Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:23:43 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 81 81 22 3421 3421 484 Max 82 82 23 3426 3426 487 Sum 5875 5875 1597 246477 246477 34917 bravais-lattice index = 14 lattice parameter (alat) = 16.3159 a.u. unit-cell volume = 2550.8101 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 16.315894 celldm(2)= 1.000000 celldm(3)= 0.678133 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 0.678133 ) 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 1.474637 ) 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 Ru read from file: /users/gautes/Pseudo/Ru.rel-pbe-oncvpsp.UPF MD5 check sum: 58833c0d2965a9b0fe5de673113ce18e Pseudo is Norm-conserving, Zval = 16.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1584 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ru 16.00 101.07000 Ru( 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 ) ( 0.3390665 ) 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 0.3686593), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7373185), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3686593), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7373185), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3686593), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7373185), 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: 246477 G-vectors FFT dimensions: ( 96, 96, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.62 Mb ( 872, 122) NL pseudopotentials 2.87 Mb ( 436, 432) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3426) G-vector shells 0.01 Mb ( 1691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.49 Mb ( 872, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.61 Mb ( 432, 2, 122) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 101.97330, renormalised to 102.00000 Starting wfc are 268 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 82.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 19.4 secs total energy = -593.94872220 Ry Harris-Foulkes estimate = -595.14804091 Ry estimated scf accuracy < 1.53664560 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 5.2 total cpu time spent up to now is 36.0 secs total energy = -592.57870356 Ry Harris-Foulkes estimate = -598.64467862 Ry estimated scf accuracy < 28.51493717 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-03, avg # of iterations = 6.0 total cpu time spent up to now is 53.4 secs total energy = -594.63748615 Ry Harris-Foulkes estimate = -595.12369506 Ry estimated scf accuracy < 1.39541550 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-03, avg # of iterations = 3.0 total cpu time spent up to now is 63.7 secs total energy = -594.85839116 Ry Harris-Foulkes estimate = -594.91646718 Ry estimated scf accuracy < 0.13528024 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 5.4 total cpu time spent up to now is 78.5 secs total energy = -594.90248999 Ry Harris-Foulkes estimate = -594.92428284 Ry estimated scf accuracy < 0.10859816 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.1 total