Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7: 5 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 26 7 2260 2260 339 Max 27 27 8 2283 2283 358 Sum 955 955 283 81769 81769 12457 bravais-lattice index = 14 lattice parameter (alat) = 6.6386 a.u. unit-cell volume = 847.4641 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.638607 celldm(2)= 1.000000 celldm(3)= 3.344720 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 3.344720 ) 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 0.298979 ) PseudoPot. # 1 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 Ti 12.00 47.86700 Ti( 1.00) P 5.00 30.97380 P( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6723598 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6723598 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6723598 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6723598 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6723598 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6723598 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6723598 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6723598 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6723598 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.6723598 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6723598 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.6723598 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0996596), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0996596), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0996596), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0996596), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0996596), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0996596), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0996596), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0996596), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0996596), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0996596), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 81769 G-vectors FFT dimensions: ( 40, 40, 128) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.79 Mb ( 634, 82) NL pseudopotentials 1.32 Mb ( 317, 272) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2264) G-vector shells 0.01 Mb ( 1026) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.17 Mb ( 634, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 67.55162, renormalised to 68.00000 Starting wfc are 32 randomized atomic wfcs + 50 random wfc total cpu time spent up to now is 3.2 secs per-process dynamical memory: 38.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.4 total cpu time spent up to now is 20.0 secs total energy = -517.79947093 Ry Harris-Foulkes estimate = -518.45636174 Ry estimated scf accuracy < 0.84663745 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 6.3 total cpu time spent up to now is 31.2 secs total energy = -517.67373853 Ry Harris-Foulkes estimate = -519.09677834 Ry estimated scf accuracy < 4.09661083 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-03, avg # of iterations = 3.9 total cpu time spent up to now is 39.1 secs total energy = -518.36779874 Ry Harris-Foulkes estimate = -518.37030064 Ry estimated scf accuracy < 