Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:58:48 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 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 file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 68 47 13 2616 1511 223 Max 69 48 14 2621 1526 226 Sum 4927 3427 955 188535 109289 16171 bravais-lattice index = 14 lattice parameter (alat) = 16.0891 a.u. unit-cell volume = 2434.6449 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 174.00 number of Kohn-Sham states= 208 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 276.0000 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)= 16.089127 celldm(2)= 1.000000 celldm(3)= 0.675006 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 0.675006 ) 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 1.481469 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Hf 12.00 178.49000 Hf( 1.00) Sb 5.00 121.76000 Sb( 1.00) Zn 12.00 65.40900 Zn( 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 ) ( 0.3375029 ) 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 0.3703671), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7407343), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3703671), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7407343), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3703671), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7407343), 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: 188535 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 109289 G-vectors FFT dimensions: ( 72, 72, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.23 Mb ( 388, 208) NL pseudopotentials 1.81 Mb ( 194, 612) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2618) G-vector shells 0.01 Mb ( 1317) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.93 Mb ( 388, 832) Each subspace H/S matrix 0.29 Mb ( 138, 138) Each matrix 3.88 Mb ( 612, 2, 208) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 173.97153, renormalised to 174.00000 Starting wfc are 284 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 79.0 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 4.3 total cpu time spent up to now is 31.3 secs total energy = -1668.25757737 Ry Harris-Foulkes estimate = -1668.55069289 Ry estimated scf accuracy < 0.46508301 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 5.1 total cpu time spent up to now is 47.7 secs total energy = -1668.25958861 Ry Harris-Foulkes estimate = -1668.53277261 Ry estimated scf accuracy < 0.52924459 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-04, avg # of iterations = 3.2 total cpu time spent up to now is 59.8 secs total energy = -1668.37259276 Ry Harris-Foulkes estimate = -1668.43331902 Ry estimated scf accuracy < 0.13753093 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 4.4 total cpu time spent up to now is 