Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 3:12 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 93 60 16 3003 1566 230 Max 94 61 18 3007 1583 233 Sum 6715 4381 1213 216343 113571 16629 bravais-lattice index = 14 lattice parameter (alat) = 17.8163 a.u. unit-cell volume = 2380.7629 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 17.816337 celldm(2)= 1.000000 celldm(3)= 0.486105 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 0.486105 ) 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 2.057168 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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) Mo 14.00 95.94000 Mo( 1.00) Te 6.00 127.60000 Te( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( 0.2430526 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2430526 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.2430526 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.2430526 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.2430526 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.2430526 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.4114336), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8228671), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4114336), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8228671), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4114336), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8228671), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 216343 G-vectors FFT dimensions: ( 100, 100, 50) Smooth grid: 113571 G-vectors FFT dimensions: ( 81, 81, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.08 Mb ( 404, 176) NL pseudopotentials 1.47 Mb ( 202, 476) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 3005) G-vector shells 0.01 Mb ( 1449) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.34 Mb ( 404, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 2.56 Mb ( 476, 2, 176) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 145.98934, renormalised to 146.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 12.7 secs per-process dynamical memory: 86.1 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 24.7 secs total energy = -1232.80923040 Ry Harris-Foulkes estimate = -1243.01540722 Ry estimated scf accuracy < 11.66777999 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-03, avg # of iterations = 5.0 total cpu time spent up to now is 44.6 secs total energy = -1222.63723902 Ry Harris-Foulkes estimate = -1282.23986383 Ry estimated scf accuracy < 278.78506647 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.99E-03, avg # of iterations = 5.3 total cpu time spent up to now is 66.6 secs total energy = -1241.84360062 Ry Harris-Foulkes estimate = -1242.16415989 Ry estimated scf accuracy < 1.21256356 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 