Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:32:45 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 52 14 2236 2236 318 Max 53 53 15 2240 2240 323 Sum 3781 3781 1027 161069 161069 22995 bravais-lattice index = 14 lattice parameter (alat) = 13.0580 a.u. unit-cell volume = 1668.7236 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.058007 celldm(2)= 1.000000 celldm(3)= 0.865412 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 0.865412 ) 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 1.155518 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 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 1281 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Tl 13.00 204.38330 Tl( 1.00) Co 17.00 58.93320 Co( 1.00) Cl 7.00 35.45300 Cl( 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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 ) ( 0.4327062 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2888796), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5777592), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2888796), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5777592), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2888796), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5777592), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2888796), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5777592), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 161069 G-vectors FFT dimensions: ( 75, 75, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.09 Mb ( 584, 122) NL pseudopotentials 1.51 Mb ( 292, 340) Each V/rho on FFT grid 0.09 Mb ( 5625) Each G-vector array 0.02 Mb ( 2239) G-vector shells 0.01 Mb ( 1105) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.35 Mb ( 584, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.27 Mb ( 340, 2, 122) Arrays for rho mixing 0.69 Mb ( 5625, 8) Initial potential from superposition of free atoms starting charge 101.99541, renormalised to 102.00000 Starting wfc are 124 randomized atomic wfcs total cpu time spent up to now is 6.1 secs per-process dynamical memory: 66.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.41E-04, avg # of iterations = 1.7 total cpu time spent up to now is 22.9 secs total energy = -1002.89280888 Ry Harris-Foulkes estimate = -1003.30303933 Ry estimated scf accuracy < 0.64437552 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 2.8 total cpu time spent up to now is 33.1 secs total energy = -1002.59344491 Ry Harris-Foulkes estimate = -1003.26485955 Ry estimated scf accuracy < 1.71699746 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 3.0 total cpu time spent up to now is 42.8 secs total energy = -1002.70137986 Ry Harris-Foulkes estimate = -1003.29972147 Ry estimated scf accuracy < 3.12562072 