Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:47:49 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 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 83 54 14 2627 1376 200 Max 84 55 15 2630 1389 203 Sum 5995 3901 1075 189257 99483 14559 bravais-lattice index = 14 lattice parameter (alat) = 16.8526 a.u. unit-cell volume = 2083.2142 (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)= 16.852576 celldm(2)= 1.000000 celldm(3)= 0.502579 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 0.502579 ) 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 1.989737 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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) Se 6.00 78.96000 Se( 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 ) ( -0.2512895 ) 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 ) ( -0.2512895 ) 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 ) ( -0.2512895 ) 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 ) ( 0.2512895 ) 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 ) ( 0.2512895 ) 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 ) ( 0.2512895 ) 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 0.3979473), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7958947), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3979473), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7958947), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3979473), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7958947), 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: 189257 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 99483 G-vectors FFT dimensions: ( 75, 75, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 354, 176) NL pseudopotentials 0.96 Mb ( 177, 356) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2629) G-vector shells 0.01 Mb ( 1236) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.80 Mb ( 354, 704) Each subspace H/S matrix 0.21 Mb ( 117, 117) Each matrix 1.91 Mb ( 356, 2, 176) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 145.99020, renormalised to 146.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 78.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 15.4 secs total energy = -1191.07337200 Ry Harris-Foulkes estimate = -1196.62512945 Ry estimated scf accuracy < 6.42481937 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 5.0 total cpu time spent up to now is 30.3 secs total energy = -1178.93152270 Ry Harris-Foulkes estimate = -1215.44266190 Ry estimated scf accuracy < 184.49558182 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-03, avg # of iterations = 5.0 total cpu time spent up to now is 47.0 secs total energy = -1195.75724463 Ry Harris-Foulkes estimate = -1195.85027408 Ry estimated scf accuracy < 0.36179844 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 