Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:49:10 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 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 2343 1672 245 Max 64 51 15 2347 1683 248 Sum 4543 3643 1027 168901 120835 17745 bravais-lattice index = 14 lattice parameter (alat) = 16.2652 a.u. unit-cell volume = 2530.2366 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 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)= 16.265250 celldm(2)= 1.000000 celldm(3)= 0.678966 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 0.678966 ) 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 1.472827 ) 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 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) Si 4.00 28.08550 Si( 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 ) ( 0.3394832 ) 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 0.3682067), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7364134), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3682067), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7364134), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3682067), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7364134), 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: 168901 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 120835 G-vectors FFT dimensions: ( 75, 75, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.05 Mb ( 434, 158) NL pseudopotentials 1.43 Mb ( 217, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2347) G-vector shells 0.01 Mb ( 1183) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.19 Mb ( 434, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 2.08 Mb ( 432, 2, 158) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 131.97069, renormalised to 132.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 70.2 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 = 4.19E-04, avg # of iterations = 2.2 total cpu time spent up to now is 26.6 secs total energy = -1098.98445120 Ry Harris-Foulkes estimate = -1099.39960108 Ry estimated scf accuracy < 0.57232131 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.9 total cpu time spent up to now is 44.8 secs total energy = -1098.49705779 Ry Harris-Foulkes estimate = -1100.03680622 Ry estimated scf accuracy < 6.16778556 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 6.0 total cpu time spent up to now is 60.8 secs total energy = -1099.18154036 Ry Harris-Foulkes estimate = -1099.34343881 Ry estimated scf accuracy < 0.59774008 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-04, avg # of iterations = 2.8 total cpu time spent up to now is 70.3 secs total energy = -1099.24908201 Ry Harris-Foulkes estimate = -1099.26400860 Ry estimated scf accuracy < 0.03880576 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 6.4 total cpu time spent up to now is 85.7 secs total energy = -1099.26231480 Ry Harris-Foulkes estimate = -1099.26475656 Ry estimated scf accuracy < 0.00812766 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-06, avg # of iterations = 2.8 total cpu time spent up to now is 94.8 secs total energy = -1099.26281200 Ry Harris-Foulkes estimate = -1099.26316760 Ry estimated scf accuracy < 0.00147320 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 