Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16: 5:17 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 In.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 60 51 14 2224 1721 250 Max 61 52 15 2229 1731 253 Sum 4381 3679 1039 160327 124233 18141 bravais-lattice index = 14 lattice parameter (alat) = 16.3858 a.u. unit-cell volume = 2599.9625 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 237.0000 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)= 16.385814 celldm(2)= 1.000000 celldm(3)= 0.682390 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 0.682390 ) 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 1.465439 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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) In 13.00 114.81800 In( 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 ) ( 0.3411948 ) 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 0.3663596), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7327193), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.3663596), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.7327193), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.3663596), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.7327193), 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: 160327 G-vectors FFT dimensions: ( 81, 81, 60) Smooth grid: 124233 G-vectors FFT dimensions: ( 75, 75, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.16 Mb ( 452, 168) NL pseudopotentials 1.49 Mb ( 226, 432) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2229) G-vector shells 0.01 Mb ( 1061) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.63 Mb ( 452, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.21 Mb ( 432, 2, 168) Arrays for rho mixing 0.80 Mb ( 6561, 8) Initial potential from superposition of free atoms starting charge 139.96031, renormalised to 140.00000 Starting wfc are 324 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 72.8 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 = 9.47E-04, avg # of iterations = 1.9 total cpu time spent up to now is 21.9 secs total energy = -1183.94461680 Ry Harris-Foulkes estimate = -1185.07688460 Ry estimated scf accuracy < 1.39040071 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-04, avg # of iterations = 6.6 total cpu time spent up to now is 38.7 secs total energy = -1182.57823380 Ry Harris-Foulkes estimate = -1188.55992440 Ry estimated scf accuracy < 28.05634418 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.93E-04, avg # of iterations = 6.6 total cpu time spent up to now is 54.7 secs total energy = -1184.78290887 Ry Harris-Foulkes estimate = -1185.03049280 Ry estimated scf accuracy < 0.65194423 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-04, avg # of iterations = 2.2 total cpu time spent up to now is 62.4 secs total energy = -1184.85906213 Ry Harris-Foulkes estimate = -1184.89856240 Ry estimated scf