Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:13:59 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 Ga.rel-pbe-dnl-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 52 44 11 1858 1404 199 Max 53 45 12 1865 1430 204 Sum 3805 3169 859 134057 102001 14587 bravais-lattice index = 14 lattice parameter (alat) = 15.1556 a.u. unit-cell volume = 2134.3776 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 118.00 number of Kohn-Sham states= 142 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 15.155602 celldm(2)= 1.000000 celldm(3)= 0.707980 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 0.707980 ) 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 1.412469 ) 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 Ga read from file: /users/gautes/Pseudo/Ga.rel-pbe-dnl-rrkjus_psl.1.0.0.UPF MD5 check sum: a45069c11dc40ba088a6a50723da268c 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 1205 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) Ga 13.00 69.72300 Ga( 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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 ) ( 0.3539900 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2824938), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5649877), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2824938), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5649877), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2824938), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5649877), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2824938), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5649877), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 134057 G-vectors FFT dimensions: ( 75, 75, 54) Smooth grid: 102001 G-vectors FFT dimensions: ( 72, 72, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 370, 142) NL pseudopotentials 1.03 Mb ( 185, 364) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.01 Mb ( 1865) G-vector shells 0.01 Mb ( 892) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 370, 568) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 1.58 Mb ( 364, 2, 142) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 117.96209, renormalised to 118.00000 Starting wfc are 288 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 53.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs total energy = -1124.38564363 Ry Harris-Foulkes estimate = -1124.81947479 Ry estimated scf accuracy < 0.61261946 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 6.0 total cpu time spent up to now is 36.9 secs total energy = -1123.53445299 Ry Harris-Foulkes estimate = -1125.78935633 Ry estimated scf accuracy < 11.34599822 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-04, avg # of iterations = 5.9 total cpu time spent up to now is 51.3 secs total energy = -1124.63232554 Ry Harris-Foulkes estimate = -1124.72357871 Ry estimated scf accuracy < 0.38067701 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 58.1 secs total energy = -1124.66657929 Ry Harris-Foulkes estimate = -1124.67262239 Ry estimated scf accuracy < 0.02380203 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-05, avg # of iterations = 6.1 total cpu time spent up to now is 71.1 secs total energy = -1124.67471376 Ry Harris-Foulkes estimate = -1124.67644852 Ry estimated scf accuracy < 0.01592892 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 1.4 total cpu time spent up to now is 77.4 secs total energy = -1124.67509387 Ry Harris-Foulkes estimate = -1124.67547943 Ry estimated scf accuracy < 0.00169608 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-06, avg # of iterations = 4.7 total cpu time spent up to now is 87.2 secs total energy = -1124.67541615 Ry Harris-Foulkes estimate = -1124.67541941 Ry estimated scf accuracy < 0.00002523 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 6.0 total cpu time spent up to now is 101.1 secs total energy = -1124.67543077 Ry Harris-Foulkes estimate = -1124.67544607 Ry estimated scf accuracy < 0.00007287 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-08, avg # of iterations = 3.9 total cpu time spent up to now is 110.3 secs total energy = -1124.67543878 Ry Harris-Foulkes estimate = -1124.67544293 Ry estimated scf accuracy < 0.00001921 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-08, avg # of iterations = 2.0 total cpu time spent up to now is 117.1 secs total energy = -1124.67543953 Ry Harris-Foulkes estimate = -1124.67544014 Ry estimated scf accuracy < 0.00000326 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 3.7 total cpu time spent up to now is 126.2 secs total energy = -1124.67544018 Ry Harris-Foulkes estimate = -1124.67544025 Ry estimated scf accuracy < 0.00000021 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 3.6 total cpu time spent up to now is 134.9 secs total energy = -1124.67544020 Ry Harris-Foulkes estimate = -1124.67544021 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-11, avg # of iterations = 4.2 total cpu time spent up to now is 144.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12661 PWs) bands (ev): -4.8175 -4.8175 -4.8125 -4.8125 -4.8083 -4.8083 -4.8058 -4.8058 -4.7961 -4.7961 -4.7944 -4.7944 -4.7913 -4.7913 -4.7907 -4.7907 -4.7900 -4.7900 -4.7855 -4.7855 -4.7844 -4.7844 -4.7823 -4.7823 -4.3661 -4.3661 -4.3649 -4.3649 -4.3572 -4.3572 -4.3561 -4.3561 -4.3532 -4.3532 -4.3480 -4.3480 -4.3478 -4.3478 -4.3450 -4.3450 -4.3345 -4.3345 -4.3339 -4.3339 -4.3318 -4.3318 -4.3302 -4.3302 -4.3300 -4.3300 -4.3275 -4.3275 -4.3233 -4.3233 -4.3151 -4.3151 -4.3115 -4.3115 -4.3055 -4.3055 1.0048 1.0048 2.9373 2.9373 2.9481 2.9481 3.6667 3.6667 3.6709 3.6709 4.0094 4.0094 5.5542 5.5542 6.3039 6.3039 6.4883 6.4883 6.4887 6.4887 6.6686 6.6686 6.9871 6.9871 6.9911 6.9911 7.6417 7.6417 7.6691 7.6691 7.8490 7.8490 8.0978 8.0978 8.1210 8.1210 8.2445 8.2445 8.4680 8.4680 8.4865 8.4865 8.5313 8.5313 8.5656 8.5656 8.5716 8.5716 8.7274 8.7274 8.8736 8.8736 9.0184 9.0184 9.0811 9.0811 9.1064 9.1064 9.3577 9.3577 9.3725 9.3725 9.6989 9.6989 10.0939 10.0939 10.1435 10.1435 10.1703 10.1703 10.2717 10.2717 10.3236 10.3236 10.8357 10.8357 10.9618 10.9618 11.3304 11.3304 11.3738 11.3738 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 0.1142 0.1142 0.0417 0.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2825 ( 12732 PWs) bands (ev): -4.8167 -4.8167 -4.8110 -4.8110 -4.8075 -4.8075 -4.8062 -4.8062 -4.7980 -4.7980 -4.7950 -4.7950 -4.7924 -4.7924 -4.7902 -4.7902 -4.7892 -4.7892 -4.7855 -4.7855 -4.7851 -4.7851 -4.7848 -4.7848 -4.3646 -4.3646 -4.3642 -4.3642 -4.3600 -4.3600 -4.3553 -4.3553 -4.3511 -4.3511 -4.3492 -4.3492 -4.3471 -4.3471 -4.3438 -4.3438 -4.3391 -4.3391 -4.3384 -4.3384 -4.3333 -4.3333 -4.3327 -4.3327 -4.3289 -4.3289 -4.3241 -4.3241 -4.3203 -4.3203 -4.3136 -4.3136 -4.3116 -4.3116 -4.3068 -4.3068 1.2087 1.2087 3.0422 3.0422 3.0529 3.0529 3.5241 3.5241 3.6886 3.6886 3.6926 3.6926 5.8323 5.8323 6.2503 6.2503 6.2676 6.2676 6.7625 6.7625 6.8781 6.8781 6.9347 6.9347 6.9452 6.9452 7.8204 7.8204 7.8577 7.8577 7.8980 7.8980 7.9020 7.9020 8.1667 8.1667 8.1913 8.1913 8.3805 8.3805 8.3833 8.3833 8.3848 8.3848 8.5310 8.5310 8.5499 8.5499 8.8227 8.8227 8.9318 8.9318 8.9482 8.9482 8.9851 8.9851 9.2794 9.2794 9.2883 9.2883 9.3215 9.3215 9.9967 9.9967 10.0369 10.0369 10.2009 10.2009 10.3243 10.3243 10.3408 10.3408 10.3795 10.3795 10.3829 10.3829 11.4268 11.4268 11.4496 11.4496 11.7847 11.7847 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 0.9760 0.9760 0.9550 0.9550 0.6481 0.6481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5650 ( 12756 PWs) bands (ev): -4.8146 -4.8146 -4.8111 -4.8111 -4.8068 -4.8068 -4.8018 -4.8018 -4.8009 -4.8009 -4.7965 -4.7965 -4.7934 -4.7934 -4.7906 -4.7906 -4.7887 -4.7887 -4.7876 -4.7876 -4.7868 -4.7868 -4.7862 -4.7862 -4.3621 -4.3621 -4.3620 -4.3620 -4.3577 -4.3577 -4.3560 -4.3560 -4.3501 -4.3501 -4.3494 -4.3494 -4.3483 -4.3483 -4.3470 -4.3470 -4.3459 -4.3459 -4.3429 -4.3429 -4.3356 -4.3356 -4.3354 -4.3354 -4.3220 -4.3220 -4.3199 -4.3199 -4.3163 -4.3163 -4.3129 -4.3129 -4.3123 -4.3123 -4.3098 -4.3098 1.7843 1.7843 2.6238 2.6238 3.3166 3.3166 3.3260 3.3260 3.6036 3.6036 3.6093 3.6093 6.1666 6.1666 6.1944 6.1944 6.5404 6.5404 6.5788 6.5788 6.5910 6.5910 7.2463 7.2463 7.3846 7.3846 7.4791 7.4791 7.6895 