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-04, avg # of iterations = 2.4 total cpu time spent up to now is 51.4 secs total energy = -1003.06569675 Ry Harris-Foulkes estimate = -1003.08062644 Ry estimated scf accuracy < 0.03607059 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-05, avg # of iterations = 3.9 total cpu time spent up to now is 61.6 secs total energy = -1003.07100991 Ry Harris-Foulkes estimate = -1003.07300691 Ry estimated scf accuracy < 0.00751833 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-06, avg # of iterations = 1.4 total cpu time spent up to now is 69.1 secs total energy = -1003.07108652 Ry Harris-Foulkes estimate = -1003.07174962 Ry estimated scf accuracy < 0.00186362 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-06, avg # of iterations = 3.8 total cpu time spent up to now is 79.1 secs total energy = -1003.07137990 Ry Harris-Foulkes estimate = -1003.07146528 Ry estimated scf accuracy < 0.00021840 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-07, avg # of iterations = 2.0 total cpu time spent up to now is 88.1 secs total energy = -1003.07139434 Ry Harris-Foulkes estimate = -1003.07140751 Ry estimated scf accuracy < 0.00002276 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-08, avg # of iterations = 2.8 total cpu time spent up to now is 97.9 secs total energy = -1003.07140084 Ry Harris-Foulkes estimate = -1003.07140353 Ry estimated scf accuracy < 0.00000734 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-09, avg # of iterations = 2.0 total cpu time spent up to now is 106.8 secs total energy = -1003.07140181 Ry Harris-Foulkes estimate = -1003.07140183 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 3.0 total cpu time spent up to now is 118.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20127 PWs) bands (ev): -85.7360 -85.7360 -85.7344 -85.7344 -51.4245 -51.4245 -51.4174 -51.4174 -49.7226 -49.7226 -49.7057 -49.7057 -49.6591 -49.6591 -49.6564 -49.6564 -10.0164 -10.0164 -9.4237 -9.4237 -9.3013 -9.3013 -9.3006 -9.3006 -9.1274 -9.1274 -9.1261 -9.1261 -6.4019 -6.4019 -6.3886 -6.3886 -6.3743 -6.3743 -6.3616 -6.3616 -4.2120 -4.2120 -4.2080 -4.2080 -4.1971 -4.1971 -4.1904 -4.1904 -4.1749 -4.1749 -4.1602 -4.1602 -0.3626 -0.3626 0.3898 0.3898 0.4402 0.4402 1.1240 1.1240 1.1276 1.1276 1.3522 1.3522 1.5946 1.5946 1.7970 1.7970 1.8471 1.8471 1.8980 1.8980 1.9310 1.9310 2.2384 2.2384 2.2452 2.2452 2.4943 2.4943 2.5547 2.5547 3.1325 3.1325 3.1892 3.1892 3.3227 3.3227 3.3892 3.3892 3.7834 3.7834 4.4830 4.4830 5.0819 5.0819 5.0988 5.0988 5.1802 5.1802 5.2335 5.2335 5.6448 5.6448 5.8976 5.8976 5.9537 5.9537 6.4206 6.4206 6.4466 6.4466 8.1323 8.1323 8.8814 8.8814 9.8015 9.8015 10.3839 10.3839 10.5743 10.5743 10.8011 10.8011 10.8412 10.8412 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 0.7656 0.7656 