Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:34:23 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 Cu.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 59 49 13 2165 1615 236 Max 60 50 15 2170 1640 242 Sum 4315 3571 1003 156157 117319 17179 bravais-lattice index = 14 lattice parameter (alat) = 16.1118 a.u. unit-cell volume = 2458.0812 (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)= 16.111804 celldm(2)= 1.000000 celldm(3)= 0.678630 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 0.678630 ) 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 1.473557 ) 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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) Cu 11.00 63.54600 Cu( 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 ) ( 0.3393150 ) 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 0.3683892), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7367784), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3683892), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7367784), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3683892), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7367784), 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: 156157 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 117319 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.71 Mb ( 422, 110) NL pseudopotentials 1.39 Mb ( 211, 432) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2170) G-vector shells 0.01 Mb ( 1115) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.83 Mb ( 422, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.45 Mb ( 432, 2, 110) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 91.97439, renormalised to 92.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 67.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.94E-04, avg # of iterations = 2.7 total cpu time spent up to now is 21.5 secs total energy = -463.48143274 Ry Harris-Foulkes estimate = -463.94471215 Ry estimated scf accuracy < 0.62870627 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 5.8 total cpu time spent up to now is 33.5 secs total energy = -462.90507844 Ry Harris-Foulkes estimate = -464.75656115 Ry estimated scf accuracy < 7.50206266 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-04, avg # of iterations = 5.8 total cpu time spent up to now is 45.2 secs total energy = -463.73003760 Ry Harris-Foulkes estimate = -463.89479801 Ry estimated scf accuracy < 0.55732418 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.06E-04, avg # of iterations = 2.1 total cpu time spent up to now is 51.6 secs total energy = -463.79589642 Ry Harris-Foulkes estimate = -463.81418414 Ry estimated scf accuracy < 0.04907884 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-05, avg # of iterations = 6.2 total cpu time spent up to now is 64.3 secs total energy = -463.81639766 Ry Harris-Foulkes estimate = -463.82845350 Ry estimated scf accuracy < 0.05105166 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-05, avg # of iterations = 2.0 total cpu time spent up to now is 70.9 secs total energy = -463.82133446 Ry Harris-Foulkes estimate = -463.82253674 Ry estimated scf accuracy < 0.00514278 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-06, avg # of iterations = 6.4 total cpu time spent up to now is 80.5 secs