74.6 secs total energy = -1668.38186857 Ry Harris-Foulkes estimate = -1668.43892968 Ry estimated scf accuracy < 0.23348799 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.90E-05, avg # of iterations = 3.6 total cpu time spent up to now is 86.4 secs total energy = -1668.40998997 Ry Harris-Foulkes estimate = -1668.41227319 Ry estimated scf accuracy < 0.00566231 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-06, avg # of iterations = 8.6 total cpu time spent up to now is 105.2 secs total energy = -1668.41146542 Ry Harris-Foulkes estimate = -1668.41157501 Ry estimated scf accuracy < 0.00031159 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-07, avg # of iterations = 3.3 total cpu time spent up to now is 117.3 secs total energy = -1668.41153403 Ry Harris-Foulkes estimate = -1668.41153872 Ry estimated scf accuracy < 0.00001316 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-09, avg # of iterations = 4.3 total cpu time spent up to now is 131.2 secs total energy = -1668.41153871 Ry Harris-Foulkes estimate = -1668.41153873 Ry estimated scf accuracy < 0.00000105 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-10, avg # of iterations = 3.2 total cpu time spent up to now is 143.2 secs total energy = -1668.41153919 Ry Harris-Foulkes estimate = -1668.41153904 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-11, avg # of iterations = 3.2 total cpu time spent up to now is 156.0 secs total energy = -1668.41153938 Ry Harris-Foulkes estimate = -1668.41153929 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 3.0 total cpu time spent up to now is 168.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13625 PWs) bands (ev): -47.9591 -47.9591 -47.9569 -47.9569 -47.9569 -47.9569 -47.9544 -47.9544 -47.9544 -47.9544 -47.9536 -47.9536 -47.6051 -47.6051 -47.6049 -47.6049 -47.5349 -47.5349 -47.5348 -47.5348 -22.3065 -22.3065 -22.3027 -22.3027 -22.3025 -22.3025 -22.2911 -22.2911 -22.2903 -22.2903 -22.2804 -22.2804 -22.0308 -22.0308 -22.0296 -22.0296 -21.8680 -21.8680 -21.8630 -21.8630 -14.6671 -14.6671 -14.6650 -14.6650 -14.6626 -14.6626 -14.6428 -14.6428 -14.6326 -14.6326 -14.6202 -14.6202 -14.6146 -14.6146 -14.6007 -14.6007 -14.5985 -14.5985 -14.5848 -14.5848 -14.5696 -14.5696 -14.5618 -14.5618 -14.5475 -14.5475 -14.5306 -14.5306 -14.3684 -14.3684 -14.3436 -14.3436 -14.2218 -14.2218 -14.2213 -14.2213 -13.8336 -13.8336 -13.8313 -13.8313 2.0101 2.0101 3.3861 3.3861 3.4022 3.4022 4.3078 4.3078 4.3301 4.3301 4.6396 4.6396 6.4681 6.4681 6.5620 6.5620 6.6203 6.6203 6.7118 6.7118 6.8752 6.8752 6.9841 6.9841 7.0108 7.0108 7.1261 7.1261 7.1896 7.1896 7.2063 7.2063 7.4856 7.4856 7.6576 7.6576 8.4177 8.4177 8.7374 8.7374 8.8150 8.8150 9.4574 9.4574 9.5787 9.5787 9.6321 9.6321 9.7680 9.7680 10.1601 10.1601 10.4554 10.4554 10.5271 10.5271 10.7155 10.7155 10.7440 10.7440 