Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:51:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 26 8 972 662 118 Max 35 27 9 975 692 122 Sum 2487 1937 611 70101 48909 8607 bravais-lattice index = 14 lattice parameter (alat) = 12.7577 a.u. unit-cell volume = 1548.2061 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 12.757677 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.434289 celldm(5)= -0.434289 celldm(6)= -0.131421 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.131421 0.991327 0.000000 ) a(3) = ( -0.434289 -0.495663 0.752137 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.132571 0.664772 ) b(2) = ( 0.000000 1.008749 0.664772 ) b(3) = ( 0.000000 0.000000 1.329544 ) 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) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4342894 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4956633 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.4342894 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4956633 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3323861), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6647722), wk = 0.0156250 k( 4) = ( 0.0000000 0.2521873 0.1661931), wk = 0.0625000 k( 5) = ( 0.0000000 0.2521873 0.4985792), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5043746 -0.3323861), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5043746 0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0331427 0.1661931), wk = 0.0625000 k( 9) = ( 0.2500000 0.0331427 0.4985792), wk = 0.0625000 k( 10) = ( 0.2500000 0.2853301 0.3323861), wk = 0.0625000 k( 11) = ( 0.2500000 0.2853301 0.6647722), wk = 0.0312500 k( 12) = ( 0.2500000 0.2853301 -0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4712319 -0.1661931), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4712319 -0.8309653), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2190446 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2190446 0.3323861), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2190446 -0.6647722), wk = 0.0312500 k( 18) = ( -0.5000000 -0.0662855 -0.3323861), wk = 0.0312500 k( 19) = ( -0.5000000 -0.0662855 0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.1859018 -0.1661931), wk = 0.0625000 k( 21) = ( -0.5000000 0.1859018 -0.8309653), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5706601 -0.6647722), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5706601 -0.3323861), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5706601 -1.3295444), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 -0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 -0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 70101 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 48909 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 176, 52) NL pseudopotentials 0.28 Mb ( 88, 206) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 974) G-vector shells 0.00 Mb ( 466) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.56 Mb ( 176, 208) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.33 Mb ( 206, 2, 52) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 43.96505, renormalised to 44.