2.1 total cpu time spent up to now is 55.4 secs total energy = -1195.75184011 Ry Harris-Foulkes estimate = -1195.78251476 Ry estimated scf accuracy < 0.15180837 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-04, avg # of iterations = 6.0 total cpu time spent up to now is 65.5 secs total energy = -1195.75752704 Ry Harris-Foulkes estimate = -1195.76140296 Ry estimated scf accuracy < 0.01732867 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-05, avg # of iterations = 5.4 total cpu time spent up to now is 77.7 secs total energy = -1195.76025873 Ry Harris-Foulkes estimate = -1195.76026548 Ry estimated scf accuracy < 0.00028070 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-07, avg # of iterations = 3.6 total cpu time spent up to now is 88.3 secs total energy = -1195.76027464 Ry Harris-Foulkes estimate = -1195.76034461 Ry estimated scf accuracy < 0.00020084 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 96.8 secs total energy = -1195.76030030 Ry Harris-Foulkes estimate = -1195.76030171 Ry estimated scf accuracy < 0.00000497 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-09, avg # of iterations = 3.6 total cpu time spent up to now is 106.9 secs total energy = -1195.76030163 Ry Harris-Foulkes estimate = -1195.76030164 Ry estimated scf accuracy < 0.00000018 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-10, avg # of iterations = 2.9 total cpu time spent up to now is 116.5 secs total energy = -1195.76030165 Ry Harris-Foulkes estimate = -1195.76030167 Ry estimated scf accuracy < 0.00000009 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-11, avg # of iterations = 2.0 total cpu time spent up to now is 125.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12385 PWs) bands (ev): -49.6555 -49.6555 -49.4779 -49.4779 -49.4779 -49.4779 -49.4093 -49.4093 -49.3557 -49.3557 -49.3556 -49.3556 -25.5164 -25.5164 -25.5158 -25.5158 -25.5109 -25.5109 -25.3555 -25.3555 -25.3356 -25.3356 -24.9722 -24.9722 -23.3456 -23.3456 -23.1485 -23.1485 -23.1293 -23.1293 -23.0409 -23.0409 -23.0201 -23.0201 -22.9725 -22.9725 -22.8263 -22.8263 -22.7913 -22.7913 -22.4930 -22.4930 -22.4658 -22.4658 -22.4551 -22.4551 -22.3163 -22.3163 -2.7717 -2.7717 -2.0726 -2.0726 -2.0582 -2.0582 -1.9314 -1.9314 -1.9003 -1.9003 -1.8884 -1.8884 -1.2849 -1.2849 -1.2670 -1.2670 -1.2554 -1.2554 -1.2041 -1.2041 0.8775 0.8775 0.8903 0.8903 0.9007 0.9007 0.9034 0.9034 0.9184 0.9184 0.9485 0.9485 4.3724 4.3724 4.4938 4.4938 5.8330 5.8330 5.8883 5.8883 6.1161 6.1161 6.7557 6.7557 6.8011 6.8011 6.8737 6.8737 7.2875 7.2875 7.3166 7.3166 7.3370 7.3370 7.3573 7.3573 7.3682 7.3682 7.7124 7.7124 7.7151 7.7151 7.8445 7.8445 8.1847 8.1847 8.3276 8.3276 8.3846 8.3846 8.7125 8.7125 8.7710 8.7710 8.8446 8.8446 9.5117 9.5117 9.8084 9.8084 9.9127 9.9127 9.9274 9.9274 10.2530 10.2530 10.2668 10.2668 