76.8 secs total energy = -1241.81426424 Ry Harris-Foulkes estimate = -1241.91505719 Ry estimated scf accuracy < 0.28019079 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 3.6 total cpu time spent up to now is 91.0 secs total energy = -1241.87053406 Ry Harris-Foulkes estimate = -1241.87605288 Ry estimated scf accuracy < 0.01391187 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.53E-06, avg # of iterations = 7.2 total cpu time spent up to now is 108.1 secs total energy = -1241.87402293 Ry Harris-Foulkes estimate = -1241.87479818 Ry estimated scf accuracy < 0.00338130 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.32E-06, avg # of iterations = 3.3 total cpu time spent up to now is 120.7 secs total energy = -1241.87416249 Ry Harris-Foulkes estimate = -1241.87435210 Ry estimated scf accuracy < 0.00070735 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-07, avg # of iterations = 2.6 total cpu time spent up to now is 132.6 secs total energy = -1241.87423865 Ry Harris-Foulkes estimate = -1241.87424741 Ry estimated scf accuracy < 0.00002818 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 4.9 total cpu time spent up to now is 148.6 secs total energy = -1241.87424960 Ry Harris-Foulkes estimate = -1241.87425122 Ry estimated scf accuracy < 0.00000448 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-09, avg # of iterations = 2.3 total cpu time spent up to now is 160.4 secs total energy = -1241.87425045 Ry Harris-Foulkes estimate = -1241.87425055 Ry estimated scf accuracy < 0.00000031 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-10, avg # of iterations = 2.6 total cpu time spent up to now is 173.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14137 PWs) bands (ev): -50.0934 -50.0934 -49.9047 -49.9047 -49.9047 -49.9047 -49.8767 -49.8767 -49.7969 -49.7969 -49.7969 -49.7969 -25.9547 -25.9547 -25.9534 -25.9534 -25.9205 -25.9205 -25.8269 -25.8269 -25.7911 -25.7911 -25.4163 -25.4163 -23.7563 -23.7563 -23.6216 -23.6216 -23.5532 -23.5532 -23.5138 -23.5138 -23.4745 -23.4745 -23.3712 -23.3712 -23.2792 -23.2792 -23.2171 -23.2171 -22.9133 -22.9133 -22.9086 -22.9086 -22.8852 -22.8852 -22.7845 -22.7845 -1.7960 -1.7960 -1.7871 -1.7871 -1.7866 -1.7866 -1.7781 -1.7781 -1.5582 -1.5582 -0.6982 -0.6982 -0.5962 -0.5962 -0.4552 -0.4552 -0.4445 -0.4445 -0.2811 -0.2811 0.3817 0.3817 0.4046 0.4046 0.4076 0.4076 0.4216 0.4216 0.4233 0.4233 0.4856 0.4856 4.0247 4.0247 4.0914 4.0914 5.7763 5.7763 5.9046 5.9046 5.9676 5.9676 6.6950 6.6950 6.7133 6.7133 6.8203 6.8203 6.9771 6.9771 7.2074 7.2074 7.3098 7.3098 7.3363 7.3363 7.3802 7.3802 7.4556 7.4556 7.4613 7.4613 7.7443 7.7443 8.2078 8.2078 8.2852 8.2852 8.3302 8.3302 8.4434 8.4434 8.5400 8.5400 8.6674 8.6674 8.8218 8.8218 9.4978 9.4978 9.5623 9.5623 9.7353 9.7353 9.8202 9.8202 9.8457 9.8457 9.8599 9.8599 