11.0204 11.0204 11.3099 11.3099 11.5216 11.5216 11.6393 11.6393 11.6974 11.6974 11.8135 11.8135 11.8690 11.8690 11.9650 11.9650 12.4809 12.4809 12.5791 12.5791 13.0801 13.0801 13.0953 13.0953 13.0974 13.0974 13.3572 13.3572 13.4285 13.4285 13.5361 13.5361 13.5699 13.5699 13.8228 13.8228 14.2373 14.2373 14.5205 14.5205 15.7513 15.7513 15.7958 15.7958 16.0157 16.0157 16.1009 16.1009 16.1262 16.1262 16.1290 16.1290 16.1848 16.1848 16.1859 16.1859 16.2133 16.2133 16.2992 16.2992 16.3077 16.3077 16.4696 16.4696 16.5388 16.5388 17.0079 17.0080 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3704 ( 13674 PWs) bands (ev): -47.9583 -47.9583 -47.9566 -47.9566 -47.9566 -47.9566 -47.9548 -47.9548 -47.9548 -47.9548 -47.9544 -47.9544 -47.5949 -47.5949 -47.5948 -47.5948 -47.5453 -47.5453 -47.5452 -47.5452 -22.3028 -22.3028 -22.3010 -22.3010 -22.3009 -22.3009 -22.2930 -22.2930 -22.2923 -22.2923 -22.2844 -22.2844 -22.0051 -22.0051 -22.0032 -22.0032 -21.8900 -21.8900 -21.8853 -21.8853 -14.6702 -14.6702 -14.6495 -14.6495 -14.6445 -14.6445 -14.6401 -14.6401 -14.6278 -14.6278 -14.6275 -14.6275 -14.6207 -14.6207 -14.5859 -14.5859 -14.5792 -14.5792 -14.5713 -14.5713 -14.5635 -14.5635 -14.5412 -14.5412 -14.4913 -14.4913 -14.4779 -14.4779 -14.3499 -14.3499 -14.3294 -14.3294 -14.2463 -14.2463 -14.2408 -14.2408 -13.9588 -13.9588 -13.9556 -13.9556 2.3127 2.3127 3.5693 3.5693 3.5829 3.5829 4.1204 4.1204 4.2750 4.2750 4.2923 4.2923 6.5774 6.5774 6.6008 6.6008 6.6444 6.6444 6.7041 6.7041 6.8963 6.8963 6.9688 6.9688 7.0157 7.0157 7.0990 7.0990 7.1410 7.1410 7.1481 7.1481 7.8294 7.8294 7.8647 7.8647 8.1668 8.1668 8.1941 8.1941 8.8764 8.8764 9.1797 9.1797 9.2393 9.2393 9.5410 9.5410 10.1480 10.1480 10.1698 10.1698 10.3418 10.3418 10.3696 10.3696 10.4510 10.4510 10.6122 10.6122 11.0100 11.0100 11.1882 11.1882 11.4042 11.4042 11.4382 11.4382 11.8089 11.8089 12.2680 12.2680 12.5395 12.5395 12.6489 12.6489 12.7776 12.7776 12.9531 12.9531 13.0169 13.0169 13.0688 13.0688 13.2860 13.2860 13.5086 13.5086 13.5260 13.5260 13.6110 13.6110 13.6295 13.6295 13.8770 13.8770 14.5356 14.5356 14.8085 14.8085 15.5479 15.5479 15.7347 15.7347 15.7701 15.7701 15.8631 15.8631 15.9811 15.9811 16.0002 16.0002 16.0199 16.0199 16.0604 16.0604 16.2116 16.2116 16.2585 16.2585 16.4056 16.4056 16.4067 16.4067 16.4824 16.4825 16.8025 16.8025 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7407 ( 13632 PWs) bands (ev): -47.9564 -47.9564 -47.9564 -47.9564 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -22.2970 -22.2970 -22.2970 -22.2970 -22.2966 -22.2966 -22.2966 -22.2966 -22.2935 -22.2935 -22.2935 -22.2935 -21.9456 -21.9456 -21.9456 -21.9456 -21.9422 -21.9422 -21.9422 -21.9422 -14.6600 -14.6600 -14.6600 -14.6600 -14.6454 -14.6454 -14.6454 -14.6454 -14.6306 -14.6306 -14.6306 -14.6306 -14.5841 -14.5841 -14.5841 -14.5841 -14.5749 -14.5749 -14.5749 -14.5749 -14.5514 -14.5514 -14.5514 -14.5514 -14.3029 -14.3029 -14.3029 -14.3029 -14.2858 -14.2858 -14.2858 -14.2858 -14.2416 -14.2416 -14.2416 -14.2416 -14.2343 -14.2343 -14.2343 -14.2343 3.1228 3.1228 3.1228 3.1228 3.9954 3.9954 3.9954 3.9954 3.9964 3.9964 3.9964 3.9964 6.6696 6.6696 6.6696 6.6696 6.6789 6.6789 6.6789 6.6789 6.9946 6.9946 6.9946 6.9946 6.9963 6.9963 6.9963 6.9963 7.0597 7.0597 7.0597 7.0597 8.3323 8.3323 8.3323 8.3323 8.3732 8.3732 8.3732 8.3732 8.4236 8.4236 8.4236 8.4236 8.8602 8.8602 8.8602 8.8602 9.9743 9.9743 9.9743 9.9743 10.2791 10.2791 10.2791 10.2791 10.4613 10.4613 10.4613 10.4613 11.6255 11.6255 11.6255 11.6255 11.6265 11.6265 11.6265 11.6265 11.7881 11.7881 11.7881 11.7881 12.6600 12.6600 12.6600 12.6600 12.7987 12.7987 12.7987 12.7987 13.6411 13.6411 13.6411 13.6411 13.8042 13.8042 13.8042 13.8042 13.9088 13.9088 13.9088 13.9088 14.0586 14.0586 14.0586 14.0586 15.2321 15.2321 15.2321 15.2321 15.4068 15.4068 15.4068 15.4068 15.5538 15.5538 15.5538 15.5538 15.9384 15.9384 15.9384 15.9384 16.1149 16.1149 16.1149 16.1149 16.1331 16.1331 16.1331 16.1331 16.1856 16.1856 16.1856 16.1856 16.2279 16.2279 16.2279 16.2279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13669 PWs) bands (ev): -47.9590 -47.9590 -47.9571 -47.9571 -47.9569 -47.9569 -47.9544 -47.9544 -47.9544 -47.9544 -47.9537 -47.9537 -47.6051 -47.6051 -47.6050 -47.6050 -47.5349 -47.5349 -47.5348 -47.5348 -22.3063 -22.3063 -22.3034 -22.3034 -22.3032 -22.3032 -22.2915 -22.2915 -22.2901 -22.2901 -22.2793 -22.2793 -22.0308 -22.0308 -22.0301 -22.0301 -21.8670 -21.8670 -21.8640 -21.8640 -14.6793 -14.6793 -14.6723 -14.6723 -14.6636 -14.6636 -14.6486 -14.6486 -14.6286 -14.6286 -14.6198 -14.6198 -14.6046 -14.6046 -14.5979 -14.5979 -14.5907 -14.5907 -14.5796 -14.5796 -14.5662 -14.5662 -14.5546 -14.5546 -14.5514 -14.5514 -14.5343 -14.5343 -14.3651 -14.3651 -14.3531 -14.3531 -14.2224 -14.2224 -14.2222 -14.2222 -13.8333 -13.8333 -13.8320 -13.8320 2.2957 2.2957 3.0272 3.0272 3.3150 3.3150 4.1925 4.1925 4.3955 4.3955 4.6669 4.6669 6.4481 6.4481 6.5754 6.5754 6.6395 6.6395 6.7012 6.7012 6.8914 6.8914 6.9809 6.9809 7.0091 7.0091 7.1219 7.1219 7.1899 7.1899 7.2059 7.2059 7.4475 7.4475 7.9260 7.9260 8.5648 8.5648 8.8559 8.8559 9.2081 9.2081 9.3848 9.3848 9.4877 9.4877 9.6286 9.6286 9.8699 9.8699 9.9999 9.9999 10.0399 10.0399 10.4401 10.4401 10.6711 10.6711 10.6861 10.6861 10.7993 10.7993 11.1244 11.1244 11.2658 11.2658 11.6782 11.6782 11.8052 11.8052 12.2431 12.2431 12.2929 12.2929 12.5185 12.5185 12.5573 12.5573 12.5718 12.5718 12.6331 12.6331 12.9186 12.9186 12.9721 12.9721 13.1241 13.1241 13.3113 13.3113 13.4948 13.4948 13.9361 13.9361 14.1652 14.1652 14.5497 14.5497 14.6637 14.6637 15.3449 15.3449 15.4454 15.4454 15.4957 15.4957 15.5748 15.5748 15.7834 15.7834 16.0202 