Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7: 3:11 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 61 16 3015 1579 230 Max 94 62 18 3020 1591 233 Sum 6727 4405 1213 217207 114123 16629 bravais-lattice index = 14 lattice parameter (alat) = 17.8390 a.u. unit-cell volume = 2390.4728 (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)= 17.839013 celldm(2)= 1.000000 celldm(3)= 0.486229 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 0.486229 ) 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 2.056645 ) 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 ) ( 0.2431144 ) 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 ) ( 0.2431144 ) 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 ) ( 0.2431144 ) 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 ) ( 0.2431144 ) 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 ) ( 0.2431144 ) 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 ) ( 0.2431144 ) 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 0.4113290), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8226580), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4113290), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8226580), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4113290), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8226580), 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: 217207 G-vectors FFT dimensions: ( 100, 100, 50) Smooth grid: 114123 G-vectors FFT dimensions: ( 81, 81, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 412, 176) NL pseudopotentials 1.50 Mb ( 206, 476) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 3017) G-vector shells 0.01 Mb ( 1411) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.43 Mb ( 412, 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 13.5 secs per-process dynamical memory: 86.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.7 total cpu time spent up to now is 25.8 secs total energy = -1231.43247305 Ry Harris-Foulkes estimate = -1242.74338139 Ry estimated scf accuracy < 12.90340820 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-03, avg # of iterations = 5.2 total cpu time spent up to now is 45.6 secs total energy = -1221.81310472 Ry Harris-Foulkes estimate = -1285.73888316 Ry estimated scf accuracy < 293.30400009 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-03, avg # of iterations = 5.3 total cpu time spent up to now is 67.0 secs total energy = -1241.48870838 Ry Harris-Foulkes estimate = -1241.81354390 Ry estimated scf accuracy < 1.44320589 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.88E-04, avg # of iterations = 2.0 total cpu time spent up to now is 77.0 secs total energy = -1241.46016599 Ry Harris-Foulkes estimate = -1241.56719737 Ry estimated scf accuracy < 0.37121429 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.54E-04, avg # of iterations = 3.7 