total energy = -463.82134034 Ry Harris-Foulkes estimate = -463.82216413 Ry estimated scf accuracy < 0.00199596 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-06, avg # of iterations = 7.4 total cpu time spent up to now is 94.3 secs total energy = -463.82200494 Ry Harris-Foulkes estimate = -463.82225958 Ry estimated scf accuracy < 0.00088335 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 101.3 secs total energy = -463.82200685 Ry Harris-Foulkes estimate = -463.82207875 Ry estimated scf accuracy < 0.00020076 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 6.3 total cpu time spent up to now is 113.1 secs total energy = -463.82209346 Ry Harris-Foulkes estimate = -463.82212579 Ry estimated scf accuracy < 0.00017648 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 1.0 total cpu time spent up to now is 118.9 secs total energy = -463.82208531 Ry Harris-Foulkes estimate = -463.82209931 Ry estimated scf accuracy < 0.00006884 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-08, avg # of iterations = 4.1 total cpu time spent up to now is 126.6 secs total energy = -463.82209553 Ry Harris-Foulkes estimate = -463.82209653 Ry estimated scf accuracy < 0.00000197 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 5.2 total cpu time spent up to now is 139.4 secs total energy = -463.82209876 Ry Harris-Foulkes estimate = -463.82209919 Ry estimated scf accuracy < 0.00000203 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 1.0 total cpu time spent up to now is 145.2 secs total energy = -463.82209843 Ry Harris-Foulkes estimate = -463.82209883 Ry estimated scf accuracy < 0.00000086 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-10, avg # of iterations = 4.9 total cpu time spent up to now is 155.6 secs total energy = -463.82209875 Ry Harris-Foulkes estimate = -463.82209892 Ry estimated scf accuracy < 0.00000073 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-10, avg # of iterations = 1.1 total cpu time spent up to now is 161.2 secs total energy = -463.82209872 Ry Harris-Foulkes estimate = -463.82209879 Ry estimated scf accuracy < 0.00000024 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 4.7 total cpu time spent up to now is 169.9 secs total energy = -463.82209880 Ry Harris-Foulkes estimate = -463.82209880 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-11, avg # of iterations = 4.2 total cpu time spent up to now is 180.3 secs total energy = -463.82209880 Ry Harris-Foulkes estimate = -463.82209881 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-11, avg # of iterations = 2.0 total cpu time spent up to now is 186.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14641 PWs) bands (ev): -1.4260 -1.4260 -0.3638 -0.3638 -0.3599 -0.3599 0.6211 0.6211 0.6267 0.6267 0.9093 0.9093 4.4322 4.4322 4.8761 4.8761 4.9270 4.9270 5.4432 5.4432 5.6006 5.6006 5.6217 5.6217 5.8163 5.8163 5.8308 5.8308 5.9708 5.9708 6.0682 6.0682 6.1549 6.1549 6.2573 6.2573 6.7423 6.7423 6.8970 6.8970 6.9851 6.9851 7.0239 7.0239 7.1072 7.1072 7.1129 7.1129 7.3432 7.3432 7.4573 7.4573 7.5686 7.5686 7.5953 7.5953 7.6769 7.6769 7.6867 7.6867 7.7608 7.7608 7.8518 7.8518 7.9707 7.9707 8.1109 8.1109 8.3288 8.3288 8.4595 8.4595 8.8318 8.8318 8.8386 8.8386 8.8789 8.8789 9.0431 9.0431 9.1724 9.1724 9.3161 9.3161 9.3448 9.3448 9.7249 9.7249 9.7351 9.7351 9.8728 9.8728 