Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:46:40 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 63 50 14 2365 1680 248 Max 64 51 15 2370 1705 251 Sum 4567 3667 1027 170389 121951 17913 bravais-lattice index = 14 lattice parameter (alat) = 16.2987 a.u. unit-cell volume = 2555.0004 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 250.0000 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)= 16.298698 celldm(2)= 1.000000 celldm(3)= 0.681399 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 0.681399 ) 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 1.467568 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 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) Sn 14.00 118.71000 Sn( 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 ) ( 0.3406996 ) 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 0.3668921), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7337842), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3668921), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7337842), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3668921), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7337842), 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: 170389 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 121951 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 432, 176) NL pseudopotentials 1.42 Mb ( 216, 432) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2367) G-vector shells 0.01 Mb ( 1128) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.64 Mb ( 432, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 2.32 Mb ( 432, 2, 176) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 145.97133, renormalised to 146.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 7.3 secs per-process dynamical memory: 73.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.90E-04, avg # of iterations = 2.0 total cpu time spent up to now is 22.6 secs total energy = -1321.13823297 Ry Harris-Foulkes estimate = -1321.87887003 Ry estimated scf accuracy < 0.93640585 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 6.8 total cpu time spent up to now is 39.6 secs total energy = -1320.17689991 Ry Harris-Foulkes estimate = -1323.97315970 Ry estimated scf accuracy < 17.41190469 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 6.0 total cpu time spent up to now is 55.4 secs total energy = -1321.63666419 Ry Harris-Foulkes estimate = -1321.79137539 Ry estimated scf accuracy < 0.41264572 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 2.7 total cpu time spent up to now is 63.8 secs total energy = -1321.68157839 Ry Harris-Foulkes estimate = -1321.74004899 Ry estimated scf accuracy < 0.17428971 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-04, avg # of iterations = 2.2 total cpu time spent up to now is 71.8 secs total energy = -1321.71689395 Ry Harris-Foulkes estimate = -1321.72548112 