total cpu time spent up to now is 90.3 secs total energy = -1241.52181443 Ry Harris-Foulkes estimate = -1241.52826918 Ry estimated scf accuracy < 0.01667943 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 5.9 total cpu time spent up to now is 106.1 secs total energy = -1241.52628958 Ry Harris-Foulkes estimate = -1241.52689396 Ry estimated scf accuracy < 0.00351833 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-06, avg # of iterations = 2.4 total cpu time spent up to now is 117.1 secs total energy = -1241.52638254 Ry Harris-Foulkes estimate = -1241.52659185 Ry estimated scf accuracy < 0.00094593 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-07, avg # of iterations = 2.9 total cpu time spent up to now is 128.2 secs total energy = -1241.52644859 Ry Harris-Foulkes estimate = -1241.52646973 Ry estimated scf accuracy < 0.00007515 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 5.9 total cpu time spent up to now is 144.0 secs total energy = -1241.52647246 Ry Harris-Foulkes estimate = -1241.52647567 Ry estimated scf accuracy < 0.00000964 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 155.9 secs total energy = -1241.52647431 Ry Harris-Foulkes estimate = -1241.52647459 Ry estimated scf accuracy < 0.00000107 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-10, avg # of iterations = 2.4 total cpu time spent up to now is 168.1 secs total energy = -1241.52647445 Ry Harris-Foulkes estimate = -1241.52647446 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-11, avg # of iterations = 4.9 total cpu time spent up to now is 185.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14197 PWs) bands (ev): -49.9990 -49.9990 -49.8147 -49.8147 -49.8147 -49.8147 -49.7865 -49.7865 -49.7091 -49.7091 -49.7091 -49.7091 -25.8650 -25.8650 -25.8626 -25.8626 -25.8299 -25.8299 -25.7385 -25.7385 -25.7009 -25.7009 -25.3336 -25.3336 -23.6583 -23.6583 -23.5341 -23.5341 -23.4630 -23.4630 -23.4263 -23.4263 -23.3830 -23.3830 -23.2790 -23.2790 -23.1990 -23.1990 -23.1299 -23.1299 -22.8337 -22.8337 -22.8243 -22.8243 -22.8103 -22.8103 -22.7086 -22.7086 -2.6235 -2.6235 -2.6020 -2.6020 -2.5292 -2.5292 -2.3787 -2.3787 -1.8183 -1.8183 -1.4353 -1.4353 -1.3069 -1.3069 -1.0266 -1.0266 -0.7730 -0.7730 -0.6837 -0.6837 -0.0511 -0.0511 0.0132 0.0132 0.0171 0.0171 0.1265 0.1265 0.1940 0.1940 0.1995 0.1995 3.2219 3.2219 3.2717 3.2717 5.6179 5.6179 5.7881 5.7881 5.9463 5.9463 6.2131 6.2131 6.2601 6.2601 6.8154 6.8154 7.0812 7.0812 7.2190 7.2190 7.2761 7.2761 7.3159 7.3159 7.3702 7.3702 7.4244 7.4244 7.4377 7.4377 7.5782 7.5782 8.0875 8.0875 8.2146 8.2146 8.4080 8.4080 8.4605 8.4605 8.4999 8.4999 8.6206 8.6206 9.3348 9.3348 9.4226 9.4226 9.6267 9.6267 9.6797 9.6797 9.8044 9.8044 9.9008 9.9008 9.9326 9.9326 9.9907 9.9907 10.0162 10.0162 10.0188 10.0188 11.1439 11.1439 11.3026 11.3026 11.3194 11.3194 11.9813 11.9813 12.0293 12.0293 12.1094 12.1094 