9.9656 9.9656 10.0426 10.0426 10.4590 10.4590 10.5497 10.5497 11.7082 11.7082 11.9741 11.9746 12.0088 12.0094 12.0098 12.0112 12.1023 12.1046 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 0.9999 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 k = 0.0000 0.0000 0.3684 ( 14701 PWs) bands (ev): -1.1591 -1.1591 -0.1923 -0.1923 -0.1891 -0.1891 0.4503 0.4503 0.5403 0.5403 0.5443 0.5443 4.7573 4.7573 4.8629 4.8629 4.9195 4.9195 5.1867 5.1867 5.3165 5.3165 5.5458 5.5458 5.6853 5.6853 6.1203 6.1203 6.2382 6.2382 6.4048 6.4048 6.5454 6.5454 6.6031 6.6031 6.6183 6.6183 6.8236 6.8236 6.8302 6.8302 6.9255 6.9255 6.9411 6.9411 7.0330 7.0330 7.1353 7.1353 7.1539 7.1539 7.1636 7.1636 7.2970 7.2970 7.4299 7.4299 7.6817 7.6817 7.8642 7.8642 7.9280 7.9280 7.9883 7.9883 8.0415 8.0415 8.1207 8.1207 8.6998 8.6998 8.9095 8.9095 8.9101 8.9101 9.1945 9.1945 9.1956 9.1956 9.4692 9.4692 9.4813 9.4813 9.6071 9.6071 9.8479 9.8479 9.8671 9.8671 10.0663 10.0663 10.1242 10.1242 10.1468 10.1468 10.8223 10.8223 10.9048 10.9048 11.6494 11.6494 11.6525 11.6525 11.7325 11.7325 11.8629 11.8629 11.8787 11.8788 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 0.9996 0.9996 0.9745 0.9745 0.8782 0.8782 0.0000 0.0000 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 0.0000-0.7368 ( 14652 PWs) bands (ev): -0.4393 -0.4393 -0.4393 -0.4393 0.2141 0.2141 0.2141 0.2141 0.2143 0.2143 0.2143 0.2143 4.9793 4.9793 4.9793 4.9793 5.0521 5.0521 5.0521 5.0521 5.6178 5.6178 5.6178 5.6178 5.8565 5.8565 5.8565 5.8565 6.2986 6.2986 6.2986 6.2986 6.5146 6.5146 6.5146 6.5146 6.5221 6.5221 6.5221 6.5221 6.8608 6.8608 6.8608 6.8608 6.8669 6.8669 6.8669 6.8669 7.0231 7.0231 7.0231 7.0231 7.1135 7.1135 7.1135 7.1135 7.1151 7.1151 7.1151 7.1151 8.2937 8.2937 8.2937 8.2937 8.3228 8.3228 8.3228 8.3228 8.3396 8.3396 8.3396 8.3396 8.9293 8.9293 8.9293 8.9293 8.9565 8.9565 8.9565 8.9565 10.0269 10.0269 10.0269 10.0269 10.0797 10.0797 10.0797 10.0797 10.1271 10.1271 10.1271 10.1271 10.4154 10.4154 10.4154 10.4154 11.5898 11.5898 11.5898 11.5898 11.6146 11.6146 11.6146 11.6146 11.8474 11.8474 11.8474 11.8474 12.0028 12.0030 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 0.9990 0.9990 0.9990 0.9990 0.9685 0.9685 0.9685 0.9685 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14694 PWs) bands (ev): -1.1977 -1.1977 -0.6242 -0.6242 -0.4233 -0.4233 0.5267 0.5267 0.6856 0.6856 0.9318 0.9318 4.4647 4.4647 4.8177 4.8177 4.9999 4.9999 5.4817 5.4817 5.5634 5.5634 5.8308 5.8308 5.9194 5.9194 6.0740 6.0740 6.1164 6.1164 6.2207 6.2207 6.4017 6.4017 6.4349 6.4349 6.5733 6.5733 6.6872 6.6872 6.8271 6.8271 6.9251 6.9251 6.9587 6.9587 7.0438 7.0438 7.0996 7.0996 7.2035 7.2035 7.3776 7.3776 7.4565 7.4565 7.5224 7.5224 7.6352 7.6352 7.7949 7.7949 7.9198 7.9198 8.0462 8.0462 8.1286 8.1286 8.5803 8.5803 8.6510 8.6510 8.8414 8.8414 8.8520 8.8520 8.8869 8.8869 8.8939 8.8939 9.1057 9.1057 9.2619 9.2619 9.3628 9.3628 9.5148 9.5148 9.6514 9.6514 9.8494 9.8494 10.3534 10.3534 10.5988 10.5988 10.7123 10.7123 10.8496 10.8496 11.4996 11.4996 11.6182 11.6182 11.6263 11.6263 11.7582 11.7583 11.7891 11.7895 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3684 ( 14666 PWs) bands (ev): -0.9442 -0.9442 -0.4220 -0.4220 -0.2550 -0.2550 0.4599 0.4599 0.5033 0.5033 0.5836 0.5836 4.3493 4.3493 4.8264 4.8264 4.8968 4.8968 5.0967 5.0967 