0.0502 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2889 ( 20138 PWs) bands (ev): -85.7358 -85.7358 -85.7347 -85.7347 -51.4235 -51.4235 -51.4185 -51.4185 -49.7202 -49.7202 -49.7082 -49.7082 -49.6587 -49.6587 -49.6568 -49.6568 -9.9352 -9.9352 -9.5165 -9.5165 -9.2764 -9.2764 -9.2758 -9.2758 -9.1535 -9.1535 -9.1524 -9.1524 -6.3985 -6.3985 -6.3893 -6.3893 -6.3722 -6.3722 -6.3629 -6.3629 -4.2079 -4.2079 -4.2028 -4.2028 -4.1982 -4.1982 -4.1895 -4.1895 -4.1732 -4.1732 -4.1629 -4.1629 -0.1811 -0.1811 0.1108 0.1108 0.9279 0.9279 0.9676 0.9676 1.0688 1.0688 1.0740 1.0740 1.5044 1.5044 1.5116 1.5116 1.5430 1.5430 1.9533 1.9533 1.9595 1.9595 2.2629 2.2629 2.2811 2.2811 2.8118 2.8118 2.8734 2.8734 3.0817 3.0817 3.2692 3.2692 3.3837 3.3837 3.4691 3.4691 3.6887 3.6887 4.7511 4.7511 5.1129 5.1129 5.1612 5.1612 5.1712 5.1712 5.2297 5.2297 5.4884 5.4884 5.9382 5.9382 5.9643 5.9643 6.3436 6.3436 6.3623 6.3623 8.4423 8.4423 8.5266 8.5266 9.9076 9.9076 10.0885 10.0885 10.5054 10.5054 11.0266 11.0266 11.0962 11.0962 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 0.1413 0.1413 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5778 ( 20060 PWs) bands (ev): -85.7348 -85.7348 -85.7348 -85.7348 -51.4208 -51.4208 -51.4208 -51.4208 -49.7141 -49.7141 -49.7141 -49.7141 -49.6576 -49.6576 -49.6576 -49.6576 -9.7317 -9.7317 -9.7317 -9.7317 -9.2155 -9.2155 -9.2155 -9.2155 -9.2149 -9.2149 -9.2149 -9.2149 -6.3926 -6.3926 -6.3926 -6.3926 -6.3672 -6.3672 -6.3672 -6.3672 -4.2014 -4.2014 -4.2014 -4.2014 -4.1930 -4.1930 -4.1930 -4.1930 -4.1687 -4.1687 -4.1687 -4.1687 0.1818 0.1818 0.1818 0.1818 0.5580 0.5580 0.5580 0.5580 1.1503 1.1503 1.1503 1.1503 1.1581 1.1581 1.1581 1.1581 2.1173 2.1173 2.1173 2.1173 2.1250 2.1250 2.1250 2.1250 2.4334 2.4334 2.4334 2.4334 3.2798 3.2798 3.2798 3.2798 3.3544 3.3544 3.3544 3.3544 3.4727 3.4727 3.4727 3.4727 5.1236 5.1236 5.1236 5.1236 5.1407 5.1407 5.1407 5.1407 5.2326 5.2326 5.2326 5.2326 6.1328 6.1328 6.1328 6.1328 6.1397 6.1397 6.1397 6.1397 8.5473 8.5473 8.5473 8.5473 9.9679 9.9679 9.9679 9.9679 10.6633 10.6633 10.6633 10.6633 11.6057 11.6057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20160 PWs) bands (ev): -85.7359 -85.7359 -85.7348 -85.7348 -51.4247 -51.4247 -51.4174 -51.4174 -49.7227 -49.7227 -49.7057 -49.7057 -49.6591 -49.6591 -49.6564 -49.6564 -9.9579 -9.9579 -9.4022 -9.4022 -9.3549 -9.3549 -9.3035 -9.3035 -9.1676 -9.1676 -9.1213 -9.1213 -6.4019 -6.4019 -6.3921 -6.3921 -6.3775 -6.3775 -6.3681 -6.3681 -4.2145 -4.2145 -4.2105 -4.2105 -4.2008 -4.2008 -4.1932 -4.1932 -4.1815 -4.1815 -4.1709 -4.1709 -0.1738 -0.1738 0.2549 0.2549 0.4959 0.4959 0.9834 0.9834 1.1744 1.1744 1.3373 1.3373 1.7359 1.7359 1.8699 1.8699 1.8950 1.8950 1.9801 1.9801 2.0132 2.0132 2.1643 2.1643 2.2588 2.2588 2.4784 2.4784 2.6325 2.6325 2.8753 2.8753 