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 7.2 secs per-process dynamical memory: 40.7 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.82E-04, avg # of iterations = 6.0 total cpu time spent up to now is 44.6 secs total energy = -240.28785285 Ry Harris-Foulkes estimate = -240.31718454 Ry estimated scf accuracy < 0.08073798 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-04, avg # of iterations = 2.5 total cpu time spent up to now is 57.9 secs total energy = -240.29853008 Ry Harris-Foulkes estimate = -240.30392504 Ry estimated scf accuracy < 0.01212202 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-05, avg # of iterations = 4.3 total cpu time spent up to now is 73.0 secs total energy = -240.30162749 Ry Harris-Foulkes estimate = -240.30200567 Ry estimated scf accuracy < 0.00144395 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-06, avg # of iterations = 7.6 total cpu time spent up to now is 89.9 secs total energy = -240.30192661 Ry Harris-Foulkes estimate = -240.30190824 Ry estimated scf accuracy < 0.00002036 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 3.5 total cpu time spent up to now is 104.8 secs total energy = -240.30193523 Ry Harris-Foulkes estimate = -240.30193574 Ry estimated scf accuracy < 0.00000197 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-09, avg # of iterations = 3.0 total cpu time spent up to now is 118.1 secs total energy = -240.30193581 Ry Harris-Foulkes estimate = -240.30193588 Ry estimated scf accuracy < 0.00000018 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-10, avg # of iterations = 2.8 total cpu time spent up to now is 129.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6157 PWs) bands (ev): -21.1923 -21.1923 -21.1692 -21.1692 -7.9126 -7.9126 -7.8270 -7.8270 -6.0084 -6.0084 -5.8738 -5.8738 -5.8629 -5.8629 -5.7811 -5.7811 -5.5808 -5.5808 -4.7906 -4.7906 -3.1744 -3.1744 -3.1627 -3.1627 2.3150 2.3150 3.0548 3.0548 3.3652 3.3652 3.6927 3.6927 3.8591 3.8591 4.6520 4.6520 4.7317 4.7317 5.3565 5.3565 5.3879 5.3879 6.3315 6.3315 7.6682 7.6682 8.3649 8.3649 8.8703 8.8703 9.9369 9.9377 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 0.0000 0.0000 k = 0.0000 0.0000 0.3324 ( 6127 PWs) bands (ev): -21.1905 -21.1905 -21.1706 -21.1706 -7.9147 -7.9147 -7.8546 -7.8546 -6.0972 -6.0972 -6.0476 -6.0476 -5.8487 -5.8487 -5.7835 -5.7835 -5.1586 -5.1586 -4.9550 -4.9550 -3.1419 -3.1419 -3.0507 -3.0507 2.1558 2.1558 2.8184 2.8184 3.5141 3.5141 3.8316 3.8316 4.4395 4.4395 4.6149 4.6149 4.8926 4.8926 4.9644 4.9644 5.5189 5.5189 6.0062 6.0062 7.1382 7.1382 7.8982 7.8982 8.6027 8.6027 9.7185 9.7185 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 0.0000 0.0000 k = 0.0000 0.0000-0.6648 ( 6126 PWs) bands (ev): -21.1888 -21.1888 -21.1720 -21.1720 -7.9171 -7.9171 -7.8834 -7.8834 -6.2078 -6.2078 -6.0890 -6.0890 -5.8201 -5.8201 -5.7709 -5.7709 -5.1470 -5.1470 -4.7219 -4.7219 -3.3114 -3.3114 -2.9344 -2.9344 2.9086 2.9086 3.0291 3.0291 3.4412 3.4412 3.6030 3.6030 3.8858 3.8858 4.4690 4.4690 4.4799 4.4799 4.7824 4.7824 5.4579 5.4579 5.9051 5.9051 7.3538 7.3539 8.2979 8.2980 8.4927 8.4927 9.9936 9.9937 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 0.0000 0.0000 k = 0.0000 0.2522 0.1662 ( 6133 PWs) bands (ev): -21.1888 -21.1888 -21.1724 -21.1724 -7.9091 -7.9091 -7.8536 -7.8536 -6.0467 -6.0467 -6.0148 -6.0148 -5.8976 -5.8976 -5.8527 -5.8527 -5.2088 -5.2088 -4.8771 -4.8771 -3.1409 -3.1409 -3.0382 -3.0382 2.2783 2.2783 2.5257 2.5257 3.6441 3.6441 4.0439 4.0439 4.1918 4.1918 4.4312 4.4312 4.6600 4.6600 5.2896 5.2896 5.3969 5.3969 6.0552 6.0552 7.7018 7.7018 8.0379 8.0379 8.4752 8.4752 9.2152 9.2152 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 0.0000 0.0000 k = 0.0000 0.2522 0.4986 ( 6122 PWs) bands (ev): -21.1864 -21.1864 -21.1745 -21.1745 -7.9112 -7.9112 -7.8811 -7.8811 -6.1443 -6.1443 -6.1087 -6.1087 -5.8611 -5.8611 -5.8332 -5.8332 -5.0132 -5.0132 -4.8579 -4.8579 -3.1687 -3.1687 -2.9793 -2.9793 2.4385 2.4385 2.6559 2.6559 3.5059 3.5059 3.9336 3.9336 4.2161 4.2161 4.4588 4.4588 4.8286 4.8286 5.1298 5.1298 5.3029 5.3029 5.6879 5.6879 7.5518 7.5518 7.8755 7.8755 8.5339 8.5340 9.5155 9.5156 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 0.0000 0.0000 k = 0.0000-0.5044-0.3324 ( 6108 PWs) bands (ev): -21.1805 -21.1805 -21.1805 -21.1805 -7.8925 -7.8925 -7.8925 -7.8925 -6.0895 -6.0895 -6.0895 -6.0895 -5.9004 -5.9004 -5.9004 -5.9004 -4.9424 -4.9424 -4.9422 -4.9422 -3.0324 -3.0324 -3.0323 -3.0323 2.3105 2.3105 2.3106 2.3106 3.7005 3.7005 3.7006 3.7006 4.5225 4.5225 4.5225 4.5225 5.1736 5.1736 5.1736 5.1736 5.5609 5.5609 5.5609 5.5609 7.3438 7.3438 7.3439 7.3439 9.3462 9.3462 9.3462 9.3462 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 0.0000 0.0000 k = 0.0000-0.5044 0.0000 ( 6110 PWs) bands (ev): -21.1820 -21.1820 -21.1789 -21.1789 -7.8986 -7.8986 -7.8875 -7.8875 -6.1458 -6.1458 -6.0480 -6.0480 -5.9161 -5.9161 -5.8594 -5.8594 -5.0001 -5.0001 -4.8774 -4.8774 -3.0796 -3.0796 -3.0265 -3.0265 2.2526 2.2526 2.9446 2.9446 3.4232 3.4232 3.6630 3.6630 4.1214 4.1214 4.4597 4.4597 4.7521 4.7521 5.2813 5.2813 5.3670 5.3670 5.8614 5.8614 7.4051 7.4051 8.3352 8.3352 8.8736 8.8736 9.2848 9.2849 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 0.0000 0.0000 k = 0.2500 0.0331 0.1662 ( 6133 PWs) bands (ev): -21.1888 -21.1888 -21.1724 -21.1724 -7.9091 -7.9091 -7.8536 -7.8536 -6.0467 -6.0467 -6.0148 -6.0148 -5.8976 -5.8976 -5.8527 -5.8527 -5.2088 -5.2088 -4.8771 -4.8771 -3.1409 -3.1409 -3.0382 -3.0382 2.2783 2.2783 2.5257 2.5257 3.6441 3.6441 4.0439 4.0439 4.1918 4.1918 4.4312 4.4312 4.6600 4.6600 5.2896 5.2896 5.3969 5.3969 6.0552 6.0552 7.7018 7.7018 8.0379 8.0379 8.4752 8.4752 9.2152 9.2152 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 0.0000 0.0000 k = 0.2500 0.0331 0.4986 ( 6122 PWs) bands (ev): -21.1864 -21.1864 -21.1745 -21.1745 -7.9112 -7.9112 -7.8811 -7.8811 -6.1443 -6.1443 -6.1087 -6.1087 -5.8611 -5.8611 -5.8332 -5.8332 -5.0132 -5.0132 -4.8579 -4.8579 -3.1687 -3.1687 -2.9793 -2.9793 2.4385 2.4385 2.6559 2.6559 3.5059 3.5059 3.9336 3.9336 4.2161 4.2161 4.4588 4.4588 4.8286 4.8286 5.1298 5.1298 5.3029 5.3029 5.6879 5.6879 7.5517 7.5518 7.8755 7.8755 8.5339 8.5339 9.5154 9.5155 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 0.0000 0.0000 k = 0.2500 0.2853 0.3324 ( 6110 PWs) bands (ev): -21.1820 -21.1820 -21.1789 -21.1789 -7.8986 -7.8986 -7.8875 -7.8875 -6.1458 -6.1458 -6.0480 -6.0480 -5.9161 -5.9161 -5.8594 -5.8594 -5.0000 -5.0000 -4.8774 -4.8774 -3.0797 -3.0797 -3.0264 -3.0264 2.2526 2.2526 2.9445 2.9445 3.4233 3.4233 3.6630 3.6630 4.1215 4.1215 4.4598 4.4598 4.7521 4.7521 5.2814 5.2814 5.3670 5.3670 5.8614 5.8614 7.4052 7.4052 8.3351 8.3351 8.8736 8.8736 9.2848 9.2848 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 0.0000 0.0000 k = 0.2500 0.2853 0.6648 ( 6124 PWs) bands (ev): -21.1804 -21.1804 -21.1804 -21.1804 -7.8952 -7.8952 -7.8952 -7.8952 -6.1167 -6.1167 -6.1167 -6.1167 -5.8776 -5.8776 -5.8776 -5.8776 -4.9022 -4.9022 -4.9021 -4.9021 -3.1107 -3.1107 -3.1106 -3.1106 2.9428 2.9428 2.9429 2.9429 3.5115 3.5115 3.5116 3.5116 4.1152 4.1152 4.1153 4.1153 4.9710 4.9710 4.9711 4.9711 5.3705 5.3705 5.3706 5.3706 7.9449 7.9449 7.9450 7.9450 9.2760 9.2760 9.2760 9.2760 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 0.0000 0.0000 k = 0.2500 0.2853-0.0000 ( 6164 PWs) bands (ev): -21.1836 -21.1836 -21.1774 -21.1774 -7.9029 -7.9029 -7.8811 -7.8811 -6.1850 -6.1850 -5.9980 -5.9980 -5.9305 -5.9305 -5.8138 -5.8138 -5.0893 -5.0893 -4.8481 -4.8481 -3.0719 -3.0719 -3.0019 -3.0019 2.4259 2.4259 3.1516 3.1516 3.3963 3.3963 3.4358 3.4358 3.7573 3.7573 4.1095 4.1095 4.2503 4.2503 5.4270 5.4270 5.4272 5.4272 6.5273 6.5273 8.2323 8.2323 8.6308 8.6308 8.7029 8.7029 9.1220 9.1220 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 0.0000 0.0000 k = 0.2500-0.4712-0.1662 ( 6122 PWs) bands (ev): -21.1864 -21.1864 -21.1745 -21.1745 -7.9112 -7.9112 -7.8811 -7.8811 -6.1443 -6.1443 -6.1087 -6.1087 -5.8611 -5.8611 -5.8332 -5.8332 -5.0134 -5.0134 -4.8577 -4.8577 -3.1688 -3.1688 -2.9792 -2.9792 2.4384 2.4384 2.6560 2.6560 3.5059 3.5059 3.9336 3.9336 4.2161 4.2161 4.4588 4.4588 4.8287 4.8287 5.1298 5.1298 5.3029 5.3029 5.6878 5.6878 7.5517 7.5517 7.8755 7.8755 8.5340 8.5340 9.5155 9.5155 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 0.0000 0.0000 k = 0.2500-0.4712-0.8310 ( 6116 PWs) bands (ev): -21.1841 -21.1841 -21.1766 -21.1766 -7.9219 -7.9219 -7.8925 -7.8925 -6.2586 -6.2586 -6.0855 -6.0855 -5.8745 -5.8745 -5.8070 -5.8070 -4.9143 -4.9143 -4.8702 -4.8702 -3.0454 -3.0454 -2.9202 -2.9202 2.2828 2.2828 2.8125 2.8125 3.0823 3.0823 3.6296 3.6296 4.1215 4.1215 4.2724 4.2724 4.5927 4.5927 5.3947 5.3947 5.4697 5.4697 6.2396 6.2396 7.7728 7.7728 8.0422 8.0422 8.8372 8.8372 9.5552 9.5555 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 0.0000 0.0000 k = 0.2500-0.2190 0.0000 ( 6127 PWs) bands (ev): -21.1905 -21.1905 -21.1706 -21.1706 -7.9147 -7.9147 -7.8546 -7.8546 -6.0972 -6.0972 -6.0476 -6.0476 -5.8487 -5.8487 -5.7835 -5.7835 -5.1588 -5.1588 -4.9549 -4.9549 -3.1420 -3.1420 -3.0505 -3.0505 2.1558 2.1558 2.8185 2.8185 3.5141 3.5141 3.8315 3.8315 4.4395 4.4395 4.6149 4.6149 4.8926 4.8926 4.9644 4.9644 5.5189 5.5189 6.0062 6.0062 7.1381 7.1381 7.8983 7.8983 8.6028 8.6028 9.7185 9.7189 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 0.0000 0.0000 k = 0.2500-0.2190 0.3324 ( 6145 PWs) bands (ev): -21.1889 -21.1889 -21.1721 -21.1721 -7.9224 -7.9224 -7.8710 -7.8710 -6.1543 -6.1543 -6.1084 -6.1084 -5.8375 -5.8375 -5.8255 -5.8255 -4.9816 -4.9816 -4.9336 -4.9336 -3.1770 -3.1770 -2.8991 -2.8991 2.1001 2.1001 2.5086 2.5086 3.2771 3.2771 4.2821 4.2821 4.3956 