Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized 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 32 25 7 727 498 81 Max 33 26 8 731 509 86 Sum 1159 913 271 26229 18149 2975 bravais-lattice index = 14 lattice parameter (alat) = 9.3350 a.u. unit-cell volume = 575.2045 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 9.334959 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Te 6.00 127.60000 Te( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 26229 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18149 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 142, 24) NL pseudopotentials 0.07 Mb ( 71, 69) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 729) G-vector shells 0.00 Mb ( 236) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 142, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 69, 2, 24) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 15.98274, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.9 secs per-process dynamical memory: 28.5 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.15E-04, avg # of iterations = 4.9 total cpu time spent up to now is 6.3 secs total energy = -91.59639566 Ry Harris-Foulkes estimate = -91.60767839 Ry estimated scf accuracy < 0.03360586 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-04, avg # of iterations = 3.2 total cpu time spent up to now is 7.6 secs total energy = -91.60216404 Ry Harris-Foulkes estimate = -91.60581347 Ry estimated scf accuracy < 0.00675851 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-05, avg # of iterations = 4.2 total cpu time spent up to now is 9.0 secs total energy = -91.60416060 Ry Harris-Foulkes estimate = -91.60405659 Ry estimated scf accuracy < 0.00052842 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-06, avg # of iterations = 4.1 total cpu time spent up to now is 10.6 secs total energy = -91.60423667 Ry Harris-Foulkes estimate = -91.60424054 Ry estimated scf accuracy < 0.00001354 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.46E-08, avg # of iterations = 3.1 total cpu time spent up to now is 11.9 secs total energy = -91.60424188 Ry Harris-Foulkes estimate = -91.60424224 Ry estimated scf accuracy < 0.00000078 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.90E-09, avg # of iterations = 2.4 total cpu time spent up to now is 13.1 secs total energy = -91.60424214 Ry Harris-Foulkes estimate = -91.60424214 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-11, avg # of iterations = 3.6 total cpu time spent up to now is 14.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2229 PWs) bands (ev): -21.5206 -21.5206 -8.1155 -8.1155 -6.0758 -6.0758 -6.0758 -6.0758 -4.1000 -4.1000 4.8302 4.8302 5.6954 5.6954 5.6954 5.6954 8.3382 8.3382 8.3382 8.3382 8.3712 8.3712 8.4046 8.4046 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 0.0000 0.2041 ( 2262 PWs) bands (ev): -21.5172 -21.5172 -8.1417 -8.1417 -6.1903 -6.1903 -6.0794 -6.0794 -3.8896 -3.8896 4.3558 4.3558 5.0284 5.0284 5.2781 5.2781 8.4012 8.4012 8.6897 8.6897 8.7139 8.7139 9.4361 9.4362 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 0.0000 0.4082 ( 2247 PWs) bands (ev): -21.5103 -21.5103 -8.1958 -8.1958 -6.3685 -6.3685 -6.0863 -6.0863 -3.5054 -3.5054 3.4962 3.4962 4.3678 4.3678 4.7066 4.7066 8.8259 8.8259 9.5701 9.5701 9.5772 9.5772 10.7705 10.7705 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 