Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:31: 2 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 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 56 56 15 2454 2454 347 Max 57 57 16 2461 2461 350 Sum 4081 4081 1111 176921 176921 25107 bravais-lattice index = 14 lattice parameter (alat) = 13.6096 a.u. unit-cell volume = 1828.2966 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 94.00 number of Kohn-Sham states= 112 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)= 13.609618 celldm(2)= 1.000000 celldm(3)= 0.837487 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 0.837487 ) 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 1.194048 ) PseudoPot. # 1 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 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Co 17.00 58.93320 Co( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 ) ( 0.4187437 ) 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 0.2985120), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5970240), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2985120), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5970240), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2985120), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5970240), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2985120), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5970240), 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: 176921 G-vectors FFT dimensions: ( 80, 80, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 628, 112) NL pseudopotentials 1.90 Mb ( 314, 396) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2461) G-vector shells 0.01 Mb ( 1117) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.29 Mb ( 628, 448) Each subspace H/S matrix 0.08 Mb ( 74, 74) Each matrix 1.35 Mb ( 396, 2, 112) Arrays for rho mixing 0.78 Mb ( 6400, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 93.92300, renormalised to 94.00000 Starting wfc are 108 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 5.4 secs per-process dynamical memory: 108.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.65E-04, avg # of iterations = 1.2 total cpu time spent up to now is 24.1 secs total energy = -849.01400604 Ry Harris-Foulkes estimate = -849.55607376 Ry estimated scf accuracy < 0.80927836 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-04, avg # of iterations = 3.7 total cpu time spent up to now is 35.8 secs total energy = -848.15650760 Ry Harris-Foulkes estimate = -850.08922232 Ry estimated scf accuracy < 7.56453600 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.61E-04, avg # of iterations = 3.0 total cpu time spent up to now is 46.0 secs total energy = -849.27445465 Ry Harris-Foulkes estimate = -849.39967781 Ry estimated scf accuracy < 0.54269048 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.77E-04, avg # of iterations = 2.4 total cpu time spent up to now is 54.6 secs total energy = -849.31272751 Ry Harris-Foulkes estimate = -849.32259746 Ry estimated scf accuracy < 0.04646977 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.94E-05, avg # of iterations = 8.0 total cpu time spent up to now is 67.2 secs total