5.8 total cpu time spent up to now is 107.3 secs total energy = -1099.26319504 Ry Harris-Foulkes estimate = -1099.26329153 Ry estimated scf accuracy < 0.00091392 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-07, avg # of iterations = 1.0 total cpu time spent up to now is 114.7 secs total energy = -1099.26319556 Ry Harris-Foulkes estimate = -1099.26322987 Ry estimated scf accuracy < 0.00015523 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 4.1 total cpu time spent up to now is 124.6 secs total energy = -1099.26321923 Ry Harris-Foulkes estimate = -1099.26322142 Ry estimated scf accuracy < 0.00000837 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-09, avg # of iterations = 4.2 total cpu time spent up to now is 136.2 secs total energy = -1099.26322233 Ry Harris-Foulkes estimate = -1099.26322345 Ry estimated scf accuracy < 0.00000733 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-09, avg # of iterations = 2.0 total cpu time spent up to now is 144.1 secs total energy = -1099.26322298 Ry Harris-Foulkes estimate = -1099.26322309 Ry estimated scf accuracy < 0.00000054 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-10, avg # of iterations = 4.9 total cpu time spent up to now is 155.4 secs total energy = -1099.26322306 Ry Harris-Foulkes estimate = -1099.26322310 Ry estimated scf accuracy < 0.00000043 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 1.0 total cpu time spent up to now is 162.6 secs total energy = -1099.26322306 Ry Harris-Foulkes estimate = -1099.26322307 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.60E-11, avg # of iterations = 3.9 total cpu time spent up to now is 172.0 secs total energy = -1099.26322307 Ry Harris-Foulkes estimate = -1099.26322307 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-11, avg # of iterations = 4.0 total cpu time spent up to now is 182.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15085 PWs) bands (ev): -10.6038 -10.6038 -10.6018 -10.6018 -10.6010 -10.6010 -10.5892 -10.5892 -10.5891 -10.5891 -10.5886 -10.5886 -10.5724 -10.5724 -10.5713 -10.5713 -10.5710 -10.5710 -10.5671 -10.5671 -10.5645 -10.5645 -10.5633 -10.5633 -9.5826 -9.5826 -9.5825 -9.5825 -9.5818 -9.5818 -9.5745 -9.5745 -9.5738 -9.5738 -9.5709 -9.5709 -9.5552 -9.5552 -9.5492 -9.5492 -9.5469 -9.5469 -9.5415 -9.5415 -9.5409 -9.5409 -9.5401 -9.5401 -9.5400 -9.5400 -9.5358 -9.5358 -9.5314 -9.5314 -9.5301 -9.5301 -9.5266 -9.5266 -9.5265 -9.5265 0.7956 0.7956 2.6665 2.6665 2.8013 2.8013 2.8053 2.8053 3.5343 3.5343 3.5469 3.5469 3.9645 3.9645 4.4837 4.4837 6.3034 6.3034 6.8629 6.8629 6.9066 6.9066 6.9172 6.9172 6.9775 6.9775 7.7341 7.7341 7.9060 7.9060 8.0362 8.0362 8.0827 8.0827 8.1338 8.1338 8.2424 8.2424 8.2806 8.2806 8.5680 8.5680 8.6055 8.6055 8.6063 8.6063 8.6656 8.6656 9.5792 9.5792 9.7369 9.7369 9.8094 9.8094 9.8234 9.8234 9.8774 9.8774 9.9508 9.9508 10.0385 10.0385 10.1084 10.1084 10.1186 10.1186 10.2089 10.2089 10.3314 10.3314 10.4919 10.4919 10.5266 10.5266 11.3410 11.3410 11.8215 11.8215 11.8877 11.8877 12.2885 12.2885 12.7474 12.7474 12.7745 12.7745 12.7839 12.7839 12.8309 12.8309 12.8319 12.8319 13.0335 13.0335 13.0508 13.0508 13.1490 13.1491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3682 ( 15109 PWs) bands (ev): -10.6019 -10.6019 -10.6008 -10.6008 -10.5998 -10.5998 -10.5919 -10.5919 -10.5912 -10.5912 -10.5910 -10.5910 -10.5712 -10.5712 -10.5704 -10.5704 -10.5686 -10.5686 -10.5672 -10.5672 -10.5649 -10.5649 -10.5642 -10.5642 -9.5823 -9.5823 -9.5813 -9.5813 -9.5809 -9.5809 -9.5736 -9.5736 -9.5732 -9.5732 -9.5713 -9.5713 -9.5552 -9.5552 -9.5517 -9.5517 -9.5480 -9.5480 -9.5472 -9.5472 -9.5466 -9.5466 -9.5447 -9.5447 -9.5345 -9.5345 -9.5317 -9.5317 -9.5281 -9.5281 -9.5278 -9.5278 -9.5260 -9.5260 -9.5254 -9.5254 1.0917 1.0917 2.8649 2.8649 2.9873 2.9873 2.9904 2.9904 3.1108 3.1108 3.5904 3.5904 3.6005 3.6005 4.1655 4.1655 6.3316 6.3316 6.3583 6.3583 6.6464 6.6464 7.2526 7.2526 7.2737 7.2737 7.3254 7.3254 7.9532 7.9532 8.1409 8.1409 8.2341 8.2341 8.4741 8.4741 8.4915 8.4915 8.5071 8.5071 8.6877 8.6877 8.8057 8.8057 8.8546 8.8546 8.9200 8.9200 8.9271 8.9271 9.7337 9.7337 9.7602 9.7602 9.9181 9.9181 10.0901 10.0901 10.0952 10.0952 10.1114 10.1114 10.1244 10.1244 10.1891 10.1891 10.4467 10.4467 10.5713 10.5713 10.5815 10.5815 10.7211 10.7211 10.8200 10.8200 11.6791 11.6791 11.7522 11.7522 12.5613 12.5613 12.5614 12.5614 12.5710 12.5710 12.6708 12.6708 12.7207 12.7207 12.7439 12.7439 12.8762 12.8762 12.8763 12.8764 13.1867 13.1867 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 0.9956 0.9956 0.1364 0.1364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7364 ( 15168 PWs) bands (ev): -10.5972 -10.5972 -10.5972 -10.5972 -10.5968 -10.5968 -10.5968 -10.5968 -10.5960 -10.5960 -10.5960 -10.5960 -10.5686 -10.5686 -10.5686 -10.5686 -10.5669 -10.5669 -10.5669 -10.5669 -10.5663 -10.5663 -10.5663 -10.5663 -9.5778 -9.5778 -9.5778 -9.5778 -9.5764 -9.5764 -9.5764 -9.5764 -9.5760 -9.5760 -9.5760 -9.5760 -9.5535 -9.5535 -9.5535 -9.5535 -9.5513 -9.5513 -9.5513 -9.5513 -9.5487 -9.5487 -9.5487 -9.5487 -9.5284 -9.5284 -9.5284 -9.5284 -9.5263 -9.5263 -9.5263 -9.5263 -9.5261 -9.5261 -9.5261 -9.5261 1.9272 1.9272 1.9272 1.9272 3.4064 3.4064 3.4064 3.4064 3.4067 3.4067 3.4067 3.4067 3.4252 3.4252 3.4252 3.4252 6.3906 6.3906 6.3906 6.3906 6.4234 6.4234 6.4234 6.4234 7.5269 7.5269 7.5269 7.5269 8.2522 8.2522 8.2522 8.2522 8.3491 8.3491 8.3491 8.3491 8.4933 8.4933 8.4933 8.4933 8.9514 8.9514 8.9514 8.9514 9.2534 9.2534 9.2534 9.2534 9.3053 9.3053 9.3053 9.3053 9.8165 9.8165 9.8165 9.8165 9.8685 9.8685 9.8685 9.8685 10.4340 10.4340 10.4340 10.4340 10.4713 10.4713 10.4713 10.4713 10.5013 10.5013 10.5013 10.5013 11.1856 11.1856 11.1856 11.1856 12.0865 12.0865 12.0865 12.0865 12.1392 12.1392 12.1392 12.1392 12.6651 12.6651 12.6652 12.6652 12.7825 12.7825 12.7825 12.7826 12.9405 12.9405 12.9406 12.9410 12.9443 12.9444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15136 PWs) bands (ev): -10.6033 -10.6033 -10.6018 -10.6018 -10.6011 -10.6011 -10.5896 -10.5896 -10.5889 -10.5889 -10.5885 -10.5885 -10.5732 -10.5732 -10.5709 -10.5709 -10.5690 -10.5690 -10.5675 -10.5675 -10.5654 -10.5654 -10.5640 -10.5640 -9.5828 -9.5828 -9.5822 -9.5822 -9.5814 -9.5814 -9.5742 -9.5742 -9.5730 -9.5730 -9.5717 -9.5717 -9.5535 -9.5535 -9.5500 -9.5500 -9.5487 -9.5487 -9.5414 -9.5414 -9.5401 -9.5401 -9.5398 -9.5398 -9.5382 -9.5382 -9.5357 -9.5357 -9.5333 -9.5333 -9.5302 -9.5302 -9.5278 -9.5278 -9.5260 -9.5260 1.0627 1.0627 2.0779 2.0779 2.6727 2.6727 2.6865 2.6865 3.6628 3.6628 3.8171 3.8171 4.0756 4.0756 4.4779 4.4779 