Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:48:51 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 15 2649 1390 203 Max 84 55 17 2652 1407 205 Sum 6043 3931 1099 190865 100437 14703 bravais-lattice index = 14 lattice parameter (alat) = 16.8942 a.u. unit-cell volume = 2101.9128 (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)= 16.894150 celldm(2)= 1.000000 celldm(3)= 0.503356 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 0.503356 ) 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 1.986667 ) 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 ) ( 0.2516779 ) 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 ) ( 0.2516779 ) 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 ) ( 0.2516779 ) 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 ) ( 0.2516779 ) 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 ) ( 0.2516779 ) 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 ) ( 0.2516779 ) 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 0.3973333), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7946667), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3973333), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7946667), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3973333), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7946667), 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: 190865 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 100437 G-vectors FFT dimensions: ( 80, 80, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.99 Mb ( 368, 176) NL pseudopotentials 1.00 Mb ( 184, 356) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2652) G-vector shells 0.01 Mb ( 1267) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.95 Mb ( 368, 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 6.0 secs per-process dynamical memory: 78.5 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 14.0 secs total energy = -1189.64496963 Ry Harris-Foulkes estimate = -1196.47857998 Ry estimated scf accuracy < 7.87707640 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-03, avg # of iterations = 5.0 total cpu time spent up to now is 27.3 secs total energy = -1176.92399780 Ry Harris-Foulkes estimate = -1220.01651726 Ry estimated scf accuracy < 212.27324448 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-03, avg # of iterations = 4.9 total cpu time spent up to now is 41.7 secs total energy = -1195.48408320 Ry Harris-Foulkes estimate = -1195.56720526 Ry estimated scf accuracy < 0.26255822 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 2.6 total cpu time spent up to now is 49.8 secs total energy = -1195.49419402 Ry Harris-Foulkes estimate = -1195.51127162 Ry estimated scf accuracy < 0.09065414 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 2.7 total cpu time spent