10.2945 10.2945 10.3341 10.3341 10.3592 10.3592 10.4399 10.4399 10.7557 10.7557 11.9133 11.9133 12.0544 12.0544 12.2009 12.2009 12.4074 12.4074 12.4478 12.4478 12.5503 12.5503 13.5861 13.5861 13.6936 13.6936 13.8424 13.8424 14.0082 14.0082 14.1732 14.1732 14.4327 14.4327 14.5136 14.5137 14.5401 14.5401 14.5404 14.5404 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 0.3979 ( 12397 PWs) bands (ev): -49.6326 -49.6326 -49.4662 -49.4662 -49.4662 -49.4662 -49.4333 -49.4333 -49.3673 -49.3673 -49.3673 -49.3673 -25.5144 -25.5144 -25.5029 -25.5029 -25.4624 -25.4624 -25.3741 -25.3741 -25.3670 -25.3670 -25.0238 -25.0238 -23.3254 -23.3254 -23.1566 -23.1566 -23.1557 -23.1557 -23.0789 -23.0789 -22.9600 -22.9600 -22.9140 -22.9140 -22.8139 -22.8139 -22.7559 -22.7559 -22.5151 -22.5151 -22.4746 -22.4746 -22.4233 -22.4233 -22.3908 -22.3908 -2.6324 -2.6324 -2.0164 -2.0164 -2.0077 -2.0077 -1.9339 -1.9339 -1.9084 -1.9084 -1.8924 -1.8924 -1.2644 -1.2644 -1.2607 -1.2607 -1.2451 -1.2451 -1.1997 -1.1997 0.8898 0.8898 0.8972 0.8972 0.9002 0.9002 0.9091 0.9091 0.9244 0.9244 0.9445 0.9445 4.5117 4.5117 4.7499 4.7499 5.9669 5.9669 6.0153 6.0153 6.1831 6.1831 6.2169 6.2169 6.4398 6.4398 6.5018 6.5018 6.7609 6.7609 7.0784 7.0784 7.0820 7.0820 7.5833 7.5833 7.6543 7.6543 7.6649 7.6649 7.8169 7.8169 7.8761 7.8761 7.9676 7.9676 8.4842 8.4842 8.5150 8.5150 8.6076 8.6076 8.9885 8.9885 9.0868 9.0868 9.6466 9.6466 9.6702 9.6702 9.8044 9.8044 9.9956 9.9956 10.1072 10.1072 10.1617 10.1617 10.1737 10.1737 10.2110 10.2110 10.3151 10.3151 10.4281 10.4281 10.7207 10.7207 11.9205 11.9205 12.0888 12.0888 12.1576 12.1576 12.2446 12.2446 12.5398 12.5398 12.6984 12.6984 13.0023 13.0023 13.0561 13.0561 13.6247 13.6247 13.7445 13.7445 13.8152 13.8152 13.9523 13.9523 14.1249 14.1249 14.3662 14.3662 14.4738 14.4738 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 0.7959 ( 12439 PWs) bands (ev): -49.5719 -49.5719 -49.4959 -49.4959 -49.4357 -49.4357 -49.4357 -49.4357 -49.3980 -49.3980 -49.3980 -49.3980 -25.4933 -25.4933 -25.4712 -25.4712 -25.4359 -25.4359 -25.4208 -25.4208 -25.3260 -25.3260 -25.1588 -25.1588 -23.2901 -23.2901 -23.2486 -23.2486 -23.1119 -23.1119 -23.0055 -23.0055 -22.9741 -22.9741 -22.8791 -22.8791 -22.7673 -22.7673 -22.6176 -22.6176 -22.5787 -22.5787 -22.5080 -22.5080 -22.4863 -22.4863 -22.4318 -22.4318 -2.3285 -2.3285 -2.0699 -2.0699 -1.9239 -1.9239 -1.9154 -1.9154 -1.8901 -1.8901 -1.8772 -1.8772 -1.2477 -1.2477 -1.2200 -1.2200 -1.2129 -1.2129 -1.2096 -1.2096 0.9029 0.9029 0.9060 0.9060 0.9095 0.9095 0.9242 0.9242 0.9309 0.9309 0.9386 0.9386 4.8433 4.8433 4.9836 4.9836 5.6813 5.6813 5.6957 5.6957 5.8426 5.8426 5.8523 5.8523 6.2468 6.2468 6.3294 6.3294 6.9445 6.9445 7.1428 7.1428 7.1921 7.1921 7.3594 7.3594 7.7652 7.7652 7.8458 7.8458 7.8939 7.8939 8.2591 8.2591 8.4000 8.4000 8.4419 8.4419 8.5838 8.5838 8.7387 