6.2589 6.2589 6.5202 6.5202 7.0891 7.0891 7.1390 7.1390 7.2467 7.2467 7.6383 7.6383 7.7075 7.7075 8.0815 8.0815 8.1947 8.1947 8.3266 8.3266 8.4404 8.4404 8.6314 8.6314 8.6757 8.6757 8.6923 8.6923 8.7328 8.7328 8.8003 8.8003 9.4473 9.4473 9.5698 9.5698 9.6028 9.6028 9.6579 9.6579 9.7501 9.7501 9.8404 9.8404 9.9011 9.9011 10.0236 10.0236 10.1715 10.1715 10.2651 10.2651 10.3522 10.3522 10.4003 10.4003 10.7205 10.7205 11.4616 11.4616 11.5650 11.5650 11.6261 11.6261 12.0440 12.0440 12.1924 12.1924 12.4656 12.4656 12.5153 12.5153 12.7283 12.7283 12.8358 12.8358 13.0239 13.0240 13.0412 13.0412 13.2802 13.2804 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 0.9958 0.9958 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3682 ( 15100 PWs) bands (ev): -10.6018 -10.6018 -10.6009 -10.6009 -10.5997 -10.5997 -10.5919 -10.5919 -10.5918 -10.5918 -10.5906 -10.5906 -10.5715 -10.5715 -10.5697 -10.5697 -10.5681 -10.5681 -10.5670 -10.5670 -10.5656 -10.5656 -10.5644 -10.5644 -9.5820 -9.5820 -9.5815 -9.5815 -9.5808 -9.5808 -9.5736 -9.5736 -9.5728 -9.5728 -9.5717 -9.5717 -9.5541 -9.5541 -9.5523 -9.5523 -9.5497 -9.5497 -9.5476 -9.5476 -9.5461 -9.5461 -9.5435 -9.5435 -9.5335 -9.5335 -9.5311 -9.5311 -9.5293 -9.5293 -9.5287 -9.5287 -9.5265 -9.5265 -9.5245 -9.5245 1.3446 1.3446 2.3337 2.3337 2.8600 2.8600 2.8906 2.8906 3.2520 3.2520 3.6914 3.6914 3.7385 3.7385 4.0101 4.0101 6.3722 6.3722 6.5981 6.5981 7.0065 7.0065 7.0745 7.0745 7.3929 7.3929 7.6191 7.6191 7.9157 7.9157 7.9808 7.9808 8.1228 8.1228 8.3440 8.3440 8.5636 8.5636 8.6122 8.6122 8.7841 8.7841 8.8235 8.8235 8.9079 8.9079 9.1524 9.1524 9.2307 9.2307 9.3187 9.3187 9.6344 9.6344 9.6787 9.6787 9.8209 9.8209 10.0189 10.0189 10.0436 10.0436 10.2367 10.2367 10.2583 10.2583 10.5838 10.5838 10.7740 10.7740 10.8004 10.8004 10.8244 10.8244 11.0531 11.0531 11.3843 11.3843 11.7482 11.7482 11.9228 11.9228 12.0592 12.0592 12.3604 12.3604 12.4347 12.4347 12.4524 12.4524 12.7045 12.7045 12.7491 12.7491 12.9623 12.9624 13.0920 13.0920 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 0.8227 0.8227 0.4006 0.4006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7364 ( 15090 PWs) bands (ev): -10.5977 -10.5977 -10.5977 -10.5977 -10.5969 -10.5969 -10.5969 -10.5969 -10.5953 -10.5953 -10.5953 -10.5953 -10.5689 -10.5689 -10.5689 -10.5689 -10.5668 -10.5668 -10.5666 -10.5666 -10.5661 -10.5661 -10.5660 -10.5660 -9.5776 -9.5776 -9.5774 -9.5774 -9.5769 -9.5769 -9.5767 -9.5767 -9.5761 -9.5761 -9.5761 -9.5761 -9.5539 -9.5539 -9.5535 -9.5535 -9.5519 -9.5519 -9.5512 -9.5512 -9.5483 -9.5483 -9.5480 -9.5480 -9.5286 -9.5286 -9.5283 -9.5283 -9.5273 -9.5273 -9.5269 -9.5269 -9.5248 -9.5248 -9.5247 -9.5247 2.1362 2.1362 2.1362 2.1362 3.0183 3.0183 3.0190 3.0190 3.3190 3.3190 3.3199 3.3199 3.4484 3.4484 3.4484 3.4484 6.3868 6.3868 6.3965 6.3965 7.0577 7.0577 7.0804 7.0804 7.6961 7.6961 7.7125 7.7125 7.9318 7.9318 7.9652 7.9652 8.2919 8.2919 8.3617 8.3617 8.6171 8.6172 8.6300 8.6300 8.7876 8.7876 8.8004 8.8004 8.8889 8.8889 8.9413 8.9413 9.3677 9.3677 9.3763 9.3763 9.6618 9.6618 9.6727 9.6727 10.0668 10.0668 10.0763 10.0763 10.4724 10.4724 10.4799 10.4799 10.5594 10.5594 10.5652 10.5652 10.6834 10.6834 10.7020 10.7020 11.2938 11.2938 11.2993 11.2993 11.7964 11.7964 11.8362 11.8362 11.9189 11.9189 11.9618 11.9618 