up to now is 56.9 secs total energy = -1195.49612330 Ry Harris-Foulkes estimate = -1195.49927691 Ry estimated scf accuracy < 0.01407089 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-06, avg # of iterations = 6.8 total cpu time spent up to now is 68.4 secs total energy = -1195.49859305 Ry Harris-Foulkes estimate = -1195.49859076 Ry estimated scf accuracy < 0.00039681 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-07, avg # of iterations = 2.4 total cpu time spent up to now is 76.9 secs total energy = -1195.49863602 Ry Harris-Foulkes estimate = -1195.49866481 Ry estimated scf accuracy < 0.00007815 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-08, avg # of iterations = 2.6 total cpu time spent up to now is 84.8 secs total energy = -1195.49864963 Ry Harris-Foulkes estimate = -1195.49865110 Ry estimated scf accuracy < 0.00000432 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-09, avg # of iterations = 3.9 total cpu time spent up to now is 94.4 secs total energy = -1195.49865087 Ry Harris-Foulkes estimate = -1195.49865089 Ry estimated scf accuracy < 0.00000023 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-10, avg # of iterations = 3.7 total cpu time spent up to now is 103.2 secs total energy = -1195.49865092 Ry Harris-Foulkes estimate = -1195.49865092 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-11, avg # of iterations = 2.2 total cpu time spent up to now is 110.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12613 PWs) bands (ev): -49.6966 -49.6966 -49.4951 -49.4951 -49.4951 -49.4951 -49.4428 -49.4428 -49.3690 -49.3690 -49.3690 -49.3690 -25.5652 -25.5652 -25.5631 -25.5631 -25.5566 -25.5566 -25.4178 -25.4178 -25.3841 -25.3841 -24.9842 -24.9842 -23.4020 -23.4020 -23.2326 -23.2326 -23.1842 -23.1842 -23.1051 -23.1051 -23.0760 -23.0760 -22.9913 -22.9913 -22.8695 -22.8695 -22.8152 -22.8152 -22.4947 -22.4947 -22.4750 -22.4750 -22.4619 -22.4619 -22.3371 -22.3371 -3.3102 -3.3102 -2.7351 -2.7351 -2.6277 -2.6277 -2.5771 -2.5771 -2.5636 -2.5636 -2.4241 -2.4241 -1.5266 -1.5266 -1.4622 -1.4622 -1.3186 -1.3186 -1.3019 -1.3019 0.5671 0.5671 0.5738 0.5738 0.6012 0.6012 0.6042 0.6042 0.6149 0.6149 0.6206 0.6206 3.5555 3.5555 3.6382 3.6382 5.5261 5.5261 5.5520 5.5520 5.9163 5.9163 6.2711 6.2711 6.2768 6.2768 6.7676 6.7676 7.1216 7.1216 7.1226 7.1226 7.1688 7.1688 7.1765 7.1765 7.3940 7.3940 7.5245 7.5245 7.5556 7.5556 7.6281 7.6281 8.0363 8.0363 8.2007 8.2007 8.2253 8.2253 8.6031 8.6031 8.8129 8.8129 8.9542 8.9542 9.7964 9.7964 9.8316 9.8316 9.8466 9.8466 9.9105 9.9105 9.9969 9.9969 10.0572 10.0572 10.1070 10.1070 10.1333 10.1333 10.2558 10.2558 10.3393 10.3393 11.1004 11.1004 11.6495 11.6495 11.7630 11.7630 12.4474 12.4474 12.4508 12.4508 12.5437 12.5437 12.5786 12.5786 13.3468 13.3468 13.6639 13.6639 13.7766 13.7766 13.8883 