accuracy < 0.09106427 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-05, avg # of iterations = 3.4 total cpu time spent up to now is 72.1 secs total energy = -1184.88097419 Ry Harris-Foulkes estimate = -1184.89881894 Ry estimated scf accuracy < 0.05270830 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.76E-05, avg # of iterations = 3.0 total cpu time spent up to now is 80.5 secs total energy = -1184.88903823 Ry Harris-Foulkes estimate = -1184.89338627 Ry estimated scf accuracy < 0.01898712 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 2.8 total cpu time spent up to now is 88.0 secs total energy = -1184.89076380 Ry Harris-Foulkes estimate = -1184.89101959 Ry estimated scf accuracy < 0.00057670 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-07, avg # of iterations = 7.2 total cpu time spent up to now is 104.4 secs total energy = -1184.89128479 Ry Harris-Foulkes estimate = -1184.89140092 Ry estimated scf accuracy < 0.00047434 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 1.6 total cpu time spent up to now is 111.2 secs total energy = -1184.89128472 Ry Harris-Foulkes estimate = -1184.89133194 Ry estimated scf accuracy < 0.00010137 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-08, avg # of iterations = 4.0 total cpu time spent up to now is 121.2 secs total energy = -1184.89131695 Ry Harris-Foulkes estimate = -1184.89132821 Ry estimated scf accuracy < 0.00003775 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-08, avg # of iterations = 2.4 total cpu time spent up to now is 128.9 secs total energy = -1184.89131862 Ry Harris-Foulkes estimate = -1184.89132111 Ry estimated scf accuracy < 0.00001375 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-09, avg # of iterations = 3.0 total cpu time spent up to now is 136.7 secs total energy = -1184.89132038 Ry Harris-Foulkes estimate = -1184.89132042 Ry estimated scf accuracy < 0.00000021 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 6.3 total cpu time spent up to now is 152.3 secs total energy = -1184.89132076 Ry Harris-Foulkes estimate = -1184.89132088 Ry estimated scf accuracy < 0.00000041 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.1 total cpu time spent up to now is 159.8 secs total energy = -1184.89132078 Ry Harris-Foulkes estimate = -1184.89132079 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-11, avg # of iterations = 4.0 total cpu time spent up to now is 170.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15601 PWs) bands (ev): -4.4595 -4.4595 -4.4566 -4.4566 -4.4513 -4.4513 -4.4494 -4.4494 -4.4401 -4.4401 -4.4398 -4.4398 -4.4331 -4.4331 -4.4320 -4.4320 -4.4314 -4.4314 -4.4225 -4.4225 -4.4179 -4.4179 -4.4135 -4.4135 -3.6331 -3.6331 -3.6295 -3.6295 -3.6242 -3.6242 -3.6239 -3.6239 -3.6226 -3.6226 -3.6171 -3.6171 -3.6062 -3.6062 -3.5920 -3.5920 -3.5874 -3.5874 -3.5827 -3.5827 -3.5809 -3.5809 -3.5743 -3.5743 -3.5693 -3.5693 -3.5657 -3.5657 -3.5585 -3.5585 -3.5527 -3.5527 -3.5465 -3.5465 -3.5384 -3.5384 1.9519 1.9519 3.8530 3.8530 3.8555 3.8555 4.4081 4.4081 4.4168 4.4168 5.0238 5.0238 5.4233 5.4233 6.1142 6.1142 6.4775 6.4775 6.5366 6.5366 6.7623 6.7623 6.8067 6.8067 6.9211 6.9211 6.9634 6.9634 7.0927 7.0927 7.1069 7.1069 7.1140 7.1140 7.2108 7.2108 7.2641 7.2641 7.3438 7.3438 7.4099 7.4099 7.7267 7.7267 7.7648 7.7648 8.3759 8.3759 8.4180 8.4180 8.6399 8.6399 8.7153 8.7153 8.7854 8.7854 8.8361 8.8361 8.8432 8.8432 8.9127 8.9127 9.0751 9.0751 9.1836 9.1836 9.1934 9.1934 9.2085 9.2085 9.2497 9.2497 9.3704 9.3704 9.3835 9.3835 9.4861 9.4861 9.7769 9.7769 9.7910 9.7910 9.9232 9.9232 9.9288 9.9288 10.0884 10.0884 10.2199 10.2199 10.5501 10.5501 10.5985 10.5985 11.1913 11.1913 11.3502 11.3502 11.3837 11.3837 11.8562 11.8562 12.0691 12.0691 12.1259 12.1259 12.1330 12.1330 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 0.9772 0.9772 0.9385 0.9385 0.0009 0.0009 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3664 ( 15541 PWs) bands (ev): -4.4565 -4.4565 -4.4563 -4.4563 -4.4511 -4.4511 -4.4469 -4.4469 -4.4434 -4.4434 -4.4418 -4.4418 -4.4354 -4.4354 -4.4277 -4.4277 -4.4261 -4.4261 -4.4231 -4.4231 -4.4171 -4.4171 -4.4158 -4.4158 -3.6294 -3.6294 -3.6274 -3.6274 -3.6226 -3.6226 -3.6210 -3.6210 -3.6157 -3.6157 -3.6150 -3.6150 -3.6062 -3.6062 -3.5947 -3.5947 -3.5926 -3.5926 -3.5825 -3.5825 -3.5800 -3.5800 -3.5788 -3.5788 -3.5699 -3.5699 -3.5631 -3.5631 -3.5578 -3.5578 -3.5503 -3.5503 -3.5482 -3.5482 -3.5447 -3.5447 2.2657 2.2657 4.0470 4.0470 4.0487 4.0487 4.3200 4.3200 4.5458 4.5458 4.5539 4.5539 5.6611 5.6611 6.4807 6.4807 6.5427 6.5427 6.6018 6.6018 6.7020 6.7020 6.7274 6.7274 6.7732 6.7732 6.8156 6.8156 6.8983 6.8983 6.9618 6.9618 7.0770 7.0770 7.1142 7.1142 7.2543 7.2543 7.3281 7.3281 7.3908 7.3908 7.5637 7.5637 7.5827 7.5827 7.9252 7.9252 8.4489 8.4489 8.5492 8.5492 8.5585 8.5585 8.6217 8.6217 8.6976 8.6976 8.9502 8.9502 9.0114 9.0114 9.0228 9.0228 9.0286 9.0286 9.0583 9.0583 9.4471 9.4471 9.5168 9.5168 9.5364 9.5364 9.8118 9.8118 9.8119 9.8119 9.8364 9.8364 9.9475 9.9475 10.1059 10.1059 10.1206 10.1206 10.2799 10.2799 10.5226 10.5226 10.5742 10.5742 10.6684 10.6684 10.7389 10.7389 11.4744 11.4744 11.5447 11.5447 11.7558 11.7558 11.9063 11.9063 11.9111 11.9111 12.0988 12.1333 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 0.7675 0.7675 0.7656 0.7656 0.3503 0.3503 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7327 ( 15470 PWs) bands (ev): -4.4515 -4.4515 -4.4515 -4.4515 -4.4485 -4.4485 -4.4485 -4.4485 -4.4476 -4.4476 -4.4476 -4.4476 -4.4281 -4.4281 -4.4281 -4.4281 -4.4213 -4.4213 -4.4213 -4.4213 -4.4203 -4.4203 -4.4203 -4.4203 -3.6229 -3.6229 -3.6229 -3.6229 -3.6145 -3.6145 -3.6145 -3.6145 -3.6132 -3.6132 -3.6132 -3.6132 -3.5975 -3.5975 -3.5975 -3.5975 -3.5968 -3.5968 -3.5968 -3.5968 -3.5926 -3.5926 -3.5926 -3.5926 -3.5577 -3.5577 -3.5577 -3.5577 -3.5523 -3.5523 -3.5523 -3.5523 -3.5497 -3.5497 -3.5497 -3.5497 3.1423 3.1423 3.1423 3.1423 4.4754 4.4754 4.4754 4.4754 4.4779 4.4779 4.4779 4.4779 6.2914 6.2914 6.2914 6.2914 6.5489 6.5489 6.5489 6.5489 6.5549 6.5549 6.5549 6.5549 6.8853 6.8853 6.8853 6.8853 6.9367 6.9367 6.9367 6.9367 7.0677 7.0677 7.0677 7.0677 7.1852 7.1852 7.1852 7.1852 7.2171 7.2171 7.2171 7.2171 7.3916 7.3916 7.3916 7.3916 8.4857 8.4857 8.4857 8.4857 8.5401 8.5401 8.5401 8.5401 8.7898 8.7898 8.7898 8.7898 9.3397 9.3397 9.3397 9.3397 9.3440 9.3440 9.3440 9.3440 9.5515 9.5515 9.5515 9.5515 9.5625 9.5625 9.5625 9.5625 9.6370 9.6370 9.6370 9.6370 10.3704 10.3704 10.3704 10.3704 10.4251 10.4251 10.4251 10.4251 10.4667 10.4667 10.4667 10.4667 10.6892 10.6892 10.6892 10.6892 11.8984 11.8984 11.8984 11.8984 12.0089 12.0089 12.0089 12.0089 12.0568 12.0568 12.0568 12.0568 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 k = 0.0000 0.3849-0.0000 ( 15508 PWs) bands (ev): -4.4567 -4.4567 -4.4543 -4.4543 -4.4518 -4.4518 -4.4462 -4.4462 -4.4430 -4.4430 -4.4398 -4.4398 -4.4361 -4.4361 -4.4311 -4.4311 -4.4286 -4.4286 -4.4229 -4.4229 -4.4195 -4.4195 -4.4145 -4.4145 -3.6297 -3.6297 -3.6280 -3.6280 -3.6252 -3.6252 -3.6234 -3.6234 -3.6184 -3.6184 -3.6174 -3.6174 -3.6035 -3.6035 -3.5964 -3.5964 -3.5873 -3.5873 -3.5846 -3.5846 -3.5796 -3.5796 -3.5756 -3.5756 -3.5681 -3.5681 -3.5625 -3.5625 -3.5591 -3.5591 -3.5534 -3.5534 -3.5475 -3.5475 -3.5415 -3.5415 2.2924 2.2924 3.2031 3.2031 3.6966 3.6966 4.1800 4.1800 4.5758 4.5758 5.0145 5.0145 5.5182 5.5182 6.2977 6.2977 6.6442 6.6442 6.7201 6.7201 6.8180 6.8180 6.8828 6.8828 6.9199 6.9199 6.9720 6.9720 7.0796 7.0796 7.1206 7.1206 7.1946 7.1946 7.3258 7.3258 7.3391 7.3391 7.4233 7.4233 7.5828 7.5828 7.8689 7.8689 7.9147 7.9147 8.1256 8.1256 8.1877 8.1877 8.3055 8.3055 8.3662 8.3662 8.7242 8.7242 8.8003 8.8003 8.8868 8.8868 8.9802 8.9802 9.2157 9.2157 9.2508 9.2508 9.3040 9.3040 9.3502 9.3502 9.3939 9.3939 9.4149 9.4149 9.4951 9.4951 9.4986 9.4986 9.5103 9.5103 9.7388 9.7388 9.8409 9.8409 9.9888 9.9888 10.1127 10.1127 10.1201 10.1201 10.2012 10.2012 10.9947 10.9947 11.2773 11.2773 11.3450 11.3450 11.4554 11.4554 11.7636 11.7636 11.9233 11.9233 11.9677 11.9677 12.0520 12.0520 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 0.9986 0.9986 0.2801 0.2801 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3664 ( 15533 PWs) bands (ev): -4.4569 -4.4569 -4.4547 -4.4547 -4.4513 -4.4513 -4.4468 -4.4468 -4.4439 -4.4439 -4.4419 -4.4419 -4.4343 -4.4343 -4.4293 -4.4293 -4.4254 -4.4254 -4.4216 -4.4216 -4.4191 -4.4191 -4.4152 -4.4152 -3.6297 -3.6297 -3.6251 -3.6251 -3.6225 -3.6225 -3.6200 -3.6200 -3.6174 -3.6174 -3.6120 -3.6120 -3.6074 -3.6074 -3.6005 -3.6005 -3.5927 -3.5927 -3.5802 -3.5802 -3.5796 -3.5796 -3.5781 -3.5781 -3.5673 -3.5673 -3.5636 -3.5636 -3.5569 -3.5569 -3.5502 -3.5502 -3.5486 -3.5486 -3.5466 -3.5466 2.5952 2.5952 3.4630 3.4630 3.8948 3.8948 4.3628 4.3628 4.4546 4.4546 4.6481 4.6481 5.5161 5.5161 6.3620 6.3620 6.4516 