16.0202 16.1201 16.1201 16.2862 16.2862 16.3413 16.3413 16.3932 16.3932 16.4871 16.4871 16.5734 16.5734 16.6261 16.6261 17.0710 17.0714 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6650 0.6650 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3704 ( 13674 PWs) bands (ev): -47.9582 -47.9582 -47.9567 -47.9567 -47.9566 -47.9566 -47.9548 -47.9548 -47.9548 -47.9548 -47.9544 -47.9544 -47.5948 -47.5948 -47.5948 -47.5948 -47.5453 -47.5453 -47.5452 -47.5452 -22.3025 -22.3025 -22.3017 -22.3017 -22.3014 -22.3014 -22.2933 -22.2933 -22.2922 -22.2922 -22.2831 -22.2831 -22.0048 -22.0048 -22.0037 -22.0037 -21.8890 -21.8890 -21.8864 -21.8864 -14.6779 -14.6779 -14.6535 -14.6535 -14.6404 -14.6404 -14.6355 -14.6355 -14.6272 -14.6272 -14.6215 -14.6215 -14.6200 -14.6200 -14.5841 -14.5841 -14.5781 -14.5781 -14.5700 -14.5700 -14.5650 -14.5650 -14.5497 -14.5497 -14.4868 -14.4868 -14.4786 -14.4786 -14.3467 -14.3467 -14.3345 -14.3345 -14.2463 -14.2463 -14.2411 -14.2411 -13.9582 -13.9582 -13.9562 -13.9562 2.5816 2.5816 3.2526 3.2526 3.4948 3.4948 4.1802 4.1802 4.2101 4.2101 4.3141 4.3141 6.5644 6.5644 6.6158 6.6158 6.6573 6.6573 6.6810 6.6810 6.9137 6.9137 6.9611 6.9611 6.9887 6.9887 7.0914 7.0914 7.1385 7.1385 7.1471 7.1471 7.3096 7.3096 8.1123 8.1123 8.1375 8.1375 8.6393 8.6393 8.8057 8.8057 9.2237 9.2237 9.5624 9.5624 9.8022 9.8022 10.0993 10.0993 10.1715 10.1715 10.2712 10.2712 10.5019 10.5019 10.5431 10.5431 10.6788 10.6788 11.0154 11.0154 11.1010 11.1010 11.4297 11.4297 11.5168 11.5168 11.6372 11.6372 11.6845 11.6845 12.4452 12.4452 12.5433 12.5433 12.9712 12.9712 13.0907 13.0907 13.1478 13.1478 13.2389 13.2389 13.3748 13.3748 13.4327 13.4327 13.5391 13.5391 13.5749 13.5749 13.7179 13.7179 14.2777 14.2777 14.4236 14.4236 14.7888 14.7888 14.9250 14.9250 15.1628 15.1628 15.4947 15.4947 15.5274 15.5274 15.5905 15.5905 15.7344 15.7344 16.0530 16.0530 16.1440 16.1440 16.1753 16.1753 16.2842 16.2842 16.4642 16.4642 16.4958 16.4958 16.6239 16.6239 16.6523 16.6523 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0005 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 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7407 ( 13684 PWs) bands (ev): -47.9563 -47.9563 -47.9563 -47.9563 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -22.2977 -22.2977 -22.2976 -22.2976 -22.2970 -22.2970 -22.2969 -22.2969 -22.2928 -22.2928 -22.2928 -22.2928 -21.9449 -21.9449 -21.9449 -21.9449 -21.9430 -21.9430 -21.9430 -21.9430 -14.6621 -14.6621 -14.6618 -14.6618 -14.6357 -14.6357 -14.6354 -14.6354 -14.6284 -14.6284 -14.6282 -14.6282 -14.5918 -14.5918 -14.5909 -14.5909 -14.5729 -14.5729 -14.5718 -14.5718 -14.5595 -14.5595 -14.5588 -14.5588 -14.3013 -14.3013 -14.3011 -14.3011 -14.2879 -14.2879 -14.2878 -14.2878 -14.2390 -14.2390 -14.2390 -14.2390 -14.2349 -14.2349 -14.2349 -14.2349 3.3349 3.3349 3.3357 