3.3546 -3.3546 -3.3408 -3.3408 -3.3366 -3.3366 -3.3304 -3.3304 -3.3283 -3.3283 -3.3221 -3.3221 -3.3176 -3.3176 -3.3153 -3.3153 -3.3083 -3.3083 -3.3013 -3.3013 -3.2987 -3.2987 -3.2895 -3.2895 2.2196 2.2196 3.8760 3.8760 3.9418 3.9418 4.0394 4.0394 4.2982 4.2982 4.4289 4.4289 4.6430 4.6430 4.6441 4.6441 4.9083 4.9083 5.0368 5.0368 5.1970 5.1970 5.2539 5.2539 5.3850 5.3850 5.5526 5.5526 5.5554 5.5554 5.7458 5.7458 6.0714 6.0714 6.3772 6.3772 7.3697 7.3697 7.4765 7.4765 7.5166 7.5166 7.9794 7.9794 8.0239 8.0239 8.6081 8.6081 8.6441 8.6441 8.8824 8.8824 8.9366 8.9366 9.0320 9.0320 9.0427 9.0427 9.0543 9.0543 9.1394 9.1394 9.2844 9.2844 9.3833 9.3833 9.4219 9.4219 9.4484 9.4484 9.4928 9.4928 9.6240 9.6240 9.6388 9.6388 9.7277 9.7277 10.0292 10.0292 10.0506 10.0506 10.1494 10.1494 10.1742 10.1742 10.3036 10.3036 10.4112 10.4112 10.7789 10.7789 10.7983 10.7983 11.3485 11.3485 11.5025 11.5025 11.5299 11.5299 12.0665 12.0665 12.1181 12.1181 12.2331 12.2331 12.2430 12.2430 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8983 0.8983 0.6472 0.6472 0.0013 0.0013 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3671 ( 15805 PWs) bands (ev): -4.2053 -4.2053 -4.2051 -4.2051 -4.2007 -4.2007 -4.1954 -4.1954 -4.1929 -4.1929 -4.1915 -4.1915 -4.1827 -4.1827 -4.1756 -4.1756 -4.1748 -4.1748 -4.1711 -4.1711 -4.1658 -4.1658 -4.1645 -4.1645 -3.3756 -3.3756 -3.3747 -3.3747 -3.3700 -3.3700 -3.3692 -3.3692 -3.3632 -3.3632 -3.3622 -3.3622 -3.3543 -3.3543 -3.3437 -3.3437 -3.3408 -3.3408 -3.3296 -3.3296 -3.3279 -3.3279 -3.3277 -3.3277 -3.3186 -3.3186 -3.3124 -3.3124 -3.3064 -3.3064 -3.3014 -3.3014 -3.2981 -3.2981 -3.2950 -3.2950 2.5320 2.5320 4.0536 4.0536 4.1262 4.1262 4.2887 4.2887 4.4246 4.4246 4.5200 4.5200 4.5636 4.5636 4.7260 4.7260 4.7263 4.7263 4.8952 4.8952 5.0800 5.0800 5.1516 5.1516 5.3843 5.3843 5.4735 5.4735 5.4937 5.4937 5.6276 5.6276 6.1707 6.1707 6.7372 6.7372 6.9883 6.9883 6.9961 6.9961 7.5053 7.5053 7.7601 7.7601 7.7875 7.7875 8.0288 8.0288 8.6761 8.6761 8.7936 8.7936 8.8105 8.8105 8.8123 8.8123 8.9111 8.9111 9.1912 9.1912 9.2411 9.2411 9.2559 9.2559 9.2583 9.2583 9.2886 9.2886 9.6794 9.6794 9.7733 9.7733 9.7951 9.7951 10.0483 10.0483 10.0498 10.0498 10.0676 10.0676 10.2363 10.2363 10.3401 10.3401 10.3580 10.3580 10.4745 10.4745 10.8027 10.8027 10.8029 10.8029 10.9067 10.9067 10.9515 10.9515 11.7001 11.7001 11.7639 11.7639 11.8448 11.8448 12.0700 12.0700 12.0788 12.0788 12.2297 12.2298 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 