Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:52: 1 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 26 7 1675 1068 163 Max 36 27 8 1684 1089 172 Sum 1285 955 283 60443 38875 5979 bravais-lattice index = 14 lattice parameter (alat) = 8.5227 a.u. unit-cell volume = 864.2007 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 258.0000 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)= 8.522664 celldm(2)= 1.000000 celldm(3)= 1.611973 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 1.611973 ) 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 0.620358 ) PseudoPot. # 1 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. # 2 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Sn 14.00 118.71000 Sn( 1.00) Cu 11.00 63.54600 Cu( 1.00) Y 11.00 88.90590 Y( 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 ) ( 0.8059867 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8059867 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8059867 ) 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 ) ( 0.8059867 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8059867 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8059867 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8059867 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8059867 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.8059867 ) 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 ) ( 0.8059867 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8059867 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8059867 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2067859), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2067859), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2067859), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2067859), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2067859), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2067859), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2067859), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 60443 G-vectors FFT dimensions: ( 45, 45, 72) Smooth grid: 38875 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.37 Mb ( 282, 86) NL pseudopotentials 0.44 Mb ( 141, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1682) G-vector shells 0.01 Mb ( 825) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.48 Mb ( 282, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 0.54 Mb ( 204, 2, 86) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 71.98921, renormalised to 72.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.56E-04, avg # of iterations = 3.1 total cpu time spent up to now is 10.1 secs total energy = -738.49901210 Ry Harris-Foulkes estimate = -738.60775744 Ry estimated scf accuracy < 0.15492414 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 3.2 total cpu time spent up to now is 13.7 secs total energy = -738.46298015 Ry Harris-Foulkes estimate = -738.71919524 Ry estimated scf accuracy < 0.72275649 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 3.1 total cpu time spent up to now is 16.7 secs total energy = -738.57422120 Ry Harris-Foulkes estimate = -738.57684089 Ry estimated scf accuracy < 0.00724983 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-05, avg # of iterations = 2.8 total cpu time spent up to now is 19.7 secs total energy = -738.57598164 Ry Harris-Foulkes estimate = -738.57620854 Ry estimated scf accuracy < 0.00079077 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-06, avg # of iterations = 4.3 total cpu time spent up to now is 22.9 secs total