Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:53 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 110 87 24 4134 2877 416 Max 111 88 25 4137 2903 418 Sum 3985 3133 869 148889 104013 15023 bravais-lattice index = 14 lattice parameter (alat) = 16.0929 a.u. unit-cell volume = 3285.3713 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 16.092907 celldm(2)= 1.000000 celldm(3)= 0.788281 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 0.788281 ) 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 1.268583 ) 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 PseudoPot. # 3 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3171458), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6342917), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3171458), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6342917), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3171458), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6342917), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 148889 G-vectors FFT dimensions: ( 72, 72, 60) Smooth grid: 104013 G-vectors FFT dimensions: ( 64, 64, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.07 Mb ( 730, 96) NL pseudopotentials 2.66 Mb ( 365, 478) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4137) G-vector shells 0.01 Mb ( 1914) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.28 Mb ( 730, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.40 Mb ( 478, 2, 96) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 79.95512, renormalised to 80.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 6.3 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 9.2 total cpu time spent up to now is 21.2 secs total energy = -375.00461360 Ry Harris-Foulkes estimate = -375.06900006 Ry estimated scf accuracy < 0.20423052 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 3.1 total cpu time spent up to now is 27.1 secs total energy = -375.01984338 Ry Harris-Foulkes estimate = -375.05356378 Ry estimated scf accuracy < 0.05998603 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.50E-05, avg # of iterations = 6.4 total cpu time spent up to now is 34.3 secs total energy = -375.03437336 Ry Harris-Foulkes estimate = -375.04874952 Ry estimated scf accuracy < 0.03326237 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.16E-05, avg # of iterations = 4.1 total cpu time spent up to now is 40.4 secs total energy = -375.04153683 Ry Harris-Foulkes estimate = -375.04167245 Ry estimated scf accuracy < 0.00080923 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 10.0 total cpu time spent up to now is 49.3 secs total energy = -375.04174957 Ry Harris-Foulkes estimate = -375.04176808 Ry estimated scf accuracy < 0.00005397 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-08, avg # of iterations = 3.0 total cpu time spent up to now is 55.3 secs total energy = -375.04176381 Ry Harris-Foulkes estimate = -375.04176403 Ry estimated scf accuracy < 0.00000212 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 4.0 total cpu time spent up to now is 62.6 secs total energy = -375.04176502 Ry