0.00865484 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-05, avg # of iterations = 10.2 total cpu time spent up to now is 52.7 secs total energy = -518.37056695 Ry Harris-Foulkes estimate = -518.37159803 Ry estimated scf accuracy < 0.00191265 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-06, avg # of iterations = 4.3 total cpu time spent up to now is 60.9 secs total energy = -518.37100334 Ry Harris-Foulkes estimate = -518.37162066 Ry estimated scf accuracy < 0.00168285 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 2.8 total cpu time spent up to now is 67.1 secs total energy = -518.37126167 Ry Harris-Foulkes estimate = -518.37126667 Ry estimated scf accuracy < 0.00001333 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-08, avg # of iterations = 5.0 total cpu time spent up to now is 76.8 secs total energy = -518.37128303 Ry Harris-Foulkes estimate = -518.37128601 Ry estimated scf accuracy < 0.00000809 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-08, avg # of iterations = 2.8 total cpu time spent up to now is 83.0 secs total energy = -518.37128427 Ry Harris-Foulkes estimate = -518.37128430 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 5.0 total cpu time spent up to now is 92.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10251 PWs) bands (ev): -44.7870 -44.7870 -44.7819 -44.7819 -44.7679 -44.7679 -44.7628 -44.7628 -21.4966 -21.4966 -21.4717 -21.4717 -21.4513 -21.4513 -21.4325 -21.4325 -20.8742 -20.8742 -20.8354 -20.8354 -20.8242 -20.8242 -20.8178 -20.8178 -20.8042 -20.8042 -20.7978 -20.7978 -20.7613 -20.7613 -20.7147 -20.7147 -0.1783 -0.1783 0.6600 0.6600 0.8142 0.8142 2.2068 2.2068 6.1880 6.1880 8.6496 8.6496 8.9159 8.9159 9.4272 9.4272 9.4429 9.4429 10.2735 10.2735 10.2875 10.2875 10.3057 10.3057 10.3206 10.3206 11.3948 11.3948 12.1914 12.1914 12.1934 12.1934 12.2469 12.2469 12.2724 12.2724 12.8287 12.8287 12.8470 12.8470 12.8965 12.8965 13.0774 13.0774 13.0946 13.0946 13.1828 13.1828 13.1937 13.1937 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 0.0000 0.0000 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 0.0997 ( 10263 PWs) bands (ev): -44.7859 -44.7859 -44.7835 -44.7835 -44.7663 -44.7663 -44.7638 -44.7638 -21.4920 -21.4920 -21.4805 -21.4805 -21.4440 -21.4440 -21.4356 -21.4356 -20.8669 -20.8669 -20.8486 -20.8486 -20.8229 -20.8229 -20.8198 -20.8198 -20.8021 -20.8021 -20.7991 -20.7991 -20.7462 -20.7462 -20.7239 -20.7239 -0.0712 -0.0712 0.2404 0.2404 1.3500 1.3500 1.9339 1.9339 6.5930 6.5930 7.5631 7.5631 9.5245 9.5245 9.5402 9.5402 9.8143 9.8143 9.8297 9.8297 10.0162 10.0162 10.9343 10.9343 10.9460 10.9460 10.9988 10.9988 11.7054 11.7054 11.7074 11.7074 12.2763 12.2763 12.2783 12.2783 12.5145 12.5145 12.5191 12.5191 12.9434 12.9434 13.0805 13.0805 13.3645 13.3645 13.3701 13.3701 13.7083 13.7095 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 0.9894 0.9894 0.9852 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 10277 PWs) bands (ev): -44.7856 -44.7856 -44.7808 -44.7808 -44.7666 -44.7666 -44.7618 -44.7618 -21.4993 -21.4993 -21.4767 -21.4767 -21.4564 -21.4564 -21.4393 -21.4393 -20.8746 -20.8746 -20.8408 -20.8408 -20.8309 -20.8309 -20.8275 -20.8275 -20.8124 -20.8124 -20.8069 -20.8069 -20.7600 -20.7600 -20.7170 -20.7170 0.0440 0.0440 0.8306 0.8306 0.9836 0.9836 2.2325 2.2325 6.4454 6.4454 8.5583 8.5583 8.7295 8.7295 9.1937 9.1937 9.4865 9.4865 9.9590 9.9590 10.0668 10.0668 10.2616 10.2616 10.2801 10.2801 10.9265 10.9265 11.2494 11.2494 11.6009 11.6009 11.6097 11.6097 12.4420 12.4420 12.6637 12.6637 12.6761 12.6761 12.8555 12.8555 13.0046 13.0046 13.4076 13.4076 13.6828 13.6828 13.7826 13.7826 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 0.9999 0.9999 0.0016 0.0016 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.0997 ( 10286 PWs) bands (ev): -44.7846 -44.7846 -44.7823 -44.7823 -44.7651 -44.7651 -44.7628 -44.7628 -21.4950 -21.4950 -21.4845 -21.4845 -21.4499 -21.4499 -21.4422 -21.4422 -20.8677 -20.8677 -20.8509 -20.8509 -20.8319 -20.8319 -20.8293 -20.8293 -20.8104 -20.8104 -20.8076 -20.8076 -20.7464 -20.7464 -20.7257 -20.7257 0.1457 0.1457 0.4402 0.4402 1.4737 1.4737 1.9967 1.9967 6.7889 6.7889 7.6198 7.6198 9.2838 9.2838 9.5455 9.5455 9.5768 9.5768 9.6965 9.6965 9.8434 9.8434 10.4769 10.4769 10.5913 10.5913 10.8193 10.8193 10.9294 10.9294 11.3673 11.3673 11.8833 11.8833 12.2166 12.2166 12.4139 12.4139 12.5606 12.5606 13.2202 13.2202 13.3997 13.3997 13.5815 13.5815 13.6235 13.6235 13.7563 13.7563 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 0.7587 0.7587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 10282 PWs) bands (ev): -44.7821 -44.7821 -44.7783 -44.7783 -44.7632 -44.7632 -44.7594 -44.7594 -21.5060 -21.5060 -21.4895 -21.4895 -21.4690 -21.4690 -21.4566 -21.4566 -20.8768 -20.8768 -20.8598 -20.8598 -20.8507 -20.8507 -20.8467 -20.8467 -20.8302 -20.8302 -20.8218 -20.8218 -20.7562 -20.7562 -20.7223 -20.7223 0.6640 0.6640 1.2887 1.2887 1.4361 1.4361 2.2950 2.2950 7.1518 7.1518 8.0369 8.0369 8.0567 8.0567 8.5891 8.5891 9.1176 9.1176 9.5382 9.5382 9.7914 9.7914 9.8450 9.8450 10.1454 10.1454 10.1679 10.1679 10.2958 10.2958 11.0854 11.0854 11.3200 11.3200 12.1508 12.1508 12.5011 12.5011 12.8846 12.8846 13.0474 13.0474 13.1230 13.1230 13.5741 13.5741 13.7727 13.7727 14.0167 14.0167 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 0.9960 0.9960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0997 ( 10258 PWs) bands (ev): -44.7813 -44.7813 -44.7794 -44.7794 -44.7621 -44.7621 -44.7603 -44.7603 -21.5027 -21.5027 -21.4949 -21.4949 -21.4646 -21.4646 -21.4588 -21.4588 -20.8715 -20.8715 -20.8611 -20.8611 -20.8534 -20.8534 -20.8513 -20.8513 -20.8279 -20.8279 -20.8239 -20.8239 -20.7460 -20.7460 -20.7294 -20.7294 0.7483 0.7483 0.9889 0.9889 1.7904 1.7904 2.1478 2.1478 7.2864 7.2864 7.6186 7.6186 8.4981 8.4981 8.7469 8.7469 8.9364 8.9364 9.2652 9.2652 9.6118 9.6118 9.8256 9.8256 10.2320 10.2320 10.3505 10.3505 10.5563 10.5563 10.9237 10.9237 11.4004 11.4004 11.7310 11.7310 12.8580 12.8580 12.9302 12.9302 12.9928 12.9928 13.4175 13.4175 13.5266 13.5266 13.7807 13.7807 13.8035 13.8035 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 0.0000 0.0000 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 0.4330-0.0000 ( 10210 PWs) bands (ev): -44.7784 -44.7784 -44.7760 -44.7760 -44.7597 -44.7597 -44.7573 -44.7573 -21.5129 -21.5129 -21.5037 -21.5037 -21.4819 -21.4819 -21.4752 -21.4752 -20.8836 -20.8836 -20.8805 -20.8805 -20.8724 -20.8724 -20.8677 -20.8677 -20.8426 -20.8426 -20.8292 -20.8292 -20.7507 -20.7507 -20.7282 -20.7282 1.4983 1.4983 1.8458 1.8458 1.9783 1.9783 2.3466 2.3466 7.0117 7.0117 7.1877 7.1877 7.8389 7.8389 8.0944 8.0944 8.0951 8.0951 9.3558 9.3558 9.4225 9.4225 9.7828 9.7828 9.9783 9.9783 10.0203 10.0203 10.0296 10.0296 10.8814 10.8814 10.9818 10.9818 11.9099 11.9099 12.4152 12.4152 13.2233 13.2233 13.5278 13.5278 13.7028 13.7028 13.7464 13.7464 13.9407 13.9407 14.1356 14.1356 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 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 0.4330 0.0997 ( 10223 PWs) bands (ev): -44.7779 -44.7779 -44.7767 -44.7767 -44.7590 -44.7590 -44.7578 -44.7578 -21.5109 -21.5109 -21.5064 -21.5064 -21.4798 -21.4798 -21.4765 -21.4765 -20.8811 -20.8811 -20.8781 -20.8781 -20.8752 -20.8752 -20.8710 -20.8710 -20.8392 -20.8392 -20.8327 -20.8327 -20.7444 -20.7444 -20.7332 -20.7332 1.5508 1.5508 1.6946 1.6946 2.1349 2.1349 2.2891 2.2891 7.0597 7.0597 7.1570 7.1570 7.7686 7.7686 7.8146 7.8146 8.6137 8.6137 9.1422 9.1422 9.4934 9.4934 9.7007 9.7007 9.8122 9.8122 9.9656 9.9656 10.4218 10.4218 10.8036 10.8036 11.0362 11.0362 11.4714 11.4714 12.9038 12.9038 13.3647 13.3647 13.4739 13.4739 13.5160 13.5160 13.7243 13.7243 13.9181 13.9181 14.0546 14.0546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 10198 PWs) bands (ev): -44.7768 -44.7768 -44.7752 -44.7752 -44.7581 -44.7581 -44.7565 -44.7565 -21.5152 -21.5152 -21.5106 -21.5106 -21.4866 -21.4866 -21.4839 -21.4839 -20.8895 -20.8895 -20.8887 -20.8887 -20.8790 -20.8790 -20.8782 -20.8782 -20.8453 -20.8453 -20.8317 -20.8317 -20.7473 -20.7473 -20.7316 -20.7316 2.0205 2.0205 2.1249 2.1249 2.2265 2.2265 2.3329 2.3329 6.3518 6.3518 6.8039 6.8039 7.4039 7.4039 7.9197 7.9197 8.8004 8.8004 8.8594 8.8594 9.3326 9.3326 9.8139 9.8139 9.9264 9.9264 9.9653 9.9653 9.9750 9.9750 10.6507 10.6507 11.0193 11.0193 11.8889 11.8889 12.3860 12.3860 13.3617 13.3617 13.7394 13.7394 13.8984 13.8984 13.9865 13.9865 14.0503 14.0503 14.2712 14.2712 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0997 ( 10242 PWs) bands (ev): -44.7764 -44.7764 -44.7756 -44.7756 -44.7577 -44.7577 -44.7569 -44.7569 -21.5141 -21.5141 -21.5118 -21.5118 -21.4859 -21.4859 -21.4845 -21.4845 -20.8884 -20.8884 -20.8859 -20.8859 -20.8826 -20.8826 -20.8796 -20.8796 -20.8416 -20.8416 -20.8349 -20.8349 -20.7431 -20.7431 -20.7352 -20.7352 2.0389 2.0389 2.0865 2.0865 2.2654 2.2654 2.3140 2.3140 6.4363 6.4363 6.6489 6.6489 7.5496 7.5496 7.7863 7.7863 8.9150 8.9150 8.9337 8.9337 9.4073 9.4073 9.6252 9.6252 9.7412 9.7412 9.7878 9.7878 10.3960 10.3960 10.8162 10.8162 10.9016 10.9016 11.4231 11.4231 12.8747 12.8747 13.4535 13.4535 13.6182 13.6182 13.9179 13.9179 13.9421 13.9421 14.0193 14.0193 14.3093 14.3097 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 0.0000 0.0000 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 = 0.1250 0.2165-0.0000 ( 10269 PWs) bands (ev): -44.7831 -44.7831 -44.7791 -44.7791 -44.7642 -44.7642 -44.7601 -44.7601 -21.5039 -21.5039 -21.4856 -21.4856 -21.4652 -21.4652 -21.4514 -21.4514 -20.8756 -20.8756 -20.8537 -20.8537 -20.8441 -20.8441 -20.8409 -20.8409 -20.8255 -20.8255 -20.8194 -20.8194 -20.7576 -20.7576 -20.7208 -20.7208 0.4663 0.4663 1.1458 1.1458 1.2957 1.2957 2.2774 2.2774 