energy = -738.57614874 Ry Harris-Foulkes estimate = -738.57617368 Ry estimated scf accuracy < 0.00009561 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-07, avg # of iterations = 2.1 total cpu time spent up to now is 25.5 secs total energy = -738.57616316 Ry Harris-Foulkes estimate = -738.57616327 Ry estimated scf accuracy < 0.00000050 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-10, avg # of iterations = 5.5 total cpu time spent up to now is 30.3 secs total energy = -738.57616357 Ry Harris-Foulkes estimate = -738.57616363 Ry estimated scf accuracy < 0.00000023 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 32.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4867 PWs) bands (ev): -30.6720 -30.6720 -30.6525 -30.6525 -11.7141 -11.7141 -11.6409 -11.6409 -10.3680 -10.3680 -10.2714 -10.2714 -10.2172 -10.2172 -10.1583 -10.1583 -9.4113 -9.4113 -9.4084 -9.4084 -9.3746 -9.3746 -9.3581 -9.3581 -8.3835 -8.3835 -8.3816 -8.3816 -8.3758 -8.3758 -8.3620 -8.3620 -8.3619 -8.3619 -8.3456 -8.3456 2.6337 2.6337 4.3181 4.3181 7.7653 7.7653 8.1783 8.1783 8.2663 8.2663 8.4867 8.4867 8.6227 8.6227 8.8131 8.8131 9.0062 9.0062 9.0582 9.0582 9.0956 9.0956 9.2709 9.2709 9.5122 9.5122 10.9957 10.9957 11.0595 11.0595 12.1532 12.1532 12.7433 12.7433 12.7503 12.7503 13.2857 13.2857 13.5153 13.5153 13.7751 13.7751 13.8074 13.8074 13.8399 13.8399 13.8466 13.8466 15.3506 15.3506 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2068 ( 4872 PWs) bands (ev): -30.6671 -30.6671 -30.6574 -30.6574 -11.6933 -11.6933 -11.6567 -11.6567 -10.3209 -10.3209 -10.2583 -10.2583 -10.2313 -10.2313 -10.2161 -10.2161 -9.3991 -9.3991 -9.3976 -9.3976 -9.3824 -9.3824 -9.3710 -9.3710 -8.3787 -8.3787 -8.3735 -8.3735 -8.3725 -8.3725 -8.3660 -8.3660 -8.3647 -8.3647 -8.3545 -8.3545 2.9468 2.9468 3.7398 3.7398 8.2578 8.2578 8.3105 8.3105 8.4116 8.4116 8.4201 8.4201 8.5279 8.5279 8.7909 8.7909 9.0281 9.0281 9.0588 9.0588 9.0634 9.0634 9.1865 9.1865 9.9685 9.9685 11.3277 11.3277 11.4102 11.4102 11.5432 11.5432 12.2277 12.2277 12.3513 12.3513 13.0771 13.0771 13.0835 13.0835 13.2328 13.2328 13.6090 13.6090 14.0599 14.0599 14.0948 14.0948 15.3178 15.3178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 4882 PWs) bands (ev): -30.6714 -30.6714 -30.6520 -30.6520 -11.7168 -11.7168 -11.6457 -11.6457 -10.3697 -10.3697 -10.2734 -10.2734 -10.2284 -10.2284 -10.1636 -10.1636 -9.4087 -9.4087 -9.3984 -9.3984 -9.3775 -9.3775 -9.3669 -9.3669 -8.3809 -8.3809 -8.3773 -8.3773 -8.3719 -8.3719 -8.3650 -8.3650 -8.3615 -8.3615 -8.3505 -8.3505 2.9253 2.9253 4.3797 4.3797 7.9997 7.9997 8.1892 8.1892 8.3334 8.3334 8.3903 8.3903 8.6365 8.6365 8.8369 8.8369 9.0142 9.0142 9.1048 9.1048 9.1230 9.1230 9.3299 9.3299 9.4814 9.4814 10.0877 10.0877 11.0142 11.0142 11.2389 11.2389 11.6128 11.6128 12.0814 12.0814 12.4828 12.4828 13.8652 13.8652 14.0399 14.0399 14.0654 14.0654 14.8390 14.8390 14.8611 14.8611 15.2984 15.2984 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 0.0000 0.0000 0.0000 0.0000 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 0.1925 0.2068 ( 4869 PWs) bands (ev): -30.6666 -30.6666 -30.6569 -30.6569 -11.6965 -11.6965 -11.6610 -11.6610 -10.3232 -10.3232 -10.2625 -10.2625 -10.2400 -10.2400 -10.2200 -10.2200 -9.4027 -9.4027 -9.3917 -9.3917 -9.3834 -9.3834 -9.3720 -9.3720 -8.3791 -8.3791 -8.3731 -8.3731 -8.3697 -8.3697 -8.3662 -8.3662 -8.3634 -8.3634 -8.3555 -8.3555 3.2111 3.2111 3.9098 3.9098 8.0638 8.0638 8.2949 8.2949 8.3979 8.3979 8.5435 8.5435 8.5835 8.5835 8.7752 8.7752 9.0264 9.0264 9.0921 9.0921 9.1397 9.1397 9.2422 9.2422 10.0769 10.0769 