3.3357 3.7960 3.7960 3.8004 3.8004 3.9281 3.9281 3.9316 3.9316 6.6667 6.6667 6.6691 6.6691 6.6868 6.6868 6.6908 6.6908 6.9790 6.9790 6.9819 6.9819 7.0080 7.0080 7.0162 7.0162 7.0529 7.0529 7.0559 7.0559 7.6041 7.6041 7.6048 7.6048 8.1659 8.1659 8.1735 8.1735 9.1284 9.1284 9.1726 9.1726 9.6376 9.6376 9.6564 9.6564 9.8178 9.8178 9.9077 9.9077 10.3661 10.3661 10.3745 10.3745 10.5366 10.5366 10.5644 10.5644 11.3081 11.3081 11.3102 11.3102 11.6368 11.6368 11.6382 11.6382 11.7163 11.7163 11.7167 11.7167 12.7727 12.7727 12.8173 12.8173 12.8939 12.8939 12.9363 12.9363 13.3066 13.3066 13.3564 13.3564 13.6412 13.6412 13.7353 13.7353 14.0514 14.0514 14.1039 14.1039 14.2496 14.2496 14.2834 14.2834 14.7110 14.7110 14.7529 14.7529 15.0981 15.0981 15.1179 15.1179 15.2279 15.2279 15.2641 15.2641 15.5191 15.5191 15.5375 15.5375 15.7856 15.7856 15.8100 15.8100 15.9523 15.9523 15.9783 15.9783 16.2090 16.2090 16.2291 16.2291 16.5456 16.5456 16.5755 16.5755 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9945 0.9945 0.0040 0.0040 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13638 PWs) bands (ev): -47.9589 -47.9589 -47.9570 -47.9570 -47.9570 -47.9570 -47.9544 -47.9544 -47.9544 -47.9544 -47.9537 -47.9537 -47.6050 -47.6050 -47.6050 -47.6050 -47.5349 -47.5349 -47.5349 -47.5349 -22.3061 -22.3061 -22.3038 -22.3038 -22.3035 -22.3035 -22.2913 -22.2913 -22.2902 -22.2902 -22.2785 -22.2785 -22.0304 -22.0304 -22.0304 -22.0304 -21.8654 -21.8654 -21.8654 -21.8654 -14.6852 -14.6852 -14.6658 -14.6658 -14.6635 -14.6635 -14.6634 -14.6634 -14.6234 -14.6234 -14.6205 -14.6205 -14.5994 -14.5994 -14.5960 -14.5960 -14.5903 -14.5903 -14.5683 -14.5683 -14.5666 -14.5666 -14.5623 -14.5623 -14.5444 -14.5444 -14.5376 -14.5376 -14.3628 -14.3628 -14.3587 -14.3587 -14.2226 -14.2226 -14.2226 -14.2226 -13.8328 -13.8328 -13.8325 -13.8325 2.6910 2.6910 2.7047 2.7047 3.1449 3.1449 4.0854 4.0854 4.5808 4.5808 4.5959 4.5959 6.4435 6.4435 6.5990 6.5990 6.6441 6.6441 6.6986 6.6986 6.9094 6.9094 6.9804 6.9804 7.0100 7.0100 7.1206 7.1206 7.1925 7.1925 7.2060 7.2060 7.4676 7.4676 8.3922 8.3922 8.4510 8.4510 8.8213 8.8213 8.8313 8.8313 9.3314 9.3314 9.3815 9.3815 9.5755 9.5755 9.6668 9.6668 10.2749 10.2749 10.5828 10.5828 10.6656 10.6656 10.6689 10.6689 10.7581 10.7581 10.8594 10.8594 10.8695 10.8695 10.9524 10.9524 11.8282 11.8282 11.8940 11.8940 12.0395 12.0395 12.0442 12.0442 12.0937 12.0937 12.7347 12.7347 12.8449 12.8449 12.8987 12.8987 12.9644 12.9644 12.9925 12.9925 13.0007 13.0007 13.0809 13.0809 13.9844 13.9844 14.0526 14.0526 14.2682 14.2682 14.4148 14.4148 14.8761 14.8761 14.9088 14.9088 15.1446 15.1446 15.2974 15.2974 15.7733 15.7733 15.8418 15.8418 15.8806 15.8806 15.9151 15.9151 15.9858 15.9858 16.1765 16.1765 16.2662 16.2662 16.3408 16.3408 16.3466 16.3466 16.9661 16.9661 16.9847 16.9848 