Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:48 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 123 101 28 4511 3382 497 Max 124 102 30 4514 3400 499 Sum 4429 3667 1027 162403 122013 17925 bravais-lattice index = 14 lattice parameter (alat) = 16.2961 a.u. unit-cell volume = 2555.8225 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 242.0000 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)= 16.296052 celldm(2)= 1.000000 celldm(3)= 0.681950 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 0.681950 ) 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 1.466382 ) 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 Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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) Sb 5.00 121.76000 Sb( 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 ) ( 0.3409752 ) 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 0.3665955), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7331911), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3665955), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7331911), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3665955), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7331911), 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: 162403 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 122013 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.43 Mb ( 852, 110) NL pseudopotentials 2.81 Mb ( 426, 432) Each V/rho on FFT grid 0.20 Mb ( 13122) Each G-vector array 0.03 Mb ( 4513) G-vector shells 0.02 Mb ( 2021) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.72 Mb ( 852, 440) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 1.45 Mb ( 432, 2, 110) Arrays for rho mixing 1.60 Mb ( 13122, 8) Initial potential from superposition of free atoms starting charge 91.97406, renormalised to 92.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 8.0 secs per-process dynamical memory: 62.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.55E-04, avg # of iterations = 2.7 total cpu time spent up to now is 22.7 secs total energy = -386.41472401 Ry Harris-Foulkes estimate = -386.99414940 Ry estimated scf accuracy < 0.75323443 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-04, avg # of iterations = 6.1 total cpu time spent up to now is 34.9 secs total energy = -385.71889381 Ry Harris-Foulkes estimate = -388.46591457 Ry estimated scf accuracy < 11.73901893 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-04, avg # of iterations = 6.0 total cpu time spent up to now is 46.8 secs total energy = -386.85169123 Ry Harris-Foulkes estimate = -386.88985117 Ry estimated scf accuracy < 0.07275991 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.91E-05, avg # of iterations = 6.0 total cpu time spent up to now is 57.6 secs total energy = -386.88291107 Ry Harris-Foulkes estimate = -386.88814747 Ry estimated scf accuracy < 0.01247102 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.36E-05, avg # of iterations = 8.7 total cpu time spent up to now is 70.4 secs total energy = -386.88471047 Ry Harris-Foulkes estimate = -386.88866371 Ry estimated