7.6895 7.8700 7.8700 8.1939 8.1939 8.2004 8.2004 8.2304 8.2304 8.2335 8.2335 8.3827 8.3827 8.3992 8.3992 8.6327 8.6327 8.6536 8.6536 8.7530 8.7530 8.7734 8.7734 8.8873 8.8873 8.9653 8.9653 9.0618 9.0618 9.0800 9.0800 9.9777 9.9777 10.0865 10.0865 10.3667 10.3667 10.3957 10.3957 10.4316 10.4316 10.4617 10.4617 10.4889 10.4889 10.5075 10.5075 11.7119 11.7120 11.7304 11.7304 11.9820 11.9820 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 12726 PWs) bands (ev): -4.8148 -4.8148 -4.8102 -4.8102 -4.8080 -4.8080 -4.8041 -4.8041 -4.8008 -4.8008 -4.7950 -4.7950 -4.7924 -4.7924 -4.7918 -4.7918 -4.7912 -4.7912 -4.7863 -4.7863 -4.7840 -4.7840 -4.7810 -4.7810 -4.3639 -4.3639 -4.3627 -4.3627 -4.3576 -4.3576 -4.3545 -4.3545 -4.3514 -4.3514 -4.3513 -4.3513 -4.3463 -4.3463 -4.3421 -4.3421 -4.3366 -4.3366 -4.3353 -4.3353 -4.3340 -4.3340 -4.3332 -4.3332 -4.3301 -4.3301 -4.3276 -4.3276 -4.3265 -4.3265 -4.3134 -4.3134 -4.3103 -4.3103 -4.3069 -4.3069 1.2198 1.2198 2.5914 2.5914 2.8095 2.8095 3.4880 3.4880 3.6990 3.6990 4.1536 4.1536 5.6992 5.6992 6.2670 6.2670 6.3887 6.3887 6.6022 6.6022 7.0025 7.0025 7.1934 7.1934 7.2635 7.2635 7.3525 7.3525 7.7353 7.7353 7.7744 7.7744 7.9616 7.9616 8.1440 8.1440 8.2008 8.2008 8.3339 8.3339 8.3601 8.3601 8.5515 8.5515 8.5767 8.5767 8.7744 8.7744 8.8949 8.8949 8.9788 8.9788 9.0421 9.0421 9.0955 9.0955 9.1120 9.1120 9.1387 9.1387 9.3460 9.3460 9.6418 9.6418 10.0196 10.0196 10.1412 10.1412 10.1888 10.1888 10.2548 10.2548 10.3938 10.3938 11.1344 11.1344 11.2185 11.2185 11.2852 11.2852 11.3366 11.3366 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 0.2332 0.2332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2825 ( 12723 PWs) bands (ev): -4.8141 -4.8141 -4.8095 -4.8095 -4.8079 -4.8079 -4.8034 -4.8034 -4.8014 -4.8014 -4.7965 -4.7965 -4.7939 -4.7939 -4.7912 -4.7912 -4.7896 -4.7896 -4.7869 -4.7869 -4.7844 -4.7844 -4.7828 -4.7828 -4.3628 -4.3628 -4.3619 -4.3619 -4.3593 -4.3593 -4.3541 -4.3541 -4.3523 -4.3523 -4.3503 -4.3503 -4.3464 -4.3464 -4.3426 -4.3426 -4.3402 -4.3402 -4.3392 -4.3392 -4.3354 -4.3354 -4.3338 -4.3338 -4.3282 -4.3282 -4.3249 -4.3249 -4.3213 -4.3213 -4.3124 -4.3124 -4.3110 -4.3110 -4.3078 -4.3078 1.4181 1.4181 2.7281 2.7281 2.9022 2.9022 3.5271 3.5271 3.6037 3.6037 3.8019 3.8019 5.8318 5.8318 6.1668 6.1668 6.2602 6.2602 6.5899 6.5899 7.1171 7.1171 7.1676 7.1676 7.4039 7.4039 7.5308 7.5308 7.6803 7.6803 7.8444 7.8444 8.0131 8.0131 8.1713 8.1713 8.3181 8.3181 8.3602 8.3602 8.3902 8.3902 8.4089 8.4089 8.5843 8.5843 8.6853 8.6853 8.7751 8.7751 8.9365 8.9365 9.0713 9.0713 9.1789 9.1789 9.2942 9.2942 9.3231 9.3231 9.3609 9.3609 9.8258 9.8258 9.9804 9.9804 10.0893 10.0893 10.2447 10.2447 10.3682 10.3682 10.4322 10.4322 10.8227 10.8227 11.2003 11.2003 11.3107 11.3107 