6.9306 6.9306 8.2701 8.2701 8.2968 8.2968 8.8390 8.8390 9.5232 9.5232 9.6728 9.6728 9.6868 9.6868 9.9782 9.9782 10.0553 10.0553 10.2272 10.2272 10.4655 10.4655 10.6804 10.6804 11.8453 11.8453 12.5844 12.5844 12.6274 12.6274 12.6469 12.6469 12.8125 12.8125 12.8589 12.8589 13.7763 13.7763 13.8841 13.8841 13.9183 13.9183 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 0.3533 0.3533 0.0227 0.0227 0.0055 0.0055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.0997 ( 10278 PWs) bands (ev): -44.7823 -44.7823 -44.7803 -44.7803 -44.7630 -44.7630 -44.7610 -44.7610 -21.5004 -21.5004 -21.4917 -21.4917 -21.4602 -21.4602 -21.4538 -21.4538 -20.8697 -20.8697 -20.8569 -20.8569 -20.8470 -20.8470 -20.8451 -20.8451 -20.8237 -20.8237 -20.8203 -20.8203 -20.7463 -20.7463 -20.7285 -20.7285 0.5565 0.5565 0.8156 0.8156 1.6946 1.6946 2.1041 2.1041 7.1450 7.1450 7.6627 7.6627 8.8934 8.8934 8.9600 8.9600 9.2987 9.2987 9.4161 9.4161 9.6438 9.6438 9.8846 9.8846 10.2577 10.2577 10.3194 10.3194 10.5556 10.5556 10.6293 10.6293 11.8790 11.8790 12.1262 12.1262 12.5709 12.5709 12.7008 12.7008 13.1706 13.1706 13.1896 13.1896 13.7069 13.7069 13.7155 13.7155 14.0240 14.0240 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 0.5970 0.5970 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 10229 PWs) bands (ev): -44.7795 -44.7795 -44.7767 -44.7767 -44.7608 -44.7608 -44.7579 -44.7579 -21.5108 -21.5108 -21.4990 -21.4990 -21.4779 -21.4779 -21.4691 -21.4691 -20.8796 -20.8796 -20.8734 -20.8734 -20.8661 -20.8661 -20.8587 -20.8587 -20.8417 -20.8417 -20.8307 -20.8307 -20.7531 -20.7531 -20.7268 -20.7268 1.2064 1.2064 1.6624 1.6624 1.8039 1.8039 2.3403 2.3403 7.5935 7.5935 7.6335 7.6335 7.7752 7.7752 8.2361 8.2361 8.3831 8.3831 9.3252 9.3252 9.5617 9.5617 9.6412 9.6412 9.6781 9.6781 9.8318 9.8318 9.9940 9.9940 10.1594 10.1594 11.9321 11.9321 12.2457 12.2457 12.5936 12.5936 13.0092 13.0092 13.1677 13.1677 13.4405 13.4405 13.8845 13.8845 13.9288 13.9288 14.0414 14.0414 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 0.2178 0.2178 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 = 0.1250 0.3608 0.0997 ( 10232 PWs) bands (ev): -44.7789 -44.7789 -44.7775 -44.7775 -44.7600 -44.7600 -44.7585 -44.7585 -21.5084 -21.5084 -21.5026 -21.5026 -21.4750 -21.4750 -21.4708 -21.4708 -20.8759 -20.8759 -20.8716 -20.8716 -20.8687 -20.8687 -20.8635 -20.8635 -20.8391 -20.8391 -20.8333 -20.8333 -20.7456 -20.7456 -20.7326 -20.7326 1.2720 1.2720 1.4549 1.4549 2.0313 2.0313 2.2544 2.2544 7.5209 7.5209 7.5849 7.5849 7.8953 7.8953 8.1595 8.1595 8.6250 8.6250 9.1159 9.1159 9.4691 9.4691 9.5893 9.5893 9.8407 9.8407 9.9403 9.9403 9.9757 9.9757 10.1006 10.1006 11.9018 11.9018 12.0120 12.0120 12.9405 12.9405 13.1495 13.1495 13.2478 13.2478 13.3472 13.3472 13.6890 13.6890 13.8190 13.8190 14.0779 14.0779 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 0.0000 0.0000 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 = 0.1250 0.5052-0.0000 ( 10229 PWs) bands (ev): -44.7768 -44.7768 -44.7752 -44.7752 -44.7581 -44.7581 -44.7565 -44.7565 -21.5152 -21.5152 -21.5097 -21.5097 -21.4864 -21.4864 -21.4827 -21.4827 -20.8904 -20.8904 -20.8860 -20.8860 -20.8771 -20.8771 -20.8737 -20.8737 -20.8494 -20.8494 -20.8364 -20.8364 -20.7481 -20.7481 -20.7326 -20.7326 1.9521 1.9521 2.1070 2.1070 2.2302 2.2302 2.3623 2.3623 6.7019 6.7019 7.0427 7.0427 7.5561 7.5561 7.9508 7.9508 8.5739 8.5739 9.0939 9.0939 9.2135 9.2135 9.5335 9.5335 9.5424 9.5424 9.5970 9.5970 9.8326 9.8326 9.8652 9.8652 11.9052 11.9052 12.1567 12.1567 12.7799 12.7799 13.3306 13.3306 13.5917 13.5917 13.9637 13.9637 13.9962 13.9962 14.0192 14.0192 14.1865 14.1866 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 0.0000 0.0000 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 = 0.1250 0.5052 0.0997 ( 10225 PWs) bands (ev): -44.7764 -44.7764 -44.7756 -44.7756 -44.7577 -44.7577 -44.7569 -44.7569 -21.5139 -21.5139 -21.5112 -21.5112 -21.4854 -21.4854 -21.4835 -21.4835 -20.8883 -20.8883 -20.8853 -20.8853 -20.8790 -20.8790 -20.8762 -20.8762 -20.8459 -20.8459 -20.8391 -20.8391 -20.7440 -20.7440 -20.7362 -20.7362 1.9795 1.9795 2.0497 2.0497 2.2817 2.2817 2.3407 2.3407 6.7722 6.7722 6.9375 6.9375 7.6389 7.6389 7.8168 7.8168 8.7751 8.7751 9.0703 9.0703 9.2112 9.2112 9.3701 9.3701 9.5973 9.5973 9.6740 9.6740 9.7895 9.7895 9.8576 9.8576 11.8945 11.8945 11.9879 11.9879 13.0628 13.0628 13.3420 13.3420 13.6809 13.6809 13.8468 13.8468 13.8666 13.8666 14.0225 14.0225 14.1936 14.1937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 10215 PWs) bands (ev): -44.7768 -44.7768 -44.7752 -44.7752 -44.7581 -44.7581 -44.7565 -44.7565 -21.5151 -21.5151 -21.5089 -21.5089 -21.4862 -21.4862 -21.4816 -21.4816 -20.8905 -20.8905 -20.8847 -20.8847 -20.8725 -20.8725 -20.8689 -20.8689 -20.8543 -20.8543 -20.8430 -20.8430 -20.7489 -20.7489 -20.7336 -20.7336 1.8977 1.8977 2.0894 2.0894 2.2240 2.2240 2.3892 2.3892 7.3789 7.3789 7.4234 7.4234 7.4926 7.4926 8.0514 8.0514 8.4414 8.4414 8.5910 8.5910 8.9474 8.9474 9.1847 9.1847 9.3706 9.3706 9.3808 9.3808 9.7110 9.7110 9.7702 9.7702 12.4401 12.4401 12.5781 12.5781 12.7472 12.7472 13.2795 13.2795 13.5788 13.5788 13.9724 13.9724 14.0358 14.0358 14.0611 14.0611 14.0930 14.0930 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 0.4645 0.4645 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0997 ( 10223 PWs) bands (ev): -44.7764 -44.7764 -44.7756 -44.7756 -44.7577 -44.7577 -44.7569 -44.7569 -21.5137 -21.5137 -21.5106 -21.5106 -21.4849 -21.4849 -21.4825 -21.4825 -20.8882 -20.8882 -20.8848 -20.8848 -20.8747 -20.8747 -20.8710 -20.8710 -20.8515 -20.8515 -20.8443 -20.8443 -20.7449 -20.7449 -20.7371 -20.7371 1.9308 1.9308 2.0167 2.0167 2.2900 2.2900 2.3628 2.3628 7.3782 7.3782 7.4435 7.4435 7.5558 7.5558 7.8297 7.8297 8.6264 8.6264 8.6453 8.6453 8.9220 8.9220 9.0627 9.0627 9.3667 9.3667 9.5656 9.5656 9.5873 9.5873 9.7546 9.7546 12.4670 12.4670 12.6162 12.6162 12.7763 12.7763 13.1500 13.1500 13.6240 13.6240 13.8577 13.8577 13.9360 13.9360 14.0469 14.0469 14.1647 14.1647 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 0.9997 0.9997 0.0502 0.0502 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 10258 PWs) bands (ev): -44.7754 -44.7754 -44.7748 -44.7748 -44.7568 -44.7568 -44.7561 -44.7561 -21.5160 -21.5160 -21.5138 -21.5138 -21.4889 -21.4889 -21.4872 -21.4872 -20.8966 -20.8966 -20.8907 -20.8907 -20.8731 -20.8731 -20.8698 -20.8698 -20.8601 -20.8601 -20.8500 -20.8500 -20.7452 -20.7452 -20.7385 -20.7385 2.2681 2.2681 2.2873 2.2873 