12.1510 12.1510 12.4957 12.4957 12.8519 12.8519 13.0336 13.0336 13.1283 13.1283 13.5191 13.5191 13.5830 13.5830 13.6331 13.6331 13.6448 13.6448 13.7010 13.7010 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 0.7448 0.7448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4113 ( 14209 PWs) bands (ev): -49.9792 -49.9792 -49.8070 -49.8070 -49.8047 -49.8047 -49.8047 -49.8047 -49.7192 -49.7192 -49.7192 -49.7192 -25.8590 -25.8590 -25.8580 -25.8580 -25.7797 -25.7797 -25.7532 -25.7532 -25.7270 -25.7270 -25.3798 -25.3798 -23.6464 -23.6464 -23.5287 -23.5287 -23.5181 -23.5181 -23.4186 -23.4186 -23.3349 -23.3349 -23.2359 -23.2359 -23.1558 -23.1558 -23.1322 -23.1322 -22.8514 -22.8514 -22.8416 -22.8416 -22.7826 -22.7826 -22.7756 -22.7756 -2.6168 -2.6168 -2.6003 -2.6003 -2.4923 -2.4923 -2.3837 -2.3837 -1.7196 -1.7196 -1.3860 -1.3860 -1.2895 -1.2895 -1.0763 -1.0763 -0.7240 -0.7240 -0.6542 -0.6542 -0.0268 -0.0268 0.0156 0.0156 0.0384 0.0384 0.1204 0.1204 0.2257 0.2257 0.2282 0.2282 3.3567 3.3567 3.3893 3.3893 5.6710 5.6710 5.8465 5.8465 5.8511 5.8511 5.9126 5.9126 6.3498 6.3498 6.5713 6.5713 6.7984 6.7984 7.0740 7.0740 7.0753 7.0753 7.1342 7.1342 7.3162 7.3162 7.3635 7.3635 7.3857 7.3857 7.5543 7.5543 7.7015 7.7015 8.3718 8.3718 8.4252 8.4252 8.5998 8.5998 8.8471 8.8471 8.9073 8.9073 9.2353 9.2353 9.2440 9.2440 9.4938 9.4938 9.4949 9.4949 9.6566 9.6566 9.7649 9.7649 9.7774 9.7774 9.8490 9.8490 9.8996 9.8996 9.9551 9.9551 11.1275 11.1275 11.6201 11.6201 11.6658 11.6658 11.6868 11.6868 11.8194 11.8194 12.0044 12.0044 12.1351 12.1351 12.1500 12.1500 12.1850 12.1850 12.8033 12.8033 12.8463 12.8463 13.0933 13.0933 13.5135 13.5135 13.7210 13.7210 13.7656 13.7656 13.7893 13.7893 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 0.9065 0.9065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8227 ( 14306 PWs) bands (ev): -49.9269 -49.9269 -49.8611 -49.8611 -49.7784 -49.7784 -49.7784 -49.7784 -49.7459 -49.7459 -49.7459 -49.7459 -25.8365 -25.8365 -25.8316 -25.8316 -25.7905 -25.7905 -25.7854 -25.7854 -25.6538 -25.6538 -25.5015 -25.5015 -23.6353 -23.6353 -23.6019 -23.6019 -23.4596 -23.4596 -23.3637 -23.3637 -23.3212 -23.3212 -23.2255 -23.2255 -23.1195 -23.1195 -22.9974 -22.9974 -22.9547 -22.9547 -22.8825 -22.8825 -22.8287 -22.8287 -22.7877 -22.7877 -2.6049 -2.6049 -2.5991 -2.5991 -2.4351 -2.4351 -2.4003 -2.4003 -1.4740 -1.4740 -1.2976 -1.2976 -1.2747 -1.2747 -1.2192 -1.2192 -0.6393 -0.6393 -0.6127 -0.6127 0.0354 0.0354 0.0461 0.0461 0.0613 0.0613 0.0950 0.0950 0.2801 0.2801 0.2818 0.2818 3.5725 3.5725 3.6418 3.6418 5.4299 5.4299 5.5051 5.5051 5.5604 5.5604 5.6586 5.6586 5.9736 5.9736 6.1654 6.1654 6.8927 6.8927 6.9120 6.9120 7.1790 7.1790 7.2827 7.2827 7.3028 7.3028 7.3436 7.3436 7.5325 7.5325 7.9043 7.9043 8.1278 8.1278 8.4092 8.4092 8.6230 8.6230 8.6703 8.6703 8.7333 8.7333 8.7968 8.7968 8.8566 8.8566 8.9350 8.9350 9.0526 9.0526 9.1137 