9.9243 9.9243 9.9423 9.9423 9.9998 9.9998 10.1727 10.1727 11.4349 11.4349 11.5764 11.5764 11.6936 11.6936 11.8065 11.8065 11.8992 11.8992 12.0020 12.0020 12.6897 12.6897 13.0935 13.0935 13.1150 13.1150 13.2252 13.2252 13.5535 13.5535 13.6079 13.6079 13.6256 13.6256 13.6490 13.6490 13.7383 13.7384 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4114 ( 14149 PWs) bands (ev): -50.0731 -50.0731 -49.8976 -49.8976 -49.8944 -49.8944 -49.8944 -49.8944 -49.8073 -49.8073 -49.8073 -49.8073 -25.9501 -25.9501 -25.9477 -25.9477 -25.8696 -25.8696 -25.8418 -25.8418 -25.8174 -25.8174 -25.4633 -25.4633 -23.7429 -23.7429 -23.6169 -23.6169 -23.6071 -23.6071 -23.5077 -23.5077 -23.4260 -23.4260 -23.3250 -23.3250 -23.2426 -23.2426 -23.2144 -23.2144 -22.9293 -22.9293 -22.9241 -22.9241 -22.8598 -22.8598 -22.8538 -22.8538 -1.7966 -1.7966 -1.7928 -1.7928 -1.7925 -1.7925 -1.7747 -1.7747 -1.3788 -1.3788 -0.5994 -0.5994 -0.5405 -0.5405 -0.4171 -0.4171 -0.4126 -0.4126 -0.3379 -0.3379 0.3935 0.3935 0.4071 0.4071 0.4071 0.4071 0.4404 0.4404 0.4558 0.4558 0.4857 0.4857 4.1344 4.1344 4.3501 4.3501 5.8400 5.8400 6.0065 6.0065 6.1133 6.1133 6.1861 6.1861 6.3020 6.3020 6.4083 6.4083 6.5327 6.5327 7.1205 7.1205 7.1278 7.1278 7.1374 7.1374 7.4010 7.4010 7.5587 7.5587 7.6153 7.6153 7.6178 7.6178 7.8258 7.8258 8.4232 8.4232 8.4379 8.4379 8.4703 8.4703 8.5421 8.5421 8.8733 8.8733 9.1917 9.1917 9.2080 9.2080 9.3793 9.3793 9.4843 9.4843 9.5848 9.5848 9.6383 9.6383 9.7886 9.7886 9.8463 9.8463 9.9894 9.9894 9.9983 9.9983 10.4360 10.4360 11.4188 11.4188 11.6434 11.6434 11.6527 11.6527 11.7884 11.7884 11.8716 11.8716 12.0084 12.0084 12.2001 12.2001 12.2609 12.2609 13.0164 13.0164 13.0506 13.0506 13.0580 13.0580 13.2568 13.2568 13.6428 13.6428 13.6772 13.6772 13.8940 13.8940 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.8229 ( 14258 PWs) bands (ev): -50.0199 -50.0199 -49.9527 -49.9527 -49.8677 -49.8677 -49.8677 -49.8677 -49.8345 -49.8345 -49.8345 -49.8345 -25.9279 -25.9279 -25.9211 -25.9211 -25.8796 -25.8796 -25.8765 -25.8765 -25.7417 -25.7417 -25.5871 -25.5871 -23.7270 -23.7270 -23.6916 -23.6916 -23.5518 -23.5518 -23.4564 -23.4564 -23.4084 -23.4084 -23.3119 -23.3119 -23.2029 -23.2029 -23.0812 -23.0812 -23.0330 -23.0330 -22.9672 -22.9672 -22.9069 -22.9069 -22.8657 -22.8657 -1.8016 -1.8016 -1.8015 -1.8015 -1.7897 -1.7897 -1.7784 -1.7784 -0.9593 -0.9593 -0.5679 -0.5679 -0.4335 -0.4335 -0.4141 -0.4141 -0.3800 -0.3800 -0.3421 -0.3421 0.4093 0.4093 0.4095 0.4095 0.4565 0.4566 0.4728 0.4728 0.4865 0.4865 0.4889 0.4889 4.4468 4.4468 4.6372 4.6372 5.5502 5.5502 5.6076 5.6076 5.6669 5.6669 5.7191 5.7191 6.0425 6.0425 6.0929 6.0929 6.5630 6.5630 7.0405 7.0405 7.0870 7.0870 7.1460 7.1460 7.5260 7.5260 7.7044 7.7044 7.8234 7.8234 8.0065 8.0065 8.1857 8.1857 8.2158 8.2158 8.3191 8.3191 8.4097 8.4097 8.5479 8.5479 8.6517 