6.4516 6.6300 6.6300 6.7544 6.7544 6.7866 6.7866 6.8362 6.8362 6.8666 6.8666 6.9760 6.9760 7.0128 7.0128 7.1020 7.1020 7.2223 7.2223 7.2809 7.2809 7.3536 7.3536 7.5570 7.5570 7.7118 7.7118 7.9608 7.9608 8.1017 8.1017 8.3053 8.3053 8.4304 8.4304 8.6513 8.6513 8.7032 8.7032 8.8254 8.8254 8.8553 8.8553 8.9345 8.9345 9.1250 9.1250 9.1669 9.1669 9.2892 9.2892 9.3472 9.3472 9.3828 9.3828 9.4073 9.4073 9.6908 9.6908 9.8183 9.8183 9.8228 9.8228 9.9271 9.9271 10.0212 10.0212 10.2156 10.2156 10.2892 10.2892 10.3327 10.3327 10.5856 10.5856 10.6916 10.6916 11.1639 11.1639 11.1946 11.1946 11.2154 11.2154 11.6371 11.6371 11.8048 11.8048 11.8795 11.8795 11.9620 11.9620 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 0.6713 0.6713 0.5953 0.5953 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-0.7327 ( 15506 PWs) bands (ev): -4.4536 -4.4536 -4.4531 -4.4531 -4.4508 -4.4508 -4.4500 -4.4500 -4.4456 -4.4456 -4.4453 -4.4453 -4.4275 -4.4275 -4.4274 -4.4274 -4.4222 -4.4222 -4.4216 -4.4216 -4.4195 -4.4195 -4.4189 -4.4189 -3.6223 -3.6223 -3.6213 -3.6213 -3.6185 -3.6185 -3.6176 -3.6176 -3.6135 -3.6135 -3.6132 -3.6132 -3.6036 -3.6036 -3.6025 -3.6025 -3.5943 -3.5943 -3.5939 -3.5939 -3.5886 -3.5886 -3.5886 -3.5886 -3.5566 -3.5566 -3.5561 -3.5561 -3.5535 -3.5535 -3.5526 -3.5526 -3.5486 -3.5486 -3.5482 -3.5482 3.4288 3.4288 3.4290 3.4290 4.1153 4.1153 4.1173 4.1173 4.3638 4.3638 4.3659 4.3659 5.7484 5.7484 5.7487 5.7487 6.5055 6.5055 6.5073 6.5073 6.7892 6.7892 6.8039 6.8039 6.8717 6.8717 6.8758 6.8758 6.9984 6.9984 7.0046 7.0046 7.0790 7.0790 7.0921 7.0921 7.1299 7.1299 7.1386 7.1386 7.6112 7.6112 7.6248 7.6248 8.0703 8.0703 8.0872 8.0872 8.3209 8.3209 8.3699 8.3699 8.5876 8.5876 8.6233 8.6233 8.9068 8.9068 8.9095 8.9095 9.0576 9.0576 9.0643 9.0643 9.3552 9.3552 9.3574 9.3574 9.4170 9.4170 9.4293 9.4293 9.6425 9.6425 9.6439 9.6439 9.7808 9.7808 9.7845 9.7845 10.1164 10.1164 10.1172 10.1172 10.4329 10.4329 10.4345 10.4345 10.8352 10.8352 10.8472 10.8472 10.8650 10.8650 10.8824 10.8824 11.4061 11.4061 11.4127 11.4127 11.6752 11.6752 11.6861 11.6861 11.7815 11.7815 11.8136 11.8136 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 0.9699 0.9699 0.9609 0.9609 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 15522 PWs) bands (ev): -4.4560 -4.4560 -4.4544 -4.4544 -4.4499 -4.4499 -4.4455 -4.4455 -4.4437 -4.4437 -4.4427 -4.4427 -4.4358 -4.4358 -4.4283 -4.4283 -4.4264 -4.4264 -4.4245 -4.4245 -4.4191 -4.4191 -4.4181 -4.4181 -3.6293 -3.6293 -3.6274 -3.6274 -3.6234 -3.6234 -3.6226 -3.6226 -3.6212 -3.6212 -3.6144 -3.6144 -3.6060 -3.6060 -3.5931 -3.5931 -3.5886 -3.5886 -3.5857 -3.5857 -3.5786 -3.5786 -3.5735 -3.5735 -3.5700 -3.5700 -3.5639 -3.5639 -3.5589 -3.5589 -3.5522 -3.5522 -3.5492 -3.5492 -3.5435 -3.5435 2.8511 2.8511 2.8549 2.8549 3.0992 3.0992 4.2288 4.2288 4.8579 4.8579 4.8696 4.8696 5.6009 5.6009 6.5842 6.5842 6.6282 6.6282 6.7883 6.7883 6.7962 6.7962 6.8479 6.8479 6.9364 6.9364 