scf accuracy < 0.01222525 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-05, avg # of iterations = 2.7 total cpu time spent up to now is 77.3 secs total energy = -386.88640058 Ry Harris-Foulkes estimate = -386.88665994 Ry estimated scf accuracy < 0.00098624 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 1.07E-06, avg # of iterations = 9.6 total cpu time spent up to now is 90.7 secs total energy = -386.88672084 Ry Harris-Foulkes estimate = -386.88676137 Ry estimated scf accuracy < 0.00011947 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-07, avg # of iterations = 5.1 total cpu time spent up to now is 99.7 secs total energy = -386.88675388 Ry Harris-Foulkes estimate = -386.88675861 Ry estimated scf accuracy < 0.00001847 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-08, avg # of iterations = 4.8 total cpu time spent up to now is 108.0 secs total energy = -386.88675720 Ry Harris-Foulkes estimate = -386.88675797 Ry estimated scf accuracy < 0.00000284 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-09, avg # of iterations = 4.9 total cpu time spent up to now is 117.8 secs total energy = -386.88675839 Ry Harris-Foulkes estimate = -386.88675851 Ry estimated scf accuracy < 0.00000047 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-10, avg # of iterations = 3.9 total cpu time spent up to now is 125.8 secs total energy = -386.88675849 Ry Harris-Foulkes estimate = -386.88675849 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 6.0 total cpu time spent up to now is 137.8 secs total energy = -386.88675852 Ry Harris-Foulkes estimate = -386.88675852 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-11, avg # of iterations = 3.1 total cpu time spent up to now is 144.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15277 PWs) bands (ev): -1.2097 -1.2097 -0.1784 -0.1784 -0.1768 -0.1768 0.5286 0.5286 0.5356 0.5356 0.8340 0.8340 4.1966 4.1966 4.2995 4.2995 4.4212 4.4212 4.6624 4.6624 4.8320 4.8320 5.0486 5.0486 5.0625 5.0625 5.1498 5.1498 5.1999 5.1999 5.4029 5.4029 5.6041 5.6041 5.6720 5.6720 5.7011 5.7011 5.7606 5.7606 5.7654 5.7654 6.0785 6.0785 6.1647 6.1647 6.2946 6.2946 6.4142 6.4142 7.0642 7.0642 7.0978 7.0978 7.2154 7.2154 7.3216 7.3216 7.6819 7.6819 7.7520 7.7520 7.7574 7.7574 8.1874 8.1874 8.1901 8.1901 8.1933 8.1933 8.4973 8.4973 8.9274 8.9274 8.9327 8.9327 8.9734 8.9734 9.1844 9.1844 9.2116 9.2116 9.2624 9.2624 9.3690 9.3690 9.8606 9.8606 9.8682 9.8682 9.8967 9.8967 9.9011 9.9011 9.9738 9.9738 10.8084 10.8084 10.8617 10.8617 11.1431 11.1431 11.4769 11.4769 11.5746 11.5746 11.7101 11.7107 11.7152 11.7152 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 0.0000 0.0000 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 0.3666 ( 15259 PWs) bands (ev): -0.9560 -0.9560 -0.0223 -0.0223 -0.0201 -0.0201 0.4806 0.4806 0.5110 0.5110 0.5174 0.5174 4.4242 4.4242 4.4766 4.4766 4.5369 4.5369 4.8282 4.8282 4.9429 4.9429 4.9602 4.9602 5.0512 5.0512 5.1162 5.1162 5.1667 5.1667 5.2805 5.2805 5.3018 5.3018 5.3977 5.3977 5.5639 5.5639 5.6777 5.6777 5.6920 5.6920 5.9070 5.9070 6.0178 6.0178 6.6567 6.6567 6.6900 6.6900 6.7300 6.7300 6.8740 6.8740 