cpu time spent up to now is 87.9 secs total energy = -594.90211239 Ry Harris-Foulkes estimate = -594.92142162 Ry estimated scf accuracy < 0.10352699 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 1.4 total cpu time spent up to now is 96.1 secs total energy = -594.91678837 Ry Harris-Foulkes estimate = -594.91982610 Ry estimated scf accuracy < 0.04028738 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 1.8 total cpu time spent up to now is 104.5 secs total energy = -594.91654375 Ry Harris-Foulkes estimate = -594.91815001 Ry estimated scf accuracy < 0.01298362 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 4.7 total cpu time spent up to now is 114.2 secs total energy = -594.91768006 Ry Harris-Foulkes estimate = -594.91769987 Ry estimated scf accuracy < 0.00005667 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 5.56E-08, avg # of iterations = 14.6 total cpu time spent up to now is 142.0 secs total energy = -594.91818214 Ry Harris-Foulkes estimate = -594.91824178 Ry estimated scf accuracy < 0.00017630 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-08, avg # of iterations = 7.9 total cpu time spent up to now is 158.2 secs total energy = -594.91820564 Ry Harris-Foulkes estimate = -594.91821164 Ry estimated scf accuracy < 0.00003163 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 3.8 total cpu time spent up to now is 167.4 secs total energy = -594.91821214 Ry Harris-Foulkes estimate = -594.91821258 Ry estimated scf accuracy < 0.00001886 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 1.2 total cpu time spent up to now is 175.1 secs total energy = -594.91821071 Ry Harris-Foulkes estimate = -594.91821267 Ry estimated scf accuracy < 0.00001920 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-08, avg # of iterations = 1.0 total cpu time spent up to now is 183.1 secs total energy = -594.91821015 Ry Harris-Foulkes estimate = -594.91821124 Ry estimated scf accuracy < 0.00000534 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.24E-09, avg # of iterations = 3.4 total cpu time spent up to now is 192.0 secs total energy = -594.91821027 Ry Harris-Foulkes estimate = -594.91821053 Ry estimated scf accuracy < 0.00000072 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-10, avg # of iterations = 6.6 total cpu time spent up to now is 210.0 secs total energy = -594.91821070 Ry Harris-Foulkes estimate = -594.91821082 Ry estimated scf accuracy < 0.00000062 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-10, avg # of iterations = 1.0 total cpu time spent up to now is 218.3 secs total energy = -594.91821070 Ry Harris-Foulkes estimate = -594.91821073 Ry estimated scf accuracy < 0.00000020 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-10, avg # of iterations = 3.9 total cpu time spent up to now is 228.1 secs total energy = -594.91821070 Ry Harris-Foulkes estimate = -594.91821072 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-11, avg # of iterations = 5.0 total cpu time spent up to now is 244.0 secs total energy = -594.91821072 Ry Harris-Foulkes estimate = -594.91821073 Ry estimated scf accuracy < 0.00000006 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-11, avg # of iterations = 1.1 total cpu time spent up to now is 252.0 secs total energy = -594.91821072 Ry Harris-Foulkes estimate = -594.91821072 Ry estimated scf accuracy < 0.00000001 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-11, avg # of iterations = 4.4 total cpu time spent up to now is 263.