9.1137 9.3276 9.3276 9.3363 9.3363 9.4911 9.4911 9.5386 9.5386 9.5493 9.5493 9.6753 9.6753 11.0917 11.0917 11.1767 11.1767 11.9513 11.9513 12.0237 12.0237 12.0748 12.0748 12.2462 12.2462 12.3410 12.3410 12.4334 12.4334 12.4730 12.4730 12.4798 12.4798 12.6218 12.6218 12.6605 12.6605 12.6624 12.6624 13.2245 13.2245 13.6171 13.6171 13.8207 13.8317 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 0.9926 0.9926 0.2072 0.2072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14275 PWs) bands (ev): -49.9992 -49.9992 -49.8149 -49.8149 -49.8147 -49.8147 -49.7868 -49.7868 -49.7094 -49.7094 -49.7092 -49.7092 -25.8651 -25.8651 -25.8627 -25.8627 -25.8300 -25.8300 -25.7385 -25.7385 -25.7010 -25.7010 -25.3337 -25.3337 -23.6584 -23.6584 -23.5342 -23.5342 -23.4630 -23.4630 -23.4263 -23.4263 -23.3831 -23.3831 -23.2791 -23.2791 -23.1990 -23.1990 -23.1300 -23.1300 -22.8338 -22.8338 -22.8243 -22.8243 -22.8104 -22.8104 -22.7087 -22.7087 -2.6317 -2.6317 -2.6116 -2.6116 -2.4634 -2.4634 -2.3904 -2.3904 -1.7334 -1.7334 -1.4645 -1.4645 -1.3814 -1.3814 -1.1154 -1.1154 -0.7595 -0.7595 -0.7225 -0.7225 -0.0735 -0.0735 -0.0271 -0.0271 0.0035 0.0035 0.1278 0.1278 0.2225 0.2225 0.2743 0.2743 3.4967 3.4967 3.5226 3.5226 5.4337 5.4337 5.6915 5.6915 5.7788 5.7788 6.0138 6.0138 6.1788 6.1788 6.6005 6.6005 6.9971 6.9971 7.1269 7.1269 7.2137 7.2137 7.2592 7.2592 7.3103 7.3103 7.3425 7.3425 7.4313 7.4313 7.4738 7.4738 8.2369 8.2369 8.4309 8.4309 8.5213 8.5213 8.6550 8.6550 8.7661 8.7661 8.8510 8.8510 8.9899 8.9899 9.4479 9.4479 9.5704 9.5704 9.7282 9.7282 9.8010 9.8010 9.9344 9.9344 10.0115 10.0115 10.0165 10.0165 10.2394 10.2394 10.4972 10.4972 10.8663 10.8663 11.2257 11.2257 11.6046 11.6046 11.9005 11.9005 12.0426 12.0426 12.1970 12.1970 12.3703 12.3703 12.4261 12.4261 12.6461 12.6461 12.8762 12.8762 12.9864 12.9864 13.1952 13.1952 13.3680 13.3680 13.4582 13.4582 13.6019 13.6019 13.7553 13.7553 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 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4113 ( 14282 PWs) bands (ev): -49.9793 -49.9793 -49.8073 -49.8073 -49.8048 -49.8048 -49.8047 -49.8047 -49.7194 -49.7194 -49.7194 -49.7194 -25.8591 -25.8591 -25.8581 -25.8581 -25.7799 -25.7799 -25.7533 -25.7533 -25.7270 -25.7270 -25.3798 -25.3798 -23.6465 -23.6465 -23.5287 -23.5287 -23.5181 -23.5181 -23.4186 -23.4186 -23.3349 -23.3349 -23.2360 -23.2360 -23.1559 -23.1559 -23.1322 -23.1322 -22.8514 -22.8514 -22.8417 -22.8417 -22.7827 -22.7827 -22.7757 -22.7757 -2.6225 -2.6225 -2.6080 -2.6080 -2.4457 -2.4457 -2.3915 -2.3915 -1.6346 -1.6346 -1.4057 -1.4057 -1.3433 -1.3433 -1.1215 -1.1215 -0.7323 -0.7323 -0.7067 -0.7067 -0.0631 -0.0631 -0.0086 -0.0086 0.0314 0.0314 0.1353 0.1353 0.2178 0.2178 0.2771 0.2771 3.5818 3.5818 3.6397 3.6397 5.5039 5.5039 5.7500 5.7500 5.8137 5.8137 6.1569 6.1569 6.2911 6.2911 6.4817 6.4817 6.5952 6.5952 6.7143 6.7143 6.8227 6.8227 6.9664 6.9664 