13.8883 14.3252 14.3252 14.4136 14.4136 14.4486 14.4486 14.4524 14.4524 14.5444 14.5444 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3973 ( 12559 PWs) bands (ev): -49.6726 -49.6726 -49.4829 -49.4829 -49.4829 -49.4829 -49.4674 -49.4674 -49.3810 -49.3810 -49.3810 -49.3810 -25.5643 -25.5643 -25.5565 -25.5565 -25.4988 -25.4988 -25.4353 -25.4353 -25.4156 -25.4156 -25.0379 -25.0379 -23.3858 -23.3858 -23.2289 -23.2289 -23.2216 -23.2216 -23.1307 -23.1307 -23.0117 -23.0117 -22.9353 -22.9353 -22.8421 -22.8421 -22.7996 -22.7996 -22.5142 -22.5142 -22.4902 -22.4902 -22.4298 -22.4298 -22.4130 -22.4130 -3.1986 -3.1986 -2.6953 -2.6953 -2.6145 -2.6145 -2.6110 -2.6110 -2.5237 -2.5237 -2.4083 -2.4083 -1.5161 -1.5161 -1.4638 -1.4638 -1.3080 -1.3080 -1.2882 -1.2882 0.5744 0.5744 0.5854 0.5854 0.6000 0.6000 0.6115 0.6115 0.6157 0.6157 0.6207 0.6207 3.6789 3.6789 3.8144 3.8144 5.6522 5.6522 5.6756 5.6756 5.8385 5.8385 5.8424 5.8424 6.3412 6.3412 6.5852 6.5852 6.8092 6.8092 6.8819 6.8819 6.9129 6.9129 7.2135 7.2135 7.2676 7.2676 7.3989 7.3989 7.6471 7.6471 7.7379 7.7379 7.7635 7.7635 8.3761 8.3761 8.4184 8.4184 8.5223 8.5223 9.2014 9.2014 9.2625 9.2625 9.5879 9.5879 9.6218 9.6218 9.9054 9.9054 9.9112 9.9112 9.9529 9.9529 9.9630 9.9630 9.9887 9.9887 10.0694 10.0694 10.1108 10.1108 10.2945 10.2945 10.8634 10.8634 11.9727 11.9727 12.0527 12.0527 12.1243 12.1243 12.3102 12.3102 12.5416 12.5416 12.6536 12.6536 12.8196 12.8196 12.9818 12.9818 13.5479 13.5479 13.6071 13.6071 13.7048 13.7048 13.9779 13.9779 14.2567 14.2567 14.3646 14.3646 14.3706 14.3706 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 0.7947 ( 12505 PWs) bands (ev): -49.6099 -49.6099 -49.5316 -49.5316 -49.4513 -49.4513 -49.4512 -49.4512 -49.4123 -49.4123 -49.4123 -49.4123 -25.5433 -25.5433 -25.5270 -25.5270 -25.4853 -25.4853 -25.4793 -25.4793 -25.3546 -25.3546 -25.1790 -25.1790 -23.3600 -23.3600 -23.3181 -23.3181 -23.1623 -23.1623 -23.0507 -23.0507 -23.0179 -23.0179 -22.9144 -22.9144 -22.7961 -22.7961 -22.6535 -22.6535 -22.6106 -22.6106 -22.5303 -22.5303 -22.4863 -22.4863 -22.4359 -22.4359 -2.9576 -2.9576 -2.7436 -2.7436 -2.6250 -2.6250 -2.5981 -2.5981 -2.4273 -2.4273 -2.3888 -2.3888 -1.4920 -1.4920 -1.4718 -1.4718 -1.2820 -1.2820 -1.2707 -1.2707 0.5929 0.5929 0.5969 0.5969 0.6019 0.6019 0.6045 0.6045 0.6284 0.6284 0.6300 0.6300 3.9590 3.9590 4.0679 4.0679 5.4465 5.4465 5.4519 5.4519 5.6185 5.6185 5.6229 5.6229 6.0437 6.0437 6.3133 6.3133 6.7688 6.7688 6.7779 6.7779 7.1778 7.1778 7.2177 7.2177 7.2848 7.2848 7.3279 7.3279 7.6959 7.6959 8.0719 8.0719 8.2071 8.2071 8.5018 8.5018 8.6566 8.6566 8.7528 8.7528 9.1360 9.1360 9.1511 9.1511 9.1974 9.1974 9.1979 9.1979 9.4372 9.4372 9.4789 9.4789 9.5566 9.5566 9.6200 9.6200 9.7621 9.7621 9.7738 9.7738 9.7945 9.7945 9.8631 9.8631 11.3726 11.3726 11.8731 11.8731 