6.9592 6.9592 7.0998 7.0998 7.1158 7.1158 7.1328 7.1328 7.2638 7.2638 7.3096 7.3096 7.5052 7.5052 7.5986 7.5986 7.6558 7.6558 8.0794 8.0794 8.1593 8.1593 8.2366 8.2366 8.3602 8.3602 8.6718 8.6718 8.6858 8.6858 8.7239 8.7239 8.7941 8.7941 8.9346 8.9346 8.9602 8.9602 9.1747 9.1747 9.2879 9.2879 9.2993 9.2993 9.4239 9.4239 9.4335 9.4335 9.4951 9.4951 9.6428 9.6428 9.6533 9.6533 9.7958 9.7958 9.7998 9.7998 9.8023 9.8023 9.8207 9.8207 10.2351 10.2351 10.8251 10.8251 10.8636 10.8636 11.1578 11.1578 11.2102 11.2102 11.5815 11.5815 11.7053 11.7053 11.7478 11.7478 11.9195 11.9195 11.9202 11.9202 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 0.9145 0.9145 0.8884 0.8884 0.8693 0.8693 0.6324 0.6324 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3664 ( 15507 PWs) bands (ev): -4.4568 -4.4568 -4.4554 -4.4554 -4.4493 -4.4493 -4.4467 -4.4467 -4.4460 -4.4460 -4.4409 -4.4409 -4.4351 -4.4351 -4.4273 -4.4273 -4.4240 -4.4240 -4.4232 -4.4232 -4.4177 -4.4177 -4.4173 -4.4173 -3.6292 -3.6292 -3.6240 -3.6240 -3.6226 -3.6226 -3.6207 -3.6207 -3.6169 -3.6169 -3.6109 -3.6109 -3.6105 -3.6105 -3.5994 -3.5994 -3.5921 -3.5921 -3.5807 -3.5807 -3.5790 -3.5790 -3.5773 -3.5773 -3.5658 -3.5658 -3.5655 -3.5655 -3.5556 -3.5556 -3.5491 -3.5491 -3.5490 -3.5490 -3.5485 -3.5485 3.1308 3.1308 3.1346 3.1346 3.3640 3.3640 4.3035 4.3035 4.6703 4.6703 4.6761 4.6761 5.5339 5.5339 6.3108 6.3108 6.5125 6.5125 6.5701 6.5701 6.7346 6.7346 6.7407 6.7407 6.8152 6.8152 6.9331 6.9331 7.0190 7.0190 7.0247 7.0247 7.1178 7.1178 7.2645 7.2645 7.2863 7.2863 7.3106 7.3106 7.5272 7.5272 7.5625 7.5625 8.3161 8.3161 8.3681 8.3681 8.5384 8.5384 8.5451 8.5451 8.6654 8.6654 8.7059 8.7059 8.7216 8.7216 8.7559 8.7559 8.8073 8.8073 9.0300 9.0300 9.2901 9.2901 9.3168 9.3168 9.3834 9.3834 9.4725 9.4725 9.4930 9.4930 9.5561 9.5561 9.5567 9.5567 9.9252 9.9252 9.9318 9.9318 10.0476 10.0476 10.1916 10.1916 10.2004 10.2004 10.4923 10.4923 10.4999 10.4999 10.5127 10.5127 11.2639 11.2639 11.3490 11.3490 11.3735 11.3735 11.4143 11.4143 11.7581 11.7581 11.8057 11.8057 11.9313 11.9313 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 0.0008 0.0008 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-0.7327 ( 15516 PWs) bands (ev): -4.4539 -4.4539 -4.4539 -4.4539 -4.4512 -4.4512 -4.4512 -4.4512 -4.4446 -4.4446 -4.4446 -4.4446 -4.4283 -4.4283 -4.4283 -4.4283 -4.4204 -4.4204 -4.4204 -4.4204 -4.4195 -4.4195 -4.4195 -4.4195 -3.6202 -3.6202 -3.6202 -3.6202 -3.6193 -3.6193 -3.6193 -3.6193 -3.6158 -3.6158 -3.6158 -3.6158 -3.6040 -3.6040 -3.6040 -3.6040 -3.5931 -3.5931 -3.5931 -3.5931 -3.5872 -3.5872 -3.5872 -3.5872 -3.5566 -3.5566 -3.5566 -3.5566 -3.5525 -3.5525 -3.5525 -3.5525 -3.5480 -3.5480 -3.5480 -3.5480 3.8818 3.8818 3.8818 3.8818 3.8852 3.8852 3.8852 3.8852 3.9982 3.9982 3.9982 3.9982 5.6813 5.6813 5.6813 5.6813 6.6208 6.6208 6.6208 6.6208 6.6976 6.6976 6.6976 6.6976 6.8884 6.8884 6.8884 6.8884 7.0388 7.0388 7.0388 7.0388 7.0891 7.0891 