8.7387 8.8822 8.8822 9.1234 9.1234 9.1861 9.1861 9.2606 9.2606 9.4356 9.4356 9.5732 9.5732 9.6228 9.6228 9.6819 9.6819 9.7420 9.7420 9.8932 9.8932 10.0150 10.0150 10.0786 10.0786 10.9934 10.9934 12.1307 12.1307 12.4857 12.4857 12.5444 12.5444 12.6731 12.6731 12.8005 12.8005 12.8326 12.8326 12.9791 12.9791 13.1774 13.1774 13.4261 13.4261 13.4387 13.4387 13.7001 13.7001 13.7800 13.7800 13.8247 13.8247 14.0430 14.0430 14.2592 14.2592 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 ( 12465 PWs) bands (ev): -49.6556 -49.6556 -49.4782 -49.4782 -49.4780 -49.4780 -49.4096 -49.4096 -49.3559 -49.3559 -49.3558 -49.3558 -25.5165 -25.5165 -25.5158 -25.5158 -25.5110 -25.5110 -25.3556 -25.3556 -25.3357 -25.3357 -24.9722 -24.9722 -23.3457 -23.3457 -23.1486 -23.1486 -23.1293 -23.1293 -23.0410 -23.0410 -23.0202 -23.0202 -22.9726 -22.9726 -22.8264 -22.8264 -22.7914 -22.7914 -22.4931 -22.4931 -22.4659 -22.4659 -22.4552 -22.4552 -22.3163 -22.3163 -2.6554 -2.6554 -2.2490 -2.2490 -2.1370 -2.1370 -1.9494 -1.9494 -1.8919 -1.8919 -1.7710 -1.7710 -1.2837 -1.2837 -1.2724 -1.2724 -1.2401 -1.2401 -1.2039 -1.2039 0.8782 0.8782 0.8850 0.8850 0.9038 0.9038 0.9102 0.9102 0.9196 0.9196 0.9412 0.9412 4.4618 4.4618 4.7464 4.7464 5.8826 5.8826 6.1930 6.1930 6.1987 6.1987 6.2480 6.2480 6.4148 6.4148 6.8519 6.8519 7.1031 7.1031 7.1497 7.1497 7.2952 7.2952 7.3203 7.3203 7.4332 7.4332 7.5386 7.5386 7.6444 7.6444 7.8700 7.8700 8.2210 8.2210 8.2622 8.2622 8.4559 8.4559 8.7651 8.7651 8.8854 8.8854 9.0566 9.0566 9.5167 9.5167 9.8454 9.8454 9.9552 9.9552 9.9970 9.9970 10.1324 10.1324 10.3426 10.3426 10.3607 10.3607 10.4399 10.4399 10.5409 10.5409 10.6908 10.6908 10.7743 10.7743 12.0346 12.0346 12.1441 12.1441 12.3195 12.3195 12.4614 12.4614 12.6287 12.6287 12.8013 12.8013 13.3489 13.3489 13.3877 13.3877 13.6897 13.6897 13.7499 13.7499 13.8368 13.8368 14.0264 14.0264 14.2101 14.2101 14.2384 14.2384 14.4048 14.4048 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 0.3979 ( 12449 PWs) bands (ev): -49.6326 -49.6326 -49.4664 -49.4664 -49.4663 -49.4663 -49.4336 -49.4336 -49.3675 -49.3675 -49.3674 -49.3674 -25.5145 -25.5145 -25.5030 -25.5030 -25.4625 -25.4625 -25.3742 -25.3742 -25.3670 -25.3670 -25.0238 -25.0238 -23.3255 -23.3255 -23.1567 -23.1567 -23.1558 -23.1558 -23.0789 -23.0789 -22.9600 -22.9600 -22.9141 -22.9141 -22.8139 -22.8139 -22.7559 -22.7559 -22.5151 -22.5151 -22.4747 -22.4747 -22.4233 -22.4233 -22.3908 -22.3908 -2.5304 -2.5304 -2.1638 -2.1638 -2.0828 -2.0828 -1.9675 -1.9675 -1.8795 -1.8795 -1.7849 -1.7849 -1.2733 -1.2733 -1.2551 -1.2550 -1.2456 -1.2455 -1.1951 -1.1951 0.8884 0.8884 0.8928 0.8928 0.9043 0.9043 0.9087 0.9087 0.9249 0.9249 0.9422 0.9422 4.5706 4.5706 4.9257 4.9257 5.9862 5.9862 6.1488 6.1488 6.2256 6.2256 6.2832 6.2832 6.4506 6.4506 6.5580 6.5580 6.6497 6.6497 6.8642 6.8642 6.9111 6.9111 7.0478 