Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:19:22 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 59 48 13 2145 1604 233 Max 60 49 14 2150 1623 238 Sum 4267 3505 967 154597 116101 16965 bravais-lattice index = 14 lattice parameter (alat) = 15.9909 a.u. unit-cell volume = 2432.6157 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 15.990861 celldm(2)= 1.000000 celldm(3)= 0.686953 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 0.686953 ) 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 1.455703 ) 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 P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) P 5.00 30.97380 P( 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 ) ( 0.3434767 ) 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 0.3639257), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7278514), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3639257), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7278514), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3639257), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7278514), 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: 154597 G-vectors FFT dimensions: ( 80, 80, 60) Smooth grid: 116101 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 416, 96) NL pseudopotentials 1.37 Mb ( 208, 432) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2147) G-vector shells 0.01 Mb ( 1066) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.44 Mb ( 416, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.27 Mb ( 432, 2, 96) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 79.97454, renormalised to 80.00000 Starting wfc are 244 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 66.9 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 = 9.97E-04, avg # of iterations = 2.1 total cpu time spent up to now is 17.6 secs total energy = -245.96695880 Ry Harris-Foulkes estimate = -246.59327275 Ry estimated scf accuracy < 0.81278679 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.9 total cpu time spent up to now is 28.1 secs total energy = -245.27687954 Ry Harris-Foulkes estimate = -248.02655579 Ry estimated scf accuracy < 11.31772008 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 6.0 total cpu time spent up to now is 37.8 secs total energy = -246.39797376 Ry Harris-Foulkes estimate = -246.48339213 Ry estimated scf accuracy < 0.19004657 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-04, avg # of iterations = 5.1 total cpu time spent up to now is 45.6 secs total energy = -246.46088071 Ry Harris-Foulkes estimate = -246.47295347 Ry estimated scf accuracy < 0.02908063 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 6.7 total cpu time spent up to now is 54.6 secs total energy = -246.46790854 Ry Harris-Foulkes estimate = -246.47022641 Ry estimated scf accuracy < 0.00969170 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 5.8 total cpu time spent up to now is 60.9 secs total energy = -246.46894404 Ry Harris-Foulkes estimate = -246.46912161 Ry estimated scf accuracy < 0.00072604 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged ethr = 9.08E-07, avg # of iterations = 9.6 total cpu time spent up to now is 71.1 secs total energy = -246.46949832 