12.3727 12.3727 12.4556 12.4556 12.4949 12.4949 12.7624 12.7624 12.7752 12.7752 12.9414 12.9414 12.9618 12.9618 13.1277 13.1277 13.2999 13.2999 13.4015 13.4015 13.4119 13.4119 13.8861 13.8861 14.1084 14.1084 14.2076 14.2076 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 ( 12565 PWs) bands (ev): -49.6963 -49.6963 -49.4950 -49.4950 -49.4949 -49.4949 -49.4427 -49.4427 -49.3690 -49.3690 -49.3688 -49.3688 -25.5652 -25.5652 -25.5630 -25.5630 -25.5565 -25.5565 -25.4178 -25.4178 -25.3840 -25.3840 -24.9841 -24.9841 -23.4020 -23.4020 -23.2325 -23.2325 -23.1842 -23.1842 -23.1051 -23.1051 -23.0760 -23.0760 -22.9913 -22.9913 -22.8695 -22.8695 -22.8152 -22.8152 -22.4946 -22.4946 -22.4750 -22.4750 -22.4619 -22.4619 -22.3371 -22.3371 -3.1847 -3.1847 -2.8347 -2.8347 -2.7343 -2.7343 -2.5800 -2.5800 -2.5090 -2.5090 -2.4246 -2.4246 -1.5077 -1.5077 -1.4614 -1.4614 -1.3432 -1.3432 -1.3065 -1.3065 0.5519 0.5519 0.5607 0.5607 0.5953 0.5953 0.6082 0.6082 0.6224 0.6224 0.6280 0.6280 3.7329 3.7329 3.8944 3.8944 5.5193 5.5193 5.7305 5.7305 5.8350 5.8350 6.0024 6.0024 6.0924 6.0924 6.6458 6.6458 6.9266 6.9266 7.0941 7.0941 7.1085 7.1085 7.1663 7.1663 7.2269 7.2269 7.4055 7.4055 7.4987 7.4987 7.5772 7.5772 8.0300 8.0300 8.2127 8.2127 8.6021 8.6021 8.7914 8.7914 8.8169 8.8169 8.9801 8.9801 9.3320 9.3320 9.6123 9.6123 9.8404 9.8404 9.9119 9.9119 9.9682 9.9682 10.2544 10.2544 10.2737 10.2737 10.3366 10.3366 10.4412 10.4412 10.7142 10.7142 11.0357 11.0357 11.8558 11.8558 12.1411 12.1411 12.3936 12.3936 12.6133 12.6133 12.7014 12.7014 12.9228 12.9228 13.2252 13.2252 13.3910 13.3910 13.6578 13.6578 13.6736 13.6736 13.8435 13.8435 13.9893 13.9893 14.2481 14.2481 14.2737 14.2737 14.4989 14.4989 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 0.3973 ( 12560 PWs) bands (ev): -49.6727 -49.6727 -49.4829 -49.4829 -49.4829 -49.4829 -49.4675 -49.4675 -49.3810 -49.3810 -49.3808 -49.3808 -25.5642 -25.5642 -25.5565 -25.5565 -25.4988 -25.4988 -25.4353 -25.4353 -25.4156 -25.4156 -25.0379 -25.0379 -23.3858 -23.3858 -23.2289 -23.2289 -23.2216 -23.2216 -23.1307 -23.1307 -23.0117 -23.0117 -22.9353 -22.9353 -22.8421 -22.8421 -22.7996 -22.7996 -22.5143 -22.5142 -22.4902 -22.4902 -22.4298 -22.4298 -22.4130 -22.4130 -3.0835 -3.0835 -2.7746 -2.7746 -2.7019 -2.7019 -2.5892 -2.5892 -2.4938 -2.4938 -2.4293 -2.4293 -1.4975 -1.4975 -1.4581 -1.4581 -1.3353 -1.3353 -1.3020 -1.3020 0.5524 0.5524 0.5701 0.5701 0.5980 0.5980 0.6077 0.6077 0.6249 0.6249 0.6341 0.6341 3.8533 3.8533 4.0247 4.0247 5.5931 5.5931 5.7921 5.7921 5.8634 5.8634 6.0765 6.0765 6.2995 6.2995 6.4217 6.4217 6.5717 6.5717 6.6600 6.6600 6.7210 6.7210 6.8446 6.8446 7.2489 7.2489 7.4802 7.4802 7.6130 7.6130 7.8188 7.8188 7.8645 7.8645 8.2923 8.2923 8.3635 8.3635 8.6529 8.6529 9.0661 9.0661 9.3185 9.3185 9.5587 9.5587 9.6485 9.6485 9.6808 9.6808 