11.7659 11.7661 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 0.9320 0.9320 0.6213 0.6213 0.0924 0.0924 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5650 ( 12735 PWs) bands (ev): -4.8123 -4.8123 -4.8102 -4.8102 -4.8064 -4.8064 -4.8034 -4.8034 -4.8001 -4.8001 -4.7984 -4.7984 -4.7945 -4.7945 -4.7911 -4.7911 -4.7890 -4.7890 -4.7878 -4.7878 -4.7864 -4.7864 -4.7853 -4.7853 -4.3610 -4.3610 -4.3598 -4.3598 -4.3577 -4.3577 -4.3552 -4.3552 -4.3516 -4.3516 -4.3507 -4.3507 -4.3496 -4.3496 -4.3473 -4.3473 -4.3443 -4.3443 -4.3421 -4.3421 -4.3372 -4.3372 -4.3358 -4.3358 -4.3207 -4.3207 -4.3197 -4.3197 -4.3162 -4.3162 -4.3134 -4.3134 -4.3121 -4.3121 -4.3104 -4.3104 1.9751 1.9751 2.7549 2.7549 3.0885 3.0885 3.2397 3.2397 3.4826 3.4826 3.5181 3.5181 5.9544 5.9544 6.0864 6.0864 6.2679 6.2679 6.4249 6.4249 7.1826 7.1826 7.2924 7.2924 7.3107 7.3107 7.6870 7.6870 7.9026 7.9026 7.9744 7.9744 8.1201 8.1201 8.1354 8.1354 8.2289 8.2289 8.4077 8.4077 8.4140 8.4140 8.5286 8.5286 8.5482 8.5482 8.5704 8.5704 8.9004 8.9004 8.9775 8.9775 9.0088 9.0088 9.0792 9.0792 9.2366 9.2366 9.2851 9.2851 10.0157 10.0157 10.1056 10.1056 10.2388 10.2388 10.3012 10.3012 10.3987 10.3987 10.4996 10.4996 10.6415 10.6415 10.6866 10.6866 11.2524 11.2524 11.3539 11.3539 11.6120 11.6121 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 0.9989 0.9989 0.9639 0.9639 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12756 PWs) bands (ev): -4.8104 -4.8104 -4.8102 -4.8102 -4.8068 -4.8068 -4.8048 -4.8048 -4.7974 -4.7974 -4.7972 -4.7972 -4.7963 -4.7963 -4.7934 -4.7934 -4.7925 -4.7925 -4.7875 -4.7875 -4.7835 -4.7835 -4.7800 -4.7800 -4.3610 -4.3610 -4.3591 -4.3591 -4.3581 -4.3581 -4.3576 -4.3576 -4.3507 -4.3507 -4.3467 -4.3467 -4.3439 -4.3439 -4.3428 -4.3428 -4.3392 -4.3392 -4.3372 -4.3372 -4.3343 -4.3343 -4.3342 -4.3342 -4.3320 -4.3320 -4.3295 -4.3295 -4.3284 -4.3284 -4.3110 -4.3110 -4.3104 -4.3104 -4.3083 -4.3083 1.6883 1.6883 1.9831 1.9831 2.7081 2.7081 3.3539 3.3539 3.6829 3.6829 4.3330 4.3330 5.6777 5.6777 6.5579 6.5579 6.5992 6.5992 6.6756 6.6756 6.8870 6.8870 7.0714 7.0714 7.1474 7.1474 7.5981 7.5981 7.8401 7.8401 7.8488 7.8488 8.0729 8.0729 8.0831 8.0831 8.1700 8.1700 8.1896 8.1896 8.5174 8.5174 8.5181 8.5181 8.5571 8.5571 8.6775 8.6775 8.8288 8.8288 8.8738 8.8738 8.9140 8.9140 8.9889 8.9889 9.1167 9.1167 9.2300 9.2300 9.3549 9.3549 10.0663 10.0663 10.0849 10.0849 10.1212 10.1212 10.1425 10.1425 10.1839 10.1839 10.5002 10.5002 10.9147 10.9147 11.2955 11.2955 11.5537 11.5537 11.6759 11.6759 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 0.9993 0.9993 0.1363 0.1363 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2825 ( 12742 PWs) bands (ev): -4.8099 -4.8099 -4.8094 -4.8094 -4.8065 -4.8065 -4.8053 -4.8053 -4.7992 -4.7992 -4.7984 -4.7984 -4.7956 -4.7956 -4.7922 -4.7922 -4.7914 -4.7914 -4.7882 -4.7882 -4.7840 -4.7840 -4.7817 -4.7817 -4.3616 -4.3616 -4.3585 -4.3585 -4.3572 -4.3572 -4.3559 -4.3559 -4.3537 -4.3537 -4.3478 -4.3478 -4.3468 -4.3468 -4.3429 -4.3429 -4.3409 -4.3409 -4.3390 -4.3390 -4.3377 -4.3377 -4.3359 -4.3359 -4.3268 -4.3268 -4.3249 -4.3249 -4.3235 -4.3235 -4.3121 -4.3121 -4.3101 -4.3101 -4.3090 -4.3090 1.8753 1.8753 2.1499 2.1499 2.8022 2.8022 3.4045 3.4045 3.6032 3.6032 3.9610 3.9610 5.6815 5.6815 6.1994 6.1994 6.5293 6.5293 6.6334 6.6334 6.8824 6.8824 7.1571 7.1571 7.4034 7.4034 7.7176 7.7176 7.7729 7.7729 8.0827 8.0827 8.1021 8.1021 8.1691 8.1691 8.1791 8.1791 8.2437 8.2437 8.4131 8.4131 8.4743 8.4743 8.6940 8.6940 8.7634 8.7634 8.7791 8.7791 8.8739 8.8739 9.0983 9.0983 9.2990 9.2990 9.3434 9.3434 9.3887 9.3887 9.4263 9.4263 9.9652 9.9652 10.0163 10.0163 10.0436 10.0436 10.1318 10.1318 10.3543 10.3543 10.5144 10.5144 10.7288 10.7288 11.2781 11.2781 11.4693 11.4693 11.4759 11.4760 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 0.9057 0.9057 0.2688 0.2688 0.0130 0.0130 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5650 ( 12756 PWs) bands (ev): -4.8090 -4.8090 -4.8079 -4.8079 -4.8067 -4.8067 -4.8058 -4.8058 -4.8011 -4.8011 -4.8008 -4.8008 -4.7930 -4.7930 -4.7910 -4.7910 -4.7900 -4.7900 -4.7890 -4.7890 -4.7856 -4.7856 -4.7853 -4.7853 -4.3609 -4.3609 -4.3586 -4.3586 -4.3560 -4.3560 -4.3537 -4.3537 -4.3525 -4.3525 -4.3521 -4.3521 -4.3503 -4.3503 -4.3468 -4.3468 -4.3444 -4.3444 -4.3426 -4.3426 -4.3385 -4.3385 -4.3361 -4.3361 -4.3199 -4.3199 -4.3177 -4.3177 -4.3172 -4.3172 -4.3153 -4.3153 -4.3115 -4.3115 -4.3110 -4.3110 2.4036 2.4036 2.5892 2.5892 2.9689 2.9689 3.1723 3.1723 3.3257 3.3257 3.3916 3.3916 5.7789 5.7789 6.0123 6.0123 6.3618 6.3618 6.3941 6.3941 6.8997 6.8997 7.1907 7.1907 7.7746 7.7746 7.7936 7.7936 7.9348 7.9348 8.0314 8.0314 8.1066 8.1066 8.2027 8.2027 8.2943 8.2943 8.3280 8.3280 8.4492 8.4492 8.6371 8.6371 8.6454 8.6454 8.9200 8.9200 8.9585 8.9585 9.0165 9.0165 9.0410 9.0410 9.3713 9.3713 9.5626 9.5626 9.6655 9.6655 9.8805 9.8805 9.9176 9.9176 10.1726 10.1726 10.2209 10.2209 10.5344 10.5344 10.6421 10.6421 10.6936 10.6936 10.7072 10.7072 10.8199 10.8199 11.1128 11.1128 11.3428 11.3433 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 0.0453 0.0453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 12751 PWs) bands (ev): -4.8129 -4.8129 -4.8091 -4.8091 -4.8055 -4.8055 -4.8023 -4.8023 -4.8001 -4.8001 -4.7986 -4.7986 -4.7945 -4.7945 -4.7933 -4.7933 -4.7918 -4.7918 -4.7878 -4.7878 -4.7841 -4.7841 -4.7799 -4.7799 -4.3634 -4.3634 -4.3604 -4.3604 -4.3564 -4.3564 -4.3537 -4.3537 -4.3501 -4.3501 -4.3482 -4.3482 -4.3456 -4.3456 -4.3422 -4.3422 -4.3399 -4.3399 -4.3373 -4.3373 -4.3342 -4.3342 -4.3337 -4.3337 -4.3306 -4.3306 -4.3298 -4.3298 -4.3287 -4.3287 -4.3124 -4.3124 -4.3090 -4.3090 -4.3087 -4.3087 1.6088 1.6088 2.2127 2.2127 2.5431 2.5431 3.2117 3.2117 3.9362 3.9362 4.2079 4.2079 6.0196 6.0196 6.0918 6.0918 6.5498 6.5498 6.8926 6.8926 6.9042 6.9042 7.1084 7.1084 7.2758 7.2758 7.4878 7.4878 7.5525 7.5525 7.8008 7.8008 7.9816 7.9816 8.1337 8.1337 8.1510 8.1510 8.3604 8.3604 8.5674 8.5674 8.6036 8.6036 8.6088 8.6088 8.6613 8.6613 8.7538 8.7538 8.9084 8.9084 8.9334 8.9334 9.0814 9.0814 9.1358 9.1358 9.2186 9.2186 9.2739 9.2739 9.9879 9.9879 10.0436 10.0436 10.1163 10.1163 10.1471 10.1471 10.3252 10.3252 10.6195 10.6195 10.8852 10.8852 11.0163 11.0163 11.2806 11.2806 11.5574 11.5574 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 0.9997 0.9997 0.9839 0.9839 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2825 ( 12759 PWs) bands (ev): -4.8120 -4.8120 -4.8086 -4.8086 -4.8060 -4.8060 -4.8032 -4.8032 -4.8003 -4.8003 -4.7991 -4.7991 -4.7951 -4.7951 -4.7924 -4.7924 -4.7908 -4.7908 -4.7882 -4.7882 -4.7851 -4.7851 -4.7812 -4.7812 -4.3628 -4.3628 -4.3595 -4.3595 -4.3568 -4.3568 -4.3551 -4.3551 -4.3506 -4.3506 -4.3491 -4.3491 -4.3456 -4.3456 -4.3450 -4.3450 -4.3422 -4.3422 -4.3387 -4.3387 -4.3370 -4.3370 -4.3358 -4.3358 -4.3268 -4.3268 -4.3252 -4.3252 -4.3231 -4.3231 -4.3121 -4.3121 -4.3108 -4.3108 -4.3086 -4.3086 1.7960 1.7960 2.3749 2.3749 2.6616 2.6616 3.2390 3.2390 3.8262 3.8262 3.8862 3.8862 5.8706 5.8706 6.1399 6.1399 6.4503 6.4503 6.4894 6.4894 6.9438 6.9438 7.1746 7.1746 7.4701 7.4701 7.6274 7.6274 7.7450 7.7450 8.0089 8.0089 8.0801 8.0801 8.1798 8.1798 8.2293 8.2293 8.2829 8.2829 8.3987 8.3987 8.5669 8.5669 8.6273 8.6273 8.7484 8.7484 8.9053 8.9053 8.9601 8.9601 9.1601 9.1601 9.1755 9.1755 9.3548 9.3548 9.3659 9.3659 9.4034 9.4034 9.9206 9.9206 9.9982 9.9982 10.0177 10.0177 10.1349 10.1349 10.3372 10.3372 10.4764 10.4764 10.7637 10.7637 11.2671 11.2671 11.3651 11.3651 11.6131 11.6134 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 0.1380 0.1380 0.0658 0.0658 0.0045 0.0045 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5650 ( 12755 PWs) bands (ev): -4.8099 -4.8099 -4.8080 -4.8080 -4.8066 -4.8066 -4.8049 -4.8049 -4.8013 -4.8013 -4.8002 -4.8002 -4.7934 -4.7934 -4.7916 -4.7916 -4.7898 -4.7898 -4.7886 -4.7886 -4.7870 -4.7870 -4.7841 -4.7841 -4.3610 -4.3610 -4.3577 -4.3577 -4.3570 -4.3570 -4.3542 -4.3542 -4.3534 -4.3534 -4.3515 -4.3515 -4.3498 -4.3498 -4.3464 -4.3464 -4.3444 -4.3444 -4.3411 -4.3411 -4.3392 -4.3392 -4.3366 -4.3366 -4.3196 -4.3196 -4.3185 -4.3185 -4.3167 -4.3167 -4.3145 -4.3145 -4.3125 -4.3125 -4.3107 -4.3107 2.3179 2.3179 2.8198 2.8198 2.9099 2.9099 3.0885 3.0885 3.2930 3.2930 3.4023 3.4023 5.8316 5.8316 6.1539 6.1539 6.2831 6.2831 6.4298 6.4298 6.6900 