1.0000 1.0000 0.6852 0.6852 0.6597 0.6597 0.3449 0.3449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7343 ( 15794 PWs) bands (ev): -4.2005 -4.2005 -4.2005 -4.2005 -4.1978 -4.1978 -4.1978 -4.1978 -4.1975 -4.1975 -4.1975 -4.1975 -4.1760 -4.1760 -4.1760 -4.1760 -4.1697 -4.1697 -4.1697 -4.1697 -4.1689 -4.1689 -4.1689 -4.1689 -3.3704 -3.3704 -3.3704 -3.3704 -3.3626 -3.3626 -3.3626 -3.3626 -3.3617 -3.3617 -3.3617 -3.3617 -3.3452 -3.3452 -3.3452 -3.3452 -3.3443 -3.3443 -3.3443 -3.3443 -3.3408 -3.3408 -3.3408 -3.3408 -3.3070 -3.3070 -3.3070 -3.3070 -3.3019 -3.3019 -3.3019 -3.3019 -3.2998 -3.2998 -3.2998 -3.2998 3.4021 3.4021 3.4021 3.4021 4.4355 4.4355 4.4355 4.4355 4.4997 4.4997 4.4997 4.4997 4.7199 4.7199 4.7199 4.7199 4.8303 4.8303 4.8303 4.8303 5.1269 5.1269 5.1269 5.1269 5.3115 5.3115 5.3115 5.3115 5.4204 5.4204 5.4204 5.4204 6.5562 6.5562 6.5562 6.5562 7.0320 7.0320 7.0320 7.0320 7.0320 7.0320 7.0320 7.0320 7.6336 7.6336 7.6336 7.6336 8.7047 8.7047 8.7047 8.7047 8.7762 8.7762 8.7762 8.7762 9.0052 9.0052 9.0052 9.0052 9.5828 9.5828 9.5828 9.5828 9.5887 9.5887 9.5887 9.5887 9.7914 9.7914 9.7914 9.7914 9.8033 9.8033 9.8033 9.8033 9.8869 9.8869 9.8869 9.8869 10.5635 10.5635 10.5635 10.5635 10.6816 10.6816 10.6816 10.6816 10.7040 10.7040 10.7040 10.7040 10.9422 10.9422 10.9422 10.9422 12.0259 12.0259 12.0259 12.0259 12.2529 12.2529 12.2529 12.2529 12.3042 12.3042 12.3042 12.3042 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 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15864 PWs) bands (ev): -4.2058 -4.2058 -4.2036 -4.2036 -4.2013 -4.2013 -4.1949 -4.1949 -4.1919 -4.1919 -4.1893 -4.1893 -4.1845 -4.1845 -4.1793 -4.1793 -4.1770 -4.1770 -4.1712 -4.1712 -4.1682 -4.1682 -4.1637 -4.1637 -3.3764 -3.3764 -3.3749 -3.3749 -3.3724 -3.3724 -3.3708 -3.3708 -3.3665 -3.3665 -3.3655 -3.3655 -3.3522 -3.3522 -3.3450 -3.3450 -3.3364 -3.3364 -3.3315 -3.3315 -3.3273 -3.3273 -3.3232 -3.3232 -3.3160 -3.3160 -3.3120 -3.3120 -3.3097 -3.3097 -3.3028 -3.3028 -3.2995 -3.2995 -3.2932 -3.2932 2.5583 2.5583 3.4262 3.4262 3.9163 3.9163 4.0183 4.0183 4.1549 4.1549 4.2304 4.2304 4.4676 4.4676 4.6565 4.6565 4.8854 4.8854 4.9158 4.9158 5.1952 5.1952 5.2259 5.2259 5.5423 5.5423 5.5641 5.5641 5.7231 5.7231 5.8661 5.8661 6.2872 6.2872 6.8280 6.8280 7.4546 7.4546 7.5064 7.5064 7.7921 7.7921 8.0934 8.0934 8.1059 8.1059 8.3716 8.3716 8.4379 8.4379 8.4976 8.4976 8.6120 8.6120 8.9784 8.9784 9.0378 9.0378 9.1094 9.1094 9.2015 9.2015 