5.5085 5.5085 5.9180 5.9180 5.9978 5.9978 6.1299 6.1299 6.2642 6.2642 6.4848 6.4848 6.5465 6.5465 6.6099 6.6099 6.7107 6.7107 6.8100 6.8100 6.8917 6.8917 6.9553 6.9553 6.9917 6.9917 7.0823 7.0823 7.1035 7.1035 7.1700 7.1700 7.2081 7.2081 7.2582 7.2582 7.4757 7.4757 7.5870 7.5870 7.6593 7.6593 7.8948 7.8948 8.0594 8.0594 8.1692 8.1692 8.2478 8.2478 8.2598 8.2598 8.7976 8.7976 8.8235 8.8235 9.2666 9.2666 9.3828 9.3828 9.4140 9.4140 9.6153 9.6153 9.6392 9.6392 9.7755 9.7755 9.8905 9.8905 9.9501 9.9501 10.1645 10.1645 10.6123 10.6123 10.6661 10.6661 10.8363 10.8363 11.0588 11.0588 11.4752 11.4752 11.5107 11.5107 11.6655 11.6655 11.6996 11.6996 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 0.6638 0.6638 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7368 ( 14664 PWs) bands (ev): -0.2734 -0.2734 -0.2732 -0.2732 0.0717 0.0717 0.0723 0.0723 0.1628 0.1628 0.1633 0.1633 4.6392 4.6392 4.6400 4.6400 4.8742 4.8742 4.8777 4.8777 5.6358 5.6358 5.6420 5.6420 6.1894 6.1894 6.2010 6.2010 6.3742 6.3742 6.3930 6.3930 6.5861 6.5861 6.6007 6.6007 6.7760 6.7760 6.7928 6.7928 6.8470 6.8470 6.8532 6.8532 6.9951 6.9951 7.0178 7.0178 7.0973 7.0973 7.1042 7.1042 7.2160 7.2160 7.2683 7.2683 7.3476 7.3476 7.3825 7.3825 7.8877 7.8877 7.9076 7.9076 8.1180 8.1180 8.1333 8.1333 8.3535 8.3535 8.3551 8.3551 9.1039 9.1039 9.1185 9.1185 9.1484 9.1484 9.1536 9.1536 9.6471 9.6471 9.6665 9.6665 10.0121 10.0121 10.0283 10.0283 10.3568 10.3568 10.3684 10.3684 10.5106 10.5106 10.5214 10.5214 10.8168 10.8168 10.8433 10.8433 11.2561 11.2561 11.2665 11.2665 11.2740 11.2740 11.2988 11.2988 11.6952 11.6971 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14724 PWs) bands (ev): -0.8872 -0.8872 -0.8842 -0.8842 -0.5228 -0.5228 0.4251 0.4251 0.8550 0.8550 0.8584 0.8584 4.5243 4.5243 5.1590 5.1590 5.1762 5.1762 5.2265 5.2265 5.2451 5.2451 5.8692 5.8692 5.8982 5.8982 5.9081 5.9081 6.0847 6.0847 6.4168 6.4168 6.4565 6.4565 6.5279 6.5279 6.6756 6.6756 6.7788 6.7788 6.8272 6.8272 6.8759 6.8759 6.9690 6.9690 6.9694 6.9694 7.0985 7.0985 7.1003 7.1003 7.3174 7.3174 7.3966 7.3966 7.4630 7.4630 7.8049 7.8049 7.8302 7.8302 7.9024 7.9024 8.2322 8.2322 8.2726 8.2726 8.2996 8.2996 8.5087 8.5087 8.5479 8.5479 8.8902 8.8902 8.9025 8.9025 8.9904 8.9904 9.1144 9.1144 9.1185 9.1185 9.4362 9.4362 9.4521 9.4521 9.6527 9.6527 10.3627 10.3627 10.3804 10.3804 10.6387 10.6387 10.7075 10.7075 11.2415 11.2415 11.2938 11.2938 11.3024 11.3024 11.6975 11.6975 11.7173 11.7173 11.7219 11.7219 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3684 ( 14691 PWs) bands (ev): -0.6561 -0.6561 -0.6533 -0.6533 -0.3482 -0.3482 0.3610 0.3610 0.5920 0.5920 0.5945 0.5945 4.2746 4.2746 4.8753 4.8753 4.8994 4.8994 5.3059 5.3059 5.3208 5.3208 5.4338 5.4338 6.1943 6.1943 6.2057 6.2057 6.3021 6.3021 6.5900 6.5900 6.6665 6.6665 6.6820 6.6820 6.7890 6.7890 6.9192 6.9192 6.9555 6.9555 7.0087 7.0087 7.0788 7.0788 7.1144 7.1144 7.1201 7.1201 7.1402 7.1402 7.2865 7.2865 7.4125 7.4125 7.4247 7.4247 7.5046 7.5046 7.5212 7.5212 7.8027 7.8027 8.0442 8.0442 8.0518 8.0518 8.1402 8.1402 8.3252 8.3252 8.9071 8.9071 8.9313 8.9313 9.0151 9.0151 9.3199 9.3199 9.4926 9.4926 9.5072 9.5072 9.6932 9.6932 9.7099 9.7099 9.9196 9.9196 9.9354 9.9354 10.2031 10.2031 10.7067 10.7067 10.7086 10.7086 10.9077 10.9077 10.9866 10.9866 11.4923 11.4923 11.4966 11.4966 