9.8207 9.8207 9.8973 9.8973 9.9712 9.9712 10.0761 10.0761 10.1857 10.1857 10.2255 10.2255 10.6677 10.6677 10.8967 10.8967 12.0049 12.0049 12.1408 12.1408 12.2943 12.2943 12.5384 12.5384 12.6522 12.6522 12.7992 12.7992 12.9281 12.9281 13.0983 13.0983 13.3904 13.3904 13.5280 13.5280 13.7435 13.7435 13.9475 13.9475 14.2572 14.2572 14.3022 14.3022 14.5529 14.5529 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 0.7947 ( 12556 PWs) bands (ev): -49.6100 -49.6100 -49.5317 -49.5317 -49.4514 -49.4514 -49.4513 -49.4513 -49.4125 -49.4125 -49.4124 -49.4124 -25.5433 -25.5433 -25.5270 -25.5270 -25.4854 -25.4854 -25.4794 -25.4794 -25.3546 -25.3546 -25.1791 -25.1791 -23.3601 -23.3601 -23.3182 -23.3181 -23.1623 -23.1623 -23.0507 -23.0507 -23.0180 -23.0180 -22.9145 -22.9145 -22.7962 -22.7962 -22.6536 -22.6536 -22.6107 -22.6107 -22.5303 -22.5303 -22.4864 -22.4864 -22.4360 -22.4360 -2.8757 -2.8757 -2.7259 -2.7259 -2.6503 -2.6503 -2.5982 -2.5982 -2.4595 -2.4595 -2.4375 -2.4375 -1.4747 -1.4747 -1.4583 -1.4583 -1.3137 -1.3137 -1.2985 -1.2985 0.5595 0.5595 0.5730 0.5730 0.5980 0.5980 0.6119 0.6119 0.6385 0.6385 0.6457 0.6457 4.1005 4.1005 4.1968 4.1968 5.5070 5.5070 5.6079 5.6079 5.7016 5.7016 5.9594 5.9594 6.0416 6.0416 6.3131 6.3131 6.5002 6.5002 6.5715 6.5715 6.7707 6.7707 6.8835 6.8835 7.3579 7.3579 7.6156 7.6156 7.7301 7.7301 7.9015 7.9015 8.0671 8.0671 8.1945 8.1945 8.3264 8.3264 8.9138 8.9138 9.0511 9.0511 9.1025 9.1025 9.1900 9.1900 9.2517 9.2517 9.3466 9.3466 9.3794 9.3794 9.5178 9.5178 9.5881 9.5881 9.6519 9.6519 9.8414 9.8414 10.2760 10.2760 10.4906 10.4906 11.2325 11.2325 12.0326 12.0326 12.2876 12.2876 12.5178 12.5178 12.6647 12.6647 12.7459 12.7459 12.8232 12.8232 12.8594 12.8594 12.9916 12.9916 13.1810 13.1810 13.3603 13.3603 13.5618 13.5618 13.6812 13.6812 13.8623 13.8623 14.0829 14.0829 14.2359 14.2359 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 ( 12561 PWs) bands (ev): -49.6964 -49.6964 -49.4949 -49.4949 -49.4949 -49.4949 -49.4428 -49.4428 -49.3689 -49.3689 -49.3689 -49.3689 -25.5652 -25.5652 -25.5630 -25.5630 -25.5566 -25.5566 -25.4178 -25.4178 -25.3840 -25.3840 -24.9841 -24.9841 -23.4020 -23.4020 -23.2325 -23.2325 -23.1842 -23.1842 -23.1050 -23.1050 -23.0760 -23.0760 -22.9913 -22.9913 -22.8695 -22.8695 -22.8152 -22.8152 -22.4946 -22.4946 -22.4750 -22.4750 -22.4619 -22.4619 -22.3371 -22.3371 -3.0706 -3.0706 -2.8799 -2.8799 -2.8319 -2.8319 -2.5939 -2.5939 -2.5249 -2.5249 -2.3786 -2.3786 -1.4889 -1.4889 -1.4722 -1.4722 -1.3859 -1.3859 -1.2774 -1.2774 0.5326 0.5326 0.5672 0.5672 0.5966 0.5966 0.6115 0.6115 0.6227 0.6227 0.6278 0.6278 3.9240 3.9240 3.9438 3.9438 5.2939 5.2939 5.7759 5.7759 6.0494 6.0494 6.0515 6.0515 6.1472 6.1472 6.7537 6.7537 6.7644 6.7644 6.7646 6.7646 6.9233 6.9233 6.9236 6.9236 7.2155 7.2155 7.2344 7.2344 7.5042 7.5042 7.9156 