Program PWSCF v.5.1.1 starts on 23Jul2015 at 16: 5:32 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 107 84 23 2653 1846 273 Max 109 85 24 2654 1865 276 Sum 3433 2709 757 84901 59349 8781 bravais-lattice index = 14 lattice parameter (alat) = 14.9572 a.u. unit-cell volume = 1872.8460 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 14.957181 celldm(2)= 1.000000 celldm(3)= 0.559697 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 0.559697 ) 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 1.786682 ) PseudoPot. # 1 for Ba read from file: /home/autes/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: /home/autes/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) 8 Sym. Ops. (no inversion) found ( 4 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -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 = 6 inv. 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 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E C2 2S4 -2S4 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 0.00 1.41 -1.41 0.00 0.00 G_7 2.00 -2.00 0.00 -1.41 1.41 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C2' -2C2' 3 -3 4 -4 2s_d -2s_d 5 -5 6 -6 2S4 7 8 -E -1 -2S4 -7 -8 Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3573363), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7146727), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3573363), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.7146727), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3573363), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.7146727), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 84901 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 59349 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 462, 68) NL pseudopotentials 0.97 Mb ( 231, 274) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2654) G-vector shells 0.01 Mb ( 1201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 462, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.57 Mb ( 274, 2, 68) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 55.96461, renormalised to 56.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 61.7 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 3.8 total cpu time spent up to now is 13.6 secs total energy = -297.37508792 Ry Harris-Foulkes estimate = -297.42828837 Ry estimated scf accuracy < 0.15214237 Ry iteration # 2 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.72E-04, avg # of iterations = 1.9 total cpu time spent up to now is 16.9 secs total energy = -297.38626855 Ry Harris-Foulkes estimate = -297.39102934 Ry estimated scf accuracy < 0.02621463 Ry iteration # 3 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.68E-05, avg # of iterations = 7.2 total cpu time spent up to now is 21.3 secs total energy = -297.38872171 Ry Harris-Foulkes estimate = -297.38937447 Ry estimated scf accuracy < 0.00728632 Ry iteration # 4 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-05, avg # of iterations = 4.2 total cpu time spent up to now is 25.0 secs total energy = -297.38942456 Ry Harris-Foulkes estimate = -297.38952190 Ry estimated scf accuracy < 0.00067390 Ry iteration # 5 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 5.4 total cpu time spent up to now is 29.8 secs total energy = -297.38959278 Ry Harris-Foulkes estimate = -297.38963550 Ry estimated scf accuracy < 0.00015566 Ry iteration # 6 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.78E-07, avg # of iterations = 2.1 total cpu time spent up to now is 33.4 secs total energy = -297.38962174 Ry Harris-Foulkes estimate = -297.38962412 Ry estimated scf accuracy < 0.00001040 Ry iteration # 7 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-08, avg # of iterations = 2.9 total cpu time spent up to now is 37.2 secs total energy = -297.38962349 Ry Harris-Foulkes estimate = -297.38962609 Ry estimated scf accuracy < 0.00000680 Ry iteration # 8 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-08, avg # of iterations = 2.0 total cpu time spent up to now is 40.7 secs total energy = -297.38962500 Ry Harris-Foulkes estimate = -297.38962501 Ry estimated scf accuracy < 0.00000014 Ry iteration # 9 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.55E-10, avg # of iterations = 3.6 total cpu time spent up to now is 45.3 secs total energy = -297.38962508 Ry Harris-Foulkes estimate = -297.38962507 Ry estimated scf accuracy < 0.00000005 Ry iteration # 10 ecut= 38.