Ry estimated scf accuracy < 0.03017940 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-05, avg # of iterations = 4.0 total cpu time spent up to now is 80.9 secs total energy = -1321.72091057 Ry Harris-Foulkes estimate = -1321.72128609 Ry estimated scf accuracy < 0.00106110 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.27E-07, avg # of iterations = 9.3 total cpu time spent up to now is 99.6 secs total energy = -1321.72128705 Ry Harris-Foulkes estimate = -1321.72135292 Ry estimated scf accuracy < 0.00014019 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-08, avg # of iterations = 3.9 total cpu time spent up to now is 109.9 secs total energy = -1321.72131250 Ry Harris-Foulkes estimate = -1321.72134302 Ry estimated scf accuracy < 0.00013531 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-08, avg # of iterations = 2.0 total cpu time spent up to now is 117.2 secs total energy = -1321.72132290 Ry Harris-Foulkes estimate = -1321.72132562 Ry estimated scf accuracy < 0.00000644 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-09, avg # of iterations = 4.8 total cpu time spent up to now is 129.5 secs total energy = -1321.72132661 Ry Harris-Foulkes estimate = -1321.72132754 Ry estimated scf accuracy < 0.00000522 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-09, avg # of iterations = 1.2 total cpu time spent up to now is 136.4 secs total energy = -1321.72132681 Ry Harris-Foulkes estimate = -1321.72132707 Ry estimated scf accuracy < 0.00000074 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-10, avg # of iterations = 3.2 total cpu time spent up to now is 146.0 secs total energy = -1321.72132697 Ry Harris-Foulkes estimate = -1321.72132698 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-11, avg # of iterations = 4.7 total cpu time spent up to now is 156.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15253 PWs) bands (ev): -10.7135 -10.7135 -10.7092 -10.7092 -10.7090 -10.7090 -10.6957 -10.6957 -10.6956 -10.6956 -10.6945 -10.6945 -10.6893 -10.6893 -10.6893 -10.6893 -10.6852 -10.6852 -10.6831 -10.6831 -10.6828 -10.6828 -10.6823 -10.6823 -9.6909 -9.6909 -9.6898 -9.6898 -9.6889 -9.6889 -9.6835 -9.6835 -9.6813 -9.6813 -9.6789 -9.6789 -9.6640 -9.6640 -9.6620 -9.6620 -9.6599 -9.6599 -9.6540 -9.6540 -9.6536 -9.6536 -9.6532 -9.6532 -9.6528 -9.6528 -9.6505 -9.6505 -9.6477 -9.6477 -9.6452 -9.6452 -9.6449 -9.6449 -9.6444 -9.6444 1.2648 1.2648 2.6889 2.6889 2.6929 2.6929 3.5683 3.5683 3.5754 3.5754 3.9892 3.9892 5.8692 5.8692 6.1413 6.1413 6.8171 6.8171 6.9735 6.9735 6.9968 6.9968 7.1782 7.1782 7.2241 7.2241 7.2670 7.2670 7.4197 7.4197 7.5239 7.5239 7.5822 7.5822 7.6499 7.6499 7.6760 7.6760 7.6947 7.6947 7.8067 7.8067 7.8616 7.8616 7.8725 7.8725 8.2580 8.2580 8.3522 8.3522 8.8754 8.8754 8.8983 8.8983 8.9615 8.9615 8.9734 8.9734 9.0176 9.0176 9.3831 9.3831 9.4057 9.4057 9.4154 9.4154 9.4664 9.4664 9.5450 9.5450 