7.0891 7.0891 7.3231 7.3231 7.3231 7.3231 7.3914 7.3914 7.3914 7.3914 8.5010 8.5010 8.5010 8.5010 8.6047 8.6047 8.6047 8.6047 8.6266 8.6266 8.6266 8.6266 8.6847 8.6847 8.6847 8.6847 9.1246 9.1246 9.1246 9.1246 9.1563 9.1563 9.1563 9.1563 9.5201 9.5201 9.5201 9.5201 9.7817 9.7817 9.7817 9.7817 9.7909 9.7909 9.7909 9.7909 9.8514 9.8514 9.8514 9.8514 10.6495 10.6495 10.6495 10.6495 10.6572 10.6572 10.6572 10.6572 10.9795 10.9795 10.9795 10.9795 11.5478 11.5478 11.5478 11.5478 11.5658 11.5658 11.5658 11.5658 11.5852 11.5852 11.5852 11.5852 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 0.9679 0.9679 0.9679 0.9679 0.9389 0.9389 0.9389 0.9389 0.1525 0.1525 0.1525 0.1525 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.8280 ev ! total energy = -1184.89132079 Ry Harris-Foulkes estimate = -1184.89132079 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -382.94435657 Ry hartree contribution = 319.81323934 Ry xc contribution = -431.21612815 Ry ewald contribution = -690.54231800 Ry smearing contrib. (-TS) = -0.00175740 Ry convergence has been achieved in 15 iterations Writing output data file Zr5In3Cu.save init_run : 5.36s CPU 5.51s WALL ( 1 calls) electrons : 160.91s CPU 162.22s WALL ( 1 calls) Called by init_run: wfcinit : 4.50s CPU 4.59s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 141.16s CPU 142.26s WALL ( 16 calls) sum_band : 17.58s CPU 17.75s WALL ( 16 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 16 calls) v_h : 0.02s CPU 0.01s WALL ( 16 calls) v_xc : 0.09s CPU 0.09s WALL ( 16 calls) newd : 2.00s CPU 2.02s WALL ( 16 calls) mix_rho : 0.10s CPU 0.10s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.25s WALL ( 297 calls) cegterg : 137.64s CPU 138.67s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.51s CPU 1.52s WALL ( 144 calls) addusdens : 1.02s CPU 1.02s WALL ( 16 calls) Called by *egterg: h_psi : 82.04s CPU 83.00s WALL ( 685 calls) s_psi : 8.26s CPU 8.28s WALL ( 685 calls) g_psi : 0.14s CPU 0.12s WALL ( 532 calls) cdiaghg : 34.99s CPU 35.06s WALL ( 667 calls) cegterg:over : 6.33s CPU 6.33s WALL ( 532 calls) cegterg:upda : 4.57s CPU 4.61s WALL ( 532 calls) cegterg:last : 1.94s CPU 1.93s WALL ( 150 calls) cdiaghg:chol : 1.84s CPU 1.83s WALL ( 667 calls) cdiaghg:inve : 1.50s CPU 1.51s WALL ( 667 calls) cdiaghg:para : 2.90s CPU 2.89s WALL ( 1334 calls) Called by h_psi: h_psi:vloc : 66.44s CPU 67.42s WALL ( 685 calls) h_psi:vnl : 15.40s CPU 15.40s WALL ( 685 calls) add_vuspsi : 7.96s CPU 7.97s WALL ( 685 calls) General routines calbec : 10.01s CPU 10.01s WALL ( 829 calls) fft : 0.29s CPU 0.28s WALL ( 490 calls) ffts : 0.06s CPU 0.06s WALL ( 128 calls) fftw : 75.50s CPU 76.65s WALL ( 323664 calls) interpolate : 0.14s CPU 0.13s WALL ( 128 calls) Parallel routines fft_scatter : 41.41s CPU 42.69s WALL ( 324282 calls) PWSCF : 2m52.37s CPU 2m57.85s WALL This run was terminated on: 16: 8:15 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=