8.6517 8.7934 8.7934 8.9388 8.9388 8.9918 8.9918 9.0901 9.0901 9.1572 9.1572 9.3298 9.3298 9.3528 9.3528 9.6378 9.6378 9.6852 9.6852 9.7355 9.7355 10.6015 10.6015 11.4974 11.4974 11.9612 11.9612 11.9895 11.9895 12.0332 12.0332 12.2253 12.2253 12.3598 12.3598 12.3931 12.3931 12.4794 12.4794 12.5949 12.5949 12.7214 12.7214 12.8213 12.8213 13.0108 13.0108 13.0343 13.0343 13.4740 13.4740 13.6540 13.6540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14215 PWs) bands (ev): -50.0935 -50.0935 -49.9048 -49.9048 -49.9047 -49.9047 -49.8770 -49.8770 -49.7972 -49.7972 -49.7971 -49.7971 -25.9548 -25.9548 -25.9535 -25.9535 -25.9206 -25.9206 -25.8269 -25.8269 -25.7911 -25.7911 -25.4164 -25.4164 -23.7563 -23.7563 -23.6217 -23.6217 -23.5532 -23.5532 -23.5138 -23.5138 -23.4746 -23.4746 -23.3714 -23.3714 -23.2792 -23.2792 -23.2171 -23.2171 -22.9134 -22.9134 -22.9086 -22.9086 -22.8853 -22.8853 -22.7845 -22.7845 -1.7939 -1.7939 -1.7876 -1.7876 -1.7851 -1.7851 -1.7800 -1.7800 -1.4080 -1.4080 -0.9339 -0.9339 -0.7641 -0.7641 -0.4135 -0.4135 -0.3692 -0.3692 -0.2046 -0.2046 0.3826 0.3826 0.3925 0.3925 0.4046 0.4046 0.4228 0.4228 0.4569 0.4569 0.4930 0.4930 4.2039 4.2039 4.3851 4.3851 5.7534 5.7534 5.9409 5.9409 6.0164 6.0164 6.0927 6.0927 6.3410 6.3410 6.7277 6.7277 7.0019 7.0019 7.1620 7.1620 7.1782 7.1782 7.3097 7.3097 7.3620 7.3620 7.3874 7.3874 7.4630 7.4630 7.6599 7.6599 8.0191 8.0191 8.3037 8.3037 8.5398 8.5398 8.6251 8.6251 8.7754 8.7754 8.8157 8.8157 8.8555 8.8555 9.5949 9.5949 9.6231 9.6231 9.7350 9.7350 9.8591 9.8591 9.9047 9.9047 9.9430 9.9430 10.0013 10.0013 10.1024 10.1024 10.2382 10.2382 10.4067 10.4067 11.3890 11.3890 11.4795 11.4795 11.7789 11.7789 11.8549 11.8549 12.0038 12.0038 12.1421 12.1421 12.4534 12.4534 12.7074 12.7074 12.8744 12.8744 12.9770 12.9770 13.1248 13.1248 13.2347 13.2347 13.4254 13.4254 13.5420 13.5420 13.6298 13.6298 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.4114 ( 14220 PWs) bands (ev): -50.0733 -50.0733 -49.8979 -49.8979 -49.8945 -49.8945 -49.8945 -49.8945 -49.8075 -49.8075 -49.8075 -49.8075 -25.9502 -25.9502 -25.9478 -25.9478 -25.8697 -25.8697 -25.8419 -25.8419 -25.8175 -25.8175 -25.4633 -25.4633 -23.7430 -23.7430 -23.6170 -23.6170 -23.6071 -23.6071 -23.5077 -23.5077 -23.4260 -23.4260 -23.3250 -23.3250 -23.2427 -23.2427 -23.2144 -23.2144 -22.9294 -22.9294 -22.9241 -22.9241 -22.8598 -22.8598 -22.8538 -22.8538 -1.8008 -1.8008 -1.7934 -1.7934 -1.7883 -1.7883 -1.7755 -1.7755 -1.2391 -1.2391 -0.8108 -0.8108 -0.6678 -0.6678 -0.4138 -0.4138 -0.3705 -0.3705 -0.2258 -0.2258 0.3917 0.3917 0.3985 0.3985 0.4112 0.4112 0.4334 0.4334 0.4656 0.4656 0.4995 0.4995 4.2741 4.2741 4.5593 4.5593 5.7845 5.7845 6.0345 6.0345 6.0676 6.0676 6.1946 6.1946 6.2971 6.2971 6.4194 6.4194 6.5906 6.5906 6.6741 6.6741 6.8440 6.8440 7.0600 7.0600 7.3720 7.3720 7.4681 7.4681 7.6103 