10.3128 10.3128 10.8061 10.8061 11.2191 11.2191 11.5327 11.5327 11.7344 11.7344 12.7439 12.7439 13.1993 13.1993 13.6073 13.6073 14.0996 14.0996 14.6427 14.6427 14.8593 14.8593 14.9470 14.9470 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 0.0000 0.0000 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 ( 4838 PWs) bands (ev): -30.6703 -30.6703 -30.6511 -30.6511 -11.7221 -11.7221 -11.6550 -11.6550 -10.3735 -10.3735 -10.2778 -10.2778 -10.2509 -10.2509 -10.1722 -10.1722 -9.4058 -9.4058 -9.3944 -9.3944 -9.3827 -9.3827 -9.3672 -9.3672 -8.3790 -8.3790 -8.3728 -8.3728 -8.3716 -8.3716 -8.3646 -8.3646 -8.3586 -8.3586 -8.3540 -8.3540 3.7008 3.7008 4.5178 4.5178 7.5584 7.5584 8.1863 8.1863 8.4318 8.4318 8.6064 8.6064 8.7831 8.7831 8.8494 8.8494 9.0330 9.0330 9.1044 9.1044 9.1915 9.1915 9.2190 9.2190 9.4366 9.4366 9.7426 9.7426 9.8301 9.8301 10.4894 10.4894 10.9483 10.9483 11.5015 11.5015 11.7940 11.7940 13.5433 13.5433 14.3076 14.3076 14.6289 14.6289 14.7339 14.7339 14.8365 14.8365 15.3849 15.3849 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 0.9996 0.9996 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 0.2068 ( 4856 PWs) bands (ev): -30.6655 -30.6655 -30.6559 -30.6559 -11.7030 -11.7030 -11.6695 -11.6695 -10.3283 -10.3283 -10.2716 -10.2716 -10.2576 -10.2576 -10.2262 -10.2262 -9.4008 -9.4008 -9.3925 -9.3925 -9.3834 -9.3834 -9.3723 -9.3723 -8.3780 -8.3780 -8.3752 -8.3752 -8.3682 -8.3682 -8.3641 -8.3641 -8.3587 -8.3587 -8.3565 -8.3565 3.8975 3.8975 4.3086 4.3086 7.5627 7.5627 7.8066 7.8066 8.6365 8.6365 8.6766 8.6766 8.7459 8.7459 8.7731 8.7731 9.0591 9.0591 9.1047 9.1047 9.2202 9.2202 9.2680 9.2680 9.3457 9.3457 9.5043 9.5043 10.6037 10.6037 10.6655 10.6655 10.8623 10.8623 11.7923 11.7923 12.1267 12.1267 12.6286 12.6286 14.2868 14.2868 14.4889 14.4889 14.6215 14.6215 15.0698 15.0698 15.6762 15.6762 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 0.9996 0.9996 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 4846 PWs) bands (ev): -30.6697 -30.6697 -30.6507 -30.6507 -11.7249 -11.7249 -11.6597 -11.6597 -10.3757 -10.3757 -10.2808 -10.2808 -10.2615 -10.2615 -10.1758 -10.1758 -9.4084 -9.4084 -9.4020 -9.4020 -9.3785 -9.3785 -9.3605 -9.3605 -8.3825 -8.3825 -8.3752 -8.3752 -8.3671 -8.3671 -8.3663 -8.3663 -8.3544 -8.3544 -8.3518 -8.3518 4.4109 4.4109 4.5043 4.5043 6.7616 6.7616 8.2854 8.2854 8.5683 8.5683 8.7885 8.7885 8.8096 8.8096 8.8632 8.8632 8.9846 8.9846 9.0787 9.0787 9.1032 9.1032 9.1619 9.1619 9.3271 9.3271 9.3963 9.3963 9.9569 9.9569 10.6581 10.6581 10.7148 10.7148 10.9041 10.9041 11.6197 11.6197 13.3291 13.3291 14.4268 14.4268 14.5881 14.5881 14.9913 14.9913 15.3230 15.3230 15.4073 15.4074 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 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 = 0.0000-0.5774 0.2068 ( 4852 PWs) bands (ev): -30.6650 -30.6650 -30.6554 -30.6554 -11.7063 -11.7063 -11.6738 -11.6738 -10.3311 -10.3311 -10.2769 -10.2769 -10.2657 -10.2657 -10.2290 -10.2290 -9.3990 -9.3990 -9.3930 -9.3930 -9.3850 -9.3850 -9.3715 -9.3715 -8.3789 -8.3789 -8.3723 -8.3723 -8.3708 -8.3708 -8.3645 -8.3645 -8.3558 -8.3558 -8.3550 -8.3550 4.4659 4.4659 4.5102 4.5102 6.9388 6.9388 7.5642 7.5642 8.7091 8.7091 8.7401 8.7401 8.8182 8.8182 8.8306 8.8306 9.0020 9.0020 9.0598 9.0598 9.1235 9.1235 9.1514 9.1514 9.3297 9.3297 9.3423 9.3423 10.1616 10.1616 10.6136 10.6136 11.2686 11.2686 11.4984 11.4984 11.8905 11.8905 12.6871 12.6871 14.4861 14.4861 14.6662 14.6662 14.7338 14.7338 14.9912 14.9912 15.2801 15.2801 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 0.6695 0.6695 