7.2268 7.2268 7.3965 7.3965 7.5055 7.5055 7.6250 7.6250 7.7660 7.7660 8.2792 8.2792 8.4741 8.4741 8.7479 8.7479 8.9230 8.9230 9.1567 9.1567 9.2259 9.2259 9.2911 9.2911 9.3411 9.3411 9.4403 9.4403 9.5857 9.5857 9.6720 9.6720 9.7790 9.7790 9.8775 9.8775 10.0787 10.0787 10.5501 10.5501 10.8513 10.8513 11.4312 11.4313 11.6736 11.6736 11.7615 11.7615 12.0076 12.0076 12.0650 12.0650 12.2007 12.2007 12.3504 12.3504 12.5431 12.5431 12.7508 12.7508 12.8413 12.8413 13.0713 13.0713 13.3017 13.3017 13.5081 13.5081 13.7768 13.7768 13.9096 13.9097 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 0.8227 ( 14278 PWs) bands (ev): -49.9267 -49.9267 -49.8609 -49.8609 -49.7784 -49.7784 -49.7784 -49.7784 -49.7458 -49.7458 -49.7457 -49.7457 -25.8365 -25.8365 -25.8315 -25.8315 -25.7905 -25.7905 -25.7854 -25.7854 -25.6537 -25.6537 -25.5014 -25.5014 -23.6353 -23.6353 -23.6019 -23.6019 -23.4595 -23.4595 -23.3637 -23.3637 -23.3211 -23.3211 -23.2255 -23.2255 -23.1195 -23.1195 -22.9974 -22.9974 -22.9547 -22.9547 -22.8825 -22.8825 -22.8286 -22.8286 -22.7877 -22.7877 -2.6088 -2.6088 -2.6039 -2.6039 -2.4162 -2.4162 -2.3981 -2.3981 -1.4232 -1.4232 -1.3247 -1.3247 -1.2708 -1.2708 -1.1757 -1.1757 -0.6830 -0.6830 -0.6710 -0.6710 -0.0223 -0.0223 0.0150 0.0150 0.0935 0.0935 0.1352 0.1352 0.2281 0.2281 0.2659 0.2659 3.7619 3.7619 3.8139 3.8139 5.4869 5.4869 5.5936 5.5936 5.7355 5.7355 5.9485 5.9485 5.9846 5.9846 6.2090 6.2090 6.4474 6.4474 6.5342 6.5342 6.7577 6.7577 6.9321 6.9321 7.3844 7.3844 7.5852 7.5852 7.6929 7.6929 7.7737 7.7737 8.0113 8.0113 8.1539 8.1539 8.3278 8.3278 8.6036 8.6036 8.6521 8.6521 8.8269 8.8269 8.8911 8.8911 8.9694 8.9694 8.9938 8.9938 9.0513 9.0513 9.2800 9.2800 9.3331 9.3331 9.3683 9.3683 9.6040 9.6040 10.1727 10.1727 10.4569 10.4569 10.9905 10.9905 11.4678 11.4678 11.7708 11.7708 12.0380 12.0380 12.1208 12.1208 12.2303 12.2303 12.2844 12.2844 12.4121 12.4121 12.4527 12.4527 12.5298 12.5298 12.7128 12.7128 12.8314 12.8314 12.9762 12.9762 13.1378 13.1378 13.3702 13.3702 13.8379 13.8379 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 ( 14280 PWs) bands (ev): -49.9991 -49.9991 -49.8148 -49.8148 -49.8148 -49.8148 -49.7867 -49.7867 -49.7094 -49.7094 -49.7094 -49.7094 -25.8652 -25.8652 -25.8627 -25.8627 -25.8299 -25.8299 -25.7385 -25.7385 -25.7010 -25.7010 -25.3337 -25.3337 -23.6584 -23.6584 -23.5342 -23.5342 -23.4631 -23.4631 -23.4264 -23.4264 -23.3831 -23.3831 -23.2791 -23.2791 -23.1990 -23.1990 -23.1300 -23.1300 -22.8337 -22.8337 -22.8243 -22.8243 -22.8103 -22.8103 -22.7087 -22.7087 -2.6337 -2.6337 -2.6151 -2.6151 -2.4164 -2.4164 -2.4133 -2.4133 -1.6353 -1.6353 -1.5339 -1.5339 -1.4114 -1.4114 -1.1574 -1.1574 -0.8709 -0.8709 -0.6321 -0.6321 -0.0914 -0.0914 -0.0270 -0.0270 0.0033 0.0033 0.1458 0.1458 0.2112 0.2112 0.3018 0.3018 3.6428 3.6428 3.6704 3.6704 5.1253 5.1253 5.7879 5.7879 5.9776 5.9776 5.9856 5.9856 6.1497 6.1497 6.6074 