7.6103 7.6827 7.6827 7.9604 7.9604 8.2262 8.2262 8.4680 8.4680 8.5424 8.5424 8.7818 8.7818 8.9318 8.9318 9.2443 9.2443 9.2816 9.2816 9.3311 9.3311 9.4875 9.4875 9.5420 9.5420 9.6417 9.6417 9.7732 9.7732 9.9032 9.9032 9.9618 9.9618 10.1652 10.1652 10.3180 10.3180 11.5081 11.5081 11.6169 11.6169 11.7699 11.7700 11.8343 11.8343 12.0790 12.0790 12.2069 12.2069 12.3543 12.3543 12.4189 12.4189 12.6556 12.6556 12.8218 12.8218 13.1632 13.1632 13.3491 13.3491 13.5362 13.5362 13.6526 13.6526 13.8260 13.8260 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.8229 ( 14210 PWs) bands (ev): -50.0197 -50.0197 -49.9526 -49.9526 -49.8676 -49.8676 -49.8676 -49.8676 -49.8344 -49.8344 -49.8343 -49.8343 -25.9279 -25.9279 -25.9210 -25.9210 -25.8795 -25.8795 -25.8765 -25.8765 -25.7417 -25.7417 -25.5870 -25.5870 -23.7270 -23.7270 -23.6915 -23.6915 -23.5517 -23.5517 -23.4564 -23.4564 -23.4083 -23.4083 -23.3118 -23.3118 -23.2029 -23.2029 -23.0812 -23.0812 -23.0329 -23.0329 -22.9672 -22.9672 -22.9068 -22.9068 -22.8656 -22.8656 -1.8059 -1.8059 -1.8039 -1.8039 -1.7867 -1.7867 -1.7775 -1.7775 -0.8644 -0.8644 -0.5745 -0.5745 -0.5410 -0.5410 -0.4446 -0.4446 -0.3611 -0.3611 -0.3100 -0.3100 0.4023 0.4023 0.4084 0.4084 0.4389 0.4389 0.4579 0.4579 0.4743 0.4743 0.5069 0.5069 4.4017 4.4017 4.5947 4.5947 5.6159 5.6159 5.6942 5.6942 5.8067 5.8067 6.0413 6.0413 6.1728 6.1728 6.3737 6.3737 6.5806 6.5806 6.6311 6.6311 6.9852 6.9852 7.1155 7.1155 7.3614 7.3614 7.4599 7.4599 7.7378 7.7378 7.8898 7.8898 8.0215 8.0215 8.1414 8.1414 8.2890 8.2890 8.4415 8.4415 8.5533 8.5533 8.7369 8.7369 8.8217 8.8217 8.8971 8.8971 8.9739 8.9739 9.0348 9.0348 9.1282 9.1282 9.3092 9.3092 9.3921 9.3921 9.5848 9.5848 9.7093 9.7093 9.7519 9.7519 10.7452 10.7452 11.7388 11.7388 11.8529 11.8529 11.9945 11.9945 12.0542 12.0542 12.2301 12.2301 12.2787 12.2787 12.3738 12.3738 12.4091 12.4091 12.5753 12.5753 12.8197 12.8197 12.9076 12.9076 13.1179 13.1179 13.1997 13.1997 13.5073 13.5073 13.7838 13.7838 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 14244 PWs) bands (ev): -50.0935 -50.0935 -49.9048 -49.9048 -49.9048 -49.9048 -49.8769 -49.8769 -49.7973 -49.7973 -49.7973 -49.7973 -25.9548 -25.9548 -25.9535 -25.9535 -25.9206 -25.9206 -25.8270 -25.8270 -25.7911 -25.7911 -25.4164 -25.4164 -23.7564 -23.7564 -23.6217 -23.6217 -23.5533 -23.5533 -23.5139 -23.5139 -23.4746 -23.4746 -23.3714 -23.3714 -23.2792 -23.2792 -23.2171 -23.2171 -22.9133 -22.9133 -22.9086 -22.9086 -22.8853 -22.8853 -22.7845 -22.7845 -1.7899 -1.7899 -1.7896 -1.7896 -1.7861 -1.7861 -1.7804 -1.7804 -1.2610 -1.2610 -0.9888 -0.9888 -0.9767 -0.9767 -0.4026 -0.4026 -0.2906 -0.2906 -0.2025 -0.2025 0.3839 0.3839 0.3874 0.3874 0.4040 0.4040 0.4281 0.4281 0.4705 0.4705 0.4939 0.4939 4.4150 4.4150 4.4447 4.4447 5.4352 5.4352 6.0053 6.0053 6.1873 6.1873 6.2441 6.2441 6.3450 6.3450 6.6865 