energy = -849.31689702 Ry Harris-Foulkes estimate = -849.31788909 Ry estimated scf accuracy < 0.00459521 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.89E-06, avg # of iterations = 7.1 total cpu time spent up to now is 78.6 secs total energy = -849.31730530 Ry Harris-Foulkes estimate = -849.31752735 Ry estimated scf accuracy < 0.00066357 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.06E-07, avg # of iterations = 3.4 total cpu time spent up to now is 87.6 secs total energy = -849.31742435 Ry Harris-Foulkes estimate = -849.31744311 Ry estimated scf accuracy < 0.00005883 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.26E-08, avg # of iterations = 3.0 total cpu time spent up to now is 96.6 secs total energy = -849.31743319 Ry Harris-Foulkes estimate = -849.31743474 Ry estimated scf accuracy < 0.00000640 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-09, avg # of iterations = 2.6 total cpu time spent up to now is 105.1 secs total energy = -849.31743422 Ry Harris-Foulkes estimate = -849.31743425 Ry estimated scf accuracy < 0.00000010 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 4.0 total cpu time spent up to now is 118.6 secs total energy = -849.31743432 Ry Harris-Foulkes estimate = -849.31743433 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-11, avg # of iterations = 2.0 total cpu time spent up to now is 127.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22143 PWs) bands (ev): -86.1563 -86.1563 -86.1558 -86.1558 -51.8466 -51.8466 -51.8396 -51.8396 -50.1558 -50.1558 -50.1406 -50.1406 -50.0655 -50.0655 -50.0632 -50.0632 -14.3352 -14.3352 -14.2985 -14.2985 -10.3285 -10.3285 -9.7933 -9.7933 -9.7238 -9.7238 -9.7211 -9.7211 -9.5521 -9.5521 -9.5519 -9.5519 -3.2421 -3.2421 -3.0843 -3.0843 -1.9505 -1.9505 -1.9365 -1.9365 -1.6898 -1.6898 -1.6423 -1.6423 -0.3948 -0.3948 0.3670 0.3670 0.5205 0.5205 1.2686 1.2686 1.3114 1.3114 1.3920 1.3920 1.3946 1.3946 1.6940 1.6940 1.7131 1.7131 1.7428 1.7428 1.7502 1.7502 2.1565 2.1565 2.2437 2.2437 2.6533 2.6533 2.8659 2.8659 3.0313 3.0313 3.0828 3.0828 3.2535 3.2535 4.0897 4.0897 4.6392 4.6392 4.6513 4.6513 4.8869 4.8869 4.9531 4.9531 5.2253 5.2253 5.4694 5.4694 5.5304 5.5304 5.9817 5.9817 6.0048 6.0048 8.9466 8.9466 10.1608 10.1608 10.4223 10.4225 10.4708 10.4709 10.5127 10.5132 10.5480 10.5998 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 0.9953 0.9953 0.7042 0.7042 0.0000 0.0000 0.0000 0.0000 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 0.2985 ( 22136 PWs) bands (ev): -86.1564 -86.1564 -86.1557 -86.1557 -51.8456 -51.8456 -51.8407 -51.8407 -50.1535 -50.1535 -50.1429 -50.1429 -50.0651 -50.0651 -50.0635 -50.0635 -14.3282 -14.3282 -14.3023 -14.3023 -10.2617 -10.2617 -9.8851 -9.8851 -9.6979 -9.6979 -9.6957 -9.6957 -9.5764 -9.5764 -9.5759 -9.5759 -3.2233 -3.2233 -3.1180 -3.1180 -1.9410 -1.9410 -1.8783 -1.8783 -1.7554 -1.7554 -1.7229 -1.7229 -0.1917 -0.1917 0.1016 0.1016 0.9426 0.9426 1.2592 1.2592 1.3220 1.3220 1.4206 1.4206 1.4347 1.4347 1.4707 1.4707 1.5144 1.5144 1.7794 1.7794 1.7966 1.7966 2.3437 2.3437 2.4321 2.4321 2.5060 2.5060 2.7341 2.7341 2.9995 2.9995 3.1028 3.1028 3.1579 3.1579 4.3378 4.3378 4.6929 4.6929 4.7361 4.7361 4.8577 