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30697 PWs) bands (ev): -60.0806 -60.0806 -60.0592 -60.0592 -32.7249 -32.7249 -32.6673 -32.6673 -29.5987 -29.5987 -29.5609 -29.5609 -29.5351 -29.5351 -29.4185 -29.4185 -0.7358 -0.7358 0.2849 0.2849 0.2865 0.2865 1.1204 1.1204 1.1231 1.1231 1.4017 1.4017 5.0342 5.0342 5.5439 5.5439 6.0224 6.0224 6.0560 6.0560 6.0870 6.0870 6.1499 6.1499 6.2479 6.2479 6.5290 6.5290 6.5407 6.5407 6.6028 6.6028 6.6955 6.6955 6.9075 6.9075 7.7221 7.7221 7.9813 7.9813 8.1074 8.1074 8.1520 8.1520 8.1951 8.1951 8.2695 8.2695 8.3055 8.3055 8.3836 8.3836 8.4019 8.4019 8.4597 8.4597 8.5690 8.5690 8.7130 8.7130 8.7153 8.7153 8.8051 8.8051 8.9397 8.9397 9.5129 9.5129 9.6468 9.6468 9.9982 9.9982 10.0015 10.0015 10.2559 10.2559 10.3311 10.3311 10.3438 10.3438 10.4935 10.4935 10.5932 10.5932 10.6000 10.6000 10.6038 10.6038 10.6709 10.6709 10.7976 10.7976 10.8279 10.8279 10.9402 10.9402 11.0338 11.0338 12.2427 12.2427 12.3285 12.3285 12.3347 12.3347 12.3905 12.3905 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 0.9999 0.9999 0.9999 0.9999 0.9999 0.9999 0.9845 0.9845 0.0057 0.0057 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 k = 0.0000 0.0000 0.3687 ( 30848 PWs) bands (ev): -60.0775 -60.0775 -60.0624 -60.0624 -32.7161 -32.7161 -32.6753 -32.6753 -29.5734 -29.5734 -29.5572 -29.5572 -29.5389 -29.5389 -29.4459 -29.4459 -0.4832 -0.4832 0.4422 0.4422 0.4433 0.4433 1.0019 1.0019 1.0637 1.0637 1.0662 1.0662 5.3460 5.3460 5.5197 5.5197 5.5825 5.5825 5.9012 5.9012 6.0086 6.0086 6.1257 6.1257 6.3110 6.3110 6.5936 6.5936 6.7058 6.7058 7.1700 7.1700 7.2058 7.2058 7.2890 7.2890 7.3697 7.3697 7.5886 7.5886 7.6883 7.6883 7.7038 7.7038 7.7680 7.7680 7.8398 7.8398 8.3738 8.3738 8.4320 8.4320 8.4828 8.4828 8.4967 8.4967 8.5307 8.5307 8.7655 8.7655 8.9682 8.9682 8.9711 8.9711 9.5272 9.5272 9.7688 9.7688 9.7973 9.7973 9.8011 9.8011 9.9346 9.9346 10.0593 10.0593 10.2237 10.2237 10.2650 10.2650 10.4339 10.4339 10.4353 10.4353 10.5098 10.5098 10.7568 10.7568 10.7817 10.7817 10.9448 10.9448 10.9904 10.9904 11.6971 11.6971 11.7481 11.7481 12.0401 12.0401 12.2423 12.2423 12.2553 12.2554 12.3571 12.3573 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 0.1031 0.1031 0.0181 0.0181 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7373 ( 30764 PWs) bands (ev): -60.0699 -60.0699 -60.0699 -60.0699 -32.6952 -32.6952 -32.6952 -32.6952 -29.5481 -29.5481 -29.5481 -29.5481 -29.5106 -29.5106 -29.5106 -29.5106 0.1915 0.1915 0.1915 0.1915 0.8001 0.8001 0.8001 0.8001 0.8008 0.8008 0.8008 0.8008 5.5488 5.5488 5.5488 5.5488 5.6198 5.6198 5.6198 5.6198 6.1773 6.1773 6.1773 6.1773 6.7632 6.7632 6.7632 6.7632 