4.3956 4.6458 4.6458 5.0864 5.0864 5.2290 5.2290 5.4312 5.4312 5.6155 5.6155 7.4234 7.4234 7.4542 7.4542 8.4024 8.4024 9.1473 9.1473 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 0.0000 0.0000 k = 0.2500-0.2190-0.6648 ( 6102 PWs) bands (ev): -21.1872 -21.1872 -21.1735 -21.1735 -7.9312 -7.9312 -7.8891 -7.8891 -6.2411 -6.2411 -6.1473 -6.1473 -5.8253 -5.8253 -5.7993 -5.7993 -4.9609 -4.9609 -4.7977 -4.7977 -3.1126 -3.1126 -2.9130 -2.9130 2.3865 2.3865 2.9794 2.9794 3.0802 3.0802 3.2670 3.2670 4.3800 4.3800 4.4311 4.4311 4.7403 4.7403 5.1821 5.1821 5.5252 5.5252 5.9468 5.9468 7.4665 7.4665 8.0240 8.0240 9.0042 9.0042 9.5523 9.5525 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 0.0000 0.0000 k =-0.5000-0.0663-0.3324 ( 6108 PWs) bands (ev): -21.1805 -21.1805 -21.1805 -21.1805 -7.8925 -7.8925 -7.8925 -7.8925 -6.0895 -6.0895 -6.0895 -6.0895 -5.9004 -5.9004 -5.9004 -5.9004 -4.9424 -4.9424 -4.9422 -4.9422 -3.0324 -3.0324 -3.0323 -3.0323 2.3106 2.3106 2.3106 2.3106 3.7005 3.7005 3.7006 3.7006 4.5225 4.5225 4.5225 4.5225 5.1736 5.1736 5.1736 5.1736 5.5609 5.5609 5.5609 5.5609 7.3438 7.3438 7.3439 7.3439 9.3462 9.3462 9.3462 9.3462 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 0.0000 0.0000 k =-0.5000-0.0663 0.0000 ( 6110 PWs) bands (ev): -21.1820 -21.1820 -21.1789 -21.1789 -7.8986 -7.8986 -7.8875 -7.8875 -6.1458 -6.1458 -6.0480 -6.0480 -5.9161 -5.9161 -5.8594 -5.8594 -5.0001 -5.0001 -4.8774 -4.8774 -3.0796 -3.0796 -3.0265 -3.0265 2.2526 2.2526 2.9446 2.9446 3.4232 3.4232 3.6630 3.6630 4.1214 4.1214 4.4597 4.4597 4.7521 4.7521 5.2813 5.2813 5.3670 5.3670 5.8614 5.8614 7.4051 7.4051 8.3352 8.3352 8.8736 8.8736 9.2849 9.2849 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 0.0000 0.0000 k =-0.5000 0.1859-0.1662 ( 6122 PWs) bands (ev): -21.1864 -21.1864 -21.1745 -21.1745 -7.9112 -7.9112 -7.8811 -7.8811 -6.1443 -6.1443 -6.1087 -6.1087 -5.8611 -5.8611 -5.8332 -5.8332 -5.0134 -5.0134 -4.8577 -4.8577 -3.1688 -3.1688 -2.9792 -2.9792 2.4384 2.4384 2.6560 2.6560 3.5059 3.5059 3.9336 3.9336 4.2161 4.2161 4.4588 4.4588 4.8287 4.8287 5.1298 5.1298 5.3029 5.3029 5.6878 5.6878 7.5517 7.5517 7.8755 7.8755 8.5340 8.5340 9.5155 9.5156 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 0.0000 0.0000 k =-0.5000 0.1859-0.8310 ( 6116 PWs) bands (ev): -21.1841 -21.1841 -21.1766 -21.1766 -7.9219 -7.9219 -7.8925 -7.8925 -6.2586 -6.2586 -6.0855 -6.0855 -5.8745 -5.8745 -5.8070 -5.8070 -4.9143 -4.9143 -4.8702 -4.8702 -3.0454 -3.0454 -2.9202 -2.9202 2.2828 2.2828 2.8125 2.8125 3.0823 3.0823 3.6296 3.6296 4.1215 4.1215 4.2724 4.2724 4.5927 4.5927 5.3947 5.3947 5.4697 5.4697 6.2396 6.2396 7.7728 7.7728 8.0422 8.0422 8.8372 8.8372 9.5554 9.5558 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 0.0000 0.0000 k =-0.5000-0.5707-0.6648 ( 6126 PWs) bands (ev): -21.1888 -21.1888 -21.1720 -21.1720 -7.9171 -7.9171 -7.8834 -7.8834 -6.2077 -6.2077 -6.0890 -6.0890 -5.8201 -5.8201 -5.7709 -5.7709 -5.1471 -5.1471 -4.7218 -4.7218 -3.3115 -3.3115 -2.9342 -2.9342 2.9084 2.9084 3.0292 3.0292 3.4413 3.4413 3.6029 3.6029 3.8857 3.8857 4.4691 4.4691 4.4799 4.4799 4.7825 4.7825 5.4578 5.4578 5.9050 5.9050 7.3538 7.3538 8.2980 8.2980 8.4927 8.4927 9.9937 9.9937 