4.8577 4.9215 4.9215 5.0958 5.0958 5.5431 5.5431 5.5762 5.5762 5.8748 5.8748 5.8937 5.8937 9.6162 9.6162 9.8575 9.8575 9.8622 9.8622 9.8715 9.8715 10.4340 10.4341 10.4662 10.4663 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 0.4832 0.4832 0.0761 0.0761 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5970 ( 22172 PWs) bands (ev): -86.1563 -86.1563 -86.1563 -86.1563 -51.8432 -51.8432 -51.8432 -51.8432 -50.1483 -50.1483 -50.1483 -50.1483 -50.0644 -50.0644 -50.0644 -50.0644 -14.3137 -14.3137 -14.3137 -14.3137 -10.0858 -10.0858 -10.0858 -10.0858 -9.6364 -9.6364 -9.6364 -9.6364 -9.6351 -9.6351 -9.6351 -9.6351 -3.1787 -3.1787 -3.1787 -3.1787 -1.8758 -1.8758 -1.8758 -1.8758 -1.8115 -1.8115 -1.8115 -1.8115 0.0509 0.0509 0.0509 0.0509 1.2880 1.2880 1.2880 1.2880 1.3591 1.3591 1.3591 1.3591 1.4779 1.4779 1.4779 1.4779 1.6090 1.6090 1.6090 1.6090 1.6132 1.6132 1.6132 1.6132 2.8658 2.8658 2.8658 2.8658 2.9424 2.9424 2.9424 2.9424 2.9494 2.9494 2.9494 2.9494 4.7305 4.7305 4.7305 4.7305 4.7776 4.7776 4.7776 4.7776 4.8671 4.8671 4.8671 4.8671 5.6916 5.6916 5.6916 5.6916 5.6963 5.6963 5.6963 5.6963 10.0050 10.0050 10.0050 10.0050 10.0113 10.0113 10.0113 10.0113 10.2263 10.2263 10.2263 10.2263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22104 PWs) bands (ev): -86.1562 -86.1562 -86.1555 -86.1555 -51.8466 -51.8466 -51.8396 -51.8396 -50.1558 -50.1558 -50.1406 -50.1406 -50.0654 -50.0654 -50.0631 -50.0631 -14.3289 -14.3289 -14.3018 -14.3018 -10.3229 -10.3229 -9.7776 -9.7776 -9.7442 -9.7442 -9.7283 -9.7283 -9.5775 -9.5775 -9.5491 -9.5491 -3.1899 -3.1899 -3.0773 -3.0773 -1.8767 -1.8767 -1.8250 -1.8250 -1.6645 -1.6645 -1.6420 -1.6420 -0.2335 -0.2335 0.2649 0.2649 0.6364 0.6364 1.1505 1.1505 1.2757 1.2757 1.3722 1.3722 1.4449 1.4449 1.5701 1.5701 1.7402 1.7402 1.7638 1.7638 1.7864 1.7864 1.9777 1.9777 2.1543 2.1543 2.5305 2.5305 2.6389 2.6389 2.9130 2.9130 3.0012 3.0012 3.1507 3.1507 4.1301 4.1301 4.6420 4.6420 4.6574 4.6574 4.8897 4.8897 4.9805 4.9805 5.2246 5.2246 5.4886 5.4886 5.5471 5.5471 5.8354 5.8354 5.9915 5.9915 9.5003 9.5003 10.3931 10.3931 10.5452 10.5452 10.5825 10.5825 10.7195 10.7195 10.8984 10.8985 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 0.9810 0.9810 0.4109 0.4109 0.0000 0.0000 0.0000 0.0000 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 0.2985 ( 22099 PWs) bands (ev): -86.1562 -86.1562 -86.1555 -86.1555 -51.8455 -51.8455 -51.8407 -51.8407 -50.1535 -50.1535 -50.1429 -50.1429 -50.0651 -50.0651 -50.0634 -50.0634 -14.3234 -14.3234 -14.3042 -14.3042 -10.2512 -10.2512 -9.8633 -9.8633 -9.7272 -9.7272 -9.7015 -9.7015 -9.6060 -9.6060 -9.5747 -9.5747 -3.1761 -3.1761 -3.1003 -3.1003 -1.8567 -1.8567 -1.7997 -1.7997 -1.7353 -1.7353 -1.6657 -1.6657 -0.0900 -0.0900 0.1907 0.1907 0.9295 0.9295 1.1071 1.1071 1.2607 1.2607 1.3622 1.3622 1.4224 1.4224 1.4453 1.4453 1.5110 1.5110 1.6912 1.6912 1.8100 1.8100 2.2791 2.2791 2.3926 2.3926 2.4329 2.4329 2.6095 2.6095 2.7971 2.7971 3.0031 3.0031 3.0503 3.0503 4.3856 4.3856 4.6946 4.6946 4.7421 4.7421 4.8579 4.8579 4.9430 4.9430 5.1038 5.1038 5.5009 5.5009 5.5719 5.5719 5.7776 5.7776 5.8790 5.8790 9.9727 9.9727 10.0836 10.0836 10.2143 10.2143 10.2999 10.2999 10.7764 