6.6865 6.6940 6.6940 6.8047 6.8047 7.1735 7.1735 7.1897 7.1897 7.2087 7.2087 7.4194 7.4194 7.4436 7.4436 7.8031 7.8031 8.0256 8.0256 8.2678 8.2678 8.6065 8.6065 8.6924 8.6924 8.8594 8.8594 8.8677 8.8677 8.9704 8.9704 9.6226 9.6226 9.7269 9.7269 9.7696 9.7696 9.8602 9.8602 9.9424 9.9424 9.9692 9.9692 10.0279 10.0279 10.2507 10.2507 10.3620 10.3620 10.4615 10.4615 11.4309 11.4309 11.4410 11.4410 11.8401 11.8401 11.8937 11.8937 12.1071 12.1071 12.2068 12.2068 12.2845 12.2845 12.5116 12.5116 12.6364 12.6364 12.7531 12.7531 13.1400 13.1400 13.1467 13.1467 13.2470 13.2470 13.4871 13.4871 13.5764 13.5764 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4114 ( 14220 PWs) bands (ev): -50.0733 -50.0733 -49.8979 -49.8979 -49.8945 -49.8945 -49.8945 -49.8945 -49.8075 -49.8075 -49.8075 -49.8075 -25.9502 -25.9502 -25.9477 -25.9477 -25.8697 -25.8697 -25.8419 -25.8419 -25.8175 -25.8175 -25.4633 -25.4633 -23.7430 -23.7430 -23.6170 -23.6170 -23.6071 -23.6071 -23.5077 -23.5077 -23.4260 -23.4260 -23.3251 -23.3250 -23.2427 -23.2427 -23.2144 -23.2144 -22.9294 -22.9294 -22.9241 -22.9241 -22.8598 -22.8598 -22.8539 -22.8538 -1.8030 -1.8030 -1.7925 -1.7925 -1.7872 -1.7872 -1.7758 -1.7758 -1.1078 -1.1078 -0.8594 -0.8594 -0.8429 -0.8429 -0.4407 -0.4407 -0.2786 -0.2786 -0.2201 -0.2201 0.3915 0.3915 0.3973 0.3973 0.4083 0.4083 0.4339 0.4339 0.4872 0.4872 0.4892 0.4892 4.4882 4.4883 4.5118 4.5118 5.5713 5.5713 6.0642 6.0642 6.1215 6.1215 6.2098 6.2098 6.4353 6.4353 6.6113 6.6113 6.6157 6.6157 6.7827 6.7827 6.8831 6.8831 6.9301 6.9301 6.9780 6.9780 7.2131 7.2131 7.2237 7.2237 7.6531 7.6531 8.2438 8.2438 8.3144 8.3144 8.5024 8.5024 8.7470 8.7470 8.7777 8.7777 8.8804 8.8804 9.2581 9.2581 9.2779 9.2779 9.3370 9.3370 9.4692 9.4692 9.5863 9.5863 9.6690 9.6690 9.7999 9.7999 9.8263 9.8263 10.0642 10.0642 10.1452 10.1452 10.2775 10.2775 11.6521 11.6521 11.6703 11.6703 11.8415 11.8415 11.8426 11.8426 12.1461 12.1461 12.2269 12.2269 12.2419 12.2419 12.5079 12.5079 12.6458 12.6458 12.8155 12.8155 13.1030 13.1030 13.2548 13.2548 13.4857 13.4857 13.6125 13.6125 13.8195 13.8196 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.8229 ( 14229 PWs) bands (ev): -50.0197 -50.0197 -49.9526 -49.9526 -49.8677 -49.8677 -49.8677 -49.8677 -49.8344 -49.8344 -49.8344 -49.8344 -25.9279 -25.9279 -25.9210 -25.9210 -25.8796 -25.8796 -25.8765 -25.8765 -25.7417 -25.7417 -25.5870 -25.5870 -23.7270 -23.7270 -23.6916 -23.6916 -23.5517 -23.5517 -23.4564 -23.4564 -23.4083 -23.4083 -23.3119 -23.3119 -23.2029 -23.2029 -23.0812 -23.0812 -23.0329 -23.0329 -22.9672 -22.9672 -22.9068 -22.9068 -22.8657 -22.8657 -1.8107 -1.8107 -1.8014 -1.8014 -1.7870 -1.7870 -1.7763 -1.7763 -0.7943 -0.7943 -0.5806 -0.5806 -0.5488 -0.5488 -0.5361 -0.5361 -0.3211 -0.3211 -0.3158 -0.3158 0.3967 0.3967 0.4197 0.4197 0.4212 0.4212 0.4603 0.4603 0.4708 0.4708 0.5040 