6.6074 6.6409 6.6409 6.6797 6.6797 7.1220 7.1220 7.1455 7.1455 7.2621 7.2621 7.4132 7.4132 7.4358 7.4358 7.9514 7.9514 8.0391 8.0391 8.2997 8.2997 8.6549 8.6549 8.8444 8.8444 8.9332 8.9332 8.9788 8.9788 9.0848 9.0848 9.4327 9.4327 9.7148 9.7148 9.7709 9.7709 9.8624 9.8624 9.9066 9.9066 9.9392 9.9392 10.0141 10.0141 10.2204 10.2204 10.6346 10.6346 10.7775 10.7775 11.5080 11.5080 11.5454 11.5454 11.9973 11.9973 12.0367 12.0367 12.1454 12.1454 12.3085 12.3085 12.3475 12.3475 12.4525 12.4525 12.5392 12.5392 12.8404 12.8404 13.1281 13.1281 13.1902 13.1902 13.6317 13.6318 13.7451 13.7451 13.8583 13.8586 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 0.4113 ( 14268 PWs) bands (ev): -49.9792 -49.9792 -49.8073 -49.8073 -49.8048 -49.8048 -49.8047 -49.8047 -49.7194 -49.7194 -49.7194 -49.7194 -25.8591 -25.8591 -25.8581 -25.8581 -25.7798 -25.7798 -25.7533 -25.7533 -25.7270 -25.7270 -25.3798 -25.3798 -23.6465 -23.6464 -23.5287 -23.5287 -23.5181 -23.5181 -23.4186 -23.4186 -23.3349 -23.3349 -23.2360 -23.2360 -23.1559 -23.1559 -23.1322 -23.1322 -22.8514 -22.8514 -22.8416 -22.8416 -22.7827 -22.7827 -22.7756 -22.7756 -2.6260 -2.6260 -2.6094 -2.6094 -2.4108 -2.4108 -2.4086 -2.4086 -1.5535 -1.5535 -1.4608 -1.4608 -1.3424 -1.3424 -1.1561 -1.1561 -0.8506 -0.8506 -0.6270 -0.6270 -0.0828 -0.0828 -0.0057 -0.0057 0.0357 0.0357 0.1460 0.1460 0.1932 0.1932 0.3003 0.3003 3.7293 3.7293 3.7559 3.7559 5.2844 5.2844 5.7674 5.7674 6.0301 6.0301 6.1300 6.1300 6.3305 6.3305 6.3993 6.3993 6.5390 6.5390 6.6845 6.6845 6.8768 6.8768 6.9004 6.9004 7.0122 7.0122 7.1393 7.1393 7.1644 7.1644 7.6623 7.6623 8.2143 8.2143 8.2389 8.2389 8.4009 8.4009 8.8608 8.8608 9.1433 9.1433 9.2031 9.2031 9.2637 9.2637 9.3113 9.3113 9.3484 9.3484 9.4726 9.4726 9.4773 9.4773 9.6673 9.6673 9.8356 9.8356 9.8457 9.8457 9.9710 9.9710 10.7644 10.7644 10.7716 10.7716 11.5936 11.5936 11.6020 11.6020 11.8261 11.8261 11.8541 11.8541 12.1464 12.1464 12.3209 12.3209 12.3685 12.3685 12.4994 12.4994 12.8075 12.8075 12.8194 12.8194 13.0938 13.0938 13.1593 13.1593 13.6995 13.6995 13.7369 13.7369 13.9163 13.9163 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 0.8227 ( 14271 PWs) bands (ev): -49.9266 -49.9266 -49.8610 -49.8610 -49.7784 -49.7784 -49.7784 -49.7784 -49.7458 -49.7458 -49.7458 -49.7458 -25.8365 -25.8365 -25.8315 -25.8315 -25.7905 -25.7905 -25.7854 -25.7854 -25.6537 -25.6537 -25.5014 -25.5014 -23.6353 -23.6353 -23.6019 -23.6019 -23.4595 -23.4595 -23.3637 -23.3637 -23.3211 -23.3211 -23.2255 -23.2255 -23.1195 -23.1195 -22.9974 -22.9974 -22.9547 -22.9546 -22.8825 -22.8825 -22.8286 -22.8286 -22.7876 -22.7876 -2.6151 -2.6151 -2.6013 -2.6013 -2.4025 -2.4025 -2.4016 -2.4016 -1.4241 -1.4241 -1.3127 -1.3127 -1.2248 -1.2248 -1.1783 -1.1783 -0.8027 -0.8027 -0.6210 -0.6210 -0.0467 -0.0467 0.0302 0.0302 0.1142 0.1142 0.1360 0.1360 0.1622 0.1622 0.2780 0.2780 3.8822 3.8822 3.9060 3.9060 5.6489 