3.2400 3.2400 3.3557 3.3557 3.4258 3.4258 3.6340 3.6340 4.5422 4.5422 5.0824 5.0824 5.0985 5.0985 5.2526 5.2526 5.3341 5.3341 5.6647 5.6647 5.8189 5.8189 5.9452 5.9452 6.2647 6.2647 6.4278 6.4278 8.2465 8.2465 8.5844 8.5844 9.3716 9.3716 9.8309 9.8309 10.0586 10.0586 10.4751 10.4751 11.3975 11.3975 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 0.9991 0.9991 0.0900 0.0900 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2889 ( 20197 PWs) bands (ev): -85.7361 -85.7361 -85.7351 -85.7351 -51.4236 -51.4236 -51.4186 -51.4186 -49.7203 -49.7203 -49.7083 -49.7083 -49.6587 -49.6587 -49.6568 -49.6568 -9.8784 -9.8784 -9.4745 -9.4745 -9.3407 -9.3407 -9.2776 -9.2776 -9.2014 -9.2014 -9.1487 -9.1487 -6.3992 -6.3992 -6.3922 -6.3922 -6.3760 -6.3759 -6.3688 -6.3688 -4.2108 -4.2108 -4.2058 -4.2058 -4.2016 -4.2016 -4.1927 -4.1927 -4.1796 -4.1796 -4.1723 -4.1723 -0.0386 -0.0386 0.0827 0.0827 0.6311 0.6311 0.7855 0.7855 1.0782 1.0782 1.2555 1.2555 1.6376 1.6376 1.7798 1.7798 1.9087 1.9087 1.9713 1.9713 2.1408 2.1408 2.2692 2.2692 2.2854 2.2854 2.7407 2.7407 2.8041 2.8041 2.8913 2.8913 3.0152 3.0152 3.3833 3.3833 3.4664 3.4664 3.5605 3.5605 4.8027 4.8027 5.1204 5.1204 5.1702 5.1702 5.2298 5.2298 5.3070 5.3070 5.5124 5.5124 5.9109 5.9109 5.9590 5.9590 6.1295 6.1295 6.3492 6.3492 8.3753 8.3753 8.4794 8.4794 9.5477 9.5477 9.6795 9.6795 10.1265 10.1265 10.4557 10.4557 11.4106 11.4106 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 0.5512 0.5512 0.0345 0.0345 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5778 ( 20156 PWs) bands (ev): -85.7353 -85.7353 -85.7353 -85.7353 -51.4210 -51.4210 -51.4210 -51.4210 -49.7143 -49.7143 -49.7143 -49.7143 -49.6577 -49.6577 -49.6577 -49.6577 -9.6798 -9.6798 -9.6798 -9.6798 -9.2740 -9.2740 -9.2740 -9.2740 -9.2139 -9.2139 -9.2139 -9.2139 -6.3945 -6.3945 -6.3945 -6.3945 -6.3718 -6.3718 -6.3718 -6.3718 -4.2050 -4.2050 -4.2050 -4.2050 -4.1965 -4.1965 -4.1965 -4.1965 -4.1756 -4.1756 -4.1756 -4.1756 0.1555 0.1555 0.1555 0.1555 0.4101 0.4101 0.4101 0.4101 1.3065 1.3065 1.3065 1.3065 1.5267 1.5267 1.5267 1.5267 2.0594 2.0594 2.0594 2.0594 2.1301 2.1301 2.1301 2.1301 2.5535 2.5535 2.5535 2.5535 3.1164 3.1164 3.1164 3.1164 3.1813 3.1813 3.1813 3.1813 3.4289 3.4289 3.4289 3.4289 5.1591 5.1591 5.1591 5.1591 5.1782 5.1782 5.1782 5.1782 5.2742 5.2742 5.2742 5.2742 5.9937 5.9937 5.9937 5.9937 6.1309 6.1309 6.1309 6.1309 8.4483 8.4483 8.4483 8.4483 9.6430 9.6430 9.6430 9.6430 10.2971 10.2971 10.2971 10.2971 11.6264 11.6264 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 0.0028 0.0028 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20150 PWs) bands (ev): -85.7357 -85.7357 -85.7349 -85.7349 -51.4247 -51.4247 -51.4174 -51.4174 -49.7227 -49.7227 -49.7057 -49.7057 -49.6590 -49.6590 -49.6565 -49.6565 -9.8800 -9.8800 -9.4773 -9.4773 -9.3059 -9.3059 -9.2770 -9.2770 -9.2628 -9.2628 -9.1159 -9.1159 -6.4006 -6.4006 -6.3975 -6.3975 -6.3803 -6.3803 -6.3746 -6.3746 -4.2167 -4.2167 -4.2151 -4.2151 -4.2051 -4.2051 -4.1960 -4.1960 -4.1857 -4.1857 -4.1813 -4.1813 -0.0806 -0.0806 0.3793 0.3793 0.6347 0.6347 0.6651 0.6651 1.3175 1.3175 1.5405 1.5405 1.6897 1.6897 1.7159 1.7159 1.8723 1.8723 1.9557 1.9557 2.1005 2.1005 2.2728 2.2728 2.3145 2.3145 2.3649 2.3649 2.3668 2.3668 2.8726 2.8726 3.3419 3.3419 3.4331 3.4331 3.4416 3.4416 3.7198 3.7198 4.5684 4.5684 5.0792 5.0792 5.0981 5.0981 5.3187 5.3187 5.4247 5.4247 5.6638 5.6638 5.7396 5.7396 5.9545 5.9545 6.1639 6.1639 6.4254 6.4254 8.0290 8.0290 8.1790 8.1790 9.3326 9.3326 9.3598 9.3598 9.7348 9.7348 10.2483 10.2483 11.7356 11.7357 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 0.0473 0.0473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2889 ( 20192 PWs) bands (ev): -85.7360 -85.7360 -85.7351 -85.7351 -51.4236 -51.4236 -51.4185 -51.4185 -49.7203 -49.7203 -49.7083 -49.7083 -49.6587 -49.6587 -49.6568 -49.6568 -9.8016 -9.8016 -9.4605 -9.4605 -9.3574 -9.3574 -9.2897 -9.2897 -9.2789 -9.2789 -9.1446 -9.1446 -6.3991 -6.3991 -6.3966 -6.3966 -6.3794 -6.3794 -6.3743 -6.3743 -4.2134 -4.2134 -4.2109 -4.2109 -4.2053 -4.2053 -4.1976 -4.1976 -4.1835 -4.1835 -4.1804 -4.1804 -0.0909 -0.0909 0.1733 0.1733 0.6080 0.6080 0.7685 0.7685 1.3332 1.3332 1.4648 1.4648 1.5160 1.5160 1.8076 1.8076 1.8767 1.8767 1.9615 1.9615 2.2119 2.2119 2.3191 2.3191 2.3697 2.3697 2.6425 2.6425 2.7032 2.7032 2.7829 2.7829 3.0418 3.0418 3.3610 3.3610 3.4566 3.4566 3.5349 3.5349 4.8433 4.8433 5.1284 5.1284 5.1795 5.1795 5.2928 5.2928 5.3842 5.3842 5.5610 5.5610 5.8811 5.8811 5.9272 5.9272 5.9634 5.9634 6.3486 6.3486 8.0611 8.0611 8.2025 8.2025 9.2468 9.2468 9.4783 9.4783 9.9312 9.9312 10.1815 10.1815 11.6765 11.6765 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 0.9166 0.9166 0.2708 0.2708 0.0252 0.0252 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5778 ( 20144 PWs) bands (ev): -85.7353 -85.7353 -85.7353 -85.7353 -51.4210 -51.4210 -51.4210 -51.4210 -49.7143 -49.7143 -49.7143 -49.7143 -49.6577 -49.6577 -49.6577 -49.6577 -9.6056 -9.6056 -9.6056 -9.6056 -9.3549 -9.3549 -9.3549 -9.3549 -9.2126 -9.2126 -9.2126 -9.2126 -6.3968 -6.3968 -6.3968 -6.3968 -6.3761 -6.3761 -6.3761 -6.3761 -4.2090 -4.2090 -4.2090 -4.2090 -4.2016 -4.2016 -4.2016 -4.2016 -4.1805 -4.1805 -4.1805 -4.1805 -0.0456 -0.0456 -0.0456 -0.0456 0.6834 0.6834 0.6834 0.6834 1.4959 1.4959 1.4959 1.4959 1.5619 1.5619 1.5619 1.5619 2.0350 2.0350 2.0350 2.0350 2.1473 2.1473 2.1473 2.1473 2.5891 2.5891 2.5891 2.5891 2.8650 2.8650 2.8650 2.8650 3.1936 3.1936 3.1936 3.1936 3.4254 3.4254 3.4254 3.4254 5.1925 5.1925 5.1925 5.1925 5.2256 5.2256 5.2256 5.2256 5.3266 5.3266 5.3266 5.3266 5.8567 5.8567 5.8567 5.8567 6.1290 