Ry Harris-Foulkes estimate = -246.46954921 Ry estimated scf accuracy < 0.00026856 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.36E-07, avg # of iterations = 6.6 total cpu time spent up to now is 77.4 secs total energy = -246.46949732 Ry Harris-Foulkes estimate = -246.46951709 Ry estimated scf accuracy < 0.00006444 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 8.06E-08, avg # of iterations = 9.3 total cpu time spent up to now is 87.9 secs total energy = -246.46952270 Ry Harris-Foulkes estimate = -246.46953059 Ry estimated scf accuracy < 0.00004299 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.37E-08, avg # of iterations = 3.4 total cpu time spent up to now is 92.9 secs total energy = -246.46952165 Ry Harris-Foulkes estimate = -246.46952491 Ry estimated scf accuracy < 0.00001210 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.51E-08, avg # of iterations = 6.8 total cpu time spent up to now is 101.0 secs total energy = -246.46952576 Ry Harris-Foulkes estimate = -246.46952682 Ry estimated scf accuracy < 0.00000630 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.87E-09, avg # of iterations = 1.9 total cpu time spent up to now is 105.8 secs total energy = -246.46952522 Ry Harris-Foulkes estimate = -246.46952604 Ry estimated scf accuracy < 0.00000254 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-09, avg # of iterations = 5.1 total cpu time spent up to now is 113.2 secs total energy = -246.46952604 Ry Harris-Foulkes estimate = -246.46952637 Ry estimated scf accuracy < 0.00000159 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-09, avg # of iterations = 1.0 total cpu time spent up to now is 117.3 secs total energy = -246.46952597 Ry Harris-Foulkes estimate = -246.46952612 Ry estimated scf accuracy < 0.00000057 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.08E-10, avg # of iterations = 5.0 total cpu time spent up to now is 124.2 secs total energy = -246.46952617 Ry Harris-Foulkes estimate = -246.46952617 Ry estimated scf accuracy < 0.00000010 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 4.6 total cpu time spent up to now is 131.0 secs total energy = -246.46952619 Ry Harris-Foulkes estimate = -246.46952619 Ry estimated scf accuracy < 0.00000015 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 1.0 total cpu time spent up to now is 135.5 secs total energy = -246.46952615 Ry Harris-Foulkes estimate = -246.46952619 Ry estimated scf accuracy < 0.00000015 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-10, avg # of iterations = 3.4 total cpu time spent up to now is 140.8 secs total energy = -246.46952616 Ry Harris-Foulkes estimate = -246.46952616 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-11, avg # of iterations = 5.9 total cpu time spent up to now is 150.1 secs total energy = -246.46952617 Ry Harris-Foulkes estimate = -246.46952617 Ry estimated scf accuracy < 0.00000001 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 1.1 total cpu time spent up to now is 154.7 secs total energy = -246.46952617 Ry Harris-Foulkes estimate = -246.46952617 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-11, avg # of iterations = 3.7 total cpu time spent up to now is 160.