0.5040 4.4773 4.4773 4.4871 4.4871 5.7076 5.7076 5.7485 5.7485 5.8541 5.8541 6.0586 6.0586 6.3500 6.3500 6.3885 6.3885 6.4740 6.4740 6.7560 6.7560 6.9717 6.9717 7.1478 7.1478 7.3765 7.3765 7.4200 7.4200 7.4528 7.4528 7.7528 7.7528 7.9240 7.9240 8.0368 8.0368 8.2359 8.2359 8.4905 8.4905 8.6121 8.6121 8.6631 8.6631 8.8394 8.8394 8.9227 8.9227 8.9613 8.9613 9.0462 9.0462 9.1994 9.1994 9.2147 9.2147 9.4390 9.4390 9.5332 9.5332 9.7291 9.7291 9.7523 9.7523 10.7461 10.7461 11.7748 11.7748 11.8020 11.8020 11.9512 11.9512 12.1675 12.1675 12.2262 12.2262 12.2322 12.2322 12.4031 12.4031 12.4295 12.4295 12.5782 12.5782 13.0061 13.0061 13.1118 13.1118 13.2840 13.2840 13.3081 13.3081 13.5725 13.5725 13.7327 13.7327 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.0756 ev ! total energy = -1241.87425051 Ry Harris-Foulkes estimate = -1241.87425051 Ry estimated scf accuracy < 7.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -899.71659343 Ry hartree contribution = 515.95778593 Ry xc contribution = -281.69537088 Ry ewald contribution = -576.42007213 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TlxTeMox3.save init_run : 4.80s CPU 6.93s WALL ( 1 calls) electrons : 159.78s CPU 160.89s WALL ( 1 calls) Called by init_run: wfcinit : 4.12s CPU 4.18s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 137.99s CPU 138.84s WALL ( 11 calls) sum_band : 18.92s CPU 19.12s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.14s CPU 0.14s WALL ( 12 calls) newd : 2.67s CPU 2.72s WALL ( 12 calls) mix_rho : 0.13s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 207 calls) cegterg : 135.02s CPU 135.85s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.72s CPU 1.77s WALL ( 99 calls) addusdens : 1.42s CPU 1.44s WALL ( 11 calls) Called by *egterg: h_psi : 85.05s CPU 85.75s WALL ( 477 calls) s_psi : 7.84s CPU 7.84s WALL ( 477 calls) g_psi : 0.10s CPU 0.08s WALL ( 369 calls) cdiaghg : 33.44s CPU 33.56s WALL ( 468 calls) cegterg:over : 5.21s CPU 5.25s WALL ( 369 calls) cegterg:upda : 3.36s CPU 3.34s WALL ( 369 calls) cegterg:last : 1.23s CPU 1.23s WALL ( 99 calls) cdiaghg:chol : 1.42s CPU 1.38s WALL ( 468 calls) cdiaghg:inve : 1.20s CPU 1.22s WALL ( 468 calls) cdiaghg:para : 2.56s CPU 2.54s WALL ( 936 calls) Called by h_psi: h_psi:vloc : 72.28s CPU 72.99s WALL ( 477 calls) h_psi:vnl : 12.64s CPU 12.66s WALL ( 477 calls) add_vuspsi : 6.64s CPU 6.63s WALL ( 477 calls) General routines calbec : 8.20s CPU 8.22s WALL ( 576 calls) fft : 0.51s CPU 0.50s WALL ( 356 calls) ffts : 0.08s CPU 0.09s WALL ( 92 calls) fftw : 82.76s CPU 83.51s WALL ( 230832 calls) interpolate : 0.23s CPU 0.23s WALL ( 92 calls) Parallel routines fft_scatter : 54.39s CPU 54.79s WALL ( 231280 calls) PWSCF : 2m52.78s CPU 3m 0.38s WALL This run was terminated on: 7: 6:12 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=