9.7002 9.7002 9.8887 9.8887 9.8949 9.8949 9.9214 9.9214 9.9988 9.9988 10.1451 10.1451 10.2945 10.2945 10.3151 10.3151 10.4978 10.4978 10.5067 10.5067 11.0147 11.0147 11.0764 11.0764 11.4659 11.4659 11.6827 11.6827 11.7446 11.7446 12.4681 12.4681 12.7517 12.7517 12.7523 12.7523 12.7695 12.7695 12.9550 12.9550 12.9948 13.0002 13.0170 13.0170 13.0427 13.0428 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3669 ( 15253 PWs) bands (ev): -10.7111 -10.7111 -10.7080 -10.7080 -10.7079 -10.7079 -10.6990 -10.6990 -10.6985 -10.6985 -10.6977 -10.6977 -10.6879 -10.6879 -10.6869 -10.6869 -10.6838 -10.6838 -10.6832 -10.6832 -10.6828 -10.6828 -10.6822 -10.6822 -9.6911 -9.6911 -9.6892 -9.6892 -9.6886 -9.6886 -9.6825 -9.6825 -9.6807 -9.6807 -9.6791 -9.6791 -9.6634 -9.6634 -9.6631 -9.6631 -9.6611 -9.6611 -9.6584 -9.6584 -9.6552 -9.6552 -9.6549 -9.6549 -9.6505 -9.6505 -9.6472 -9.6472 -9.6455 -9.6455 -9.6451 -9.6451 -9.6447 -9.6447 -9.6442 -9.6442 1.5561 1.5561 2.8735 2.8735 2.8767 2.8767 3.4022 3.4022 3.5667 3.5667 3.5724 3.5724 6.1054 6.1054 6.4830 6.4830 6.6255 6.6255 6.6629 6.6629 7.0120 7.0120 7.0285 7.0285 7.2681 7.2681 7.3247 7.3247 7.3269 7.3269 7.4630 7.4630 7.5476 7.5476 7.5886 7.5886 7.7247 7.7247 7.7250 7.7250 7.7815 7.7815 7.8262 7.8262 7.9172 7.9172 8.3240 8.3240 8.4725 8.4725 8.5317 8.5317 8.5602 8.5602 8.6666 8.6666 8.7877 8.7877 9.0021 9.0021 9.2085 9.2085 9.2622 9.2622 9.3416 9.3416 9.3539 9.3539 9.8576 9.8576 9.9359 9.9359 9.9782 9.9782 9.9970 9.9970 10.2683 10.2683 10.2687 10.2687 10.5271 10.5271 10.6579 10.6579 10.6774 10.6774 10.6927 10.6927 10.8383 10.8383 10.8522 10.8522 11.1070 11.1070 11.1796 11.1796 11.9108 11.9108 11.9922 11.9922 12.4875 12.4875 12.4986 12.4986 12.5013 12.5013 12.7407 12.7407 12.7556 12.7556 12.7696 12.7696 13.0531 13.0531 13.0864 13.0864 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 0.7407 0.7407 0.4064 0.4064 0.1820 0.1820 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7338 ( 15264 PWs) bands (ev): -10.7048 -10.7048 -10.7048 -10.7048 -10.7044 -10.7044 -10.7044 -10.7044 -10.7039 -10.7039 -10.7039 -10.7039 -10.6850 -10.6850 -10.6850 -10.6850 -10.6840 -10.6840 -10.6840 -10.6840 -10.6825 -10.6825 -10.6825 -10.6825 -9.6863 -9.6863 -9.6863 -9.6863 -9.6852 -9.6852 -9.6852 -9.6852 -9.6844 -9.6844 -9.6844 -9.6844 -9.6629 -9.6629 -9.6629 -9.6629 -9.6602 -9.6602 -9.6602 -9.6602 -9.6577 -9.6577 -9.6577 -9.6577 -9.6462 -9.6462 -9.6462 -9.6462 -9.6448 -9.6448 -9.6448 -9.6448 -9.6442 -9.6442 -9.6442 -9.6442 2.3584 2.3584 2.3584 2.3584 3.3035 3.3035 3.3035 3.3035 3.3038 3.3038 3.3038 3.3038 6.6678 6.6678 6.6678 6.6678 6.6973 6.6973 6.6973 6.6973 6.7412 6.7412 6.7412 6.7412 7.3625 7.3625 7.3625 7.3625 7.4512 7.4512 7.4512 7.4512 7.4779 7.4779 7.4779 7.4779 7.6052 7.6052 7.6052 7.6052 7.7470 7.7470 7.7470 7.7470 7.7499 7.7499 7.7499 7.7499 8.4748 8.4748 8.4748 8.4748 8.5636 8.5636 8.5636 8.5636 8.5908 8.5908 8.5908 8.5908 