Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:14:40 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 22 6 784 784 121 Max 23 23 8 790 790 125 Sum 793 793 235 28289 28289 4415 bravais-lattice index = 14 lattice parameter (alat) = 8.0880 a.u. unit-cell volume = 718.3518 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 176.0000 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)= 8.088027 celldm(2)= 1.000000 celldm(3)= 1.567757 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 1.567757 ) 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 0.637854 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 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 1141 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 Te 6.00 127.60000 Te( 1.00) Si 4.00 28.08550 Si( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 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 inv. 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 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1594635), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.3189270), wk = 0.0051020 k( 4) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1649572 0.1594635), wk = 0.0306122 k( 6) = ( 0.0000000 0.1649572 -0.3189270), wk = 0.0306122 k( 7) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.3299144 0.1594635), wk = 0.0306122 k( 9) = ( 0.0000000 0.3299144 -0.3189270), wk = 0.0306122 k( 10) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4948717 0.1594635), wk = 0.0306122 k( 12) = ( 0.0000000 0.4948717 -0.3189270), wk = 0.0306122 k( 13) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.2474358 0.1594635), wk = 0.0612245 k( 15) = ( 0.1428571 0.2474358 -0.3189270), wk = 0.0306122 k( 16) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.4123930 0.1594635), wk = 0.0612245 k( 18) = ( 0.1428571 0.4123930 -0.3189270), wk = 0.0612245 k( 19) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.5773503 0.1594635), wk = 0.0612245 k( 21) = ( 0.1428571 0.5773503 -0.3189270), wk = 0.0306122 k( 22) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.4948717 0.1594635), wk = 0.0612245 k( 24) = ( 0.2857143 0.4948717 -0.3189270), wk = 0.0306122 k( 25) = ( 0.0000000 0.1649572 -0.1594635), wk = 0.0306122 k( 26) = ( 0.0000000 0.3299144 -0.1594635), wk = 0.0306122 k( 27) = ( 0.0000000 0.4948717 -0.1594635), wk = 0.0306122 k( 28) = ( -0.1428571 0.4123930 -0.1594635), wk = 0.0612245 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0306122 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0306122 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0306122 k( 7) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0306122 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0306122 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0306122 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0306122 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0306122 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0306122 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0306122 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0612245 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0306122 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0612245 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0612245 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0612245 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0306122 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0612245 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0306122 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0306122 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0612245 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0306122 k( 25) = ( 0.0000000 0.1428571 -0.2500000), wk = 0.0306122 k( 26) = ( 0.0000000 0.2857143 -0.2500000), wk = 0.0306122 k( 27) = ( 0.0000000 0.4285714 -0.2500000), wk = 0.0306122 k( 28) = ( -0.1428571 0.4285714 -0.2500000), wk = 0.0612245 