7.9156 7.9437 7.9437 8.0626 8.0626 8.7745 8.7745 8.9323 8.9323 8.9584 8.9584 9.0050 9.0050 9.2911 9.2911 9.4918 9.4918 9.9384 9.9384 9.9677 9.9677 10.1098 10.1098 10.1698 10.1698 10.2551 10.2551 10.3370 10.3370 10.4092 10.4092 10.9087 10.9087 11.0184 11.0184 12.1500 12.1500 12.1986 12.1986 12.4893 12.4893 12.5653 12.5653 12.8329 12.8329 12.9093 12.9093 13.0055 13.0055 13.2993 13.2993 13.3783 13.3783 13.5368 13.5368 13.8270 13.8270 13.8626 13.8626 14.2213 14.2213 14.4515 14.4515 14.4925 14.4926 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 0.3973 ( 12564 PWs) bands (ev): -49.6727 -49.6727 -49.4829 -49.4829 -49.4829 -49.4829 -49.4675 -49.4675 -49.3809 -49.3809 -49.3809 -49.3809 -25.5643 -25.5643 -25.5565 -25.5565 -25.4988 -25.4988 -25.4353 -25.4353 -25.4156 -25.4156 -25.0379 -25.0379 -23.3858 -23.3858 -23.2289 -23.2289 -23.2216 -23.2216 -23.1307 -23.1307 -23.0117 -23.0117 -22.9354 -22.9354 -22.8421 -22.8421 -22.7996 -22.7996 -22.5143 -22.5143 -22.4902 -22.4902 -22.4298 -22.4298 -22.4130 -22.4130 -2.9809 -2.9809 -2.8139 -2.8139 -2.7678 -2.7678 -2.6053 -2.6053 -2.5319 -2.5319 -2.3801 -2.3801 -1.4804 -1.4804 -1.4644 -1.4644 -1.3792 -1.3792 -1.2786 -1.2786 0.5338 0.5338 0.5766 0.5766 0.5950 0.5950 0.6065 0.6065 0.6322 0.6322 0.6326 0.6326 4.0353 4.0353 4.0546 4.0546 5.4596 5.4596 5.8021 5.8021 6.0306 6.0306 6.0899 6.0899 6.4036 6.4036 6.4065 6.4065 6.5939 6.5939 6.6264 6.6264 6.7484 6.7484 6.7837 6.7837 7.0235 7.0235 7.1860 7.1860 7.1927 7.1927 7.8853 7.8853 8.1700 8.1700 8.1833 8.1833 8.4976 8.4976 8.7588 8.7588 9.1563 9.1563 9.1841 9.1841 9.5537 9.5537 9.6515 9.6515 9.6992 9.6992 9.8515 9.8515 9.8560 9.8560 9.9468 9.9468 10.1226 10.1226 10.1625 10.1625 10.1925 10.1925 10.8636 10.8636 10.9049 10.9049 12.1216 12.1216 12.1569 12.1569 12.3962 12.3962 12.4133 12.4133 12.7500 12.7500 12.9132 12.9132 12.9214 12.9214 13.1126 13.1126 13.4952 13.4952 13.5243 13.5243 13.7050 13.7050 13.9574 13.9574 14.3104 14.3104 14.3312 14.3312 14.3832 14.3832 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 0.7947 ( 12513 PWs) bands (ev): -49.6099 -49.6099 -49.5317 -49.5317 -49.4513 -49.4513 -49.4513 -49.4513 -49.4123 -49.4123 -49.4123 -49.4123 -25.5433 -25.5433 -25.5270 -25.5270 -25.4853 -25.4853 -25.4793 -25.4793 -25.3546 -25.3546 -25.1790 -25.1790 -23.3600 -23.3600 -23.3181 -23.3181 -23.1623 -23.1623 -23.0507 -23.0507 -23.0179 -23.0179 -22.9144 -22.9144 -22.7962 -22.7962 -22.6535 -22.6535 -22.6106 -22.6106 -22.5303 -22.5303 -22.4864 -22.4864 -22.4360 -22.4360 -2.8225 -2.8225 -2.6782 -2.6782 -2.6500 -2.6500 -2.6342 -2.6342 -2.5701 -2.5701 -2.3929 -2.3929 -1.4655 -1.4655 -1.4512 -1.4512 -1.3628 -1.3628 -1.2822 -1.2822 0.5370 0.5370 0.5796 0.5796 0.5936 0.5936 0.6116 0.6116 0.6409 0.6409 0.6496 0.6497 4.2213 4.2213 4.2392 4.2392 5.6168 5.6168 5.6269 5.6269 5.8452 5.8452 