7.0478 7.5208 7.5208 7.7509 7.7509 7.8360 7.8360 7.9942 7.9942 8.1403 8.1403 8.4144 8.4144 8.5389 8.5389 8.6571 8.6571 8.8950 8.8950 9.0452 9.0452 9.6852 9.6852 9.8058 9.8058 9.8471 9.8471 10.0049 10.0049 10.0458 10.0458 10.1337 10.1337 10.2003 10.2003 10.2470 10.2471 10.3554 10.3554 10.4899 10.4899 10.5324 10.5324 12.0635 12.0635 12.1785 12.1785 12.2915 12.2915 12.4184 12.4184 12.7804 12.7804 12.8573 12.8573 13.0445 13.0445 13.1125 13.1125 13.3978 13.3978 13.5633 13.5633 13.8030 13.8030 14.0661 14.0662 14.1861 14.1861 14.3199 14.3200 14.4015 14.4016 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 0.7959 ( 12423 PWs) bands (ev): -49.5718 -49.5718 -49.4958 -49.4958 -49.4357 -49.4357 -49.4357 -49.4357 -49.3980 -49.3980 -49.3979 -49.3979 -25.4933 -25.4933 -25.4712 -25.4712 -25.4359 -25.4359 -25.4208 -25.4208 -25.3260 -25.3260 -25.1588 -25.1588 -23.2901 -23.2901 -23.2485 -23.2485 -23.1118 -23.1118 -23.0055 -23.0055 -22.9741 -22.9741 -22.8791 -22.8791 -22.7673 -22.7673 -22.6176 -22.6176 -22.5787 -22.5787 -22.5080 -22.5080 -22.4863 -22.4863 -22.4317 -22.4317 -2.2719 -2.2719 -2.0863 -2.0863 -1.9860 -1.9860 -1.9326 -1.9326 -1.8767 -1.8767 -1.8421 -1.8421 -1.2630 -1.2630 -1.2445 -1.2445 -1.2105 -1.2105 -1.1938 -1.1938 0.8922 0.8922 0.8985 0.8985 0.9153 0.9153 0.9211 0.9211 0.9322 0.9322 0.9432 0.9432 4.7312 4.7312 4.8942 4.8942 5.7513 5.7513 5.8690 5.8690 5.9786 5.9786 6.2665 6.2665 6.4150 6.4150 6.5749 6.5749 6.7922 6.7922 6.9270 6.9270 7.1232 7.1232 7.1878 7.1878 7.5272 7.5272 7.6488 7.6488 7.9390 7.9390 8.0737 8.0737 8.1987 8.1987 8.3593 8.3593 8.5392 8.5392 8.6581 8.6581 8.9437 8.9437 9.1221 9.1221 9.2339 9.2339 9.2577 9.2577 9.4060 9.4060 9.4679 9.4679 9.6245 9.6245 9.7378 9.7378 9.8351 9.8351 9.9785 9.9785 10.0296 10.0296 10.1745 10.1745 11.1127 11.1127 12.3161 12.3161 12.4533 12.4533 12.5551 12.5551 12.7029 12.7029 12.7932 12.7932 12.8294 12.8294 12.9021 12.9021 12.9594 12.9594 13.3806 13.3806 13.5411 13.5411 13.6556 13.6556 13.7463 13.7463 13.8495 13.8495 14.1212 14.1212 14.3116 14.3116 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 ( 12447 PWs) bands (ev): -49.6556 -49.6556 -49.4781 -49.4781 -49.4780 -49.4780 -49.4095 -49.4095 -49.3558 -49.3558 -49.3558 -49.3558 -25.5165 -25.5165 -25.5158 -25.5158 -25.5110 -25.5110 -25.3556 -25.3556 -25.3357 -25.3357 -24.9722 -24.9722 -23.3457 -23.3457 -23.1485 -23.1485 -23.1293 -23.1293 -23.0410 -23.0410 -23.0202 -23.0202 -22.9726 -22.9726 -22.8264 -22.8264 -22.7914 -22.7914 -22.4930 -22.4930 -22.4658 -22.4658 -22.4552 -22.4552 -22.3163 -22.3163 -2.5586 -2.5586 -2.2813 -2.2813 -2.2647 -2.2647 -1.9877 -1.9877 -1.7988 -1.7988 -1.7788 -1.7788 -1.2829 -1.2829 -1.2749 -1.2749 -1.2326 -1.2326 -1.2030 -1.2030 0.8794 0.8794 0.8818 0.8818 0.9055 0.9055 0.9131 0.9132 0.9272 0.9272 0.9309 0.9309 4.6824 4.6824 4.7005 4.7005 5.6816 5.6816 6.2580 