9.6335 9.6335 9.6335 9.6335 9.6340 9.6340 9.6340 9.6340 9.7859 9.7859 9.7859 9.7859 10.0259 10.0259 10.0259 10.0259 10.0441 10.0441 10.0441 10.0441 10.9529 10.9529 10.9529 10.9529 10.9955 10.9955 10.9955 10.9955 11.0191 11.0191 11.0191 11.0191 11.2852 11.2852 11.2852 11.2852 12.5912 12.5912 12.5912 12.5912 12.6239 12.6239 12.6239 12.6239 12.6382 12.6382 12.6382 12.6382 12.8523 12.8523 12.8523 12.8523 12.8671 12.8671 12.8671 12.8671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15290 PWs) bands (ev): -10.7123 -10.7123 -10.7100 -10.7100 -10.7091 -10.7091 -10.6959 -10.6959 -10.6953 -10.6953 -10.6947 -10.6947 -10.6890 -10.6890 -10.6874 -10.6874 -10.6862 -10.6862 -10.6839 -10.6839 -10.6834 -10.6834 -10.6820 -10.6820 -9.6906 -9.6906 -9.6899 -9.6899 -9.6887 -9.6887 -9.6819 -9.6819 -9.6815 -9.6815 -9.6798 -9.6798 -9.6634 -9.6634 -9.6606 -9.6606 -9.6596 -9.6596 -9.6569 -9.6569 -9.6550 -9.6550 -9.6537 -9.6537 -9.6519 -9.6519 -9.6495 -9.6495 -9.6468 -9.6468 -9.6462 -9.6462 -9.6453 -9.6453 -9.6444 -9.6444 1.5493 1.5493 2.2905 2.2905 2.5995 2.5995 3.4202 3.4202 3.6664 3.6664 4.0125 4.0125 5.7259 5.7259 6.4296 6.4296 6.9349 6.9349 7.0607 7.0607 7.1032 7.1032 7.3055 7.3055 7.3896 7.3896 7.4263 7.4263 7.4679 7.4679 7.5106 7.5106 7.5967 7.5967 7.6056 7.6056 7.7103 7.7103 7.7405 7.7405 7.8716 7.8716 7.9474 7.9474 8.1316 8.1316 8.1487 8.1487 8.2294 8.2294 8.2668 8.2668 8.4440 8.4440 8.8125 8.8125 8.9619 8.9619 9.1464 9.1464 9.2891 9.2891 9.3715 9.3715 9.4811 9.4811 9.5890 9.5890 9.6847 9.6847 9.7438 9.7438 9.8917 9.8917 9.9209 9.9209 9.9250 9.9250 9.9536 9.9536 10.1081 10.1081 10.2001 10.2001 10.3697 10.3697 10.5118 10.5118 10.5896 10.5896 10.6637 10.6637 11.4360 11.4360 11.6825 11.6825 11.7636 11.7636 11.9641 11.9641 12.3693 12.3693 12.4773 12.4773 12.5517 12.5517 12.6599 12.6599 12.7112 12.7112 12.7762 12.7762 12.9283 12.9283 12.9496 12.9496 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 0.9977 0.9977 0.6515 0.6515 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3669 ( 15262 PWs) bands (ev): -10.7104 -10.7104 -10.7087 -10.7087 -10.7078 -10.7078 -10.6991 -10.6991 -10.6987 -10.6987 -10.6977 -10.6977 -10.6871 -10.6871 -10.6861 -10.6861 -10.6852 -10.6852 -10.6836 -10.6836 -10.6828 -10.6828 -10.6818 -10.6818 -9.6905 -9.6905 -9.6895 -9.6895 -9.6888 -9.6888 -9.6819 -9.6819 -9.6808 -9.6808 -9.6795 -9.6795 -9.6642 -9.6642 -9.6616 -9.6616 -9.6608 -9.6608 -9.6595 -9.6595 -9.6565 -9.6565 -9.6543 -9.6543 -9.6495 -9.6495 -9.6472 -9.6472 -9.6465 -9.6465 -9.6457 -9.6457 -9.6446 -9.6446 -9.6432 -9.6432 1.8279 1.8279 2.5182 2.5182 2.7821 2.7821 3.4489 3.4489 3.4958 3.4958 3.6189 3.6189 5.6814 5.6814 6.5437 6.5437 6.6021 6.6021 6.8525 6.8525 6.9065 6.9065 7.1410 7.1410 7.2477 7.2477 7.4072 7.4072 7.5027 7.5027 7.5682 7.5682 7.6662 7.6662 7.6873 7.6873 7.7385 7.7385 7.8150 7.8150 7.8978 7.8978 8.0616 8.0616 8.0797 8.0797 8.1887 8.1887 8.3276 8.3276 8.5075 8.5075 