Dense grid: 28289 G-vectors FFT dimensions: ( 36, 36, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 240, 24) NL pseudopotentials 0.19 Mb ( 120, 102) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 786) G-vector shells 0.00 Mb ( 370) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.35 Mb ( 240, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 102, 2, 24) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 15.99901, renormalised to 16.00000 Starting wfc are 24 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 24.9 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.76E-05, avg # of iterations = 3.7 total cpu time spent up to now is 5.5 secs total energy = -68.43640227 Ry Harris-Foulkes estimate = -68.43842981 Ry estimated scf accuracy < 0.01272513 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.95E-05, avg # of iterations = 1.4 total cpu time spent up to now is 6.5 secs total energy = -68.43654914 Ry Harris-Foulkes estimate = -68.43760395 Ry estimated scf accuracy < 0.00214352 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 2.7 total cpu time spent up to now is 7.7 secs total energy = -68.43653821 Ry Harris-Foulkes estimate = -68.43839655 Ry estimated scf accuracy < 0.00494418 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-05, avg # of iterations = 2.0 total cpu time spent up to now is 8.8 secs total energy = -68.43743460 Ry Harris-Foulkes estimate = -68.43745270 Ry estimated scf accuracy < 0.00006062 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-07, avg # of iterations = 2.2 total cpu time spent up to now is 10.0 secs total energy = -68.43744953 Ry Harris-Foulkes estimate = -68.43744974 Ry estimated scf accuracy < 0.00000151 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-09, avg # of iterations = 3.0 total cpu time spent up to now is 11.3 secs total energy = -68.43745023 Ry Harris-Foulkes estimate = -68.43745024 Ry estimated scf accuracy < 0.00000006 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-10, avg # of iterations = 2.8 total cpu time spent up to now is 12.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3549 PWs) bands (ev): -7.8199 -7.8199 -6.4927 -6.4927 -2.4690 -2.4690 2.7501 2.7501 2.7680 2.7680 3.3104 3.3104 3.3889 3.3889 3.6143 3.6143 3.6152 3.6152 5.9451 5.9451 6.3389 6.3389 6.4718 6.4718 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 0.9653 0.9653 0.9629 0.9629 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1595 ( 3573 PWs) bands (ev): -7.7046 -7.7046 -6.7203 -6.7203 -2.1283 -2.1283 2.0918 2.0918 2.9155 2.9155 3.0735 3.0735 3.2443 3.2443 3.7528 3.7528 4.2995 4.2995 5.7716 5.7716 6.0869 6.0869 6.2649 6.2649 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 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3189 ( 3590 PWs) bands (ev): -7.5158 -7.5158 -7.0099 -7.0099 -1.7419 -1.7419 1.5394 1.5394 2.8318 2.8318 3.1707 3.1707 3.2024 3.2024 3.8763 3.8763 4.7236 4.7236 5.5390 5.5390 5.8547 5.8547 6.0633 6.0633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 3533 PWs) bands (ev): -7.6714 -7.6714 -6.4270 -6.4270 -2.4596 -2.4596 1.4873 1.4873 2.2303 2.2303 2.6501 2.6501 3.4257 3.4257 3.9102 3.9102 4.4721 4.4721 5.9460 5.9460 6.3923 6.3923 6.5965 6.5965 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1595 ( 3553 PWs) bands (ev): -7.5586 -7.5586 -6.6391 -6.6391 -2.1848 -2.1848 1.4484 1.4484 2.1196 2.1196 2.5793 2.5793 3.3404 3.3404 3.7447 3.7447 4.6914 4.6914 5.8175 5.8175 6.1951 6.1951 6.7973 6.7973 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 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.3189 ( 3572 PWs) bands (ev): -7.3747 -7.3747 -6.9111 -6.9111 -1.9254 -1.9254 1.5698 1.5698 2.1411 2.1411 2.5810 2.5810 2.9357 2.9357 3.4519 3.4519 4.3984 4.3984 6.1520 6.1520 6.4041 6.4041 6.9180 6.9180 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 3549 PWs) bands (ev): -7.2637 -7.2637 -6.2970 -6.2970 -2.6084 -2.6084 0.5020 0.5020 1.3296 1.3296 