6.6900 7.0957 7.0957 7.7879 7.7879 7.8912 7.8912 7.8999 7.8999 8.1463 8.1463 8.1698 8.1698 8.2357 8.2357 8.2810 8.2810 8.3707 8.3707 8.4478 8.4478 8.5334 8.5334 8.7591 8.7591 8.8212 8.8212 8.9641 8.9641 9.0203 9.0203 9.1192 9.1192 9.3462 9.3462 9.4635 9.4635 9.5734 9.5734 9.9419 9.9419 10.0730 10.0730 10.0998 10.0998 10.2037 10.2037 10.2554 10.2554 10.4298 10.4298 10.6835 10.6835 10.7830 10.7830 11.0263 11.0263 11.1936 11.1936 11.3220 11.3220 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 0.2311 0.2311 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3298 ev ! total energy = -1124.67544021 Ry Harris-Foulkes estimate = -1124.67544021 Ry estimated scf accuracy < 6.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -691.80501407 Ry hartree contribution = 463.26400983 Ry xc contribution = -326.28734804 Ry ewald contribution = -569.84595043 Ry smearing contrib. (-TS) = -0.00113750 Ry convergence has been achieved in 13 iterations Writing output data file Zr5Ga3.save init_run : 5.14s CPU 5.26s WALL ( 1 calls) electrons : 137.14s CPU 138.50s WALL ( 1 calls) Called by init_run: wfcinit : 4.73s CPU 4.81s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 121.43s CPU 122.61s WALL ( 14 calls) sum_band : 14.46s CPU 14.62s WALL ( 14 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 14 calls) v_h : 0.02s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.10s CPU 1.10s WALL ( 14 calls) mix_rho : 0.06s CPU 0.07s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.18s WALL ( 348 calls) cegterg : 118.72s CPU 119.85s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.37s WALL ( 168 calls) addusdens : 0.36s CPU 0.37s WALL ( 14 calls) Called by *egterg: h_psi : 70.86s CPU 71.80s WALL ( 822 calls) s_psi : 5.52s CPU 5.53s WALL ( 822 calls) g_psi : 0.07s CPU 0.10s WALL ( 642 calls) cdiaghg : 33.86s CPU 34.05s WALL ( 798 calls) cegterg:over : 5.25s CPU 5.22s WALL ( 642 calls) cegterg:upda : 3.42s CPU 3.39s WALL ( 642 calls) cegterg:last : 1.38s CPU 1.35s WALL ( 172 calls) cdiaghg:chol : 1.53s CPU 1.56s WALL ( 798 calls) cdiaghg:inve : 1.23s CPU 1.20s WALL ( 798 calls) cdiaghg:para : 2.48s CPU 2.54s WALL ( 1596 calls) Called by h_psi: h_psi:vloc : 58.53s CPU 59.56s WALL ( 822 calls) h_psi:vnl : 12.23s CPU 12.11s WALL ( 822 calls) add_vuspsi : 6.31s CPU 6.26s WALL ( 822 calls) General routines calbec : 7.98s CPU 7.88s WALL ( 990 calls) fft : 0.20s CPU 0.22s WALL ( 428 calls) ffts : 0.05s CPU 0.05s WALL ( 112 calls) fftw : 66.06s CPU 67.42s WALL ( 321124 calls) interpolate : 0.10s CPU 0.11s WALL ( 112 calls) Parallel routines fft_scatter : 41.07s CPU 41.66s WALL ( 321664 calls) PWSCF : 2m28.05s CPU 2m30.85s WALL This run was terminated on: 21:16:30 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=