5.8960 5.8960 6.1096 6.1096 6.1350 6.1350 6.2873 6.2873 6.7172 6.7172 6.7855 6.7855 6.9041 6.9041 7.3854 7.3854 7.5329 7.5329 7.5471 7.5471 7.8073 7.8073 8.0268 8.0268 8.1624 8.1624 8.1726 8.1726 8.9529 8.9529 9.0096 9.0096 9.0140 9.0140 9.1753 9.1753 9.2496 9.2496 9.2672 9.2672 9.3022 9.3022 9.5571 9.5571 9.6388 9.6388 9.7544 9.7544 9.7959 9.7959 10.7007 10.7007 10.7133 10.7133 10.9797 10.9797 12.1165 12.1165 12.1434 12.1434 12.4673 12.4673 12.7409 12.7409 12.8127 12.8127 12.8129 12.8129 12.9849 12.9849 12.9856 12.9856 13.2616 13.2616 13.5832 13.5832 13.6251 13.6251 13.7014 13.7014 14.0885 14.0885 14.1579 14.1579 14.1998 14.1998 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 11.5157 ev ! total energy = -1195.49865092 Ry Harris-Foulkes estimate = -1195.49865093 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -829.76364051 Ry hartree contribution = 482.11161622 Ry xc contribution = -221.17478005 Ry ewald contribution = -626.67184653 Ry smearing contrib. (-TS) = -0.00000005 Ry convergence has been achieved in 11 iterations Writing output data file TlxMoSex3.save init_run : 3.22s CPU 3.33s WALL ( 1 calls) electrons : 103.45s CPU 104.49s WALL ( 1 calls) Called by init_run: wfcinit : 2.66s CPU 2.69s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 89.58s CPU 90.44s WALL ( 11 calls) sum_band : 12.13s CPU 12.27s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.10s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.09s WALL ( 12 calls) newd : 1.62s CPU 1.66s WALL ( 12 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 207 calls) cegterg : 87.82s CPU 88.62s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.13s CPU 1.12s WALL ( 99 calls) addusdens : 0.88s CPU 0.90s WALL ( 11 calls) Called by *egterg: h_psi : 53.63s CPU 54.39s WALL ( 456 calls) s_psi : 5.10s CPU 5.10s WALL ( 456 calls) g_psi : 0.10s CPU 0.07s WALL ( 348 calls) cdiaghg : 21.97s CPU 21.97s WALL ( 447 calls) cegterg:over : 3.79s CPU 3.87s WALL ( 348 calls) cegterg:upda : 2.53s CPU 2.56s WALL ( 348 calls) cegterg:last : 1.02s CPU 1.03s WALL ( 99 calls) cdiaghg:chol : 1.22s CPU 1.14s WALL ( 447 calls) cdiaghg:inve : 0.88s CPU 0.91s WALL ( 447 calls) cdiaghg:para : 1.81s CPU 1.78s WALL ( 894 calls) Called by h_psi: h_psi:vloc : 45.31s CPU 45.98s WALL ( 456 calls) h_psi:vnl : 8.24s CPU 8.32s WALL ( 456 calls) add_vuspsi : 4.36s CPU 4.35s WALL ( 456 calls) General routines calbec : 5.31s CPU 5.41s WALL ( 555 calls) fft : 0.25s CPU 0.24s WALL ( 356 calls) ffts : 0.04s CPU 0.04s WALL ( 92 calls) fftw : 51.00s CPU 51.93s WALL ( 226392 calls) interpolate : 0.12s CPU 0.11s WALL ( 92 calls) Parallel routines fft_scatter : 27.83s CPU 28.74s WALL ( 226840 calls) PWSCF : 1m52.64s CPU 1m55.71s WALL This run was terminated on: 7:50:47 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=