6.1290 6.1290 6.1290 8.1725 8.1725 8.1725 8.1725 9.3519 9.3519 9.3519 9.3519 10.0964 10.0964 10.0964 10.0964 11.7095 11.7095 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 0.9850 0.9850 0.9850 0.9850 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 20125 PWs) bands (ev): -85.7357 -85.7357 -85.7346 -85.7346 -51.4246 -51.4246 -51.4174 -51.4174 -49.7226 -49.7226 -49.7057 -49.7057 -49.6590 -49.6590 -49.6564 -49.6564 -9.8819 -9.8819 -9.4347 -9.4347 -9.3908 -9.3908 -9.2825 -9.2825 -9.1892 -9.1892 -9.1399 -9.1399 -6.4008 -6.4008 -6.3967 -6.3967 -6.3799 -6.3799 -6.3755 -6.3755 -4.2176 -4.2176 -4.2124 -4.2124 -4.2037 -4.2037 -4.1962 -4.1962 -4.1874 -4.1874 -4.1826 -4.1826 0.0990 0.0990 0.1334 0.1334 0.6307 0.6307 0.6640 0.6640 1.3729 1.3729 1.5843 1.5843 1.6200 1.6200 1.7505 1.7505 1.7817 1.7817 1.9543 1.9543 2.1729 2.1729 2.2458 2.2458 2.2790 2.2790 2.4724 2.4724 2.6656 2.6656 2.6964 2.6964 3.2656 3.2656 3.4079 3.4079 3.4192 3.4192 3.6369 3.6369 4.5778 4.5778 5.0824 5.0824 5.0979 5.0979 5.3320 5.3320 5.4224 5.4224 5.6856 5.6856 5.7724 5.7724 5.8996 5.8996 6.2263 6.2263 6.3612 6.3612 8.1604 8.1604 8.2642 8.2642 9.3398 9.3398 9.4145 9.4146 9.7120 9.7120 9.9329 9.9329 11.5843 11.5843 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 0.7381 0.7381 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2889 ( 20149 PWs) bands (ev): -85.7357 -85.7357 -85.7349 -85.7349 -51.4236 -51.4236 -51.4185 -51.4185 -49.7202 -49.7202 -49.7083 -49.7083 -49.6586 -49.6586 -49.6568 -49.6568 -9.8036 -9.8036 -9.4149 -9.4149 -9.4070 -9.4070 -9.3299 -9.3299 -9.2121 -9.2121 -9.1654 -9.1654 -6.3992 -6.3992 -6.3958 -6.3958 -6.3795 -6.3795 -6.3748 -6.3748 -4.2133 -4.2133 -4.2098 -4.2098 -4.2040 -4.2040 -4.1961 -4.1961 -4.1868 -4.1868 -4.1810 -4.1810 0.0037 0.0037 0.0774 0.0774 0.5709 0.5709 0.7771 0.7771 1.2699 1.2699 1.4909 1.4909 1.6538 1.6538 1.6932 1.6932 1.7670 1.7670 2.0797 2.0797 2.2843 2.2843 2.3542 2.3542 2.3672 2.3672 2.6521 2.6521 2.7901 2.7901 2.8400 2.8400 2.9707 2.9707 3.2697 3.2697 3.3519 3.3519 3.5296 3.5296 4.8532 4.8532 5.1299 5.1299 5.1812 5.1812 5.2960 5.2960 5.3822 5.3822 5.5580 5.5580 5.8984 5.8984 5.9393 5.9393 6.0393 6.0393 6.2347 6.2347 8.2027 8.2027 8.2731 8.2731 9.3021 9.3021 9.4944 9.4944 9.7649 9.7649 9.9842 9.9842 11.7242 11.7242 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 0.7542 0.7542 0.1325 0.1325 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 k = 0.2500 0.4330-0.5778 ( 20186 PWs) bands (ev): -85.7355 -85.7355 -85.7355 -85.7355 -51.4211 -51.4211 -51.4211 -51.4211 -49.7143 -49.7143 -49.7143 -49.7143 -49.6577 -49.6577 -49.6577 -49.6577 -9.6068 -9.6068 -9.6066 -9.6066 -9.3514 -9.3514 -9.3507 -9.3507 -9.2157 -9.2157 -9.2151 -9.2151 -6.3975 -6.3975 -6.3954 -6.3954 -6.3781 -6.3781 -6.3749 -6.3749 -4.2094 -4.2094 -4.2076 -4.2076 -4.2032 -4.2032 -4.1964 -4.1964 -4.1864 -4.1864 -4.1792 -4.1792 -0.0428 -0.0428 -0.0415 -0.0415 0.6821 0.6821 0.6850 0.6850 1.4149 1.4149 1.4454 1.4454 1.5963 1.5963 1.6089 1.6089 2.0010 2.0011 2.0116 2.0116 2.1738 2.1738 2.1886 2.1886 2.6235 2.6235 2.6255 2.6255 2.9631 2.9631 2.9709 2.9709 3.1867 3.1867 3.2298 3.2298 3.2564 3.2564 3.2865 3.2865 5.2051 5.2051 5.2094 5.2094 5.2192 5.2192 5.2217 5.2217 5.3224 5.3224 5.3230 5.3230 5.8515 5.8515 5.8548 5.8548 6.1147 6.1147 6.1266 6.1266 8.2504 8.2504 8.2819 8.2819 9.3464 9.3464 9.4925 9.4925 9.8082 9.8082 10.0210 10.0210 11.7156 11.7156 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 0.9898 0.9898 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.9137 ev ! total energy = -1003.07140184 Ry Harris-Foulkes estimate = -1003.07140184 Ry estimated scf accuracy < 9.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -682.10052494 Ry hartree contribution = 385.96578669 Ry xc contribution = -186.99622416 Ry ewald contribution = -519.93929848 Ry smearing contrib. (-TS) = -0.00114095 Ry convergence has been achieved in 11 iterations Writing output data file TlCoCl3.save init_run : 3.18s CPU 3.33s WALL ( 1 calls) electrons : 111.13s CPU 112.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.64s CPU 2.71s WALL ( 1 calls) potinit : 0.03s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 94.32s CPU 95.12s WALL ( 12 calls) sum_band : 15.12s CPU 15.27s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.09s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.08s WALL ( 12 calls) newd : 1.64s CPU 1.67s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.26s WALL ( 300 calls) cegterg : 90.08s CPU 90.79s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.37s CPU 1.40s WALL ( 144 calls) addusdens : 0.79s CPU 0.79s WALL ( 12 calls) Called by *egterg: h_psi : 61.88s CPU 62.59s WALL ( 539 calls) s_psi : 3.98s CPU 3.99s WALL ( 539 calls) g_psi : 0.13s CPU 0.10s WALL ( 383 calls) cdiaghg : 15.37s CPU 15.39s WALL ( 515 calls) cegterg:over : 4.00s CPU 3.98s WALL ( 383 calls) cegterg:upda : 2.64s CPU 2.69s WALL ( 383 calls) cegterg:last : 1.32s CPU 1.30s WALL ( 144 calls) cdiaghg:chol : 0.58s CPU 0.63s WALL ( 515 calls) cdiaghg:inve : 0.43s CPU 0.45s WALL ( 515 calls) cdiaghg:para : 1.16s CPU 1.04s WALL ( 1030 calls) Called by h_psi: h_psi:vloc : 52.24s CPU 52.93s WALL ( 539 calls) h_psi:vnl : 9.50s CPU 9.52s WALL ( 539 calls) add_vuspsi : 4.83s CPU 4.86s WALL ( 539 calls) General routines calbec : 6.53s CPU 6.50s WALL ( 683 calls) fft : 0.20s CPU 0.17s WALL ( 230 calls) fftw : 61.03s CPU 61.89s WALL ( 212872 calls) Parallel routines fft_scatter : 38.51s CPU 38.95s WALL ( 213102 calls) PWSCF : 2m 2.48s CPU 2m 8.54s WALL This run was terminated on: 6:34:53 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=