6.2580 6.2851 6.2851 6.4203 6.4203 6.4955 6.4955 6.8887 6.8887 6.9826 6.9826 7.0265 7.0265 7.1044 7.1044 7.1146 7.1146 7.4258 7.4258 7.4439 7.4439 7.6169 7.6169 7.8978 7.8978 7.9534 7.9534 8.2047 8.2047 8.7634 8.7634 8.8375 8.8375 8.8750 8.8750 9.1729 9.1729 9.5378 9.5378 9.8885 9.8885 9.9884 9.9884 10.0339 10.0339 10.2508 10.2508 10.2931 10.2931 10.3590 10.3590 10.4399 10.4399 10.6337 10.6337 10.7594 10.7594 10.8098 10.8098 12.1951 12.1951 12.2050 12.2050 12.4563 12.4563 12.5586 12.5586 12.6565 12.6565 12.8982 12.8982 12.9421 12.9421 13.4004 13.4004 13.4306 13.4306 13.5669 13.5669 13.8610 13.8610 13.9215 13.9215 14.0886 14.0886 14.1909 14.1909 14.3444 14.3444 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 0.3979 ( 12453 PWs) bands (ev): -49.6326 -49.6326 -49.4664 -49.4664 -49.4664 -49.4664 -49.4336 -49.4336 -49.3675 -49.3675 -49.3675 -49.3675 -25.5145 -25.5145 -25.5030 -25.5030 -25.4625 -25.4625 -25.3742 -25.3742 -25.3670 -25.3670 -25.0238 -25.0238 -23.3255 -23.3255 -23.1567 -23.1567 -23.1557 -23.1557 -23.0789 -23.0789 -22.9600 -22.9600 -22.9141 -22.9141 -22.8139 -22.8139 -22.7559 -22.7559 -22.5152 -22.5152 -22.4747 -22.4747 -22.4233 -22.4233 -22.3908 -22.3908 -2.4495 -2.4495 -2.1881 -2.1881 -2.1768 -2.1768 -2.0134 -2.0134 -1.7993 -1.7993 -1.7920 -1.7920 -1.2753 -1.2753 -1.2517 -1.2516 -1.2451 -1.2451 -1.1950 -1.1950 0.8884 0.8884 0.8918 0.8918 0.9037 0.9037 0.9096 0.9096 0.9287 0.9287 0.9372 0.9372 4.7832 4.7832 4.7981 4.7981 5.8549 5.8549 6.1822 6.1822 6.2345 6.2345 6.2844 6.2844 6.6750 6.6750 6.7523 6.7523 6.7698 6.7698 6.9014 6.9014 6.9139 6.9139 6.9676 6.9676 7.1823 7.1823 7.4532 7.4532 7.4569 7.4569 8.0199 8.0199 8.3307 8.3307 8.3364 8.3364 8.6893 8.6893 8.8300 8.8300 8.8781 8.8781 8.9613 8.9613 9.7886 9.7886 9.7912 9.7912 9.8333 9.8333 10.0776 10.0776 10.1042 10.1042 10.1656 10.1656 10.1817 10.1817 10.2573 10.2573 10.3399 10.3399 10.3698 10.3698 10.4795 10.4795 12.2281 12.2281 12.2463 12.2463 12.4387 12.4387 12.4803 12.4803 12.8413 12.8413 12.9388 12.9388 12.9593 12.9593 13.2166 13.2166 13.2778 13.2778 13.5023 13.5023 13.6927 13.6927 13.9159 13.9159 14.2665 14.2665 14.2714 14.2714 14.3678 14.3678 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 0.7959 ( 12399 PWs) bands (ev): -49.5717 -49.5717 -49.4958 -49.4958 -49.4357 -49.4357 -49.4357 -49.4357 -49.3979 -49.3979 -49.3978 -49.3978 -25.4932 -25.4932 -25.4711 -25.4711 -25.4359 -25.4359 -25.4207 -25.4207 -25.3260 -25.3260 -25.1587 -25.1587 -23.2901 -23.2901 -23.2485 -23.2485 -23.1118 -23.1118 -23.0055 -23.0055 -22.9741 -22.9741 -22.8791 -22.8791 -22.7673 -22.7673 -22.6175 -22.6175 -22.5787 -22.5787 -22.5080 -22.5080 -22.4863 -22.4863 -22.4317 -22.4317 -2.2369 -2.2369 -2.0861 -2.0861 -1.9908 -1.9908 -1.9885 -1.9885 -1.8493 -1.8493 -1.8403 -1.8403 -1.2711 -1.2711 -1.2413 -1.2413 -1.2126 -1.2126 -1.1966 -1.1966 0.8878 