6.9224 6.9224 7.3175 7.3175 7.4493 7.4493 7.6377 7.6377 7.7528 7.7528 7.7749 7.7749 7.7896 7.7896 8.5075 8.5075 8.5160 8.5160 8.9956 8.9956 9.0024 9.0024 9.2217 9.2217 9.2313 9.2313 9.3290 9.3290 9.4120 9.4120 9.5969 9.5969 10.0085 10.0085 10.0112 10.0112 10.0629 10.0629 10.1085 10.1085 10.3081 10.3081 10.9470 10.9470 11.0234 11.0234 11.1314 11.1314 11.4268 11.4268 11.4585 11.4586 11.4692 11.4692 11.6832 11.6834 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 0.3867 0.3867 0.0000 0.0000 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 0.0000-0.7332 ( 15266 PWs) bands (ev): -0.2877 -0.2877 -0.2877 -0.2877 0.3127 0.3127 0.3127 0.3127 0.3168 0.3168 0.3168 0.3168 4.6734 4.6734 4.6734 4.6734 4.7168 4.7168 4.7168 4.7168 4.9504 4.9504 4.9504 4.9504 5.1165 5.1165 5.1165 5.1165 5.2535 5.2535 5.2535 5.2535 5.4991 5.4991 5.4991 5.4991 5.5222 5.5222 5.5222 5.5222 5.7488 5.7488 5.7488 5.7488 5.9111 5.9111 5.9111 5.9111 6.4764 6.4764 6.4764 6.4764 6.6837 6.6837 6.6837 6.6837 6.7123 6.7123 6.7123 6.7123 7.9899 7.9899 7.9899 7.9899 7.9968 7.9968 7.9968 7.9968 8.4265 8.4265 8.4265 8.4265 9.0852 9.0852 9.0852 9.0852 9.1107 9.1107 9.1107 9.1107 9.9452 9.9452 9.9452 9.9452 10.1252 10.1252 10.1252 10.1252 10.1564 10.1564 10.1564 10.1564 10.3248 10.3248 10.3248 10.3248 11.4434 11.4434 11.4434 11.4434 11.5015 11.5015 11.5015 11.5015 11.5606 11.5606 11.5606 11.5607 11.8436 11.8444 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 0.1557 0.1557 0.1557 0.1557 0.0000 0.0000 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 ( 15290 PWs) bands (ev): -0.9852 -0.9852 -0.4344 -0.4344 -0.2298 -0.2298 0.4528 0.4528 0.6018 0.6018 0.8126 0.8126 4.1263 4.1263 4.3276 4.3276 4.5590 4.5590 4.7834 4.7834 4.8409 4.8409 5.0774 5.0774 5.0916 5.0916 5.1634 5.1634 5.2406 5.2406 5.3985 5.3985 5.5818 5.5818 5.6414 5.6414 5.7680 5.7680 5.8235 5.8235 6.0534 6.0534 6.1208 6.1208 6.1667 6.1667 6.2468 6.2468 6.4639 6.4639 6.6114 6.6114 6.7465 6.7465 7.2450 7.2450 7.3188 7.3188 7.5217 7.5217 7.7710 7.7710 7.8522 7.8522 7.9459 7.9459 8.1029 8.1029 8.5831 8.5831 8.7045 8.7045 8.7446 8.7446 8.9010 8.9010 8.9777 8.9777 9.0763 9.0763 9.1265 9.1265 9.2180 9.2180 9.2956 9.2956 9.6701 9.6701 9.8451 9.8451 10.0219 10.0219 10.2209 10.2209 10.7534 10.7534 10.8325 10.8325 10.8787 10.8787 11.0154 11.0154 11.4675 11.4676 11.4907 11.4907 11.6256 11.6257 11.6859 11.6860 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 0.9974 0.9974 0.0000 0.0000 0.0000 0.0000 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 0.3666 ( 15268 PWs) bands (ev): -0.7461 -0.7461 -0.2463 -0.2463 -0.0757 -0.0757 0.4448 0.4448 0.5038 0.5038 0.5632 0.5632 4.3283 4.3283 4.4704 4.4704 4.6116 4.6116 4.6267 4.6267 4.7151 4.7151 4.9268 4.9268 5.0276 5.0276 5.0740 5.0740 5.1636 5.1636 5.2958 5.2958 5.4268 5.4268 5.5078 5.5078 5.5783 5.5783 5.7410 5.7410 6.0657 6.0657 6.1439 6.1439 6.2413 6.2413 6.4881 6.4881 6.5487 6.5487 6.7964 6.7964 6.8862 6.8862 7.0000 7.0000 7.1244 7.1244 7.4216 7.4216 7.7133 7.7133 7.8142 7.8142 7.9514 7.9514 8.0397 8.0397 8.1522 8.1522 8.4912 8.4912 8.8604 8.8604 8.8731 8.8731 9.2227 9.2227 9.3032 9.3032 9.5044 9.5044 9.6189 9.6189 