6.9417 6.9417 6.9417 6.9417 7.0924 7.0924 7.0924 7.0924 7.1907 7.1907 7.1907 7.1907 7.5676 7.5676 7.5676 7.5676 7.6612 7.6612 7.6612 7.6612 8.3538 8.3538 8.3538 8.3538 8.5698 8.5698 8.5698 8.5698 8.5960 8.5960 8.5960 8.5960 9.4123 9.4123 9.4123 9.4123 9.4304 9.4304 9.4304 9.4304 9.5331 9.5331 9.5331 9.5331 10.1645 10.1645 10.1645 10.1645 10.2212 10.2212 10.2212 10.2212 10.5547 10.5547 10.5547 10.5547 11.1297 11.1297 11.1297 11.1297 11.1969 11.1969 11.1969 11.1969 11.3005 11.3005 11.3005 11.3005 12.1830 12.1830 12.1831 12.1831 12.2940 12.2941 12.2972 12.2979 12.2984 12.2984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 30842 PWs) bands (ev): -60.0806 -60.0806 -60.0592 -60.0592 -32.7250 -32.7250 -32.6674 -32.6674 -29.5988 -29.5988 -29.5610 -29.5610 -29.5351 -29.5351 -29.4185 -29.4185 -0.5133 -0.5133 0.0336 0.0336 0.2298 0.2298 1.0289 1.0289 1.1848 1.1848 1.4042 1.4042 5.1519 5.1519 5.6615 5.6615 5.7258 5.7258 6.1066 6.1066 6.2133 6.2133 6.3911 6.3911 6.5293 6.5293 6.6282 6.6282 6.6758 6.6758 6.7716 6.7716 6.9121 6.9121 7.0774 7.0774 7.2079 7.2079 7.6463 7.6463 7.7128 7.7128 7.8725 7.8725 7.9828 7.9828 8.0415 8.0415 8.1172 8.1172 8.2601 8.2601 8.3269 8.3269 8.4694 8.4694 8.6917 8.6917 8.8708 8.8708 9.0187 9.0187 9.0846 9.0846 9.1142 9.1142 9.2988 9.2988 9.5014 9.5014 9.5708 9.5708 9.8209 9.8209 9.8879 9.8879 10.0415 10.0415 10.1864 10.1864 10.3898 10.3898 10.6522 10.6522 10.7139 10.7139 10.7309 10.7309 10.8847 10.8847 11.1539 11.1539 11.4681 11.4681 11.7444 11.7444 11.7556 11.7556 11.8834 11.8834 12.1921 12.1921 12.2702 12.2702 12.3172 12.3172 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 0.9960 0.9960 0.7293 0.7293 0.4368 0.4368 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3687 ( 30797 PWs) bands (ev): -60.0775 -60.0775 -60.0624 -60.0624 -32.7160 -32.7160 -32.6753 -32.6753 -29.5734 -29.5734 -29.5572 -29.5572 -29.5389 -29.5389 -29.4459 -29.4459 -0.2751 -0.2751 0.2213 0.2213 0.3828 0.3828 0.9852 0.9852 1.0401 1.0401 1.1088 1.1088 5.1660 5.1660 5.4688 5.4688 5.5258 5.5258 5.6360 5.6360 6.1497 6.1497 6.4652 6.4652 6.6316 6.6316 6.6954 6.6954 6.9758 6.9758 7.0644 7.0644 7.1728 7.1728 7.2642 7.2642 7.3603 7.3603 7.5344 7.5344 7.7352 7.7352 7.7670 7.7670 7.8199 7.8199 8.0604 8.0604 8.1910 8.1910 8.2458 8.2458 8.4597 8.4597 8.4764 8.4764 8.6490 8.6490 8.7870 8.7870 9.0151 9.0151 9.1350 9.1350 9.4199 9.4199 9.5906 9.5906 9.7157 9.7157 9.8349 9.8349 9.9025 9.9025 9.9777 9.9777 10.0678 10.0678 10.1210 10.1210 10.2253 10.2253 10.4718 10.4718 10.6413 10.6413 10.6665 10.6665 10.7746 10.7746 10.9767 10.9767 11.3467 11.3467 11.5331 11.5331 11.6821 11.6821 11.8284 11.8284 11.9845 11.9845 12.1110 12.1111 12.2326 12.2327 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 0.9982 0.9982 0.9888 0.9888 0.0303 0.0303 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7373 ( 30830 PWs) bands (ev): -60.0699 -60.0699 -60.0699 -60.0699 -32.6952 -32.6952 -32.6952 -32.6952 -29.5481 -29.5481 -29.5481 -29.5481 -29.5107 -29.5107 -29.5107 -29.5107 0.3470 0.3470 0.3471 0.3471 0.6673 0.6673 0.6682 0.6682 0.7512 