8.6736 8.6736 8.7646 8.7646 8.8233 8.8233 8.9876 8.9876 9.0919 9.0919 9.2077 9.2077 9.4846 9.4846 9.5212 9.5212 9.5994 9.5994 9.7625 9.7625 9.8723 9.8723 9.8795 9.8795 10.3033 10.3033 10.3709 10.3709 10.3911 10.3911 10.6220 10.6220 10.6730 10.6730 10.7534 10.7534 10.7980 10.7980 10.9768 10.9768 11.0960 11.0960 11.6201 11.6201 11.6571 11.6571 11.8029 11.8029 12.1172 12.1172 12.3830 12.3830 12.4538 12.4538 12.5532 12.5532 12.6244 12.6244 12.8124 12.8124 12.8865 12.8865 12.9956 12.9956 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 0.9756 0.9756 0.4867 0.4867 0.0026 0.0026 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 k = 0.0000 0.3849-0.7338 ( 15212 PWs) bands (ev): -10.7052 -10.7052 -10.7051 -10.7051 -10.7046 -10.7046 -10.7045 -10.7045 -10.7034 -10.7034 -10.7034 -10.7034 -10.6853 -10.6853 -10.6853 -10.6853 -10.6837 -10.6837 -10.6834 -10.6834 -10.6825 -10.6825 -10.6823 -10.6823 -9.6861 -9.6861 -9.6858 -9.6858 -9.6856 -9.6856 -9.6854 -9.6854 -9.6846 -9.6846 -9.6846 -9.6846 -9.6630 -9.6630 -9.6627 -9.6627 -9.6609 -9.6609 -9.6604 -9.6604 -9.6575 -9.6575 -9.6573 -9.6573 -9.6468 -9.6468 -9.6466 -9.6466 -9.6453 -9.6453 -9.6451 -9.6451 -9.6429 -9.6429 -9.6429 -9.6429 2.5825 2.5825 2.5826 2.5826 3.0805 3.0805 3.0817 3.0817 3.2285 3.2285 3.2295 3.2295 6.0029 6.0029 6.0042 6.0042 6.5743 6.5743 6.5771 6.5771 7.2092 7.2092 7.2128 7.2128 7.4375 7.4375 7.4535 7.4535 7.4973 7.4973 7.5279 7.5279 7.6548 7.6548 7.6684 7.6684 7.6850 7.6850 7.6907 7.6907 7.8050 7.8050 7.8338 7.8338 8.0757 8.0757 8.0986 8.0986 8.4109 8.4109 8.4847 8.4847 8.6113 8.6113 8.6685 8.6685 8.8134 8.8134 8.8219 8.8219 9.2555 9.2555 9.2745 9.2745 9.5611 9.5611 9.5704 9.5704 9.7241 9.7241 9.7293 9.7293 10.1559 10.1559 10.1600 10.1600 10.2339 10.2339 10.2369 10.2369 10.6514 10.6514 10.6605 10.6605 10.9518 10.9518 10.9573 10.9573 11.3337 11.3337 11.3476 11.3476 11.4179 11.4179 11.4281 11.4281 11.8789 11.8789 11.9004 11.9004 12.2187 12.2187 12.2247 12.2247 12.2898 12.2898 12.3206 12.3206 12.6490 12.6490 12.6563 12.6563 12.7205 12.7205 12.7207 12.7207 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 0.8219 0.8219 0.7032 0.7032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15276 PWs) bands (ev): -10.7115 -10.7115 -10.7102 -10.7102 -10.7095 -10.7095 -10.6959 -10.6959 -10.6959 -10.6959 -10.6943 -10.6943 -10.6898 -10.6898 -10.6851 -10.6851 -10.6851 -10.6851 -10.6844 -10.6844 -10.6840 -10.6840 -10.6835 -10.6835 -9.6907 -9.6907 -9.6898 -9.6898 -9.6883 -9.6883 -9.6820 -9.6820 -9.6811 -9.6811 -9.6800 -9.6800 -9.6635 -9.6635 -9.6608 -9.6608 -9.6588 -9.6588 -9.6571 -9.6571 -9.6549 -9.6549 -9.6545 -9.6545 -9.6506 -9.6506 -9.6491 -9.6491 -9.6481 -9.6481 -9.6475 -9.6475 -9.6449 -9.6449 -9.6441 -9.6441 1.9613 1.9613 1.9647 1.9647 2.3777 2.3777 3.3136 3.3136 3.9011 3.9011 3.9074 3.9074 5.7517 5.7517 6.8542 6.8542 6.8578 6.8578 7.0751 7.0751 7.1628 7.1628 7.2103 7.2103 7.2900 7.2900 7.3675 