Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:21 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 file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 34 9 2034 2034 299 Max 35 35 10 2045 2045 312 Sum 1237 1237 349 73373 73373 11043 bravais-lattice index = 14 lattice parameter (alat) = 6.9961 a.u. unit-cell volume = 759.7227 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 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)= 6.996144 celldm(2)= 1.000000 celldm(3)= 2.218600 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.218600 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.450735 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Sb 5.00 121.76000 Sb( 1.00) Ti 12.00 47.86700 Ti( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1502449), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1502449), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1502449), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1502449), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1502449), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1502449), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1502449), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1502449), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1502449), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1502449), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 73373 G-vectors FFT dimensions: ( 40, 40, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 516, 50) NL pseudopotentials 0.65 Mb ( 258, 164) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.02 Mb ( 2043) G-vector shells 0.01 Mb ( 985) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.57 Mb ( 516, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.25 Mb ( 164, 2, 50) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 41.77355, renormalised to 42.00000 Starting wfc are 32 randomized atomic wfcs + 18 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 33.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.38E-04, avg # of iterations = 6.4 total cpu time spent up to now is 12.3 secs total energy = -294.26618737 Ry Harris-Foulkes estimate = -294.37713803 Ry estimated scf accuracy < 0.16178899 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 5.8 total cpu time spent up to now is 17.1 secs total energy = -294.13660183 Ry Harris-Foulkes estimate = -294.52748029 Ry estimated scf accuracy < 1.40079668 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 4.2 total cpu time spent up to now is 21.0 secs total energy = -294.34105458 Ry Harris-Foulkes estimate = -294.34780745 Ry estimated scf accuracy < 0.02443216 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.82E-05, avg # of iterations = 3.8 total cpu time spent up to now is 24.1 secs total energy = -294.34294319 Ry Harris-Foulkes estimate = -294.34665911 Ry estimated scf accuracy < 0.01070398 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-05, avg # of iterations = 3.8 total cpu time spent up to now is 27.2 secs total energy = -294.34474367 Ry Harris-Foulkes estimate = -294.34482658 Ry estimated scf accuracy < 0.00030823 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-07, avg # of iterations = 8.4 total cpu time spent