10.7764 10.9382 10.9382 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 0.9543 0.9543 0.1015 0.1015 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5970 ( 22074 PWs) bands (ev): -86.1558 -86.1558 -86.1558 -86.1558 -51.8430 -51.8430 -51.8430 -51.8430 -50.1482 -50.1482 -50.1482 -50.1482 -50.0642 -50.0642 -50.0642 -50.0642 -14.3122 -14.3122 -14.3122 -14.3122 -10.0666 -10.0666 -10.0666 -10.0666 -9.6699 -9.6699 -9.6699 -9.6699 -9.6375 -9.6375 -9.6375 -9.6375 -3.1432 -3.1432 -3.1432 -3.1432 -1.8144 -1.8144 -1.8144 -1.8144 -1.7405 -1.7405 -1.7405 -1.7405 0.1363 0.1363 0.1363 0.1363 1.1179 1.1179 1.1179 1.1179 1.3120 1.3120 1.3120 1.3120 1.5022 1.5022 1.5022 1.5022 1.5869 1.5869 1.5869 1.5869 1.6207 1.6207 1.6207 1.6207 2.7071 2.7071 2.7071 2.7071 2.8039 2.8039 2.8039 2.8039 2.8958 2.8958 2.8958 2.8958 4.7513 4.7513 4.7513 4.7513 4.7842 4.7842 4.7842 4.7842 4.8820 4.8820 4.8820 4.8820 5.6138 5.6138 5.6138 5.6138 5.6913 5.6913 5.6913 5.6913 10.2751 10.2751 10.2751 10.2751 10.3817 10.3817 10.3817 10.3817 10.5312 10.5312 10.5312 10.5312 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 0.0052 0.0052 0.0052 0.0052 0.0000 0.0000 0.0000 0.0000 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 ( 22090 PWs) bands (ev): -86.1564 -86.1564 -86.1553 -86.1553 -51.8465 -51.8465 -51.8397 -51.8397 -50.1558 -50.1558 -50.1406 -50.1406 -50.0655 -50.0655 -50.0630 -50.0630 -14.3197 -14.3197 -14.3079 -14.3079 -10.3167 -10.3167 -9.7923 -9.7923 -9.7341 -9.7341 -9.7233 -9.7233 -9.6156 -9.6156 -9.5464 -9.5464 -3.1238 -3.1238 -3.0848 -3.0848 -1.7878 -1.7878 -1.6944 -1.6944 -1.6526 -1.6526 -1.6403 -1.6403 -0.0440 -0.0440 0.1679 0.1679 0.8593 0.8593 0.9039 0.9039 1.2604 1.2604 1.3545 1.3545 1.4627 1.4627 1.5338 1.5338 1.6844 1.6844 1.7806 1.7806 1.7925 1.7925 1.8155 1.8155 2.0691 2.0691 2.2983 2.2983 2.4401 2.4401 2.8688 2.8688 2.9733 2.9733 3.0434 3.0434 4.1558 4.1558 4.6448 4.6448 4.6633 4.6633 4.8845 4.8845 5.0071 5.0071 5.2231 5.2231 5.5069 5.5069 5.5637 5.5637 5.6977 5.6977 5.9909 5.9909 10.2447 10.2447 10.5095 10.5095 10.5239 10.5239 10.5714 10.5714 11.0958 11.0959 11.1530 11.1531 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 0.9303 0.9303 0.1709 0.1709 0.0000 0.0000 0.0000 0.0000 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 0.2985 ( 22072 PWs) bands (ev): -86.1561 -86.1561 -86.1554 -86.1554 -51.8455 -51.8455 -51.8406 -51.8406 -50.1535 -50.1535 -50.1428 -50.1428 -50.0651 -50.0651 -50.0634 -50.0634 -14.3164 -14.3164 -14.3081 -14.3081 -10.2393 -10.2393 -9.8387 -9.8387 -9.7520 -9.7520 -9.7061 -9.7061 -9.6454 -9.6454 -9.5733 -9.5733 -3.1202 -3.1202 -3.0919 -3.0919 -1.7854 -1.7854 -1.7244 -1.7244 -1.6523 -1.6523 -1.6368 -1.6368 0.0303 0.0303 0.3009 0.3009 0.8888 0.8888 0.9461 0.9461 1.2298 1.2298 1.3217 1.3217 1.3682 1.3682 1.4248 1.4248 1.5146 1.5146 1.5652 1.5652 1.8372 1.8372 2.0854 2.0854 2.3690 2.3690 2.4471 2.4471 2.5073 2.5073 2.5784 2.5784 2.9369 2.9369 2.9556 2.9556 4.4234 4.4234 4.6953 4.6953 4.7481 4.7481 4.8523 4.8523 4.9646 4.9646 5.1123 5.1123 5.4521 5.4521 5.5774 5.5774 5.6878 5.6878 5.8755 5.8755 10.3433 10.3433 10.4305 10.4305 10.7232 10.7232 10.8778 10.8778 11.0661 11.0662 11.3052 11.3052 