7.3675 7.4235 7.4235 7.4302 7.4302 7.5914 7.5914 7.6046 7.6046 7.7355 7.7355 7.8626 7.8626 7.9258 7.9258 7.9806 7.9806 8.0435 8.0435 8.0821 8.0821 8.1190 8.1190 8.3102 8.3102 8.7599 8.7599 8.7955 8.7955 9.0446 9.0446 9.1741 9.1741 9.1975 9.1975 9.2367 9.2367 9.3656 9.3656 9.6169 9.6169 9.6431 9.6431 9.7700 9.7700 9.7874 9.7874 9.9322 9.9322 9.9984 9.9984 10.0751 10.0751 10.0901 10.0901 10.0944 10.0944 10.3112 10.3112 10.3250 10.3250 10.5424 10.5424 11.3419 11.3419 11.3717 11.3717 11.6197 11.6197 11.6869 11.6869 12.1710 12.1710 12.2014 12.2014 12.2569 12.2569 12.5562 12.5562 12.5987 12.5987 12.9333 12.9333 12.9347 12.9347 12.9793 12.9793 13.1812 13.1814 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3669 ( 15228 PWs) bands (ev): -10.7099 -10.7099 -10.7091 -10.7091 -10.7078 -10.7078 -10.6993 -10.6993 -10.6989 -10.6989 -10.6974 -10.6974 -10.6877 -10.6877 -10.6848 -10.6848 -10.6846 -10.6846 -10.6840 -10.6840 -10.6830 -10.6830 -10.6824 -10.6824 -9.6901 -9.6901 -9.6896 -9.6896 -9.6890 -9.6890 -9.6814 -9.6814 -9.6810 -9.6810 -9.6797 -9.6797 -9.6639 -9.6639 -9.6627 -9.6627 -9.6600 -9.6600 -9.6598 -9.6598 -9.6555 -9.6555 -9.6551 -9.6551 -9.6490 -9.6490 -9.6479 -9.6479 -9.6463 -9.6463 -9.6455 -9.6455 -9.6451 -9.6451 -9.6428 -9.6428 2.2170 2.2170 2.2202 2.2202 2.5842 2.5842 3.3234 3.3234 3.6326 3.6326 3.6364 3.6364 5.6260 5.6260 6.6125 6.6125 6.6352 6.6352 6.6981 6.6981 7.0256 7.0256 7.0638 7.0638 7.2493 7.2493 7.4136 7.4136 7.4355 7.4355 7.5686 7.5686 7.6302 7.6302 7.7156 7.7156 7.7413 7.7413 7.7863 7.7863 7.8988 7.8988 7.9734 7.9734 8.3970 8.3970 8.4620 8.4620 8.5856 8.5856 8.6427 8.6427 8.7357 8.7357 8.7473 8.7473 8.9035 8.9035 8.9178 8.9178 8.9437 8.9437 9.0489 9.0489 9.4382 9.4382 9.5081 9.5081 9.5528 9.5528 9.6810 9.6810 10.0065 10.0065 10.0221 10.0221 10.0546 10.0546 10.4153 10.4153 10.4278 10.4278 10.4358 10.4358 10.6666 10.6666 10.6821 10.6821 10.9487 10.9487 10.9662 10.9662 10.9993 10.9993 11.7892 11.7892 11.8080 11.8080 11.8667 11.8667 11.9145 11.9145 12.3773 12.3773 12.3980 12.3980 12.4643 12.4643 12.4739 12.4739 12.6206 12.6206 13.0503 13.0503 13.0850 13.0850 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 0.6024 0.6024 0.3269 0.3269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7338 ( 15210 PWs) bands (ev): -10.7051 -10.7051 -10.7051 -10.7051 -10.7049 -10.7049 -10.7049 -10.7049 -10.7032 -10.7032 -10.7032 -10.7032 -10.6855 -10.6855 -10.6855 -10.6855 -10.6832 -10.6832 -10.6832 -10.6832 -10.6825 -10.6825 -10.6825 -10.6825 -9.6858 -9.6858 -9.6858 -9.6858 -9.6854 -9.6854 -9.6854 -9.6854 -9.6850 -9.6850 -9.6850 -9.6850 -9.6627 -9.6627 -9.6627 -9.6627 -9.6611 -9.6611 -9.6611 -9.6611 -9.6570 -9.6570 -9.6570 -9.6570 -9.6468 -9.6468 -9.6468 -9.6468 -9.6455 -9.6455 -9.6455 -9.6455 -9.6423 -9.6423 -9.6423 -9.6423 2.8941 2.8941 2.8941 2.8941 2.8970 2.8970 2.8970 2.8970 3.0541 3.0541 3.0541 3.0541 5.8691 5.8691 5.8691 5.8691 6.8182 6.8182 