1.9846 1.9846 3.0533 3.0533 3.6674 3.6674 4.2618 4.2618 6.1328 6.1328 6.5715 6.5715 7.3058 7.3058 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 0.3587 0.3587 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1595 ( 3542 PWs) bands (ev): -7.1574 -7.1574 -6.4662 -6.4662 -2.4663 -2.4663 0.3398 0.3398 1.3419 1.3419 2.0505 2.0505 3.1496 3.1496 3.7487 3.7487 4.2452 4.2452 6.2233 6.2233 6.5910 6.5910 6.7190 6.7190 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 0.0014 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.3189 ( 3540 PWs) bands (ev): -6.9992 -6.9992 -6.6689 -6.6689 -2.4734 -2.4734 0.6307 0.6307 1.8154 1.8154 2.2246 2.2246 2.4344 2.4344 3.1679 3.1679 3.7356 3.7356 6.7427 6.7427 7.1040 7.1040 7.3314 7.3314 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 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3536 PWs) bands (ev): -6.7548 -6.7548 -6.2984 -6.2984 -2.9769 -2.9769 0.2706 0.2706 0.9509 0.9509 1.6535 1.6535 2.1208 2.1208 3.4351 3.4351 4.0847 4.0847 6.0198 6.0198 6.6016 6.6016 7.8919 7.8919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1595 ( 3528 PWs) bands (ev): -6.6685 -6.6685 -6.3923 -6.3923 -2.9719 -2.9719 -0.1260 -0.1260 1.1653 1.1653 1.7635 1.7635 2.7612 2.7612 3.3959 3.3959 3.6245 3.6245 6.3747 6.3747 6.8615 6.8615 7.0337 7.0337 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 0.9293 0.9293 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3189 ( 3522 PWs) bands (ev): -6.5843 -6.5843 -6.4663 -6.4663 -3.0668 -3.0668 -0.1971 -0.1971 1.7419 1.7419 2.0666 2.0666 2.3361 2.3361 2.9921 2.9921 3.5379 3.5379 6.4370 6.4370 7.0281 7.0281 7.4541 7.4541 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 3543 PWs) bands (ev): -7.3923 -7.3923 -6.3262 -6.3262 -2.5335 -2.5335 0.8018 0.8018 1.2441 1.2441 2.5683 2.5683 2.8737 2.8737 3.6940 3.6940 4.3856 4.3856 6.4387 6.4387 6.5708 6.5708 6.9063 6.9063 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 0.0738 0.0738 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1595 ( 3561 PWs) bands (ev): -7.2888 -7.2888 -6.4995 -6.4995 -2.4088 -2.4088 0.9184 0.9184 1.4534 1.4534 2.1926 2.1926 2.7775 2.7775 3.5882 3.5882 4.2978 4.2978 6.2907 6.2907 6.8220 6.8220 7.2380 7.2380 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 0.9947 0.9947 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.3189 ( 3522 PWs) bands (ev): -7.1147 -7.1147 -6.7389 -6.7389 -2.2876 -2.2876 1.0946 1.0946 1.7062 1.7062 1.8976 1.8976 2.7105 2.7105 3.1113 3.1113 4.3971 4.3971 6.1298 6.1298 7.2499 7.2499 7.4940 7.4940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 3541 PWs) bands (ev): -6.9221 -6.9221 -6.2466 -6.2466 -2.8652 -2.8652 0.4085 0.4085 0.8940 0.8940 1.7069 1.7069 2.4418 2.4418 3.0754 3.0754 3.9624 3.9624 6.6805 6.6805 6.9570 6.9570 7.7215 7.7215 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1595 ( 3536 PWs) bands (ev): -6.8330 -6.8330 -6.3623 -6.3623 -2.8195 -2.8195 0.0952 0.0952 1.2359 1.2359 1.4796 1.4796 2.4741 2.4741 3.4641 3.4641 4.2607 4.2607 6.2855 6.2855 6.7456 6.7456 7.4413 7.4413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.3189 ( 3542 PWs) bands (ev): -6.7056 -6.7056 -6.5034 -6.5034 -2.8583 -2.8583 0.1910 0.1910 1.1383 1.1383 1.5597 1.5597 2.7976 2.7976 3.1662 3.1662 4.0981 4.0981 6.5149 6.5149 6.9649 6.9649 7.4307 7.4307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 3542 PWs) bands (ev): -6.5610 -6.5610 -6.3240 -6.3240 -3.1162 -3.1162 0.3579 0.3579 1.0587 1.0587 1.2827 1.2827 2.0015 2.0015 2.7579 2.7579 3.8413 3.8413 6.7706 6.7706 6.9155 6.9155 8.2728 8.2728 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1595 ( 3534 PWs) bands (ev): -6.5212 -6.5212 -6.3522 -6.3522 -3.1447 -3.1447 0.0379 0.0379 0.8705 0.8705 1.5774 1.5774 2.3880 2.3880 2.9116 2.9116 4.0037 4.0037 6.4336 6.4336 7.2531 7.2531 7.5036 7.5036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.3189 ( 3516 PWs) bands (ev): -6.4367 -6.4367 -6.4253 -6.4253 -3.1727 -3.1727 -0.1924 -0.1924 0.9082 0.9082 1.4050 1.4050 3.0121 3.0121 3.3145 3.3145 3.8404 3.8404 6.3762 6.3762 6.8929 6.8929 7.2691 7.2691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 3542 PWs) bands (ev): -6.5253 -6.5253 -6.2723 -6.2723 -3.1860 -3.1860 0.5480 0.5480 0.9420 0.9420 1.2966 1.2966 1.8479 1.8479 2.3956 2.3956 3.4482 3.4482 7.4771 7.4771 7.7952 7.7952 8.0262 8.0262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1595 ( 3528 PWs) bands (ev): -6.4868 -6.4868 -6.3034 -6.3034 -3.1742 -3.1742 0.2313 0.2313 0.6701 0.6701 1.0313 1.0313 2.3835 2.3835 3.0632 3.0632 3.9655 3.9655 6.7278 6.7278 7.2418 7.2418 7.7605 7.7605 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.3189 ( 3552 PWs) bands (ev): -6.4175 -6.4175 -6.3654 -6.3654 -3.1622 -3.1622 0.0899 0.0899 0.3758 0.3758 0.8326 0.8326 3.2131 3.2131 3.4688 3.4688 4.4384 4.4384 6.2582 6.2582 6.7515 6.7515 6.9464 6.9464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.1595 ( 3553 PWs) bands (ev): -7.5604 -7.5604 -6.6348 -6.6348 -2.2141 -2.2141 1.6198 1.6198 2.3423 2.3423 2.6861 2.6861 2.9782 2.9782 3.4422 3.4422 4.2843 4.2843 6.3419 6.3419 6.5808 6.5808 6.7076 6.7076 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1595 ( 3542 PWs) bands (ev): -7.1735 -7.1735 -6.4342 -6.4342 -2.6080 -2.6080 0.9571 0.9571 1.4785 1.4785 2.0740 2.0740 2.6208 2.6208 3.2323 3.2323 3.6007 3.6007 6.6993 6.6993 7.0666 7.0666 7.9324 7.9324 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 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1595 ( 3528 PWs) bands (ev): -6.7137 -6.7137 -6.3288 -6.3288 -3.0738 -3.0738 0.1479 0.1479 1.3872 1.3872 1.7961 1.7961 2.2967 2.2967 3.1139 3.1139 3.4501 3.4501 6.5527 6.5527 7.0700 7.0700 7.7984 7.7984 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.4124-0.1595 ( 3536 PWs) bands (ev): -6.8527 -6.8527 -6.3296 -6.3296 -2.9036 -2.9036 0.4870 0.4870 0.9878 0.9878 1.7867 1.7867 2.1432 2.1432 3.2578 3.2578 3.9396 3.9396 6.4541 6.4541 7.1824 7.1824 8.0377 8.0377 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.6595 ev ! total energy = -68.43745025 Ry Harris-Foulkes estimate = -68.43745026 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.25263250 Ry hartree contribution = 3.28640025 Ry xc contribution = -38.84774388 Ry ewald contribution = -39.12865267 Ry smearing contrib. (-TS) = -0.00008645 Ry convergence has been achieved in 7 iterations Writing output data file SiTe2.save init_run : 0.64s CPU 0.69s WALL ( 1 calls) electrons : 9.58s CPU 9.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.31s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 7.50s CPU 7.68s WALL ( 8 calls) sum_band : 1.74s CPU 1.77s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.01s WALL ( 8 calls) newd : 0.35s CPU 0.36s WALL ( 8 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.03s WALL ( 476 calls) cegterg : 6.77s CPU 6.86s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.67s WALL ( 224 calls) addusdens : 0.17s CPU 0.17s WALL ( 8 calls) Called by *egterg: h_psi : 4.74s CPU 4.78s WALL ( 822 calls) s_psi : 0.22s CPU 0.25s WALL ( 822 calls) g_psi : 0.01s CPU 0.01s WALL ( 570 calls) cdiaghg : 1.56s CPU 1.61s WALL ( 766 calls) cegterg:over : 0.13s CPU 0.15s WALL ( 570 calls) cegterg:upda : 0.10s CPU 0.11s WALL ( 570 calls) cegterg:last : 0.08s CPU 0.05s WALL ( 224 calls) cdiaghg:chol : 0.07s CPU 0.10s WALL ( 766 calls) cdiaghg:inve : 0.03s CPU 0.02s WALL ( 766 calls) cdiaghg:para : 0.12s CPU 0.12s WALL ( 1532 calls) Called by h_psi: h_psi:vloc : 4.12s CPU 4.18s WALL ( 822 calls) h_psi:vnl : 0.61s CPU 0.60s WALL ( 822 calls) add_vuspsi : 0.32s CPU 0.31s WALL ( 822 calls) General routines calbec : 0.40s CPU 0.37s WALL ( 1046 calls) fft : 0.02s CPU 0.02s WALL ( 154 calls) fftw : 4.64s CPU 4.70s WALL ( 69176 calls) Parallel routines fft_scatter : 1.79s CPU 1.88s WALL ( 69330 calls) PWSCF : 12.47s CPU 15.43s WALL This run was terminated on: 21:14:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=