11.5837 11.5837 11.6119 11.6119 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 0.1031 0.1031 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7368 ( 14712 PWs) bands (ev): -0.0563 -0.0563 -0.0563 -0.0563 -0.0539 -0.0539 -0.0539 -0.0539 0.0557 0.0557 0.0557 0.0557 4.5220 4.5220 4.5220 4.5220 5.1009 5.1009 5.1009 5.1009 5.1474 5.1474 5.1474 5.1474 6.4202 6.4202 6.4202 6.4202 6.4790 6.4790 6.4790 6.4790 6.7810 6.7810 6.7810 6.7810 6.8375 6.8375 6.8375 6.8375 6.9743 6.9743 6.9743 6.9743 6.9933 6.9933 6.9933 6.9933 7.2071 7.2071 7.2071 7.2071 7.2254 7.2254 7.2254 7.2254 7.4475 7.4475 7.4475 7.4475 7.9291 7.9291 7.9291 7.9291 7.9664 7.9664 7.9664 7.9664 8.2902 8.2902 8.2902 8.2902 9.2073 9.2073 9.2073 9.2073 9.2174 9.2174 9.2174 9.2174 9.4018 9.4018 9.4018 9.4018 10.0762 10.0762 10.0762 10.0762 10.0968 10.0968 10.0968 10.0968 10.4709 10.4709 10.4709 10.4709 11.1475 11.1475 11.1475 11.1475 11.1782 11.1782 11.1782 11.1782 11.1826 11.1826 11.1826 11.1826 11.4852 11.4852 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 0.9992 0.9992 0.9992 0.9992 0.9965 0.9965 0.9965 0.9965 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.1737 ev ! total energy = -463.82209880 Ry Harris-Foulkes estimate = -463.82209880 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -92.37398571 Ry hartree contribution = 124.52772644 Ry xc contribution = -229.16085173 Ry ewald contribution = -266.81441047 Ry smearing contrib. (-TS) = -0.00057734 Ry convergence has been achieved in 19 iterations Writing output data file Zr5CuSb3.save init_run : 5.07s CPU 5.19s WALL ( 1 calls) electrons : 177.50s CPU 178.78s WALL ( 1 calls) Called by init_run: wfcinit : 4.64s CPU 4.70s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 154.55s CPU 155.64s WALL ( 20 calls) sum_band : 20.08s CPU 20.24s WALL ( 20 calls) v_of_rho : 0.17s CPU 0.18s WALL ( 20 calls) v_h : 0.02s CPU 0.02s WALL ( 20 calls) v_xc : 0.15s CPU 0.16s WALL ( 20 calls) newd : 2.48s CPU 2.49s WALL ( 20 calls) mix_rho : 0.17s CPU 0.17s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.29s WALL ( 369 calls) cegterg : 150.54s CPU 151.57s WALL ( 180 calls) Called by sum_band: sum_band:bec : 1.73s CPU 1.75s WALL ( 180 calls) addusdens : 1.24s CPU 1.26s WALL ( 20 calls) Called by *egterg: h_psi : 98.48s CPU 99.44s WALL ( 886 calls) s_psi : 6.94s CPU 6.82s WALL ( 886 calls) g_psi : 0.08s CPU 0.10s WALL ( 697 calls) cdiaghg : 36.08s CPU 36.17s WALL ( 868 calls) cegterg:over : 5.45s CPU 5.46s WALL ( 697 calls) cegterg:upda : 3.46s CPU 3.48s WALL ( 697 calls) cegterg:last : 1.62s CPU 1.64s WALL ( 204 calls) cdiaghg:chol : 1.28s CPU 1.38s WALL ( 868 calls) cdiaghg:inve : 1.13s CPU 1.06s WALL ( 868 calls) cdiaghg:para : 2.99s CPU 3.00s WALL ( 1736 calls) Called by h_psi: h_psi:vloc : 84.77s CPU 85.70s WALL ( 886 calls) h_psi:vnl : 13.57s CPU 13.59s WALL ( 886 calls) add_vuspsi : 6.52s CPU 6.64s WALL ( 886 calls) General routines calbec : 9.28s CPU 9.19s WALL ( 1066 calls) fft : 0.46s CPU 0.49s WALL ( 614 calls) ffts : 0.12s CPU 0.11s WALL ( 160 calls) fftw : 96.69s CPU 97.58s WALL ( 278356 calls) interpolate : 0.24s CPU 0.25s WALL ( 160 calls) Parallel routines fft_scatter : 68.22s CPU 68.67s WALL ( 279130 calls) PWSCF : 3m 8.38s CPU 3m12.63s WALL This run was terminated on: 16:37:36 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=