12.3109 12.3109 12.3198 12.3198 12.5005 12.5005 12.5069 12.5069 12.6548 12.6549 12.6772 12.6772 12.8510 12.8520 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 0.9997 0.9997 0.9989 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15120 PWs) bands (ev): -10.6032 -10.6032 -10.6017 -10.6017 -10.6011 -10.6011 -10.5903 -10.5903 -10.5886 -10.5886 -10.5882 -10.5882 -10.5743 -10.5743 -10.5687 -10.5687 -10.5685 -10.5685 -10.5671 -10.5671 -10.5659 -10.5659 -10.5655 -10.5655 -9.5827 -9.5827 -9.5825 -9.5825 -9.5809 -9.5809 -9.5746 -9.5746 -9.5725 -9.5725 -9.5717 -9.5717 -9.5541 -9.5541 -9.5500 -9.5500 -9.5483 -9.5483 -9.5415 -9.5415 -9.5405 -9.5405 -9.5378 -9.5378 -9.5373 -9.5373 -9.5355 -9.5355 -9.5355 -9.5355 -9.5299 -9.5299 -9.5293 -9.5293 -9.5255 -9.5255 1.3035 1.3035 2.0200 2.0200 2.0251 2.0251 2.9263 2.9263 3.8072 3.8072 3.9771 3.9771 3.9855 3.9855 4.4751 4.4751 6.1124 6.1124 6.7551 6.7551 6.7636 6.7636 7.3223 7.3223 7.3327 7.3327 7.6603 7.6603 7.7547 7.7547 8.1261 8.1261 8.1717 8.1717 8.4708 8.4708 8.6650 8.6650 8.6960 8.6960 8.7021 8.7021 8.7247 8.7247 8.8552 8.8552 8.9072 8.9072 9.2357 9.2357 9.2917 9.2917 9.3360 9.3360 9.5295 9.5295 9.7845 9.7845 9.8037 9.8037 10.0113 10.0113 10.0937 10.0937 10.1606 10.1606 10.1795 10.1795 10.2383 10.2383 11.0255 11.0255 11.0598 11.0598 11.2792 11.2792 11.2880 11.2880 11.5352 11.5352 11.5359 11.5359 11.8792 11.8792 12.6340 12.6340 12.7961 12.7961 12.8830 12.8830 12.8931 12.8931 12.9109 12.9109 12.9346 12.9347 12.9683 12.9683 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3682 ( 15108 PWs) bands (ev): -10.6018 -10.6018 -10.6011 -10.6011 -10.5993 -10.5993 -10.5925 -10.5925 -10.5917 -10.5917 -10.5902 -10.5902 -10.5724 -10.5724 -10.5678 -10.5678 -10.5678 -10.5678 -10.5674 -10.5674 -10.5657 -10.5657 -10.5654 -10.5654 -9.5817 -9.5817 -9.5817 -9.5817 -9.5808 -9.5808 -9.5738 -9.5738 -9.5725 -9.5725 -9.5718 -9.5718 -9.5545 -9.5545 -9.5526 -9.5526 -9.5488 -9.5488 -9.5482 -9.5482 -9.5459 -9.5459 -9.5434 -9.5434 -9.5325 -9.5325 -9.5315 -9.5315 -9.5293 -9.5293 -9.5286 -9.5286 -9.5275 -9.5275 -9.5240 -9.5240 1.5656 1.5656 2.2843 2.2843 2.2893 2.2893 3.0448 3.0448 3.4305 3.4305 3.7274 3.7274 3.7329 3.7329 3.9271 3.9271 6.5137 6.5137 6.5404 6.5404 7.1521 7.1521 7.2413 7.2413 7.2873 7.2873 7.6025 7.6025 7.9960 7.9960 8.0042 8.0042 8.2529 8.2529 8.2559 8.2559 8.5147 8.5147 8.5940 8.5940 8.7038 8.7038 8.7302 8.7302 9.1469 9.1469 9.2122 9.2122 9.2634 9.2634 9.4196 9.4196 9.6160 9.6160 9.6306 9.6306 9.6793 9.6793 9.7061 9.7061 10.0374 10.0374 10.1931 10.1931 10.5871 10.5871 10.6539 10.6539 10.6685 10.6685 10.7964 10.7964 10.8190 10.8190 11.4613 11.4613 11.5291 11.5291 11.7124 11.7124 11.7888 11.7888 11.7983 11.7983 12.0123 12.0123 12.2336 12.2336 12.3771 12.3771 12.3857 12.3857 12.9325 12.9325 12.9638 12.9638 12.9958 12.9958 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 0.9999 0.9999 0.4734 0.4734 0.1456 0.1456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7364 ( 15072 PWs) bands (ev): -10.5975 -10.5975 -10.5975 -10.5975 -10.5974 -10.5974 -10.5974 -10.5974 -10.5950 -10.5950 -10.5950 -10.5950 -10.5691 -10.5691 -10.5691 -10.5691 -10.5664 -10.5664 -10.5664 -10.5664 -10.5661 -10.5661 -10.5661 -10.5661 -9.5773 -9.5773 -9.5773 -9.5773 -9.5767 -9.5767 -9.5767 -9.5767 -9.5764 -9.5764 -9.5764 -9.5764 -9.5537 -9.5537 -9.5537 -9.5537 -9.5519 -9.5519 -9.5519 -9.5519 -9.5478 -9.5478 -9.5478 -9.5478 -9.5286 -9.5286 -9.5286 -9.5286 -9.5273 -9.5273 -9.5273 -9.5273 -9.5244 -9.5244 -9.5244 -9.5244 2.3039 2.3039 2.3039 2.3039 2.9829 2.9829 2.9829 2.9829 2.9873 2.9873 2.9873 2.9873 3.5295 3.5295 3.5295 3.5295 6.8095 6.8095 6.8095 6.8095 6.8528 6.8528 6.8528 6.8528 7.7501 7.7501 7.7501 7.7501 8.1670 8.1670 8.1670 8.1670 8.2005 8.2005 8.2005 8.2005 8.7394 8.7394 8.7394 8.7394 8.7630 8.7630 8.7630 8.7630 8.8558 8.8558 8.8558 8.8558 8.8885 8.8885 8.8885 8.8885 10.0407 10.0407 10.0407 10.0407 10.0437 10.0437 10.0437 10.0437 10.5845 10.5845 10.5845 10.5845 10.7234 10.7234 10.7234 10.7234 10.7564 10.7564 10.7564 10.7564 10.7862 10.7862 10.7862 10.7862 12.1495 12.1495 12.1495 12.1495 12.2334 12.2334 12.2334 12.2334 12.2448 12.2448 12.2449 12.2449 12.2716 12.2716 12.2716 12.2716 12.4687 12.4687 12.4688 12.4688 12.4988 12.4988 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 0.9948 0.9948 0.9948 0.9948 0.9444 0.9444 0.9444 0.9444 0.6551 0.6551 0.6551 0.6551 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.7949 ev ! total energy = -1099.26322307 Ry Harris-Foulkes estimate = -1099.26322307 Ry estimated scf accuracy < 2.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -362.74443001 Ry hartree contribution = 280.04612164 Ry xc contribution = -366.84900493 Ry ewald contribution = -649.71442383 Ry smearing contrib. (-TS) = -0.00148594 Ry convergence has been achieved in 15 iterations Writing output data file Zr5SiSn3.save init_run : 6.68s CPU 6.83s WALL ( 1 calls) electrons : 172.12s CPU 173.44s WALL ( 1 calls) Called by init_run: wfcinit : 5.33s CPU 5.42s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 149.54s CPU 150.59s WALL ( 16 calls) sum_band : 20.30s CPU 20.53s WALL ( 16 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.12s CPU 0.12s WALL ( 16 calls) newd : 2.03s CPU 2.07s WALL ( 16 calls) mix_rho : 0.13s CPU 0.13s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.24s WALL ( 297 calls) cegterg : 146.12s CPU 147.11s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.48s WALL ( 144 calls) addusdens : 1.07s CPU 1.08s WALL ( 16 calls) Called by *egterg: h_psi : 90.24s CPU 91.07s WALL ( 693 calls) s_psi : 7.17s CPU 7.25s WALL ( 693 calls) g_psi : 0.08s CPU 0.11s WALL ( 540 calls) cdiaghg : 38.39s CPU 38.46s WALL ( 675 calls) cegterg:over : 5.84s CPU 5.91s WALL ( 540 calls) cegterg:upda : 3.91s CPU 3.95s WALL ( 540 calls) cegterg:last : 1.54s CPU 1.57s WALL ( 144 calls) cdiaghg:chol : 1.78s CPU 1.71s WALL ( 675 calls) cdiaghg:inve : 1.35s CPU 1.39s WALL ( 675 calls) cdiaghg:para : 3.16s CPU 3.07s WALL ( 1350 calls) Called by h_psi: h_psi:vloc : 75.90s CPU 76.75s WALL ( 693 calls) h_psi:vnl : 14.18s CPU 14.19s WALL ( 693 calls) add_vuspsi : 7.06s CPU 7.09s WALL ( 693 calls) General routines calbec : 9.72s CPU 9.69s WALL ( 837 calls) fft : 0.38s CPU 0.38s WALL ( 490 calls) ffts : 0.05s CPU 0.07s WALL ( 128 calls) fftw : 87.88s CPU 88.91s WALL ( 293212 calls) interpolate : 0.17s CPU 0.17s WALL ( 128 calls) Parallel routines fft_scatter : 57.48s CPU 58.41s WALL ( 293830 calls) PWSCF : 3m 5.66s CPU 3m 9.69s WALL This run was terminated on: 9:52:20 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=