0.0000-0.6124 ( 2276 PWs) bands (ev): -21.5068 -21.5068 -8.2236 -8.2236 -6.4409 -6.4409 -6.0898 -6.0898 -3.3216 -3.3216 3.1162 3.1162 4.1430 4.1430 4.4848 4.4848 9.5926 9.5926 10.1840 10.1840 10.3593 10.3593 10.4085 10.4085 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 0.1925-0.0680 ( 2262 PWs) bands (ev): -21.5172 -21.5172 -8.1417 -8.1417 -6.1903 -6.1903 -6.0794 -6.0794 -3.8896 -3.8896 4.3558 4.3558 5.0284 5.0284 5.2781 5.2781 8.4012 8.4012 8.6897 8.6897 8.7139 8.7139 9.4361 9.4362 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 0.1925 0.1361 ( 2249 PWs) bands (ev): -21.5160 -21.5160 -8.1472 -8.1472 -6.1906 -6.1906 -6.1004 -6.1004 -3.8722 -3.8722 4.1602 4.1602 5.0508 5.0508 5.4870 5.4870 7.8668 7.8668 8.8661 8.8661 9.1640 9.1640 9.1656 9.1656 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 0.1925 0.3402 ( 2282 PWs) bands (ev): -21.5103 -21.5103 -8.1853 -8.1853 -6.3098 -6.3098 -6.1142 -6.1142 -3.6531 -3.6531 3.7092 3.7092 4.6045 4.6045 5.0293 5.0293 7.9578 7.9578 9.6218 9.6218 9.8026 9.8026 10.1619 10.1619 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 0.1925-0.6804 ( 2293 PWs) bands (ev): -21.5057 -21.5057 -8.2179 -8.2179 -6.3991 -6.3991 -6.1246 -6.1246 -3.4591 -3.4591 3.4146 3.4146 4.2520 4.2520 4.5987 4.5987 8.7571 8.7571 10.2261 10.2261 10.5287 10.5287 10.7289 10.7289 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 0.1925-0.4763 ( 2278 PWs) bands (ev): -21.5069 -21.5069 -8.2118 -8.2118 -6.3880 -6.3880 -6.1215 -6.1215 -3.4663 -3.4663 3.4059 3.4059 4.2859 4.2859 4.6511 4.6511 9.1183 9.1183 9.6787 9.6787 10.1114 10.1114 10.5096 10.5096 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 0.1925-0.2722 ( 2263 PWs) bands (ev): -21.5126 -21.5126 -8.1737 -8.1737 -6.2895 -6.2895 -6.1001 -6.1001 -3.6768 -3.6768 3.8237 3.8237 4.5778 4.5778 5.0660 5.0660 8.6609 8.6609 8.8945 8.8945 9.2317 9.2317 9.6908 9.6908 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 0.3849-0.1361 ( 2247 PWs) bands (ev): -21.5103 -21.5103 -8.1958 -8.1958 -6.3685 -6.3685 -6.0863 -6.0863 -3.5054 -3.5054 3.4962 3.4962 4.3678 4.3678 4.7066 4.7066 8.8259 8.8259 9.5701 9.5701 9.5772 9.5772 10.7705 10.7705 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 0.3849 0.0680 ( 2282 PWs) bands (ev): -21.5103 -21.5103 -8.1853 -8.1853 -6.3098 -6.3098 -6.1142 -6.1142 -3.6531 -3.6531 3.7092 3.7092 4.6045 4.6045 5.0293 5.0293 7.9578 7.9578 9.6218 9.6219 9.8026 9.8026 10.1619 10.1620 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 0.3849 0.2722 ( 2285 PWs) bands (ev): -21.5069 -21.5069 -8.1936 -8.1936 -6.2838 -6.2838 -6.1499 -6.1499 -3.7743 -3.7743 3.8454 3.8454 4.8149 4.8149 5.3290 5.3290 7.1978 7.1978 9.6132 9.6132 9.6429 9.6429 10.7028 10.7028 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 0.3849-0.7485 ( 2280 PWs) bands (ev): -21.5035 -21.5035 -8.2103 -8.2103 -6.3061 -6.3061 -6.1802 -6.1802 -3.7428 -3.7428 4.0055 4.0055 4.5309 4.5309 4.9763 4.9763 7.5325 7.5325 10.3605 10.3605 10.5878 10.5878 10.8128 10.8130 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 0.3849-0.5443 ( 2301 PWs) bands (ev): -21.5035 -21.5035 -8.2181 -8.2181 -6.3498 -6.3498 -6.1809 -6.1809 -3.5834 -3.5834 3.7166 3.7166 4.3831 4.3831 4.6234 4.6234 8.6371 8.6371 10.0253 10.0253 10.2613 10.2613 10.4074 10.4074 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 0.3849-0.3402 ( 2278 PWs) bands (ev): -21.5069 -21.5069 -8.2118 -8.2118 -6.3880 -6.3880 -6.1215 -6.1215 -3.4663 -3.4663 3.4059 3.4059 4.2859 4.2859 4.6511 4.6511 9.1183 9.1183 9.6787 9.6787 10.1114 10.1114 10.5096 10.5096 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 = 0.0000-0.5774 0.2041 ( 2276 PWs) bands (ev): -21.5068 -21.5068 -8.2236 -8.2236 -6.4409 -6.4409 -6.0898 -6.0898 -3.3216 -3.3216 3.1162 3.1162 4.1430 4.1430 4.4848 4.4848 9.5926 9.5926 10.1840 10.1840 10.3593 10.3593 10.4085 10.4085 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 = 0.0000-0.5774 0.4082 ( 2293 PWs) bands (ev): -21.5057 -21.5057 -8.2179 -8.2179 -6.3991 -6.3991 -6.1246 -6.1246 -3.4591 -3.4591 3.4146 3.4146 4.2520 4.2520 4.5987 4.5987 8.7571 8.7571 10.2261 10.2261 10.5287 10.5287 10.7289 10.7290 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 = 0.0000-0.5774 0.6124 ( 2280 PWs) bands (ev): -21.5035 -21.5035 -8.2103 -8.2103 -6.3061 -6.3061 -6.1802 -6.1802 -3.7428 -3.7428 4.0055 4.0055 4.5309 4.5309 4.9763 4.9763 7.5325 7.5325 10.3605 10.3605 10.5877 10.5878 10.8127 10.8129 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 = 0.0000-0.5774-0.4082 ( 2272 PWs) bands (ev): -21.5023 -21.5023 -8.2083 -8.2083 -6.2785 -6.2785 -6.1747 -6.1747 -3.8921 -3.8921 4.2114 4.2114 4.8074 4.8074 5.3239 5.3239 6.9404 6.9404 9.8845 9.8845 10.1109 10.1109 11.0233 11.0234 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 = 0.1667 0.2887-0.2041 ( 2282 PWs) bands (ev): -21.5103 -21.5103 -8.1853 -8.1853 -6.3098 -6.3098 -6.1142 -6.1142 -3.6531 -3.6531 3.7092 3.7092 4.6045 4.6045 5.0293 5.0293 7.9578 7.9578 9.6218 9.6218 9.8026 9.8026 10.1619 10.1619 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 = 0.1667 0.2887-0.0000 ( 2263 PWs) bands (ev): -21.5126 -21.5126 -8.1737 -8.1737 -6.2895 -6.2895 -6.1001 -6.1001 -3.6768 -3.6768 3.8237 3.8237 4.5778 4.5778 5.0660 5.0660 8.6609 8.6609 8.8945 8.8945 9.2317 9.2317 9.6908 9.6908 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 = 0.1667 0.2887-0.8165 ( 2268 PWs) bands (ev): -21.5057 -21.5057 -8.2075 -8.2075 -6.3397 -6.3397 -6.1549 -6.1549 -3.6063 -3.6063 3.6824 3.6824 4.4238 4.4238 4.8383 4.8383 8.1938 8.1938 9.8168 9.8168 10.3571 10.3571 10.5547 10.5547 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 = 0.1667 0.2887-0.6124 ( 2272 PWs) bands (ev): -21.5034 -21.5034 -8.2181 -8.2181 -6.3480 -6.3480 -6.1828 -6.1828 -3.5832 -3.5832 3.7223 3.7223 4.3772 4.3772 4.6183 4.6183 8.9990 8.9990 9.1507 9.1507 10.7824 10.7825 10.8322 10.8323 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 = 0.1667-0.6736 0.1361 ( 2293 PWs) bands (ev): -21.5057 -21.5057 -8.2179 -8.2179 -6.3991 -6.3991 -6.1246 -6.1246 -3.4591 -3.4591 3.4146 3.4146 4.2520 4.2520 4.5987 4.5987 8.7571 8.7571 10.2261 10.2261 10.5287 10.5287 10.7289 10.7290 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 = 0.1667-0.6736 0.3402 ( 2278 PWs) bands (ev): -21.5069 -21.5069 -8.2118 -8.2118 -6.3880 -6.3880 -6.1215 -6.1215 -3.4663 -3.4663 3.4059 3.4059 4.2859 4.2859 4.6511 4.6511 9.1183 9.1183 9.6787 9.6787 10.1114 10.1114 10.5096 10.5096 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 = 0.1667-0.6736 0.5443 ( 2268 PWs) bands (ev): -21.5057 -21.5057 -8.2075 -8.2075 -6.3397 -6.3397 -6.1549 -6.1549 -3.6063 -3.6063 3.6824 3.6824 4.4238 4.4238 4.8383 4.8383 8.1938 8.1938 9.8168 9.8168 10.3571 10.3571 10.5547 10.5547 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 = 0.1667-0.6736-0.4763 ( 2280 PWs) bands (ev): -21.5035 -21.5035 -8.2103 -8.2103 -6.3061 -6.3061 -6.1802 -6.1802 -3.7428 -3.7428 4.0055 4.0055 4.5309 4.5309 4.9763 4.9763 7.5325 7.5325 10.3605 10.3605 10.5878 10.5878 10.8128 10.8129 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 = 0.1667-0.6736-0.2722 ( 2266 PWs) bands (ev): -21.5023 -21.5023 -8.2149 -8.2149 -6.2769 -6.2769 -6.2320 -6.2320 -3.7264 -3.7264 4.0642 4.0642 4.4954 4.4954 4.7795 4.7795 7.9801 7.9801 9.9833 9.9833 10.1625 10.1625 10.7545 10.7545 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 = 0.1667-0.6736-0.0680 ( 2272 PWs) bands (ev): -21.5034 -21.5034 -8.2181 -8.2181 -6.3480 -6.3480 -6.1828 -6.1828 -3.5832 -3.5832 3.7223 3.7223 4.3772 4.3772 4.6183 4.6183 8.9990 8.9990 9.1507 9.1507 10.7824 10.7825 10.8323 10.8323 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 = 0.3333-0.5774 0.0000 ( 2301 PWs) bands (ev): -21.5035 -21.5035 -8.2181 -8.2181 -6.3498 -6.3498 -6.1809 -6.1809 -3.5834 -3.5834 3.7166 3.7166 4.3831 4.3831 4.6234 4.6234 8.6371 8.6371 10.0253 10.0253 10.2613 10.2613 10.4074 10.4075 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 = 0.3333-0.5774 0.2041 ( 2272 PWs) bands (ev): -21.5034 -21.5034 -8.2181 -8.2181 -6.3480 -6.3480 -6.1828 -6.1828 -3.5832 -3.5832 3.7223 3.7223 4.3772 4.3772 4.6183 4.6183 8.9990 8.9990 9.1507 9.1507 10.7824 10.7825 10.8323 10.8323 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 5.9571 ev ! total energy = -91.60424215 Ry Harris-Foulkes estimate = -91.60424215 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -6.67019020 Ry hartree contribution = 9.18613634 Ry xc contribution = -36.98259007 Ry ewald contribution = -57.13759822 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file BaTe.save init_run : 0.48s CPU 0.65s WALL ( 1 calls) electrons : 11.58s CPU 11.83s WALL ( 1 calls) Called by init_run: wfcinit : 0.32s CPU 0.35s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.52s CPU 9.71s WALL ( 8 calls) sum_band : 1.74s CPU 1.76s WALL ( 8 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.02s CPU 0.02s WALL ( 8 calls) newd : 0.30s CPU 0.30s WALL ( 8 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 544 calls) cegterg : 9.19s CPU 9.28s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.49s CPU 0.52s WALL ( 256 calls) addusdens : 0.15s CPU 0.15s WALL ( 8 calls) Called by *egterg: h_psi : 5.94s CPU 5.99s WALL ( 1313 calls) s_psi : 0.18s CPU 0.18s WALL ( 1313 calls) g_psi : 0.01s CPU 0.01s WALL ( 1025 calls) cdiaghg : 2.88s CPU 2.88s WALL ( 1249 calls) cegterg:over : 0.16s CPU 0.17s WALL ( 1025 calls) cegterg:upda : 0.13s CPU 0.14s WALL ( 1025 calls) cegterg:last : 0.04s CPU 0.05s WALL ( 256 calls) cdiaghg:chol : 0.16s CPU 0.16s WALL ( 1249 calls) cdiaghg:inve : 0.03s CPU 0.03s WALL ( 1249 calls) cdiaghg:para : 0.20s CPU 0.21s WALL ( 2498 calls) Called by h_psi: h_psi:vloc : 5.46s CPU 5.57s WALL ( 1313 calls) h_psi:vnl : 0.47s CPU 0.41s WALL ( 1313 calls) add_vuspsi : 0.27s CPU 0.23s WALL ( 1313 calls) General routines calbec : 0.24s CPU 0.23s WALL ( 1569 calls) fft : 0.06s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 6.05s CPU 6.16s WALL ( 82548 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.04s CPU 2.18s WALL ( 82854 calls) PWSCF : 14.50s CPU 16.09s WALL This run was terminated on: 14:11:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=