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14539 PWs) bands (ev): -1.8663 -1.8663 -0.2195 -0.2195 -0.0654 -0.0654 -0.0651 -0.0651 0.5762 0.5762 0.5885 0.5885 0.9073 0.9073 1.1582 1.1582 4.7886 4.7886 5.1056 5.1056 5.1854 5.1854 5.1933 5.1933 5.3016 5.3016 5.9723 5.9723 6.1525 6.1525 6.1745 6.1745 6.3262 6.3262 6.3700 6.3700 6.4930 6.4930 6.7415 6.7415 6.8358 6.8358 6.8490 6.8490 6.9327 6.9327 7.0033 7.0033 8.2918 8.2918 8.3769 8.3769 8.4273 8.4273 8.6491 8.6491 8.6993 8.6993 8.7320 8.7320 8.9078 8.9078 8.9419 8.9419 8.9593 8.9593 8.9900 8.9900 8.9989 8.9989 9.0107 9.0107 9.4528 9.4528 10.0152 10.0152 11.0681 11.0681 11.1560 11.1560 11.4190 11.4190 11.5444 11.5444 11.5462 11.5462 11.6054 11.6054 11.7721 11.7721 11.8819 11.8820 11.8871 11.8871 12.1183 12.1474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3639 ( 14485 PWs) bands (ev): -1.5967 -1.5967 -0.0252 -0.0252 0.0957 0.0957 0.0969 0.0969 0.1784 0.1784 0.5907 0.5907 0.6011 0.6011 1.0588 1.0588 4.6443 4.6443 4.6898 4.6898 5.0969 5.0969 5.3777 5.3777 5.5212 5.5212 5.6262 5.6262 6.1987 6.1987 6.3290 6.3290 6.3947 6.3947 6.6758 6.6758 6.7331 6.7331 6.7865 6.7865 6.9686 6.9686 7.0705 7.0705 7.1240 7.1240 7.3425 7.3425 7.3651 7.3651 8.2777 8.2777 8.3868 8.3868 8.5175 8.5175 8.5781 8.5781 8.7803 8.7803 8.8452 8.8452 9.1232 9.1232 9.1345 9.1345 9.2567 9.2567 9.2695 9.2695 9.3643 9.3643 9.5832 9.5832 9.7886 9.7886 10.8923 10.8923 10.9781 10.9781 11.1313 11.1313 11.3662 11.3662 11.4068 11.4068 11.6140 11.6142 11.6342 11.6342 11.7404 11.7405 11.7790 11.7794 11.7877 11.7886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7279 ( 14520 PWs) bands (ev): -0.8474 -0.8474 -0.8474 -0.8474 0.4314 0.4314 0.4314 0.4314 0.4362 0.4362 0.4362 0.4362 0.4926 0.4926 0.4926 0.4926 4.6979 4.6979 4.6979 4.6979 4.7445 4.7445 4.7445 4.7445 5.9094 5.9094 5.9094 5.9094 6.3104 6.3104 6.3104 6.3104 6.5361 6.5361 6.5361 6.5361 6.5686 6.5686 6.5686 6.5686 7.5122 7.5122 7.5122 7.5122 7.5229 7.5229 7.5229 7.5229 7.6509 7.6509 7.6509 7.6509 8.5025 8.5025 8.5025 8.5025 8.6055 8.6055 8.6055 8.6055 8.6535 8.6535 8.6535 8.6535 9.3368 9.3368 9.3368 9.3368 9.3510 9.3510 9.3510 9.3510 10.1212 10.1212 10.1212 10.1212 11.0048 11.0048 11.0048 11.0048 11.0679 11.0679 11.0679 11.0679 11.1113 11.1113 11.1113 11.1113 11.6781 11.6781 11.6783 11.6783 11.6817 11.6818 11.6818 11.6825 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14535 PWs) bands (ev): -1.6477 -1.6477 -0.6392 -0.6392 -0.1567 -0.1567 -0.1544 -0.1544 0.6656 0.6656 0.7586 0.7586 0.9528 0.9528 1.1555 1.1555 4.6957 4.6957 4.8961 4.8961 5.2924 5.2924 5.4546 5.4546 5.5003 5.5003 5.8275 5.8275 5.9913 5.9913 6.2004 6.2004 6.4958 6.4958 6.5308 6.5308 6.7072 6.7072 6.9694 6.9694 7.0192 7.0192 7.0663 7.0663 7.1641 7.1641 7.2071 7.2071 7.7163 7.7163 7.9788 7.9788 8.2582 8.2582 8.3628 8.3628 8.4183 8.4183 8.5190 8.5190 8.8500 8.8500 8.8656 8.8656 8.9192 8.9192 9.1230 9.1230 9.1801 9.1801 9.3364 9.3364 9.3999 9.3999 10.4547 10.4547 10.6813 10.6813 10.7453 10.7453 10.8321 10.8321 11.1631 11.1631 11.2224 11.2225 11.2476 11.2476 11.7194 11.7194 11.8255 11.8255 11.9196 11.9197 12.0812 12.0816 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 0.8995 0.8995 0.0749 0.0749 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 k = 0.0000 0.3849 0.3639 ( 