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3704 ( 13683 PWs) bands (ev): -47.9582 -47.9582 -47.9567 -47.9567 -47.9567 -47.9567 -47.9548 -47.9548 -47.9548 -47.9548 -47.9545 -47.9545 -47.5948 -47.5948 -47.5948 -47.5948 -47.5452 -47.5452 -47.5452 -47.5452 -22.3023 -22.3023 -22.3022 -22.3022 -22.3016 -22.3016 -22.2933 -22.2933 -22.2923 -22.2923 -22.2827 -22.2827 -22.0043 -22.0043 -22.0043 -22.0043 -21.8877 -21.8877 -21.8877 -21.8877 -14.6806 -14.6806 -14.6532 -14.6532 -14.6401 -14.6401 -14.6398 -14.6398 -14.6226 -14.6226 -14.6208 -14.6208 -14.6172 -14.6172 -14.5798 -14.5798 -14.5782 -14.5782 -14.5717 -14.5717 -14.5624 -14.5624 -14.5577 -14.5577 -14.4850 -14.4850 -14.4786 -14.4786 -14.3457 -14.3457 -14.3366 -14.3366 -14.2463 -14.2463 -14.2412 -14.2412 -13.9573 -13.9573 -13.9570 -13.9570 2.9490 2.9490 2.9628 2.9628 3.3430 3.3430 4.0667 4.0667 4.3183 4.3183 4.3308 4.3308 6.5604 6.5604 6.6392 6.6392 6.6556 6.6556 6.6766 6.6766 6.9321 6.9321 6.9575 6.9575 6.9761 6.9761 7.0839 7.0839 7.1341 7.1341 7.1462 7.1462 7.2228 7.2228 8.2569 8.2569 8.3379 8.3379 8.5150 8.5150 8.6907 8.6907 8.7699 8.7699 9.9232 9.9232 10.0790 10.0790 10.2104 10.2104 10.3578 10.3578 10.4849 10.4849 10.5170 10.5170 10.7183 10.7183 10.7508 10.7508 10.8434 10.8434 10.9076 10.9076 11.3749 11.3749 11.3835 11.3835 11.4537 11.4537 11.6953 11.6953 12.4517 12.4517 12.4867 12.4867 12.9391 12.9391 13.0230 13.0230 13.1062 13.1062 13.2217 13.2217 13.4632 13.4632 13.5085 13.5085 13.5331 13.5331 13.5773 13.5773 13.6143 13.6143 14.4553 14.4553 14.4894 14.4894 14.8732 14.8732 15.0186 15.0186 15.1312 15.1312 15.1864 15.1864 15.5388 15.5388 15.5767 15.5767 15.6269 15.6269 15.7447 15.7447 15.9522 15.9522 15.9587 15.9587 16.1333 16.1333 16.2577 16.2577 16.3601 16.3601 16.4757 16.4757 16.7716 16.7716 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.7407 ( 13728 PWs) bands (ev): -47.9563 -47.9563 -47.9563 -47.9563 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.9557 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -47.5701 -22.2979 -22.2979 -22.2979 -22.2979 -22.2972 -22.2972 -22.2972 -22.2972 -22.2926 -22.2926 -22.2926 -22.2926 -21.9440 -21.9440 -21.9440 -21.9440 -21.9440 -21.9440 -21.9440 -21.9440 -14.6626 -14.6626 -14.6626 -14.6626 -14.6290 -14.6290 -14.6290 -14.6290 -14.6286 -14.6286 -14.6286 -14.6286 -14.5946 -14.5946 -14.5946 -14.5946 -14.5681 -14.5681 -14.5681 -14.5681 -14.5672 -14.5672 -14.5672 -14.5672 -14.3002 -14.3002 -14.3002 -14.3002 -14.2889 -14.2889 -14.2889 -14.2889 -14.2370 -14.2370 -14.2370 -14.2370 -14.2360 -14.2360 -14.2360 -14.2360 3.6152 3.6152 3.6152 3.6152 3.6279 3.6279 3.6279 3.6279 3.7882 3.7882 3.7882 3.7882 6.6698 6.6698 6.6698 6.6698 6.6938 6.6938 6.6938 6.6938 6.9816 6.9816 6.9816 6.9816 7.0194 7.0194 7.0194 7.0194 7.0533 7.0533 7.0533 7.0533 7.4197 7.4197 7.4197 7.4197 8.5077 8.5077 8.5077 8.5077 