9.4412 9.4412 9.4666 9.4666 9.5387 9.5387 9.5910 9.5910 9.6199 9.6199 9.6293 9.6293 9.7147 9.7147 9.7402 9.7402 9.7543 9.7543 9.9702 9.9702 10.0796 10.0796 10.2400 10.2400 10.3503 10.3503 10.3699 10.3699 10.4278 10.4278 11.1857 11.1857 11.5058 11.5058 11.5565 11.5565 11.7160 11.7160 11.8812 11.8812 12.0750 12.0750 12.1643 12.1643 12.2189 12.2190 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9985 0.9985 0.1783 0.1783 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3671 ( 15836 PWs) bands (ev): -4.2058 -4.2058 -4.2038 -4.2038 -4.2006 -4.2006 -4.1960 -4.1960 -4.1934 -4.1934 -4.1912 -4.1912 -4.1821 -4.1821 -4.1770 -4.1770 -4.1740 -4.1740 -4.1699 -4.1699 -4.1677 -4.1677 -4.1643 -4.1643 -3.3766 -3.3766 -3.3721 -3.3721 -3.3700 -3.3700 -3.3678 -3.3678 -3.3652 -3.3652 -3.3601 -3.3601 -3.3552 -3.3552 -3.3484 -3.3484 -3.3411 -3.3411 -3.3282 -3.3282 -3.3278 -3.3278 -3.3265 -3.3265 -3.3158 -3.3158 -3.3130 -3.3130 -3.3062 -3.3062 -3.3013 -3.3013 -3.2986 -3.2986 -3.2968 -3.2968 2.8569 2.8569 3.6748 3.6748 4.0955 4.0955 4.2550 4.2550 4.2751 4.2751 4.3185 4.3185 4.5672 4.5672 4.6925 4.6925 4.7528 4.7528 4.8729 4.8729 5.1576 5.1576 5.2259 5.2259 5.3723 5.3723 5.4522 5.4522 5.5011 5.5011 5.6100 5.6100 6.0529 6.0529 6.8324 6.8324 6.9917 6.9917 7.1786 7.1786 7.7063 7.7063 7.7621 7.7621 8.1622 8.1622 8.3311 8.3311 8.5364 8.5364 8.6693 8.6693 8.8681 8.8681 8.9323 8.9323 9.0582 9.0582 9.1096 9.1096 9.1780 9.1780 9.3505 9.3505 9.4042 9.4042 9.5263 9.5263 9.5744 9.5744 9.6273 9.6273 9.6527 9.6527 9.9165 9.9165 10.0396 10.0396 10.0547 10.0547 10.1592 10.1592 10.2601 10.2601 10.4449 10.4449 10.5416 10.5416 10.6040 10.6040 10.8237 10.8237 10.9033 10.9033 11.3661 11.3661 11.4114 11.4114 11.4406 11.4406 11.8538 11.8538 11.9497 11.9497 12.0271 12.0271 12.1161 12.1161 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 1.0000 1.0000 1.0000 1.0000 0.8045 0.8045 0.5748 0.5748 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7343 ( 15848 PWs) bands (ev): -4.2025 -4.2025 -4.2020 -4.2020 -4.2003 -4.2003 -4.1994 -4.1994 -4.1952 -4.1952 -4.1948 -4.1948 -4.1759 -4.1759 -4.1758 -4.1758 -4.1704 -4.1704 -4.1699 -4.1699 -4.1681 -4.1681 -4.1676 -4.1676 -3.3699 -3.3699 -3.3690 -3.3690 -3.3664 -3.3664 -3.3655 -3.3655 -3.3620 -3.3620 -3.3616 -3.3616 -3.3508 -3.3508 -3.3498 -3.3498 -3.3425 -3.3425 -3.3419 -3.3419 -3.3372 -3.3372 -3.3371 -3.3371 -3.3059 -3.3059 -3.3056 -3.3056 -3.3032 -3.3032 -3.3024 -3.3024 -3.2986 -3.2986 -3.2982 -3.2982 3.6625 