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 0.0000 0.0000 k =-0.5000-0.5707-0.3324 ( 6102 PWs) bands (ev): -21.1872 -21.1872 -21.1735 -21.1735 -7.9312 -7.9312 -7.8891 -7.8891 -6.2411 -6.2411 -6.1473 -6.1473 -5.8253 -5.8253 -5.7993 -5.7993 -4.9611 -4.9611 -4.7975 -4.7975 -3.1128 -3.1128 -2.9129 -2.9129 2.3865 2.3865 2.9795 2.9795 3.0801 3.0801 3.2670 3.2670 4.3800 4.3800 4.4312 4.4312 4.7403 4.7403 5.1822 5.1822 5.5251 5.5251 5.9467 5.9467 7.4666 7.4666 8.0239 8.0239 9.0042 9.0042 9.5522 9.5528 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 0.0000 0.0000 k =-0.5000-0.5707-1.3295 ( 6068 PWs) bands (ev): -21.1855 -21.1855 -21.1750 -21.1750 -7.9470 -7.9470 -7.8971 -7.8971 -6.3495 -6.3495 -6.1015 -6.1015 -5.8342 -5.8342 -5.7730 -5.7730 -4.9037 -4.9037 -4.8137 -4.8137 -2.9731 -2.9731 -2.8557 -2.8557 2.6159 2.6159 2.6163 2.6163 3.2673 3.2673 3.3202 3.3202 3.5454 3.5454 3.7671 3.7671 4.6666 4.6666 5.4747 5.4747 5.5287 5.5287 6.7668 6.7668 8.2844 8.2844 8.6701 8.6701 8.8358 8.8358 8.8631 8.8631 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 0.0000 0.0000 the Fermi energy is 6.9431 ev ! total energy = -240.30193585 Ry Harris-Foulkes estimate = -240.30193586 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.24565647 Ry hartree contribution = 20.06490353 Ry xc contribution = -107.14995320 Ry ewald contribution = -148.97122971 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file BaTe2.save init_run : 4.06s CPU 4.19s WALL ( 1 calls) electrons : 122.00s CPU 122.73s WALL ( 1 calls) Called by init_run: wfcinit : 3.70s CPU 3.79s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 106.80s CPU 107.38s WALL ( 8 calls) sum_band : 14.39s CPU 14.50s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 8 calls) v_h : 0.00s CPU 0.01s WALL ( 8 calls) v_xc : 0.08s CPU 0.07s WALL ( 8 calls) newd : 0.68s CPU 0.69s WALL ( 8 calls) mix_rho : 0.05s CPU 0.06s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 408 calls) cegterg : 105.80s CPU 106.29s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.25s WALL ( 192 calls) addusdens : 0.24s CPU 0.24s WALL ( 8 calls) Called by *egterg: h_psi : 66.94s CPU 67.47s WALL ( 1080 calls) s_psi : 1.16s CPU 1.13s WALL ( 1080 calls) g_psi : 0.02s CPU 0.02s WALL ( 864 calls) cdiaghg : 35.93s CPU 36.05s WALL ( 1032 calls) cegterg:over : 2.50s CPU 2.50s WALL ( 864 calls) cegterg:upda : 1.08s CPU 1.02s WALL ( 864 calls) cegterg:last : 0.43s CPU 0.41s WALL ( 192 calls) cdiaghg:chol : 1.27s CPU 1.26s WALL ( 1032 calls) cdiaghg:inve : 0.84s CPU 0.84s WALL ( 1032 calls) cdiaghg:para : 4.09s CPU 4.09s WALL ( 2064 calls) Called by h_psi: h_psi:vloc : 63.84s CPU 64.34s WALL ( 1080 calls) h_psi:vnl : 3.09s CPU 3.11s WALL ( 1080 calls) add_vuspsi : 1.35s CPU 1.34s WALL ( 1080 calls) General routines calbec : 2.25s CPU 2.27s WALL ( 1272 calls) fft : 0.30s CPU 0.31s WALL ( 242 calls) ffts : 0.06s CPU 0.06s WALL ( 64 calls) fftw : 75.27s CPU 75.86s WALL ( 137016 calls) interpolate : 0.13s CPU 0.13s WALL ( 64 calls) Parallel routines fft_scatter : 67.99s CPU 68.47s WALL ( 137322 calls) PWSCF : 2m14.14s CPU 2m17.25s WALL This run was terminated on: 23:53:56 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=