6.8182 6.8182 6.8616 6.8616 6.8616 6.8616 7.4719 7.4719 7.4719 7.4719 7.5446 7.5446 7.5446 7.5446 7.6902 7.6902 7.6902 7.6902 7.7525 7.7525 7.7525 7.7525 7.7645 7.7645 7.7645 7.7645 8.5742 8.5742 8.5742 8.5742 8.6330 8.6330 8.6330 8.6330 8.6475 8.6475 8.6475 8.6475 8.7207 8.7207 8.7207 8.7207 9.3260 9.3260 9.3260 9.3260 9.3538 9.3538 9.3538 9.3538 9.7452 9.7452 9.7452 9.7452 10.2574 10.2574 10.2574 10.2574 10.2690 10.2690 10.2690 10.2690 10.4292 10.4292 10.4292 10.4292 11.0891 11.0891 11.0891 11.0891 11.1002 11.1002 11.1002 11.1002 11.4750 11.4750 11.4750 11.4750 12.0963 12.0963 12.0963 12.0963 12.1432 12.1432 12.1432 12.1432 12.1514 12.1514 12.1514 12.1514 12.4461 12.4461 12.4461 12.4461 12.6716 12.6716 12.6716 12.6718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.6722 ev ! total energy = -1321.72132698 Ry Harris-Foulkes estimate = -1321.72132698 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -467.14069088 Ry hartree contribution = 358.62222231 Ry xc contribution = -443.28944004 Ry ewald contribution = -769.91180637 Ry smearing contrib. (-TS) = -0.00161200 Ry convergence has been achieved in 13 iterations Writing output data file Zr5CuSn3.save init_run : 4.94s CPU 5.06s WALL ( 1 calls) electrons : 147.96s CPU 149.21s WALL ( 1 calls) Called by init_run: wfcinit : 4.54s CPU 4.59s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 130.26s CPU 131.24s WALL ( 14 calls) sum_band : 15.83s CPU 16.03s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.10s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.09s WALL ( 14 calls) newd : 1.74s CPU 1.76s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.20s WALL ( 261 calls) cegterg : 127.26s CPU 128.21s WALL ( 126 calls) Called by sum_band: sum_band:bec : 1.30s CPU 1.31s WALL ( 126 calls) addusdens : 0.90s CPU 0.90s WALL ( 14 calls) Called by *egterg: h_psi : 73.30s CPU 74.23s WALL ( 628 calls) s_psi : 7.50s CPU 7.43s WALL ( 628 calls) g_psi : 0.08s CPU 0.11s WALL ( 493 calls) cdiaghg : 35.43s CPU 35.51s WALL ( 610 calls) cegterg:over : 5.88s CPU 5.87s WALL ( 493 calls) cegterg:upda : 4.17s CPU 4.13s WALL ( 493 calls) cegterg:last : 1.54s CPU 1.52s WALL ( 126 calls) cdiaghg:chol : 1.97s CPU 1.91s WALL ( 610 calls) cdiaghg:inve : 1.51s CPU 1.55s WALL ( 610 calls) cdiaghg:para : 2.91s CPU 2.96s WALL ( 1220 calls) Called by h_psi: h_psi:vloc : 59.13s CPU 60.05s WALL ( 628 calls) h_psi:vnl : 14.05s CPU 14.02s WALL ( 628 calls) add_vuspsi : 7.07s CPU 7.08s WALL ( 628 calls) General routines calbec : 9.42s CPU 9.38s WALL ( 754 calls) fft : 0.21s CPU 0.24s WALL ( 428 calls) ffts : 0.05s CPU 0.05s WALL ( 112 calls) fftw : 66.88s CPU 67.84s WALL ( 295152 calls) interpolate : 0.11s CPU 0.12s WALL ( 112 calls) Parallel routines fft_scatter : 36.27s CPU 37.11s WALL ( 295692 calls) PWSCF : 2m39.18s CPU 2m41.91s WALL This run was terminated on: 16:49:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=