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.67E-11, avg # of iterations = 2.3 total cpu time spent up to now is 49.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7441 PWs) bands (ev): -20.6979 -20.6979 -20.6955 -20.6955 -7.3989 -7.3989 -7.3318 -7.3318 -5.8116 -5.8116 -5.6867 -5.6867 -5.3834 -5.3834 -5.3653 -5.3653 -5.3366 -5.3366 -5.1944 -5.1944 -3.5153 -3.5153 -3.3562 -3.3562 -2.2581 -2.2581 -1.9826 -1.9826 2.6172 2.6172 2.7075 2.7075 3.3795 3.3795 4.0421 4.0421 4.2854 4.2854 4.6089 4.6089 4.6383 4.6383 5.1357 5.1357 5.8333 5.8333 5.9247 5.9247 6.2549 6.2549 6.3471 6.3471 6.6566 6.6566 6.8560 6.8560 7.5884 7.5884 7.9966 7.9966 8.6274 8.6274 8.8502 8.8502 9.0800 9.0800 9.5438 9.5984 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3573 ( 7377 PWs) bands (ev): -20.6920 -20.6920 -20.6898 -20.6898 -7.3977 -7.3977 -7.3609 -7.3609 -5.7829 -5.7829 -5.5911 -5.5911 -5.4014 -5.4014 -5.3581 -5.3581 -5.2564 -5.2564 -5.1064 -5.1064 -3.5313 -3.5313 -3.4161 -3.4161 -2.3168 -2.3168 -2.1359 -2.1359 2.5733 2.5733 2.6412 2.6412 3.0500 3.0500 3.6702 3.6702 3.8047 3.8047 4.1186 4.1186 4.2651 4.2651 5.5503 5.5503 5.7603 5.7603 5.8456 5.8456 6.1073 6.1073 6.3054 6.3054 6.5800 6.5800 6.7488 6.7488 7.7128 7.7128 8.1214 8.1214 8.8942 8.8942 9.1220 9.1220 9.2556 9.2556 9.7220 9.7220 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7147 ( 7420 PWs) bands (ev): -20.6825 -20.6825 -20.6804 -20.6804 -7.4151 -7.4151 -7.4011 -7.4011 -5.7943 -5.7943 -5.4778 -5.4778 -5.4145 -5.4145 -5.3166 -5.3166 -4.9834 -4.9834 -4.8951 -4.8951 -3.5581 -3.5581 -3.5382 -3.5382 -2.5069 -2.5069 -2.4747 -2.4747 2.2680 2.2680 2.3942 2.3942 2.4146 2.4146 3.6681 3.6681 3.8310 3.8310 4.0665 4.0665 4.4547 4.4547 4.7348 4.7348 5.1345 5.1345 5.2576 5.2576 5.4943 5.4943 6.2383 6.2383 6.6074 6.6074 6.7035 6.7035 8.5591 8.5591 8.9480 8.9480 9.1745 9.1745 9.4035 9.4035 9.6094 9.6094 9.8831 9.8831 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333-0.0000 ( 7390 PWs) bands (ev): -20.6973 -20.6973 -20.6961 -20.6961 -7.3916 -7.3891 -7.3596 -7.3554 -5.8729 -5.8662 -5.7986 -5.7963 -5.4087 -5.3796 -5.3635 -5.3452 -5.1510 -5.1391 -5.0473 -5.0247 -3.6011 -3.5893 -3.5039 -3.4996 -2.1766 -2.1721 -2.0550 -2.0512 2.8346 2.8562 2.9661 2.9795 3.4338 3.4633 3.7061 3.8133 4.0441 4.1332 4.4642 4.5479 4.6699 4.6985 5.1195 5.3371 5.5274 5.5972 5.7579 5.9539 6.0033 6.0921 6.2563 6.2965 6.5808 6.5850 6.6868 6.7212 7.9199 8.0639 8.1143 8.1857 8.3252 8.3416 8.5594 8.7724 9.2010 9.2360 9.6141 9.6356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.3573 ( 7398 PWs) bands (ev): -20.6914 -20.6914 -20.6903 -20.6903 -7.3946 -7.3922 -7.3774 -7.3725 -5.8001 -5.7853 -5.7005 -5.6849 -5.4504 -5.4241 -5.3938 -5.3767 -5.1029 -5.0716 -5.0098 -4.9855 -3.5606 -3.5475 -3.4781 -3.4722 -2.2958 -2.2917 -2.2047 -2.1978 2.5744 2.5913 2.8400 2.8877 2.9526 3.0363 3.3821 3.4620 4.0256 4.1073 4.2910 4.3776 4.5172 4.5938 5.1194 5.2778 5.4203 5.4368 5.5444 5.6077 5.7265 5.8125 5.9195 6.0573 6.5285 6.6222 6.7613 6.7977 8.2064 8.3468 8.4433 8.5047 8.8522 8.8739 9.0030 9.0581 9.5089 9.5182 9.9337 9.9394 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3333 0.7147 ( 7418 PWs) bands (ev): -20.6820 -20.6820 -20.6810 -20.6810 -7.4141 -7.4108 -7.4074 -7.4020 -5.7416 -5.7214 -5.5735 -5.5541 -5.4204 -5.4106 -5.3911 -5.3667 -4.9531 -4.9339 -4.8973 -4.8774 -3.4903 -3.4806 -3.4520 -3.4494 -2.5646 -2.5562 -2.5420 -2.5318 2.3108 2.3215 2.4372 2.4577 2.5550 2.6036 3.0899 3.1515 3.8529 4.0365 4.0880 4.2822 4.5120 4.5541 4.6206 4.8502 4.8911 