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 0.9987 0.9987 0.0698 0.0698 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.5970 ( 22112 PWs) bands (ev): -86.1560 -86.1560 -86.1560 -86.1560 -51.8431 -51.8431 -51.8431 -51.8431 -50.1483 -50.1483 -50.1483 -50.1483 -50.0643 -50.0643 -50.0643 -50.0643 -14.3108 -14.3108 -14.3108 -14.3108 -10.0436 -10.0436 -10.0436 -10.0436 -9.7078 -9.7078 -9.7078 -9.7078 -9.6392 -9.6392 -9.6392 -9.6392 -3.1079 -3.1079 -3.1079 -3.1079 -1.7656 -1.7656 -1.7656 -1.7656 -1.6451 -1.6451 -1.6451 -1.6451 0.2300 0.2300 0.2300 0.2300 0.9597 0.9597 0.9597 0.9597 1.2915 1.2915 1.2915 1.2915 1.4403 1.4403 1.4403 1.4403 1.5912 1.5912 1.5912 1.5912 1.6330 1.6330 1.6330 1.6330 2.5274 2.5274 2.5274 2.5274 2.6770 2.6770 2.6770 2.6770 2.8640 2.8640 2.8640 2.8640 4.7536 4.7536 4.7536 4.7536 4.8032 4.8032 4.8032 4.8032 4.8988 4.8988 4.8988 4.8988 5.5337 5.5337 5.5337 5.5337 5.6874 5.6874 5.6874 5.6874 10.6567 10.6567 10.6567 10.6567 10.8221 10.8221 10.8221 10.8221 11.0513 11.0513 11.0513 11.0513 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 0.6506 0.6506 0.6506 0.6506 0.0000 0.0000 0.0000 0.0000 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 ( 22075 PWs) bands (ev): -86.1565 -86.1565 -86.1550 -86.1550 -51.8464 -51.8464 -51.8397 -51.8397 -50.1557 -50.1557 -50.1407 -50.1407 -50.0655 -50.0655 -50.0630 -50.0630 -14.3198 -14.3198 -14.3078 -14.3078 -10.3163 -10.3163 -9.7726 -9.7726 -9.7633 -9.7633 -9.7264 -9.7264 -9.5898 -9.5898 -9.5600 -9.5600 -3.1274 -3.1274 -3.0806 -3.0806 -1.7838 -1.7838 -1.6995 -1.6995 -1.6654 -1.6654 -1.6299 -1.6299 -0.0358 -0.0358 0.1640 0.1640 0.8100 0.8100 1.0291 1.0291 1.1182 1.1182 1.3885 1.3885 1.4510 1.4510 1.5309 1.5309 1.7109 1.7109 1.7928 1.7928 1.8071 1.8071 1.8411 1.8411 2.0107 2.0107 2.4056 2.4056 2.4713 2.4713 2.7532 2.7532 2.9552 2.9552 3.0453 3.0453 4.1623 4.1623 4.6444 4.6444 4.6629 4.6629 4.8997 4.8997 4.9945 4.9945 5.2231 5.2231 5.5066 5.5066 5.5630 5.5630 5.7732 5.7732 5.9138 5.9138 10.0523 10.0523 10.3361 10.3361 11.0050 11.0050 11.1292 11.1292 11.1905 11.1906 11.2368 11.2368 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 0.9319 0.9319 0.1779 0.1779 0.0000 0.0000 0.0000 0.0000 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 0.2985 ( 22074 PWs) bands (ev): -86.1561 -86.1561 -86.1554 -86.1554 -51.8455 -51.8455 -51.8406 -51.8406 -50.1535 -50.1535 -50.1428 -50.1428 -50.0651 -50.0651 -50.0634 -50.0634 -14.3165 -14.3165 -14.3080 -14.3080 -10.2388 -10.2388 -9.8333 -9.8333 -9.7541 -9.7541 -9.7282 -9.7282 -9.6153 -9.6153 -9.5853 -9.5853 -3.1218 -3.1218 -3.0894 -3.0894 -1.7719 -1.7719 -1.7136 -1.7136 -1.6830 -1.6830 -1.6372 -1.6372 0.0421 0.0421 0.2976 0.2976 0.9168 0.9168 0.9816 0.9816 1.1141 1.1141 1.2801 1.2801 1.3688 1.3688 1.4559 1.4559 1.5039 1.5039 1.6691 1.6691 1.8051 1.8051 2.1525 2.1525 2.3095 2.3095 2.4207 2.4207 2.5117 2.5117 2.6765 2.6765 2.8555 2.8555 2.9388 2.9388 4.4283 4.4283 4.6957 4.6957 4.7469 4.7469 4.8639 4.8639 4.9539 4.9539 5.1117 5.1117 5.4755 5.4755 5.5396 5.5396 5.7446 5.7446 5.8307 5.8307 10.4188 10.4188 10.4348 10.4348 10.5967 10.5967 10.9717 10.9717 11.1857 11.1857 11.4328 11.4329 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 0.9926 