up to now is 32.3 secs total energy = -294.34489794 Ry Harris-Foulkes estimate = -294.34491414 Ry estimated scf accuracy < 0.00005705 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-07, avg # of iterations = 3.0 total cpu time spent up to now is 35.0 secs total energy = -294.34490083 Ry Harris-Foulkes estimate = -294.34490378 Ry estimated scf accuracy < 0.00000837 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 4.2 total cpu time spent up to now is 38.5 secs total energy = -294.34490351 Ry Harris-Foulkes estimate = -294.34490476 Ry estimated scf accuracy < 0.00000376 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-09, avg # of iterations = 3.2 total cpu time spent up to now is 41.4 secs total energy = -294.34490411 Ry Harris-Foulkes estimate = -294.34490411 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-11, avg # of iterations = 5.5 total cpu time spent up to now is 46.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9141 PWs) bands (ev): -46.2054 -46.2054 -46.2052 -46.2052 -22.9057 -22.9057 -22.9025 -22.9025 -22.2571 -22.2571 -22.2510 -22.2510 -22.2479 -22.2479 -22.2467 -22.2467 -1.9017 -1.9017 -0.6554 -0.6554 1.5921 1.5921 7.1558 7.1558 7.3165 7.3165 7.3786 7.3786 8.2382 8.2382 8.3602 8.3602 9.1029 9.1029 9.4545 9.4545 9.5580 9.5580 10.8524 10.8524 11.0642 11.0642 11.1857 11.1857 11.3882 11.3882 11.8241 11.8241 11.8813 11.8813 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 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 0.1502 ( 9124 PWs) bands (ev): -46.2053 -46.2053 -46.2052 -46.2052 -22.9049 -22.9049 -22.9033 -22.9033 -22.2556 -22.2556 -22.2525 -22.2525 -22.2476 -22.2476 -22.2470 -22.2470 -1.7013 -1.7013 -1.0744 -1.0744 2.1000 2.1000 5.6630 5.6630 7.3301 7.3301 8.2513 8.2513 8.3840 8.3840 8.8791 8.8791 9.1511 9.1511 9.3656 9.3656 9.4546 9.4546 10.9898 10.9898 11.3329 11.3329 11.5330 11.5330 11.5604 11.5604 11.5883 11.5883 11.8355 11.8355 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 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 0.1429-0.0000 ( 9148 PWs) bands (ev): -46.2050 -46.2050 -46.2048 -46.2048 -22.9073 -22.9073 -22.9044 -22.9044 -22.2581 -22.2581 -22.2534 -22.2534 -22.2502 -22.2502 -22.2483 -22.2483 -1.6752 -1.6752 -0.4581 -0.4581 1.7401 1.7401 5.7753 5.7753 6.8060 6.8060 7.3404 7.3404 8.5006 8.5006 8.6129 8.6129 9.2798 9.2798 9.3088 9.3088 9.4440 9.4440 10.7876 10.7876 10.9663 10.9663 11.3236 11.3236 11.5422 11.5422 11.8102 11.8102 12.0117 12.0117 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 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 0.1429 0.1502 ( 9155 PWs) bands (ev): -46.2050 -46.2050 -46.2048 -46.2048 -22.9065 -22.9065 -22.9051 -22.9051 -22.2569 -22.2569 -22.2545 -22.2545 -22.2498 -22.2498 -22.2489 -22.2489 -1.4784 -1.4784 -0.8645 -0.8645 2.2013 2.2013 5.6956 5.6956 5.9086 5.9086 7.7028 7.7028 8.5097 8.5097 8.9715 8.9715 9.1752 9.1752 9.2887 9.2887 9.7713 9.7713 10.8671 10.8671 11.0286 11.0286 11.2679 11.2679 11.5958 11.5958 11.8013 11.8013 12.1198 12.1198 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 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 0.2857-0.0000 ( 9172 PWs) bands (ev): -46.2041 -46.2041 -46.2040 -46.2040 -22.9107 -22.9107 -22.9088 -22.9088 -22.2655 -22.2655 -22.2634 -22.2634 -22.2501 -22.2501 -22.2476 -22.2476 -1.0054 -1.0054 0.1254 0.1254 1.9760 1.9760 3.7682 3.7682 5.5571 5.5571 7.4469 7.4469 8.6101 8.6101 8.8147 8.8147 9.0658 9.0658 9.4434 9.4434 9.8751 9.8751 10.2786 10.2786 10.4065 10.4065 11.3697 11.3697 11.8223 11.8223 11.9854 11.9854 12.2035 12.2035 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1502 ( 9163 PWs) bands (ev): -46.2041 -46.2041 -46.2040 -46.2040 -22.9103 -22.9103 -22.9092 -22.9092 -22.2650 -22.2650 -22.2639 -22.2639 -22.2494 -22.2494 -22.2482 -22.2482 -0.8184 -0.8184 -0.2476 -0.2476 2.2731 2.2731 3.7373 3.7373 5.8031 5.8031 6.8734 6.8734 8.2057 8.2057 9.0351 9.0351 9.3624 9.3624 9.5168 9.5168 9.6246 9.6246 10.4656 10.4656 10.6146 10.6146 11.4117 11.4117 11.5161 11.5161 12.1591 12.1591 12.5670 12.5670 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 0.9977 0.9977 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 9176 PWs) bands (ev): -46.2034 -46.2034 -46.2033 -46.2033 -22.9134 -22.9134 -22.9127 -22.9127 -22.2725 -22.2725 -22.2718 -22.2718 -22.2480 -22.2480 -22.2470 -22.2470 0.0707 0.0707 1.0544 1.0544 1.3825 1.3825 2.2141 2.2141 5.2616 5.2616 6.2662 6.2662 9.0938 9.0938 9.2828 9.2828 9.5115 9.5115 9.7204 9.7204 9.8528 9.8528 9.9111 9.9111 10.0761 10.0761 10.9302 10.9302 12.1575 12.1575 12.3509 12.3509 12.5015 12.5015 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1502 ( 9193 PWs) bands (ev): -46.2034 -46.2034 -46.2033 -46.2033 -22.9132 -22.9132 -22.9129 -22.9129 -22.2724 -22.2724 -22.2721 -22.2721 -22.2477 -22.2477 -22.2472 -22.2472 0.2430 0.2430 0.7144 0.7144 1.5931 1.5931 2.0228 2.0228 5.7667 5.7667 6.7708 6.7708 7.6766 7.6766 8.7262 8.7262 9.4516 9.4516 9.5560 9.5560 9.9529 9.9529 10.3073 10.3073 10.4760 10.4760 11.1102 11.1102 12.1540 12.1540 12.4460 12.4460 12.8633 12.8633 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 0.9951 0.9951 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 9152 PWs) bands (ev): -46.2046 -46.2046 -46.2044 -46.2044 -22.9087 -22.9087 -22.9061 -22.9061 -22.2575 -22.2575 -22.2542 -22.2542 -22.2533 -22.2533 -22.2524 -22.2524 -1.4511 -1.4511 -0.2619 -0.2619 1.8751 1.8751 5.4099 5.4099 6.7000 6.7000 7.3989 7.3989 7.4553 7.4553 7.9636 7.9636 9.2452 9.2452 9.2972 9.2972 10.1910 10.1910 10.6585 10.6585 10.7516 10.7516 11.1187 11.1187 11.3967 11.3967 11.9867 11.9867 12.3728 12.3728 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1502 ( 9169 PWs) bands (ev): -46.2046 -46.2046 -46.2045 -46.2045 -22.9081 -22.9081 -22.9068 -22.9068 -22.2564 -22.2564 -22.2543 -22.2543 -22.2538 -22.2538 -22.2529 -22.2529 -1.2576 -1.2576 -0.6570 -0.6570 2.2943 2.2943 5.4137 5.4137 5.9593 5.9593 7.3283 7.3283 7.7955 7.7955 8.0546 8.0546 9.3097 9.3097 9.4889 9.4889 10.0319 10.0319 10.5065 10.5065 10.9440 10.9440 11.2878 11.2878 11.5289 11.5289 12.0898 12.0898 12.4330 12.4330 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 0.9552 0.9552 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 9164 PWs) bands (ev): -46.2037 -46.2037 -46.2036 -46.2036 -22.9121 -22.9121 -22.9103 -22.9103 -22.2650 -22.2650 -22.2635 -22.2635 -22.2538 -22.2538 -22.2511 -22.2511 -0.7888 -0.7888 0.3169 0.3169 2.0837 2.0837 3.8759 3.8759 5.7850 5.7850 7.4090 7.4090 7.5095 7.5095 8.0088 8.0088 