9.6827 9.6827 9.7960 9.7960 9.8362 9.8362 10.0252 10.0252 10.3635 10.3635 10.5453 10.5453 10.6978 10.6978 10.7309 10.7309 10.9262 10.9262 11.2738 11.2739 11.2988 11.2988 11.5700 11.5700 11.6655 11.6655 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 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7332 ( 15222 PWs) bands (ev): -0.1328 -0.1328 -0.1324 -0.1324 0.1843 0.1843 0.1869 0.1869 0.2678 0.2678 0.2700 0.2700 4.5468 4.5468 4.5510 4.5510 4.6649 4.6649 4.6680 4.6680 4.8179 4.8179 4.8264 4.8264 4.9821 4.9821 5.0164 5.0164 5.1617 5.1617 5.1643 5.1643 5.3778 5.3778 5.3813 5.3813 5.3999 5.3999 5.4165 5.4165 6.0162 6.0162 6.0256 6.0256 6.3729 6.3729 6.4051 6.4051 6.6236 6.6236 6.6606 6.6606 6.8491 6.8491 6.8863 6.8863 7.0696 7.0696 7.1013 7.1013 7.7716 7.7716 7.7879 7.7879 7.9646 7.9646 7.9682 7.9682 8.2957 8.2957 8.3082 8.3082 9.1808 9.1808 9.1850 9.1850 9.2009 9.2009 9.2038 9.2038 9.5754 9.5754 9.5765 9.5765 10.0299 10.0299 10.0444 10.0444 10.3874 10.3874 10.4016 10.4016 10.6148 10.6148 10.6243 10.6243 10.8125 10.8125 10.8174 10.8174 11.2096 11.2096 11.2146 11.2146 11.2302 11.2302 11.2588 11.2588 11.5832 11.5858 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 0.0019 0.0019 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15270 PWs) bands (ev): -0.6779 -0.6779 -0.6762 -0.6762 -0.3487 -0.3487 0.3925 0.3925 0.7328 0.7328 0.7354 0.7354 4.1179 4.1179 4.4701 4.4701 4.5905 4.5905 4.7785 4.7785 4.9340 4.9340 5.0585 5.0585 5.1507 5.1507 5.3011 5.3011 5.3471 5.3471 5.3760 5.3760 5.4457 5.4457 5.4575 5.4575 5.5655 5.5655 5.8194 5.8194 6.0047 6.0047 6.1140 6.1140 6.1737 6.1737 6.2942 6.2942 6.3086 6.3086 6.6688 6.6688 6.9984 6.9984 7.1417 7.1417 7.3442 7.3442 7.6669 7.6669 7.6984 7.6984 8.0074 8.0074 8.0829 8.0829 8.1539 8.1539 8.2000 8.2000 8.5515 8.5515 8.5765 8.5765 8.9100 8.9100 8.9300 8.9300 9.2319 9.2319 9.2390 9.2390 9.3107 9.3107 9.3397 9.3397 9.3437 9.3437 9.9123 9.9123 10.3609 10.3609 10.4048 10.4048 10.6066 10.6066 10.6794 10.6794 11.1588 11.1588 11.2200 11.2200 11.2301 11.2301 11.3386 11.3386 11.4713 11.4713 11.7152 11.7153 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 0.0128 0.0128 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 0.3666 ( 15228 PWs) bands (ev): -0.4626 -0.4626 -0.4610 -0.4610 -0.1836 -0.1836 0.3748 0.3748 0.5692 0.5692 0.5709 0.5709 4.3276 4.3276 4.5586 4.5586 4.5842 4.5842 4.6265 4.6265 4.6742 4.6742 4.7401 4.7401 5.0383 5.0383 5.2067 5.2067 5.2369 5.2369 5.2568 5.2568 5.4198 5.4198 5.5073 5.5073 5.5621 5.5621 5.7171 5.7171 5.7840 5.7840 5.9070 5.9070 6.6818 6.6818 6.6906 6.6906 6.7572 6.7572 6.8898 6.8898 7.0054 7.0054 7.0632 7.0632 7.1284 7.1284 7.3878 7.3878 7.3931 7.3931 7.9030 7.9030 7.9909 7.9909 8.0202 8.0202 8.0699 8.0699 8.6913 8.6913 8.7983 8.7983 8.8171 8.8171 8.9917 8.9917 9.3010 9.3010 9.6326 9.6326 9.6363 9.6363 9.7661 9.7661 9.7761 9.7761 9.9362 9.9362 9.9438 9.9438 10.2893 10.2893 10.5287 10.5287 10.5391 10.5391 10.7452 10.7452 10.8292 10.8292 11.2311 11.2311 11.2663 11.2663 11.5931 11.5931 11.6421 11.6421 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 0.7148 0.7148 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7332 ( 15222 PWs) bands (ev): 0.0699 0.0699 0.0699 0.0699 0.0712 0.0712 0.0712 0.0712 0.1687 0.1687 0.1687 0.1687 4.5527 4.5527 4.5527 4.5527 4.5935 4.5935 4.5935 4.5935 4.7556 4.7556 4.7556 4.7556 4.9543 4.9543 4.9543 4.9543 5.1683 5.1683 5.1683 5.1683 5.3613 5.3613 5.3613 5.3613 5.5485 5.5485 5.5485 5.5485 5.6832 5.6832 5.6832 5.6832 6.7635 6.7635 6.7635 6.7635 6.8445 6.8445 6.8445 6.8445 6.9221 6.9221 6.9221 6.9221 7.4675 7.4675 7.4675 7.4675 7.6755 7.6755 7.6755 7.6755 7.7131 7.7131 7.7131 7.7131 8.3313 8.3313 8.3313 8.3313 9.1955 9.1955 9.1955 9.1955 9.2025 9.2025 9.2025 9.2025 9.3496 9.3496 9.3496 9.3496 10.2402 10.2402 10.2402 10.2402 10.2438 10.2438 10.2438 10.2438 10.4781 10.4781 10.4781 10.4781 11.0458 11.0458 11.0458 11.0458 11.0462 11.0462 11.0462 11.0462 11.1163 11.1163 11.1163 11.1163 11.6252 11.6253 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9893 0.9893 0.9893 0.9893 0.9862 0.9862 0.9862 0.9862 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.3018 ev ! total energy = -386.88675852 Ry Harris-Foulkes estimate = -386.88675852 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.67672826 Ry hartree contribution = 72.20030472 Ry xc contribution = -184.47769239 Ry ewald contribution = -267.93229836 Ry smearing contrib. (-TS) = -0.00034423 Ry convergence has been achieved in 13 iterations Writing output data file Zr5AgSb3.save init_run : 5.25s CPU 5.53s WALL ( 1 calls) electrons : 130.96s CPU 136.58s WALL ( 1 calls) Called by init_run: wfcinit : 4.72s CPU 4.86s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 114.48s CPU 116.93s WALL ( 14 calls) sum_band : 14.01s CPU 15.15s WALL ( 14 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.12s CPU 0.12s WALL ( 14 calls) newd : 2.24s CPU 3.45s WALL ( 14 calls) mix_rho : 0.13s CPU 0.13s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.45s CPU 0.48s WALL ( 261 calls) cegterg : 108.84s CPU 111.13s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.21s CPU 1.22s WALL ( 126 calls) addusdens : 1.27s CPU 2.33s WALL ( 14 calls) Called by *egterg: h_psi : 71.04s CPU 71.59s WALL ( 781 calls) s_psi : 7.56s CPU 7.51s WALL ( 781 calls) g_psi : 0.14s CPU 0.17s WALL ( 646 calls) cdiaghg : 19.28s CPU 19.52s WALL ( 763 calls) cegterg:over : 5.29s CPU 5.30s WALL ( 646 calls) cegterg:upda : 5.28s CPU 5.27s WALL ( 646 calls) cegterg:last : 2.33s CPU 2.29s WALL ( 155 calls) cdiaghg:chol : 1.22s CPU 1.22s WALL ( 763 calls) cdiaghg:inve : 0.88s CPU 0.93s WALL ( 763 calls) cdiaghg:para : 1.69s CPU 1.67s WALL ( 1526 calls) Called by h_psi: h_psi:vloc : 55.81s CPU 56.24s WALL ( 781 calls) h_psi:vnl : 14.93s CPU 15.02s WALL ( 781 calls) add_vuspsi : 7.23s CPU 7.38s WALL ( 781 calls) General routines calbec : 9.94s CPU 9.89s WALL ( 907 calls) fft : 0.28s CPU 0.29s WALL ( 428 calls) ffts : 0.04s CPU 0.06s WALL ( 112 calls) fftw : 60.81s CPU 61.16s WALL ( 213796 calls) interpolate : 0.12s CPU 0.13s WALL ( 112 calls) Parallel routines fft_scatter : 16.41s CPU 16.86s WALL ( 214336 calls) PWSCF : 2m20.34s CPU 2m27.70s WALL This run was terminated on: 19:16:16 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=