0.9926 0.5475 0.5475 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.5970 ( 22060 PWs) bands (ev): -86.1557 -86.1557 -86.1557 -86.1557 -51.8430 -51.8430 -51.8430 -51.8430 -50.1482 -50.1482 -50.1482 -50.1482 -50.0642 -50.0642 -50.0642 -50.0642 -14.3108 -14.3108 -14.3108 -14.3108 -10.0429 -10.0429 -10.0424 -10.0424 -9.7139 -9.7139 -9.7134 -9.7134 -9.6348 -9.6348 -9.6337 -9.6337 -3.1114 -3.1114 -3.1031 -3.1031 -1.7605 -1.7605 -1.7382 -1.7382 -1.6678 -1.6678 -1.6638 -1.6638 0.2335 0.2335 0.2382 0.2382 0.9874 0.9874 0.9970 0.9970 1.1774 1.1774 1.2282 1.2282 1.4931 1.4931 1.5010 1.5010 1.5837 1.5837 1.5929 1.5929 1.6299 1.6299 1.6478 1.6478 2.5509 2.5509 2.5760 2.5760 2.7029 2.7029 2.7073 2.7073 2.7760 2.7760 2.8000 2.8000 4.7553 4.7553 4.7808 4.7808 4.7903 4.7903 4.7987 4.7987 4.8839 4.8839 4.9040 4.9040 5.5694 5.5694 5.5716 5.5716 5.6483 5.6483 5.6579 5.6579 10.5946 10.5946 10.6199 10.6199 10.8398 10.8398 10.8495 10.8495 11.0709 11.0709 11.0830 11.0830 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 0.1197 0.1197 0.1031 0.1031 0.0004 0.0004 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 the Fermi energy is 5.5422 ev ! total energy = -849.31743432 Ry Harris-Foulkes estimate = -849.31743432 Ry estimated scf accuracy < 2.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -720.92549359 Ry hartree contribution = 392.63326863 Ry xc contribution = -135.58481146 Ry ewald contribution = -385.43918987 Ry smearing contrib. (-TS) = -0.00120803 Ry convergence has been achieved in 11 iterations Writing output data file CsCoCl3.save init_run : 3.10s CPU 3.26s WALL ( 1 calls) electrons : 120.70s CPU 121.67s WALL ( 1 calls) Called by init_run: wfcinit : 2.46s CPU 2.55s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 103.17s CPU 103.92s WALL ( 12 calls) sum_band : 14.25s CPU 14.39s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.08s CPU 0.07s WALL ( 12 calls) newd : 3.31s CPU 3.34s WALL ( 12 calls) mix_rho : 0.06s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.37s WALL ( 300 calls) cegterg : 96.64s CPU 97.27s WALL ( 144 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.09s WALL ( 144 calls) addusdens : 0.44s CPU 0.45s WALL ( 12 calls) Called by *egterg: h_psi : 62.28s CPU 62.93s WALL ( 699 calls) s_psi : 3.86s CPU 3.91s WALL ( 699 calls) g_psi : 0.11s CPU 0.10s WALL ( 543 calls) cdiaghg : 20.40s CPU 20.48s WALL ( 675 calls) cegterg:over : 4.47s CPU 4.40s WALL ( 543 calls) cegterg:upda : 3.33s CPU 3.34s WALL ( 543 calls) cegterg:last : 1.26s CPU 1.27s WALL ( 144 calls) cdiaghg:chol : 0.76s CPU 0.84s WALL ( 675 calls) cdiaghg:inve : 0.66s CPU 0.65s WALL ( 675 calls) cdiaghg:para : 1.49s CPU 1.46s WALL ( 1350 calls) Called by h_psi: h_psi:vloc : 50.56s CPU 51.19s WALL ( 699 calls) h_psi:vnl : 11.59s CPU 11.58s WALL ( 699 calls) add_vuspsi : 6.16s CPU 6.20s WALL ( 699 calls) General routines calbec : 7.44s CPU 7.41s WALL ( 843 calls) fft : 0.14s CPU 0.14s WALL ( 230 calls) fftw : 58.73s CPU 59.55s WALL ( 199048 calls) Parallel routines fft_scatter : 37.54s CPU 38.22s WALL ( 199278 calls) PWSCF : 2m10.93s CPU 2m14.67s WALL This run was terminated on: 6:33:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=