2.4041 2.4041 2.4203 2.4203 7.0265 7.0265 7.3839 7.3839 7.5919 7.5919 7.7570 7.7570 8.1825 8.1825 8.2684 8.2684 9.0621 9.0621 9.1289 9.1289 9.1993 9.1993 9.3482 9.3482 9.5035 9.5035 9.5938 9.5938 12.5675 12.5675 12.7515 12.7515 13.2989 13.2989 13.3844 13.3844 13.5901 13.5901 13.6689 13.6689 13.8880 13.8880 14.0025 14.0025 14.1126 14.1126 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 0.6538 0.6538 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0997 ( 10212 PWs) bands (ev): -44.7753 -44.7753 -44.7750 -44.7750 -44.7566 -44.7566 -44.7563 -44.7563 -21.5155 -21.5155 -21.5142 -21.5142 -21.4887 -21.4887 -21.4874 -21.4874 -20.8944 -20.8944 -20.8912 -20.8912 -20.8760 -20.8760 -20.8719 -20.8719 -20.8572 -20.8572 -20.8495 -20.8495 -20.7437 -20.7437 -20.7401 -20.7401 2.2728 2.2728 2.2824 2.2824 2.4064 2.4064 2.4184 2.4184 7.0764 7.0764 7.2234 7.2234 7.7225 7.7225 7.7566 7.7566 8.2282 8.2282 8.3075 8.3075 8.9677 8.9677 8.9898 8.9898 9.1552 9.1552 9.3121 9.3121 9.6468 9.6468 9.6753 9.6753 12.6167 12.6167 12.7148 12.7148 13.2668 13.2668 13.2752 13.2752 13.6150 13.6150 13.6726 13.6726 13.9238 13.9238 14.0992 14.0992 14.1801 14.1802 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 0.0485 0.0485 0.0000 0.0000 0.0000 0.0000 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 12.5762 ev ! total energy = -518.37128435 Ry Harris-Foulkes estimate = -518.37128436 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -174.52820955 Ry hartree contribution = 112.45638957 Ry xc contribution = -75.24526116 Ry ewald contribution = -381.05379604 Ry smearing contrib. (-TS) = -0.00040718 Ry convergence has been achieved in 9 iterations Writing output data file TiP.save init_run : 2.07s CPU 2.15s WALL ( 1 calls) electrons : 88.87s CPU 89.75s WALL ( 1 calls) Called by init_run: wfcinit : 1.82s CPU 1.86s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 80.55s CPU 81.32s WALL ( 9 calls) sum_band : 7.35s CPU 7.42s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.94s CPU 0.96s WALL ( 10 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 380 calls) cegterg : 76.15s CPU 76.86s WALL ( 180 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.85s WALL ( 180 calls) addusdens : 0.28s CPU 0.29s WALL ( 9 calls) Called by *egterg: h_psi : 43.09s CPU 43.50s WALL ( 1211 calls) s_psi : 4.03s CPU 4.01s WALL ( 1211 calls) g_psi : 0.15s CPU 0.15s WALL ( 1011 calls) cdiaghg : 18.78s CPU 19.14s WALL ( 1191 calls) cegterg:over : 4.22s CPU 4.22s WALL ( 1011 calls) cegterg:upda : 4.22s CPU 4.16s WALL ( 1011 calls) cegterg:last : 1.46s CPU 1.47s WALL ( 221 calls) cdiaghg:chol : 1.08s CPU 1.15s WALL ( 1191 calls) cdiaghg:inve : 0.84s CPU 0.83s WALL ( 1191 calls) cdiaghg:para : 1.42s CPU 1.53s WALL ( 2382 calls) Called by h_psi: h_psi:vloc : 33.88s CPU 34.23s WALL ( 1211 calls) h_psi:vnl : 9.04s CPU 9.11s WALL ( 1211 calls) add_vuspsi : 5.00s CPU 4.97s WALL ( 1211 calls) General routines calbec : 5.13s CPU 5.24s WALL ( 1391 calls) fft : 0.05s CPU 0.08s WALL ( 186 calls) fftw : 36.32s CPU 36.76s WALL ( 246576 calls) Parallel routines fft_scatter : 12.37s CPU 12.26s WALL ( 246762 calls) PWSCF : 1m34.34s CPU 1m42.66s WALL This run was terminated on: 21: 8:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=