14520 PWs) bands (ev): -1.3929 -1.3929 -0.4092 -0.4092 -0.0113 -0.0113 0.0256 0.0256 0.3077 0.3077 0.6694 0.6694 0.7101 0.7101 0.9348 0.9348 4.6825 4.6825 4.9264 4.9264 5.2099 5.2099 5.2857 5.2857 5.6385 5.6385 5.9243 5.9243 6.1494 6.1494 6.2785 6.2785 6.3197 6.3197 6.5974 6.5974 6.7525 6.7525 6.8380 6.8380 6.9497 6.9497 7.1823 7.1823 7.3263 7.3263 7.4535 7.4535 7.6077 7.6077 7.7262 7.7262 8.0183 8.0183 8.3882 8.3882 8.4926 8.4926 8.6495 8.6495 8.7270 8.7270 9.1119 9.1119 9.1685 9.1685 9.4034 9.4034 9.5677 9.5677 9.6524 9.6524 9.8259 9.8259 10.0052 10.0052 10.4819 10.4819 10.5509 10.5509 10.6278 10.6278 10.8114 10.8114 11.1049 11.1049 11.3612 11.3612 11.3954 11.3954 11.6076 11.6076 11.6274 11.6274 11.7951 11.7952 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 0.9978 0.9978 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 0.3849-0.7279 ( 14524 PWs) bands (ev): -0.6874 -0.6874 -0.6874 -0.6874 0.1700 0.1700 0.1714 0.1714 0.3681 0.3681 0.3702 0.3702 0.5353 0.5353 0.5359 0.5359 4.6686 4.6686 4.6794 4.6794 5.2900 5.2900 5.3141 5.3141 5.7794 5.7794 5.7814 5.7814 6.1977 6.1977 6.2239 6.2239 6.5587 6.5587 6.6681 6.6681 6.8527 6.8527 6.8830 6.8830 6.9778 6.9778 6.9882 6.9882 7.2375 7.2375 7.2867 7.2867 7.7158 7.7158 7.7299 7.7299 8.3102 8.3102 8.3236 8.3236 8.7296 8.7296 8.7624 8.7624 9.0521 9.0521 9.0763 9.0763 9.3287 9.3287 9.3380 9.3380 9.4277 9.4277 9.4401 9.4401 9.9908 9.9908 9.9999 9.9999 10.6722 10.6722 10.7143 10.7143 10.8034 10.8034 10.8468 10.8468 11.2638 11.2638 11.2706 11.2706 11.4397 11.4397 11.4478 11.4478 11.6778 11.6779 11.6798 11.6800 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 0.9457 0.9457 0.4411 0.4411 0.0011 0.0011 0.0000 0.0000 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 ( 14556 PWs) bands (ev): -1.4784 -1.4784 -0.6553 -0.6553 -0.6513 -0.6513 0.0193 0.0193 0.7628 0.7628 0.8736 0.8736 0.8769 0.8769 1.1541 1.1541 4.5756 4.5756 5.1267 5.1267 5.1273 5.1273 5.5069 5.5069 5.5217 5.5217 5.8123 5.8123 5.9418 5.9418 6.2333 6.2333 6.5783 6.5783 6.7920 6.7920 6.9689 6.9689 7.0008 7.0008 7.1659 7.1659 7.1662 7.1662 7.1693 7.1693 7.2670 7.2670 7.5505 7.5505 7.9237 7.9237 7.9239 7.9239 7.9765 7.9765 8.3726 8.3726 8.4432 8.4432 8.4727 8.4727 9.0320 9.0320 9.0708 9.0708 9.2037 9.2037 9.2428 9.2428 9.8994 9.8994 9.9197 9.9197 9.9408 9.9408 9.9884 9.9884 10.5663 10.5663 10.6529 10.6529 11.0816 11.0816 11.1829 11.1829 11.4246 11.4246 11.7298 11.7298 11.8787 11.8788 11.8869 11.8871 11.8929 11.8935 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 0.9863 0.9863 0.0000 0.0000 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 0.3639 ( 14568 PWs) bands (ev): -1.2393 -1.2393 -0.4225 -0.4225 -0.4189 -0.4189 0.0906 0.0906 0.4860 0.4860 0.6993 0.6993 0.7021 0.7021 0.8605 0.8605 4.8124 4.8124 4.8433 4.8433 5.4236 5.4236 5.4499 5.4499 5.5040 5.5040 5.7580 5.7580 6.1979 6.1979 6.2173 6.2173 6.5511 6.5511 6.5749 6.5749 6.7787 6.7787 6.9160 6.9160 6.9642 6.9642 6.9759 6.9759 7.3454 7.3454 7.6943 7.6943 7.7209 7.7209 7.7429 7.7429 8.0775 8.0775 8.1230 8.1230 8.3858 8.3858 8.4043 8.4043 8.4295 8.4295 9.1325 9.1325 9.4493 9.4493 9.5091 9.5091 9.5337 9.5337 9.8612 9.8612 9.8620 9.8620 10.2041 10.2041 10.2623 10.2623 10.5977 10.5977 10.6375 10.6375 10.6626 10.6626 