0.8878 0.9024 0.9024 0.9075 0.9075 0.9277 0.9277 0.9291 0.9291 0.9434 0.9434 4.7749 4.7749 4.7851 4.7851 5.8495 5.8495 5.8772 5.8772 6.0668 6.0668 6.3287 6.3287 6.6097 6.6097 6.6306 6.6306 6.7235 6.7235 6.9577 6.9577 7.1102 7.1102 7.2040 7.2040 7.5646 7.5646 7.5761 7.5761 7.6300 7.6300 8.0013 8.0013 8.1635 8.1635 8.2541 8.2541 8.2921 8.2921 8.7748 8.7748 8.9257 8.9257 9.1301 9.1301 9.2652 9.2652 9.3199 9.3199 9.3679 9.3679 9.4415 9.4415 9.6252 9.6252 9.6845 9.6845 9.8668 9.8668 9.9623 9.9623 10.1762 10.1762 10.1773 10.1773 11.1469 11.1469 12.3390 12.3390 12.4410 12.4410 12.6114 12.6114 12.7125 12.7125 12.7780 12.7780 12.8327 12.8327 12.8910 12.8910 12.8926 12.8926 13.3874 13.3874 13.6934 13.6934 13.7179 13.7179 13.7796 13.7796 13.8711 13.8711 14.2711 14.2711 14.2923 14.2923 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 11.5559 ev ! total energy = -1195.76030166 Ry Harris-Foulkes estimate = -1195.76030166 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -774.71968545 Ry hartree contribution = 455.13964173 Ry xc contribution = -220.61033315 Ry ewald contribution = -655.56992479 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file TlxMoSex3.save init_run : 3.56s CPU 3.67s WALL ( 1 calls) electrons : 117.86s CPU 118.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.01s CPU 3.03s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 102.33s CPU 103.17s WALL ( 11 calls) sum_band : 13.75s CPU 13.84s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 1.61s CPU 1.65s WALL ( 12 calls) mix_rho : 0.09s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.10s WALL ( 207 calls) cegterg : 100.56s CPU 101.37s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.13s WALL ( 99 calls) addusdens : 0.89s CPU 0.89s WALL ( 11 calls) Called by *egterg: h_psi : 61.40s CPU 62.20s WALL ( 464 calls) s_psi : 5.16s CPU 5.13s WALL ( 464 calls) g_psi : 0.11s CPU 0.07s WALL ( 356 calls) cdiaghg : 26.46s CPU 26.50s WALL ( 455 calls) cegterg:over : 4.22s CPU 4.25s WALL ( 356 calls) cegterg:upda : 2.66s CPU 2.66s WALL ( 356 calls) cegterg:last : 1.09s CPU 1.10s WALL ( 99 calls) cdiaghg:chol : 1.28s CPU 1.24s WALL ( 455 calls) cdiaghg:inve : 0.99s CPU 1.02s WALL ( 455 calls) cdiaghg:para : 2.19s CPU 2.15s WALL ( 910 calls) Called by h_psi: h_psi:vloc : 52.88s CPU 53.59s WALL ( 464 calls) h_psi:vnl : 8.43s CPU 8.51s WALL ( 464 calls) add_vuspsi : 4.31s CPU 4.36s WALL ( 464 calls) General routines calbec : 5.59s CPU 5.65s WALL ( 563 calls) fft : 0.28s CPU 0.30s WALL ( 356 calls) ffts : 0.06s CPU 0.05s WALL ( 92 calls) fftw : 60.50s CPU 61.19s WALL ( 226436 calls) interpolate : 0.10s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 37.70s CPU 37.60s WALL ( 226884 calls) PWSCF : 2m 8.11s CPU 2m11.07s WALL This run was terminated on: 7:50: 0 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=