8.7435 8.7435 9.3811 9.3811 9.6550 9.6550 10.2951 10.2951 10.5298 10.5298 11.0100 11.0100 11.7090 11.7090 12.2718 12.2718 12.5062 12.5062 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 0.7948 0.7948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1502 ( 9186 PWs) bands (ev): -46.2037 -46.2037 -46.2036 -46.2036 -22.9117 -22.9117 -22.9107 -22.9107 -22.2647 -22.2647 -22.2639 -22.2639 -22.2532 -22.2532 -22.2518 -22.2518 -0.6043 -0.6043 -0.0483 -0.0483 2.3612 2.3612 3.8494 3.8494 6.0125 6.0125 6.8456 6.8456 7.4913 7.4913 8.2893 8.2893 8.5084 8.5084 9.5571 9.5571 9.8266 9.8266 10.0513 10.0513 10.4357 10.4357 11.0426 11.0426 11.8871 11.8871 12.2879 12.2879 12.5028 12.5028 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 9198 PWs) bands (ev): -46.2030 -46.2030 -46.2029 -46.2029 -22.9148 -22.9148 -22.9140 -22.9140 -22.2725 -22.2725 -22.2718 -22.2718 -22.2515 -22.2515 -22.2503 -22.2503 0.2706 0.2706 1.2338 1.2338 1.5350 1.5350 2.3753 2.3753 5.4569 5.4569 6.3609 6.3609 8.2413 8.2413 8.7858 8.7858 9.1092 9.1092 9.1857 9.1857 9.5664 9.5664 9.7556 9.7556 9.9229 9.9229 10.0993 10.0993 12.2881 12.2881 12.4426 12.4426 12.6676 12.6676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1502 ( 9188 PWs) bands (ev): -46.2030 -46.2030 -46.2030 -46.2030 -22.9147 -22.9147 -22.9141 -22.9141 -22.2724 -22.2724 -22.2720 -22.2720 -22.2512 -22.2512 -22.2504 -22.2504 0.4406 0.4406 0.8946 0.8946 1.7469 1.7469 2.1974 2.1974 5.9046 5.9046 6.7639 6.7639 7.7288 7.7288 8.3338 8.3338 8.7613 8.7613 8.9795 8.9795 9.4862 9.4862 9.8012 9.8012 10.1609 10.1609 10.6744 10.6744 12.1819 12.1819 12.3972 12.3972 12.4777 12.4778 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 9190 PWs) bands (ev): -46.2028 -46.2028 -46.2027 -46.2027 -22.9154 -22.9154 -22.9140 -22.9140 -22.2679 -22.2679 -22.2675 -22.2675 -22.2579 -22.2579 -22.2554 -22.2554 -0.1523 -0.1523 0.8772 0.8772 2.2665 2.2665 3.7767 3.7767 6.0620 6.0620 6.4507 6.4507 6.5984 6.5984 7.2915 7.2915 8.7662 8.7662 8.9492 8.9492 9.3317 9.3317 9.7338 9.7338 9.9645 9.9645 10.2677 10.2677 11.8835 11.8835 12.4948 12.4948 12.5983 12.5983 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1502 ( 9185 PWs) bands (ev): -46.2028 -46.2028 -46.2028 -46.2028 -22.9151 -22.9151 -22.9143 -22.9143 -22.2679 -22.2679 -22.2676 -22.2676 -22.2573 -22.2573 -22.2559 -22.2559 0.0254 0.0254 0.5324 0.5324 2.4789 2.4789 3.7792 3.7792 5.8089 5.8089 6.4839 6.4839 6.8083 6.8083 7.8122 7.8122 8.1678 8.1678 9.0631 9.0631 9.2057 9.2057 9.6625 9.6625 9.7773 9.7773 10.4173 10.4173 12.1075 12.1075 12.1865 12.1865 12.6344 12.6344 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 9202 PWs) bands (ev): -46.2021 -46.2021 -46.2021 -46.2021 -22.9180 -22.9180 -22.9172 -22.9172 -22.2743 -22.2743 -22.2740 -22.2740 -22.2567 -22.2567 -22.2556 -22.2556 0.8454 0.8454 1.7440 1.7440 1.9251 1.9251 2.7759 2.7759 5.8467 5.8467 6.3789 6.3789 6.5199 6.5199 7.5142 7.5142 7.8204 7.8204 8.5611 8.5611 9.1086 9.1086 9.4192 9.4192 9.5913 9.5913 9.6896 9.6896 12.2785 12.2785 12.6105 12.6108 12.6600 12.6715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1502 ( 9196 PWs) bands (ev): -46.2021 -46.2021 -46.2021 -46.2021 -22.9179 -22.9179 -22.9173 -22.9173 -22.2743 -22.2743 -22.2740 -22.2740 -22.2566 -22.2566 -22.2557 -22.2557 1.0057 1.0057 1.4072 1.4072 2.1313 2.1313 2.6631 2.6631 5.9450 5.9450 6.1419 6.1419 7.0532 7.0532 7.6587 7.6587 7.7482 7.7482 8.5327 8.5327 8.6786 8.6786 9.2183 9.2183 9.6983 9.6983 9.9910 9.9910 12.1695 12.1695 12.3535 12.3535 12.4620 12.4620 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 9186 PWs) bands (ev): -46.2014 -46.2014 -46.2014 -46.2014 -22.9205 -22.9205 -22.9201 -22.9201 -22.2785 -22.2785 -22.2784 -22.2784 -22.2577 -22.2577 -22.2573 -22.2573 1.6683 1.6683 2.1946 2.1946 2.4468 2.4468 2.9490 2.9490 5.5070 5.5070 5.7469 5.7469 5.8212 5.8212 6.4027 6.4027 7.5729 7.5729 8.4872 8.4872 8.5162 8.5162 9.1005 9.1005 9.3474 9.3474 9.4263 9.4263 12.4395 12.4395 12.5941 12.5941 12.6892 12.6892 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1502 ( 9190 PWs) bands (ev): -46.2014 -46.2014 -46.2014 -46.2014 -22.9205 -22.9205 -22.9201 -22.9201 -22.2785 -22.2785 -22.2784 -22.2784 -22.2577 -22.2577 -22.2573 -22.2573 1.7817 1.7817 2.0693 2.0693 2.4661 2.4661 2.9508 2.9508 5.1718 5.1718 5.7640 5.7640 5.9515 5.9515 6.2681 6.2681 8.0342 8.0342 8.7032 8.7032 8.7825 8.7825 9.1488 9.1488 9.2232 9.2232 9.3433 9.3433 12.3999 12.3999 12.4626 12.4626 12.4707 12.4707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.5482 ev ! total energy = -294.34490415 Ry Harris-Foulkes estimate = -294.34490415 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -106.93901129 Ry hartree contribution = 69.40726554 Ry xc contribution = -66.81992948 Ry ewald contribution = -189.99314278 Ry smearing contrib. (-TS) = -0.00008613 Ry convergence has been achieved in 10 iterations Writing output data file TiGeSb.save init_run : 0.98s CPU 1.04s WALL ( 1 calls) electrons : 43.20s CPU 43.74s WALL ( 1 calls) Called by init_run: wfcinit : 0.76s CPU 0.77s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 38.06s CPU 38.52s WALL ( 11 calls) sum_band : 4.43s CPU 4.47s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.04s CPU 0.04s WALL ( 11 calls) newd : 0.66s CPU 0.69s WALL ( 11 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.18s WALL ( 460 calls) cegterg : 35.66s CPU 36.04s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.53s CPU 0.52s WALL ( 220 calls) addusdens : 0.37s CPU 0.37s WALL ( 11 calls) Called by *egterg: h_psi : 21.69s CPU 21.96s WALL ( 1362 calls) s_psi : 1.18s CPU 1.17s WALL ( 1362 calls) g_psi : 0.11s CPU 0.08s WALL ( 1122 calls) cdiaghg : 8.23s CPU 8.35s WALL ( 1322 calls) cegterg:over : 1.52s CPU 1.62s WALL ( 1122 calls) cegterg:upda : 1.72s CPU 1.76s WALL ( 1122 calls) cegterg:last : 0.50s CPU 0.50s WALL ( 247 calls) cdiaghg:chol : 0.55s CPU 0.49s WALL ( 1322 calls) cdiaghg:inve : 0.26s CPU 0.31s WALL ( 1322 calls) cdiaghg:para : 0.46s CPU 0.50s WALL ( 2644 calls) Called by h_psi: h_psi:vloc : 18.30s CPU 18.53s WALL ( 1362 calls) h_psi:vnl : 3.31s CPU 3.33s WALL ( 1362 calls) add_vuspsi : 1.62s CPU 1.66s WALL ( 1362 calls) General routines calbec : 2.16s CPU 2.12s WALL ( 1582 calls) fft : 0.04s CPU 0.06s WALL ( 211 calls) fftw : 20.00s CPU 20.24s WALL ( 165028 calls) Parallel routines fft_scatter : 7.20s CPU 7.39s WALL ( 165239 calls) PWSCF : 46.93s CPU 48.48s WALL This run was terminated on: 18:53:10 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=