8.5950 8.5950 8.5950 8.5950 10.2101 10.2101 10.2101 10.2101 10.2594 10.2594 10.2594 10.2594 10.3805 10.3805 10.3805 10.3805 10.5590 10.5590 10.5590 10.5590 11.2193 11.2193 11.2193 11.2193 11.2733 11.2733 11.2733 11.2733 11.8055 11.8055 11.8055 11.8055 12.8015 12.8015 12.8015 12.8015 12.8394 12.8394 12.8394 12.8394 13.3302 13.3302 13.3302 13.3302 13.6888 13.6888 13.6888 13.6888 13.7680 13.7680 13.7680 13.7680 14.2961 14.2961 14.2961 14.2961 15.0922 15.0922 15.0922 15.0922 15.1033 15.1033 15.1033 15.1033 15.1822 15.1822 15.1822 15.1822 15.3005 15.3005 15.3005 15.3005 15.6857 15.6857 15.6857 15.6857 15.7229 15.7229 15.7230 15.7230 16.1573 16.1573 16.1573 16.1573 16.2207 16.2207 16.2207 16.2207 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.1746 ev ! total energy = -1668.41153947 Ry Harris-Foulkes estimate = -1668.41153943 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -397.83879311 Ry hartree contribution = 296.91910328 Ry xc contribution = -585.18234947 Ry ewald contribution = -982.30925854 Ry smearing contrib. (-TS) = -0.00024163 Ry convergence has been achieved in 11 iterations Writing output data file Hf5ZnSb3.save init_run : 4.85s CPU 4.99s WALL ( 1 calls) electrons : 158.60s CPU 159.73s WALL ( 1 calls) Called by init_run: wfcinit : 4.24s CPU 4.31s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 138.28s CPU 139.21s WALL ( 12 calls) sum_band : 17.39s CPU 17.56s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.09s WALL ( 12 calls) newd : 2.92s CPU 2.94s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.23s WALL ( 225 calls) cegterg : 134.25s CPU 135.15s WALL ( 108 calls) Called by sum_band: sum_band:bec : 2.56s CPU 2.57s WALL ( 108 calls) addusdens : 1.33s CPU 1.34s WALL ( 12 calls) Called by *egterg: h_psi : 72.60s CPU 73.44s WALL ( 557 calls) s_psi : 12.63s CPU 12.66s WALL ( 557 calls) g_psi : 0.10s CPU 0.09s WALL ( 440 calls) cdiaghg : 37.96s CPU 38.07s WALL ( 539 calls) cegterg:over : 5.89s CPU 5.90s WALL ( 440 calls) cegterg:upda : 4.04s CPU 4.06s WALL ( 440 calls) cegterg:last : 1.62s CPU 1.60s WALL ( 108 calls) cdiaghg:chol : 1.94s CPU 1.95s WALL ( 539 calls) cdiaghg:inve : 1.54s CPU 1.58s WALL ( 539 calls) cdiaghg:para : 3.24s CPU 3.20s WALL ( 1078 calls) Called by h_psi: h_psi:vloc : 53.22s CPU 53.98s WALL ( 557 calls) h_psi:vnl : 19.24s CPU 19.31s WALL ( 557 calls) add_vuspsi : 10.35s CPU 10.38s WALL ( 557 calls) General routines calbec : 12.12s CPU 12.14s WALL ( 665 calls) fft : 0.23s CPU 0.23s WALL ( 366 calls) ffts : 0.02s CPU 0.04s WALL ( 96 calls) fftw : 60.42s CPU 61.19s WALL ( 290592 calls) interpolate : 0.09s CPU 0.10s WALL ( 96 calls) Parallel routines fft_scatter : 37.00s CPU 37.59s WALL ( 291054 calls) PWSCF : 2m51.45s CPU 2m55.08s WALL This run was terminated on: 23: 1:43 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=