3.6625 3.6630 3.6630 4.2387 4.2387 4.2472 4.2472 4.4103 4.4103 4.4174 4.4174 4.6705 4.6705 4.7071 4.7071 4.7939 4.7939 4.8360 4.8360 5.1131 5.1131 5.1203 5.1203 5.2592 5.2592 5.2647 5.2647 5.3391 5.3391 5.3621 5.3621 6.0459 6.0459 6.0502 6.0502 6.8944 6.8944 6.8975 6.8975 7.8241 7.8241 7.8309 7.8309 8.2848 8.2848 8.3102 8.3102 8.4939 8.4939 8.5557 8.5557 8.8211 8.8211 8.8583 8.8583 9.1385 9.1385 9.1402 9.1402 9.2930 9.2930 9.3013 9.3013 9.5878 9.5878 9.5903 9.5903 9.6652 9.6652 9.6780 9.6780 9.8840 9.8840 9.8861 9.8861 10.0193 10.0193 10.0243 10.0243 10.3353 10.3353 10.3385 10.3385 10.6407 10.6407 10.6474 10.6474 11.0527 11.0527 11.0607 11.0607 11.1196 11.1196 11.1396 11.1396 11.6282 11.6282 11.6317 11.6317 11.8761 11.8761 11.8878 11.8878 11.9652 11.9652 11.9958 11.9958 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 1.0000 1.0000 1.0000 1.0000 0.9481 0.9481 0.9267 0.9267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15804 PWs) bands (ev): -4.2051 -4.2051 -4.2033 -4.2033 -4.1995 -4.1995 -4.1946 -4.1946 -4.1931 -4.1931 -4.1894 -4.1894 -4.1862 -4.1862 -4.1761 -4.1761 -4.1739 -4.1739 -4.1726 -4.1726 -4.1679 -4.1679 -4.1674 -4.1674 -3.3758 -3.3758 -3.3747 -3.3747 -3.3703 -3.3703 -3.3702 -3.3702 -3.3687 -3.3687 -3.3627 -3.3627 -3.3546 -3.3546 -3.3414 -3.3414 -3.3376 -3.3376 -3.3327 -3.3327 -3.3259 -3.3259 -3.3211 -3.3211 -3.3174 -3.3174 -3.3134 -3.3134 -3.3084 -3.3084 -3.3027 -3.3027 -3.3000 -3.3000 -3.2956 -3.2956 3.1221 3.1221 3.1257 3.1257 3.2976 3.2976 4.0576 4.0576 4.1748 4.1748 4.2426 4.2426 4.4927 4.4927 4.5749 4.5749 4.7965 4.7965 4.9013 4.9013 5.2001 5.2001 5.5366 5.5366 5.5643 5.5643 5.6243 5.6243 5.7989 5.7989 5.8109 5.8109 6.3792 6.3792 7.1286 7.1286 7.1349 7.1349 7.6631 7.6631 7.7154 7.7154 7.7608 7.7608 8.3012 8.3012 8.3758 8.3758 8.5085 8.5085 8.6154 8.6154 8.9146 8.9146 8.9286 8.9286 8.9725 8.9725 9.0483 9.0483 9.1468 9.1468 9.1823 9.1823 9.4063 9.4063 9.5121 9.5121 9.5233 9.5233 9.6478 9.6478 9.6688 9.6688 9.7002 9.7002 9.8825 9.8825 9.8972 9.8972 10.0159 10.0159 10.0302 10.0302 10.0397 10.0397 10.0480 10.0480 10.4806 10.4806 11.0889 11.0889 11.1313 11.1313 11.3776 11.3776 11.4164 11.4164 11.8101 11.8101 11.8801 11.8801 11.9377 11.9377 11.9897 11.9897 12.0979 12.0979 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9591 0.9591 0.8916 0.8916 0.8030 0.8030 0.6899 0.6899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3671 ( 15819 PWs) bands (ev): -4.2056 -4.2056 -4.2045 -4.2045 -4.1985 -4.1985 -4.1961 -4.1961 -4.1957 -4.1957 -4.1896 -4.1896 -4.1837 -4.1837 -4.1752 -4.1752 -4.1720 -4.1720 -4.1714 -4.1714 -4.1666 -4.1666 -4.1666 -4.1666 -3.3763 -3.3763 -3.3712 -3.3712 -3.3697 -3.3697 -3.3685 -3.3685 -3.3647 -3.3647 -3.3597 -3.3597 -3.3580 -3.3580 -3.3472 -3.3472 -3.3404 -3.3404 -3.3293 -3.3293 -3.3271 -3.3271 -3.3252 -3.3252 -3.3146 -3.3146 -3.3144 -3.3144 -3.3057 -3.3057 -3.3001 -3.3001 -3.2994 -3.2994 -3.2983 -3.2983 3.3858 3.3858 3.3888 3.3888 3.5765 3.5765 4.2425 4.2425 4.2926 4.2926 4.3081 4.3081 4.5620 4.5620 4.6181 4.6181 4.8579 4.8579 4.8588 4.8588 5.1588 5.1588 5.3535 5.3535 5.4059 5.4059 5.4246 5.4246 5.5661 5.5661 5.6140 5.6140 6.0225 6.0225 6.9246 6.9246 7.0072 7.0072 7.0362 7.0362 7.6095 7.6095 7.6504 7.6504 8.5708 8.5708 8.6265 8.6265 8.7459 8.7459 8.7486 8.7486 8.9227 8.9227 8.9447 8.9447 8.9690 8.9690 8.9892 8.9892 9.0282 9.0282 9.2565 9.2565 9.5054 9.5054 9.5423 9.5423 9.6248 9.6248 9.7077 9.7077 9.7375 9.7375 9.7927 9.7927 9.7992 9.7992 10.1609 10.1609 10.1664 10.1664 10.2618 10.2618 10.4190 10.4190 10.4283 10.4283 10.7352 10.7352 10.7471 10.7471 10.7822 10.7822 11.4149 11.4149 11.5501 11.5501 11.5855 11.5855 11.6121 11.6121 11.9126 11.9126 11.9750 11.9750 12.1696 12.1697 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7343 ( 15810 PWs) bands (ev): -4.2027 -4.2027 -4.2027 -4.2027 -4.2005 -4.2005 -4.2005 -4.2005 -4.1941 -4.1941 -4.1941 -4.1941 -4.1764 -4.1764 -4.1764 -4.1764 -4.1689 -4.1689 -4.1689 -4.1689 -4.1680 -4.1680 -4.1680 -4.1680 -3.3678 -3.3678 -3.3678 -3.3678 -3.3671 -3.3671 -3.3671 -3.3671 -3.3637 -3.3637 -3.3637 -3.3637 -3.3511 -3.3511 -3.3511 -3.3511 -3.3413 -3.3413 -3.3413 -3.3413 -3.3356 -3.3356 -3.3356 -3.3356 -3.3060 -3.3060 -3.3060 -3.3060 -3.3022 -3.3022 -3.3022 -3.3022 -3.2978 -3.2978 -3.2978 -3.2978 4.0265 4.0265 4.0265 4.0265 4.0395 4.0395 4.0395 4.0395 4.2296 4.2296 4.2296 4.2296 4.6894 4.6894 4.6894 4.6894 4.7576 4.7576 4.7576 4.7576 5.1187 5.1187 5.1187 5.1187 5.2735 5.2735 5.2735 5.2735 5.2785 5.2785 5.2785 5.2785 5.9283 5.9283 5.9283 5.9283 7.3426 7.3426 7.3426 7.3426 7.3898 7.3898 7.3898 7.3898 8.7732 8.7732 8.7732 8.7732 8.8438 8.8438 8.8438 8.8438 8.8639 8.8639 8.8639 8.8639 8.9216 8.9216 8.9216 8.9216 9.3429 9.3429 9.3429 9.3429 9.3700 9.3700 9.3700 9.3700 9.7624 9.7624 9.7624 9.7624 10.0246 10.0246 10.0246 10.0246 10.0309 10.0309 10.0309 10.0309 10.0693 10.0693 10.0693 10.0693 10.8690 10.8690 10.8690 10.8690 10.8789 10.8789 10.8789 10.8789 11.2040 