4.9583 5.4248 5.5868 5.6768 5.7815 6.0103 6.1089 6.2209 6.3779 6.5516 6.5986 8.4169 8.4382 8.5999 8.6460 8.7465 8.7996 9.1313 9.1924 10.0254 10.0503 10.2664 10.2859 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333-0.0000 ( 7393 PWs) bands (ev): -20.6970 -20.6970 -20.6964 -20.6964 -7.3922 -7.3912 -7.3773 -7.3737 -5.9244 -5.9183 -5.8918 -5.8816 -5.3265 -5.3182 -5.2816 -5.2765 -5.0352 -5.0131 -4.9373 -4.9128 -3.7704 -3.7599 -3.7007 -3.6971 -2.0582 -2.0558 -1.9910 -1.9891 2.5454 2.5585 2.8694 2.8881 3.5620 3.6328 4.0495 4.0523 4.2065 4.2904 4.4463 4.5983 4.7381 4.9469 5.2014 5.3824 5.5030 5.5668 5.7545 5.7648 5.8935 5.9587 6.0892 6.1623 6.2143 6.3399 6.3699 6.3852 7.7605 7.7975 7.9399 8.0406 8.5245 8.6643 8.7354 8.8049 9.6224 9.6375 9.8033 9.8204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.3573 ( 7393 PWs) bands (ev): -20.6912 -20.6912 -20.6906 -20.6906 -7.3951 -7.3942 -7.3872 -7.3828 -5.8277 -5.8267 -5.7793 -5.7712 -5.3952 -5.3862 -5.3690 -5.3654 -4.9877 -4.9723 -4.9260 -4.9034 -3.6441 -3.6330 -3.5827 -3.5792 -2.2434 -2.2404 -2.1848 -2.1810 2.5636 2.5703 2.7328 2.7471 3.1318 3.1357 3.5706 3.5711 3.8911 3.9558 4.3736 4.3836 4.6561 4.7421 5.1202 5.2473 5.3295 5.4047 5.5632 5.5647 5.6654 5.8035 5.9041 5.9624 6.2977 6.3094 6.5533 6.5683 7.9781 8.0319 8.4636 8.4886 8.9317 8.9677 9.0336 9.0740 10.0466 10.0482 10.1869 10.1892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.3333 0.7147 ( 7407 PWs) bands (ev): -20.6817 -20.6817 -20.6812 -20.6812 -7.4136 -7.4114 -7.4088 -7.4047 -5.7092 -5.6896 -5.5885 -5.5787 -5.4487 -5.4408 -5.4084 -5.3992 -4.9368 -4.9349 -4.8894 -4.8744 -3.4341 -3.4235 -3.4030 -3.4023 -2.5925 -2.5810 -2.5651 -2.5562 2.2318 2.2444 2.3266 2.3380 2.7395 2.7596 3.1066 3.1642 3.9927 4.0128 4.2167 4.2587 4.5984 4.6337 4.8628 4.9155 5.0043 5.0797 5.2502 5.3492 5.4762 5.5273 5.6372 5.7105 6.1423 6.2764 6.3776 6.4278 8.4401 8.4781 8.6776 8.6847 8.8623 8.8643 8.9785 9.0104 10.5288 10.5419 10.6891 10.7176 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3028 ev ! total energy = -297.38962509 Ry Harris-Foulkes estimate = -297.38962509 Ry estimated scf accuracy < 7.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 10.99345790 Ry hartree contribution = 19.53574821 Ry xc contribution = -140.35287380 Ry ewald contribution = -187.56595741 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaTe3.save init_run : 1.76s CPU 2.39s WALL ( 1 calls) electrons : 41.66s CPU 44.20s WALL ( 1 calls) Called by init_run: wfcinit : 1.04s CPU 1.20s WALL ( 1 calls) potinit : 0.10s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 32.36s CPU 34.16s WALL ( 11 calls) sum_band : 5.90s CPU 6.14s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.17s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.14s WALL ( 11 calls) newd : 3.42s CPU 3.44s WALL ( 11 calls) mix_rho : 0.08s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.09s WALL ( 207 calls) cegterg : 30.33s CPU 32.11s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.47s CPU 0.50s WALL ( 99 calls) addusdens : 1.26s CPU 1.27s WALL ( 11 calls) Called by *egterg: h_psi : 20.73s CPU 22.36s WALL ( 478 calls) s_psi : 2.48s CPU 2.50s WALL ( 478 calls) g_psi : 0.04s CPU 0.04s WALL ( 370 calls) cdiaghg : 5.12s CPU 5.03s WALL ( 460 calls) cegterg:over : 1.13s CPU 1.08s WALL ( 370 calls) cegterg:upda : 0.42s CPU 0.60s WALL ( 370 calls) cegterg:last : 0.23s CPU 0.27s WALL ( 99 calls) Called by h_psi: h_psi:vloc : 17.35s CPU 18.84s WALL ( 478 calls) h_psi:vnl : 3.37s CPU 3.49s WALL ( 478 calls) add_vuspsi : 1.63s CPU 1.83s WALL ( 478 calls) General routines calbec : 2.29s CPU 2.19s WALL ( 577 calls) fft : 0.34s CPU 0.40s WALL ( 335 calls) ffts : 0.05s CPU 0.05s WALL ( 88 calls) fftw : 19.63s CPU 21.23s WALL ( 86072 calls) interpolate : 0.13s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 11.36s CPU 12.85s WALL ( 86495 calls) PWSCF : 46.06s CPU 52.59s WALL This run was terminated on: 16: 6:24 23Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=