10.8752 10.8752 10.9846 10.9846 11.3620 11.3620 11.3721 11.3721 11.5282 11.5282 12.0570 12.0576 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 0.9998 0.9998 0.9955 0.9955 0.9725 0.9725 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 0.5774-0.7279 ( 14460 PWs) bands (ev): -0.5752 -0.5752 -0.5752 -0.5752 0.1559 0.1559 0.1559 0.1559 0.1588 0.1588 0.1588 0.1588 0.5862 0.5862 0.5862 0.5862 5.0078 5.0078 5.0078 5.0078 5.0628 5.0628 5.0628 5.0628 5.8627 5.8627 5.8627 5.8627 6.4006 6.4006 6.4006 6.4006 6.4686 6.4686 6.4686 6.4686 6.9516 6.9516 6.9516 6.9516 7.0345 7.0345 7.0345 7.0345 7.1896 7.1896 7.1896 7.1896 7.2653 7.2653 7.2653 7.2653 8.7241 8.7241 8.7241 8.7241 8.7655 8.7655 8.7655 8.7655 9.0692 9.0692 9.0692 9.0692 9.4389 9.4389 9.4389 9.4389 9.4409 9.4409 9.4409 9.4409 9.5050 9.5050 9.5050 9.5050 10.9240 10.9240 10.9240 10.9240 11.1742 11.1742 11.1743 11.1743 11.1762 11.1763 11.1763 11.1764 11.3480 11.3481 11.3482 11.3484 11.4254 11.4262 11.4339 11.4439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.7111 ev ! total energy = -246.46952617 Ry Harris-Foulkes estimate = -246.46952617 Ry estimated scf accuracy < 4.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 99.72876977 Ry hartree contribution = 3.69580980 Ry xc contribution = -149.24311016 Ry ewald contribution = -200.65043869 Ry smearing contrib. (-TS) = -0.00055689 Ry convergence has been achieved in 21 iterations Writing output data file Zr5Sb3P.save init_run : 4.64s CPU 4.74s WALL ( 1 calls) electrons : 151.87s CPU 153.22s WALL ( 1 calls) Called by init_run: wfcinit : 4.21s CPU 4.25s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 131.18s CPU 132.27s WALL ( 22 calls) sum_band : 17.62s CPU 17.83s WALL ( 22 calls) v_of_rho : 0.15s CPU 0.17s WALL ( 22 calls) v_h : 0.02s CPU 0.01s WALL ( 22 calls) v_xc : 0.14s CPU 0.15s WALL ( 22 calls) newd : 2.74s CPU 2.76s WALL ( 22 calls) mix_rho : 0.17s CPU 0.16s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.30s WALL ( 405 calls) cegterg : 126.96s CPU 127.92s WALL ( 198 calls) Called by sum_band: sum_band:bec : 1.88s CPU 1.89s WALL ( 198 calls) addusdens : 1.36s CPU 1.36s WALL ( 22 calls) Called by *egterg: h_psi : 78.20s CPU 79.05s WALL ( 1137 calls) s_psi : 6.18s CPU 6.15s WALL ( 1137 calls) g_psi : 0.10s CPU 0.09s WALL ( 930 calls) cdiaghg : 33.49s CPU 33.63s WALL ( 1119 calls) cegterg:over : 4.65s CPU 4.61s WALL ( 930 calls) cegterg:upda : 3.06s CPU 3.15s WALL ( 930 calls) cegterg:last : 1.41s CPU 1.41s WALL ( 225 calls) cdiaghg:chol : 1.16s CPU 1.26s WALL ( 1119 calls) cdiaghg:inve : 0.90s CPU 0.92s WALL ( 1119 calls) cdiaghg:para : 2.24s CPU 2.22s WALL ( 2238 calls) Called by h_psi: h_psi:vloc : 65.39s CPU 66.18s WALL ( 1137 calls) h_psi:vnl : 12.71s CPU 12.74s WALL ( 1137 calls) add_vuspsi : 6.13s CPU 6.19s WALL ( 1137 calls) General routines calbec : 8.77s CPU 8.73s WALL ( 1335 calls) fft : 0.47s CPU 0.47s WALL ( 676 calls) ffts : 0.12s CPU 0.12s WALL ( 176 calls) fftw : 74.84s CPU 75.69s WALL ( 259724 calls) interpolate : 0.24s CPU 0.24s WALL ( 176 calls) Parallel routines fft_scatter : 53.86s CPU 54.40s WALL ( 260576 calls) PWSCF : 2m41.69s CPU 2m44.21s WALL This run was terminated on: 9:22: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=