5.6489 5.6508 5.6508 5.7170 5.7170 5.7853 5.7853 6.1474 6.1474 6.1517 6.1517 6.2575 6.2575 6.5615 6.5615 6.7542 6.7542 6.9083 6.9083 7.3045 7.3045 7.5003 7.5003 7.5170 7.5170 7.7275 7.7275 8.0875 8.0875 8.1652 8.1652 8.1833 8.1833 8.5700 8.5700 8.5906 8.5906 8.6417 8.6417 8.8927 8.8927 8.9178 8.9178 8.9778 8.9778 9.1361 9.1361 9.2991 9.2991 9.3450 9.3450 9.4938 9.4938 9.5851 9.5851 10.6125 10.6125 10.7089 10.7089 10.7655 10.7655 11.5831 11.5831 11.6295 11.6295 11.8813 11.8813 12.2004 12.2004 12.3461 12.3461 12.3472 12.3472 12.4617 12.4617 12.4799 12.4799 12.6247 12.6247 12.8498 12.8498 12.9725 12.9725 13.0987 13.0987 13.2338 13.2338 13.5064 13.5064 13.6385 13.6385 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 11.1584 ev ! total energy = -1241.52647446 Ry Harris-Foulkes estimate = -1241.52647446 Ry estimated scf accuracy < 3.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -916.07917872 Ry hartree contribution = 523.92842255 Ry xc contribution = -282.19124418 Ry ewald contribution = -567.18436074 Ry smearing contrib. (-TS) = -0.00011337 Ry convergence has been achieved in 12 iterations Writing output data file TlxTeMox3.save init_run : 4.64s CPU 6.98s WALL ( 1 calls) electrons : 170.69s CPU 171.74s WALL ( 1 calls) Called by init_run: wfcinit : 3.85s CPU 5.86s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 147.30s CPU 148.19s WALL ( 12 calls) sum_band : 20.36s CPU 20.50s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.15s CPU 0.15s WALL ( 13 calls) newd : 2.88s CPU 2.91s WALL ( 13 calls) mix_rho : 0.10s CPU 0.10s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.18s WALL ( 225 calls) cegterg : 144.06s CPU 144.88s WALL ( 108 calls) Called by sum_band: sum_band:bec : 1.96s CPU 1.98s WALL ( 108 calls) addusdens : 1.54s CPU 1.54s WALL ( 12 calls) Called by *egterg: h_psi : 87.64s CPU 88.41s WALL ( 534 calls) s_psi : 8.52s CPU 8.51s WALL ( 534 calls) g_psi : 0.10s CPU 0.09s WALL ( 417 calls) cdiaghg : 37.70s CPU 37.75s WALL ( 525 calls) cegterg:over : 5.66s CPU 5.76s WALL ( 417 calls) cegterg:upda : 3.63s CPU 3.65s WALL ( 417 calls) cegterg:last : 1.36s CPU 1.36s WALL ( 108 calls) cdiaghg:chol : 1.55s CPU 1.60s WALL ( 525 calls) cdiaghg:inve : 1.38s CPU 1.35s WALL ( 525 calls) cdiaghg:para : 2.80s CPU 2.83s WALL ( 1050 calls) Called by h_psi: h_psi:vloc : 73.71s CPU 74.54s WALL ( 534 calls) h_psi:vnl : 13.82s CPU 13.75s WALL ( 534 calls) add_vuspsi : 7.22s CPU 7.19s WALL ( 534 calls) General routines calbec : 9.03s CPU 9.01s WALL ( 642 calls) fft : 0.40s CPU 0.38s WALL ( 387 calls) ffts : 0.06s CPU 0.07s WALL ( 100 calls) fftw : 84.65s CPU 85.66s WALL ( 250416 calls) interpolate : 0.17s CPU 0.16s WALL ( 100 calls) Parallel routines fft_scatter : 53.26s CPU 54.19s WALL ( 250903 calls) PWSCF : 3m 4.48s CPU 3m15.48s WALL This run was terminated on: 7: 6:26 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=