11.2040 11.2040 11.2040 11.7279 11.7279 11.7279 11.7279 11.7537 11.7537 11.7537 11.7537 11.7585 11.7585 11.7585 11.7585 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 0.9254 0.9254 0.9254 0.9254 0.8865 0.8865 0.8865 0.8865 0.3164 0.3164 0.3164 0.3164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.0588 ev ! total energy = -1107.96147758 Ry Harris-Foulkes estimate = -1107.96147759 Ry estimated scf accuracy < 3.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -310.02500310 Ry hartree contribution = 274.83929248 Ry xc contribution = -386.76587860 Ry ewald contribution = -686.00805914 Ry smearing contrib. (-TS) = -0.00182923 Ry convergence has been achieved in 14 iterations Writing output data file Zr5In3Ag.save init_run : 6.69s CPU 7.02s WALL ( 1 calls) electrons : 202.20s CPU 205.53s WALL ( 1 calls) Called by init_run: wfcinit : 5.96s CPU 6.17s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 178.74s CPU 179.98s WALL ( 15 calls) sum_band : 20.84s CPU 21.92s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.12s CPU 0.12s WALL ( 15 calls) newd : 2.41s CPU 3.44s WALL ( 15 calls) mix_rho : 0.14s CPU 0.14s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.51s WALL ( 279 calls) cegterg : 170.47s CPU 171.63s WALL ( 135 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.42s WALL ( 135 calls) addusdens : 1.14s CPU 2.08s WALL ( 15 calls) Called by *egterg: h_psi : 99.61s CPU 100.17s WALL ( 660 calls) s_psi : 10.86s CPU 10.80s WALL ( 660 calls) g_psi : 0.23s CPU 0.24s WALL ( 516 calls) cdiaghg : 38.90s CPU 39.41s WALL ( 642 calls) cegterg:over : 9.08s CPU 9.15s WALL ( 516 calls) cegterg:upda : 8.42s CPU 8.43s WALL ( 516 calls) cegterg:last : 3.36s CPU 3.36s WALL ( 143 calls) cdiaghg:chol : 2.62s CPU 2.65s WALL ( 642 calls) cdiaghg:inve : 2.01s CPU 2.01s WALL ( 642 calls) cdiaghg:para : 3.68s CPU 3.74s WALL ( 1284 calls) Called by h_psi: h_psi:vloc : 78.50s CPU 79.03s WALL ( 660 calls) h_psi:vnl : 20.34s CPU 20.47s WALL ( 660 calls) add_vuspsi : 10.31s CPU 10.34s WALL ( 660 calls) General routines calbec : 13.44s CPU 13.53s WALL ( 795 calls) fft : 0.33s CPU 0.33s WALL ( 459 calls) ffts : 0.06s CPU 0.06s WALL ( 120 calls) fftw : 87.10s CPU 87.69s WALL ( 307728 calls) interpolate : 0.14s CPU 0.13s WALL ( 120 calls) Parallel routines fft_scatter : 23.82s CPU 23.87s WALL ( 308307 calls) PWSCF : 3m34.02s CPU 3m39.72s WALL This run was terminated on: 19:17:20 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=