0.7512 0.7519 0.7519 5.3416 5.3416 5.3572 5.3572 5.4772 5.4772 5.4977 5.4977 6.1073 6.1073 6.1090 6.1090 6.7535 6.7535 6.7722 6.7722 6.9778 6.9778 7.0146 7.0146 7.1558 7.1558 7.2310 7.2310 7.5225 7.5225 7.5454 7.5454 7.7943 7.7943 7.8266 7.8266 7.9299 7.9299 7.9582 7.9582 8.5096 8.5096 8.5109 8.5109 8.6102 8.6102 8.6144 8.6144 8.8111 8.8111 8.8196 8.8196 9.1011 9.1011 9.1226 9.1226 9.2255 9.2255 9.2605 9.2605 9.5864 9.5864 9.5986 9.5986 9.9732 9.9732 9.9998 9.9998 10.1788 10.1788 10.1951 10.1951 10.7341 10.7341 10.7501 10.7501 10.8191 10.8191 10.8279 10.8279 11.1126 11.1126 11.1201 11.1201 11.4502 11.4502 11.4506 11.4506 11.6313 11.6313 11.6378 11.6378 11.7748 11.7748 11.7806 11.7806 11.9728 11.9728 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 0.3789 0.3789 0.1590 0.1590 0.0012 0.0012 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 k = 0.3333 0.5774-0.0000 ( 30867 PWs) bands (ev): -60.0806 -60.0806 -60.0592 -60.0592 -32.7250 -32.7250 -32.6674 -32.6674 -29.5988 -29.5988 -29.5610 -29.5610 -29.5352 -29.5352 -29.4185 -29.4185 -0.2103 -0.2103 -0.2091 -0.2091 0.1220 0.1220 0.9445 0.9445 1.3300 1.3300 1.3336 1.3336 5.5753 5.5753 5.7017 5.7017 5.7143 5.7143 5.8950 5.8950 5.9075 5.9075 6.4706 6.4706 6.5519 6.5519 6.6125 6.6125 6.6673 6.6673 6.9526 6.9526 6.9624 6.9624 7.1179 7.1179 7.4705 7.4705 7.5562 7.5562 7.5622 7.5622 7.8292 7.8292 7.8480 7.8480 8.0536 8.0536 8.0565 8.0565 8.1324 8.1324 8.1599 8.1599 8.7179 8.7179 8.7585 8.7585 8.8883 8.8883 8.9655 8.9655 8.9847 8.9847 9.2083 9.2083 9.4327 9.4327 9.4368 9.4368 9.5917 9.5917 9.6269 9.6269 9.7240 9.7240 9.8618 9.8618 10.0976 10.0976 10.1578 10.1578 10.7062 10.7062 10.7360 10.7360 10.9057 10.9057 11.3241 11.3241 11.3286 11.3286 11.6405 11.6405 11.6918 11.6918 11.9435 11.9435 11.9994 11.9994 12.0443 12.0443 12.0498 12.0498 12.1316 12.1316 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 0.8265 0.8265 0.3479 0.3479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3687 ( 30795 PWs) bands (ev): -60.0775 -60.0775 -60.0624 -60.0624 -32.7161 -32.7161 -32.6753 -32.6753 -29.5734 -29.5734 -29.5572 -29.5572 -29.5390 -29.5390 -29.4459 -29.4459 0.0045 0.0045 0.0059 0.0059 0.2836 0.2836 0.8974 0.8974 1.1158 1.1158 1.1185 1.1185 5.2243 5.2243 5.4487 5.4487 5.4623 5.4623 5.8248 5.8248 5.8649 5.8649 6.1988 6.1988 6.6979 6.6979 6.7882 6.7882 7.0898 7.0898 7.1685 7.1685 7.2730 7.2730 7.2857 7.2857 7.6165 7.6165 7.6825 7.6825 7.6987 7.6987 7.7541 7.7541 7.8732 7.8732 7.8888 7.8888 8.2423 8.2423 8.2758 8.2758 8.5166 8.5166 8.5792 8.5792 8.6311 8.6311 8.7937 8.7937 9.0414 9.0414 9.0578 9.0578 9.3744 9.3744 9.3889 9.3889 9.4795 9.4795 9.5261 9.5261 9.8040 9.8040 10.1045 10.1045 10.1064 10.1064 10.3544 10.3544 10.4887 10.4887 10.4901 10.4901 10.5941 10.5941 10.5952 10.5952 10.9813 10.9813 10.9987 10.9987 11.3161 11.3161 11.3221 11.3221 11.3841 11.3841 11.4195 11.4195 11.9431 11.9431 12.1156 12.1156 12.3055 12.3056 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7373 ( 30840 PWs) bands (ev): -60.0699 -60.0699 -60.0699 -60.0699 -32.6952 -32.6952 -32.6952 -32.6952 -29.5481 -29.5481 -29.5481 -29.5481 -29.5107 -29.5107 -29.5107 -29.5107 0.5522 0.5522 0.5522 0.5522 0.5541 0.5541 0.5541 0.5541 0.6447 0.6447 0.6447 0.6447 5.3675 5.3675 5.3675 5.3675 5.6004 5.6004 5.6004 5.6004 5.6351 5.6351 5.6351 5.6351 6.9668 6.9668 6.9668 6.9668 7.0263 7.0263 7.0263 7.0263 7.3711 7.3711 7.3711 7.3711 7.7602 7.7602 7.7602 7.7602 7.8170 7.8170 7.8170 7.8170 7.8709 7.8709 7.8709 7.8709 8.6777 8.6777 8.6777 8.6777 8.6979 8.6979 8.6979 8.6979 8.8845 8.8845 8.8845 8.8845 9.0909 9.0909 9.0909 9.0909 9.1371 9.1371 9.1371 9.1371 9.5919 9.5919 9.5919 9.5919 9.9070 9.9070 9.9070 9.9070 10.4242 10.4242 10.4242 10.4242 10.4547 10.4547 10.4547 10.4547 10.9038 10.9038 10.9038 10.9038 10.9062 10.9062 10.9062 10.9062 11.0927 11.0927 11.0927 11.0927 11.5540 11.5540 11.5540 11.5540 11.7313 11.7313 11.7326 11.7333 11.7381 11.7381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.7274 ev ! total energy = -594.91821072 Ry Harris-Foulkes estimate = -594.91821072 Ry estimated scf accuracy < 8.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -273.93333639 Ry hartree contribution = 193.85060580 Ry xc contribution = -180.03597053 Ry ewald contribution = -334.79838870 Ry smearing contrib. (-TS) = -0.00112091 Ry convergence has been achieved in 21 iterations Writing output data file Zr5Sb3Ru.save init_run : 6.93s CPU 7.07s WALL ( 1 calls) electrons : 253.27s CPU 254.81s WALL ( 1 calls) Called by init_run: wfcinit : 6.46s CPU 6.54s WALL ( 1 calls) potinit : 0.12s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 222.32s CPU 223.56s WALL ( 21 calls) sum_band : 27.98s CPU 28.23s WALL ( 21 calls) v_of_rho : 0.28s CPU 0.27s WALL ( 22 calls) v_h : 0.04s CPU 0.03s WALL ( 22 calls) v_xc : 0.23s CPU 0.24s WALL ( 22 calls) newd : 2.56s CPU 2.57s WALL ( 22 calls) mix_rho : 0.28s CPU 0.29s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.73s CPU 0.75s WALL ( 387 calls) cegterg : 213.61s CPU 214.74s WALL ( 189 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.43s WALL ( 189 calls) addusdens : 1.07s CPU 1.09s WALL ( 21 calls) Called by *egterg: h_psi : 139.80s CPU 140.84s WALL ( 983 calls) s_psi : 9.83s CPU 9.75s WALL ( 983 calls) g_psi : 0.23s CPU 0.23s WALL ( 785 calls) cdiaghg : 41.68s CPU 41.79s WALL ( 974 calls) cegterg:over : 10.43s CPU 10.47s WALL ( 785 calls) cegterg:upda : 7.97s CPU 7.96s WALL ( 785 calls) cegterg:last : 3.34s CPU 3.36s WALL ( 207 calls) cdiaghg:chol : 1.65s CPU 1.65s WALL ( 974 calls) cdiaghg:inve : 1.29s CPU 1.23s WALL ( 974 calls) cdiaghg:para : 2.90s CPU 3.00s WALL ( 1948 calls) Called by h_psi: h_psi:vloc : 117.43s CPU 118.42s WALL ( 983 calls) h_psi:vnl : 21.96s CPU 21.97s WALL ( 983 calls) add_vuspsi : 10.66s CPU 10.66s WALL ( 983 calls) General routines calbec : 15.07s CPU 15.08s WALL ( 1172 calls) fft : 0.51s CPU 0.51s WALL ( 414 calls) fftw : 133.36s CPU 134.73s WALL ( 310736 calls) Parallel routines fft_scatter : 82.78s CPU 83.44s WALL ( 311150 calls) PWSCF : 4m28.31s CPU 4m31.91s WALL This run was terminated on: 9:28:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=