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 = 0.1667 0.2887-0.0000 ( 4857 PWs) bands (ev): -30.6706 -30.6706 -30.6513 -30.6513 -11.7208 -11.7208 -11.6527 -11.6527 -10.3724 -10.3724 -10.2765 -10.2765 -10.2450 -10.2450 -10.1710 -10.1710 -9.4034 -9.4034 -9.3897 -9.3897 -9.3859 -9.3859 -9.3714 -9.3714 -8.3776 -8.3776 -8.3727 -8.3727 -8.3709 -8.3709 -8.3637 -8.3637 -8.3625 -8.3625 -8.3548 -8.3548 3.4627 3.4627 4.4888 4.4888 8.0304 8.0304 8.0749 8.0749 8.3462 8.3462 8.5135 8.5135 8.7473 8.7473 8.8483 8.8483 9.0148 9.0148 9.1343 9.1343 9.1713 9.1713 9.3050 9.3050 9.5181 9.5181 9.6571 9.6571 9.9632 9.9632 10.3915 10.3915 10.9214 10.9214 11.7369 11.7369 12.3556 12.3556 13.7116 13.7116 14.3663 14.3663 14.4751 14.4751 14.5758 14.5758 14.7373 14.7373 15.2264 15.2264 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 0.0000 0.0000 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 = 0.1667 0.2887 0.2068 ( 4863 PWs) bands (ev): -30.6658 -30.6658 -30.6562 -30.6562 -11.7014 -11.7014 -11.6674 -11.6674 -10.3271 -10.3271 -10.2701 -10.2701 -10.2516 -10.2516 -10.2253 -10.2253 -9.4030 -9.4030 -9.3918 -9.3918 -9.3823 -9.3823 -9.3723 -9.3723 -8.3797 -8.3797 -8.3726 -8.3726 -8.3674 -8.3674 -8.3646 -8.3646 -8.3613 -8.3613 -8.3567 -8.3567 3.6904 3.6904 4.1997 4.1997 7.8336 7.8336 7.9836 7.9836 8.5362 8.5362 8.6053 8.6053 8.7328 8.7328 8.7834 8.7834 9.0400 9.0400 9.1047 9.1047 9.2120 9.2120 9.3087 9.3087 9.5242 9.5242 9.7647 9.7647 10.2900 10.2900 10.5018 10.5018 10.9573 10.9573 11.8037 11.8037 12.5470 12.5470 13.3430 13.3430 13.4280 13.4280 14.1691 14.1691 14.9727 14.9727 15.2210 15.2210 15.5862 15.5862 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 0.9992 0.9992 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 4834 PWs) bands (ev): -30.6697 -30.6697 -30.6507 -30.6507 -11.7249 -11.7249 -11.6596 -11.6596 -10.3755 -10.3755 -10.2797 -10.2797 -10.2606 -10.2606 -10.1784 -10.1784 -9.4037 -9.4037 -9.3970 -9.3970 -9.3816 -9.3816 -9.3669 -9.3669 -8.3796 -8.3796 -8.3729 -8.3729 -8.3683 -8.3683 -8.3653 -8.3653 -8.3573 -8.3573 -8.3539 -8.3539 4.2752 4.2752 4.6043 4.6043 7.2195 7.2195 7.9244 7.9244 8.6087 8.6087 8.6908 8.6908 8.7977 8.7977 8.8895 8.8895 8.9861 8.9861 9.0456 9.0456 9.1334 9.1334 9.1828 9.1828 9.3174 9.3174 9.3959 9.3959 9.7803 9.7803 10.2832 10.2832 10.3423 10.3423 11.0516 11.0516 12.6956 12.6956 13.5672 13.5672 14.3096 14.3096 14.5078 14.5078 14.7625 14.7625 15.1946 15.1946 15.3298 15.3298 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 0.0000 0.0000 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 = 0.1667 0.4811 0.2068 ( 4845 PWs) bands (ev): -30.6650 -30.6650 -30.6554 -30.6554 -11.7064 -11.7064 -11.6736 -11.6736 -10.3315 -10.3315 -10.2808 -10.2808 -10.2596 -10.2596 -10.2308 -10.2308 -9.4033 -9.4033 -9.3946 -9.3946 -9.3802 -9.3802 -9.3705 -9.3705 -8.3792 -8.3792 -8.3736 -8.3736 -8.3669 -8.3669 -8.3635 -8.3635 -8.3589 -8.3589 -8.3555 -8.3555 4.3775 4.3775 4.5455 4.5455 7.2983 7.2983 7.6200 7.6200 8.6565 8.6565 8.7093 8.7093 8.7726 8.7726 8.8791 8.8791 8.9516 8.9516 9.0655 9.0655 9.1137 9.1137 9.1656 9.1656 9.2981 9.2981 9.3360 9.3360 9.8384 9.8384 10.0501 10.0501 11.1057 11.1057 11.5896 11.5896 12.4874 12.4874 12.8518 12.8518 14.1632 14.1632 14.7032 14.7032 14.9517 14.9517 15.1229 15.1229 15.3266 15.3266 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 0.0000 0.0000 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 ( 4854 PWs) bands (ev): -30.6695 -30.6695 -30.6504 -30.6504 -11.7263 -11.7263 -11.6618 -11.6618 -10.3766 -10.3766 -10.2800 -10.2800 -10.2647 -10.2647 -10.1833 -10.1833 -9.4057 -9.4057 -9.3872 -9.3872 -9.3817 -9.3817 -9.3740 -9.3740 -8.3777 -8.3777 -8.3731 -8.3731 -8.3684 -8.3684 -8.3634 -8.3634 -8.3567 -8.3567 -8.3563 -8.3563 4.6394 4.6394 4.6611 4.6611 7.4997 7.4997 7.5984 7.5984 7.9896 7.9896 8.7584 8.7584 8.7977 8.7977 8.8909 8.8909 8.9447 8.9447 9.0550 9.0550 9.0999 9.0999 9.2157 9.2157 9.2639 9.2639 9.3558 9.3558 9.3802 9.3802 10.2633 10.2633 10.7542 10.7542 10.7602 10.7602 13.3876 13.3876 14.0588 14.0588 14.0870 14.0870 14.1960 14.1960 14.2570 14.2570 14.6575 14.6575 15.9613 15.9623 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 0.0000 0.0000 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 0.2068 ( 4839 PWs) bands (ev): -30.6647 -30.6647 -30.6552 -30.6552 -11.7081 -11.7081 -11.6755 -11.6755 -10.3334 -10.3334 -10.2868 -10.2868 -10.2573 -10.2573 -10.2345 -10.2345 -9.4051 -9.4051 -9.3988 -9.3988 -9.3746 -9.3746 -9.3701 -9.3701 -8.3773 -8.3773 -8.3758 -8.3758 -8.3654 -8.3654 -8.3633 -8.3633 -8.3572 -8.3572 -8.3572 -8.3572 4.6569 4.6569 4.6776 4.6776 7.4447 7.4447 7.5258 7.5258 8.3499 8.3499 8.6909 8.6909 8.7285 8.7285 8.8459 8.8459 8.9249 8.9249 9.0329 9.0329 9.1171 9.1171 9.2155 9.2155 9.2505 9.2505 9.3050 9.3050 9.3610 9.3610 9.7299 9.7299 11.3380 11.3380 11.3562 11.3562 12.9067 12.9067 12.9204 12.9204 13.8063 13.8063 14.6291 14.6291 15.1321 15.1321 15.1878 15.1878 15.9145 15.9146 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 0.0000 0.0000 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 11.9001 ev ! total energy = -738.57616360 Ry Harris-Foulkes estimate = -738.57616360 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -215.79796078 Ry hartree contribution = 170.58809912 Ry xc contribution = -221.43433123 Ry ewald contribution = -471.93189754 Ry smearing contrib. (-TS) = -0.00007316 Ry convergence has been achieved in 8 iterations Writing output data file YCuSn.save init_run : 1.60s CPU 1.70s WALL ( 1 calls) electrons : 27.61s CPU 28.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.02s CPU 1.06s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 22.76s CPU 23.14s WALL ( 9 calls) sum_band : 3.90s CPU 3.97s WALL ( 9 calls) v_of_rho : 0.02s CPU 0.03s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.03s WALL ( 9 calls) newd : 0.99s CPU 1.00s WALL ( 9 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 266 calls) cegterg : 21.69s CPU 21.93s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.89s CPU 0.88s WALL ( 126 calls) addusdens : 0.62s CPU 0.63s WALL ( 9 calls) Called by *egterg: h_psi : 12.56s CPU 12.79s WALL ( 535 calls) s_psi : 1.26s CPU 1.28s WALL ( 535 calls) g_psi : 0.02s CPU 0.03s WALL ( 395 calls) cdiaghg : 6.05s CPU 6.14s WALL ( 507 calls) cegterg:over : 0.97s CPU 0.94s WALL ( 395 calls) cegterg:upda : 0.74s CPU 0.68s WALL ( 395 calls) cegterg:last : 0.28s CPU 0.26s WALL ( 126 calls) cdiaghg:chol : 0.34s CPU 0.37s WALL ( 507 calls) cdiaghg:inve : 0.27s CPU 0.25s WALL ( 507 calls) cdiaghg:para : 0.52s CPU 0.46s WALL ( 1014 calls) Called by h_psi: h_psi:vloc : 9.95s CPU 10.11s WALL ( 535 calls) h_psi:vnl : 2.58s CPU 2.64s WALL ( 535 calls) add_vuspsi : 1.44s CPU 1.46s WALL ( 535 calls) General routines calbec : 1.56s CPU 1.60s WALL ( 661 calls) fft : 0.06s CPU 0.06s WALL ( 273 calls) ffts : 0.01s CPU 0.01s WALL ( 72 calls) fftw : 11.04s CPU 11.28s WALL ( 138180 calls) interpolate : 0.04s CPU 0.03s WALL ( 72 calls) Parallel routines fft_scatter : 4.02s CPU 4.13s WALL ( 138525 calls) PWSCF : 32.96s CPU 34.74s WALL This run was terminated on: 17:52:35 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=