Harris-Foulkes estimate = -375.04176548 Ry estimated scf accuracy < 0.00000121 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-09, avg # of iterations = 2.0 total cpu time spent up to now is 68.1 secs total energy = -375.04176520 Ry Harris-Foulkes estimate = -375.04176524 Ry estimated scf accuracy < 0.00000009 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 3.1 total cpu time spent up to now is 74.3 secs total energy = -375.04176523 Ry Harris-Foulkes estimate = -375.04176524 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 2.3 total cpu time spent up to now is 79.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13049 PWs) bands (ev): -22.7239 -22.7239 -22.7228 -22.7228 -9.4117 -9.4117 -9.3848 -9.3848 -7.5485 -7.5485 -7.4245 -7.4245 -7.4208 -7.4208 -7.3870 -7.3870 -6.7238 -6.7238 -6.1678 -6.1678 -5.6002 -5.6002 -5.4931 -5.4931 -5.3952 -5.3952 -5.3759 -5.3759 -5.1618 -5.1618 -5.1509 -5.1509 -0.6042 -0.6042 0.0046 0.0046 0.1958 0.1958 0.2431 0.2431 0.7094 0.7094 1.7555 1.7555 1.7877 1.7877 1.9081 1.9081 1.9377 1.9377 2.2233 2.2233 2.3659 2.3659 2.3886 2.3886 3.0014 3.0014 3.0038 3.0038 3.0160 3.0160 3.0989 3.0989 3.2185 3.2185 3.6283 3.6283 3.6647 3.6647 3.8457 3.8457 3.8807 3.8807 4.2596 4.2596 4.7232 4.7232 4.7339 4.7339 6.0822 6.0822 7.3164 7.3164 7.4894 7.4894 7.5978 7.5978 7.7429 7.7429 7.8456 7.8456 7.8796 7.8796 8.3159 8.3159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3171 ( 12985 PWs) bands (ev): -22.7239 -22.7239 -22.7228 -22.7228 -9.4112 -9.4112 -9.3855 -9.3855 -7.5412 -7.5412 -7.4351 -7.4351 -7.4229 -7.4229 -7.3867 -7.3867 -6.5664 -6.5664 -6.0859 -6.0859 -5.6826 -5.6826 -5.6327 -5.6327 -5.4589 -5.4589 -5.3948 -5.3948 -5.2069 -5.2069 -5.1656 -5.1656 -0.4227 -0.4227 -0.1156 -0.1156 -0.1023 -0.1023 0.3824 0.3824 1.3039 1.3039 1.5016 1.5016 1.7728 1.7728 1.7882 1.7882 1.9320 1.9320 2.1939 2.1939 2.3439 2.3439 2.6766 2.6766 2.8658 2.8658 3.1579 3.1579 3.2269 3.2269 3.3232 3.3232 3.5413 3.5413 3.5804 3.5804 3.7575 3.7575 3.7634 3.7634 3.8456 3.8456 4.1534 4.1534 4.2199 4.2199 4.5683 4.5683 6.7229 6.7229 7.0701 7.0701 7.4806 7.4806 7.7299 7.7299 7.8573 7.8573 7.9664 7.9664 7.9841 7.9841 8.2795 8.2797 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6343 ( 12992 PWs) bands (ev): -22.7238 -22.7238 -22.7228 -22.7228 -9.4106 -9.4106 -9.3863 -9.3863 -7.5338 -7.5338 -7.4472 -7.4472 -7.4213 -7.4213 -7.3864 -7.3864 -6.2257 -6.2257 -6.0641 -6.0641 -5.8872 -5.8872 -5.8823 -5.8823 -5.4057 -5.4057 -5.3943 -5.3943 -5.2710 -5.2710 -5.1805 -5.1805 -0.5736 -0.5736 -0.3900 -0.3900 0.5636 0.5636 0.5972 0.5972 1.4014 1.4014 1.4546 1.4546 1.5246 1.5246 1.5869 1.5869 1.8274 1.8274 2.0777 2.0777 2.6270 2.6270 2.9320 2.9320 3.0066 3.0066 3.1177 3.1177 3.3958 3.3958 3.4843 3.4843 3.4911 3.4911 3.5959 3.5959 3.8651 3.8651 3.9327 3.9327 3.9554 3.9554 3.9809 3.9809 4.0732 4.0732 4.3707 4.3707 6.2509 6.2509 6.7795 6.7795 7.9641 7.9641 8.1190 8.1190 8.1425 8.1425 8.1435 8.1435 8.1892 8.1892 8.2043 8.2044 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 12988 PWs) bands (ev): -22.7236 -22.7236 -22.7231 -22.7231 -9.4060 -9.4060 -9.3926 -9.3926 -7.5314 -7.5314 -7.4646 -7.4646 -7.4286 -7.4286 -7.4214 -7.4214 -6.5268 -6.5268 -6.2417 -6.2417 -5.5789 -5.5789 -5.5182 -5.5182 -5.4181 -5.4181 -5.2909 -5.2909 -5.2586 -5.2586 -5.1969 -5.1969 -0.4615 -0.4615 -0.1550 -0.1550 0.1546 0.1546 0.1672 0.1672 0.9881 0.9881 1.6232 1.6232 1.8832 1.8832 1.9755 1.9755 2.1540 2.1540 2.2980 2.2980 2.3022 2.3022 2.5296 2.5296 2.6170 2.6170 2.8619 2.8619 3.1537 3.1537 3.2477 3.2477 3.2636 3.2636 3.5093 3.5093 3.6449 3.6449 3.7586 3.7586 3.8566 3.8566 4.1683 4.1683 4.2928 4.2928 4.5081 4.5081 6.6492 6.6492 7.4096 7.4096 7.5101 7.5101 7.6486 7.6486 7.6988 7.6988 7.9417 7.9417 8.1317 8.1317 8.2601 8.2601 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.3171 ( 12979 PWs) bands (ev): -22.7236 -22.7236 -22.7231 -22.7231 -9.4056 -9.4056 -9.3928 -9.3928 -7.5214 -7.5214 -7.4578 -7.4578 -7.4311 -7.4311 -7.4229 -7.4229 -6.4005 -6.4005 -6.1558 -6.1558 -5.6737 -5.6737 -5.6431 -5.6431 -5.4067 -5.4067 -5.3802 -5.3802 -5.2654 -5.2654 -5.2406 -5.2406 -0.2714 -0.2714 -0.1103 -0.1103 -0.0603 -0.0603 0.1440 0.1440 1.1649 1.1649 1.3010 1.3010 1.8232 1.8232 2.0264 2.0264 2.1729 2.1729 2.5330 2.5330 2.6847 2.6847 2.8007 2.8007 2.8497 2.8497 2.9331 2.9331 3.0674 3.0674 3.1159 3.1159 3.4273 3.4273 3.5115 3.5115 3.6038 3.6038 3.6416 3.6416 3.9058 3.9058 4.0078 4.0078 4.1914 4.1914 4.3938 4.3938 6.8160 6.8160 7.0009 7.0009 7.5675 7.5675 7.8057 7.8057 7.8627 7.8627 8.0612 8.0612 8.1637 8.1637 8.3278 8.3279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.6343 ( 13002 PWs) bands (ev): -22.7236 -22.7236 -22.7231 -22.7231 -9.4052 -9.4052 -9.3930 -9.3930 -7.5113 -7.5113 -7.4492 -7.4492 -7.4366 -7.4366 -7.4235 -7.4235 -6.0811 -6.0811 -6.0271 -6.0271 -5.9594 -5.9594 -5.8839 -5.8839 -5.4151 -5.4151 -5.3542 -5.3542 -5.3278 -5.3278 -5.2442 -5.2442 -0.3578 -0.3578 -0.2446 -0.2446 0.1677 0.1677 0.1860 0.1860 1.4501 1.4501 1.4929 1.4929 1.6035 1.6035 1.6431 1.6431 2.3265 2.3265 2.3947 2.3947 2.8305 2.8305 2.9468 2.9468 3.0453 3.0453 3.1401 3.1401 3.2876 3.2876 3.3557 3.3557 3.4109 3.4109 3.4448 3.4448 3.6279 3.6279 3.6900 3.6900 3.8609 3.8609 3.9100 3.9100 4.0597 4.0597 4.1766 4.1766 6.6870 6.6870 7.0400 7.0400 7.4034 7.4034 7.5436 7.5436 8.0746 8.0746 8.1209 8.1209 8.1937 8.1937 8.2111 8.2112 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 13022 PWs) bands (ev): -22.7235 -22.7235 -22.7232 -22.7232 -9.4040 -9.4040 -9.3973 -9.3973 -7.5543 -7.5543 -7.5306 -7.5306 -7.4026 -7.4026 -7.3866 -7.3866 -6.3803 -6.3803 -6.2138 -6.2138 -5.6208 -5.6208 -5.6027 -5.6027 -5.4754 -5.4754 -5.4224 -5.4224 -5.1802 -5.1802 -5.1302 -5.1302 -0.3531 -0.3531 -0.1892 -0.1892 0.1586 0.1586 0.1629 0.1629 1.2116 1.2116 1.5712 1.5712 1.6138 1.6138 1.8565 1.8565 2.1627 2.1627 2.3481 2.3481 2.4507 2.4507 2.5557 2.5557 2.7172 2.7172 2.9352 2.9352 3.0889 3.0889 3.1404 3.1404 3.3350 3.3350 3.4353 3.4353 3.5108 3.5108 3.7942 3.7942 3.9211 3.9211 3.9728 3.9728 4.1846 4.1846 4.5937 4.5937 6.9296 6.9296 7.2470 7.2470 7.3453 7.3453 7.5316 7.5316 7.8551 7.8551 7.9215 7.9215 8.0545 8.0545 8.2284 8.2285 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3171 ( 12997 PWs) bands (ev): -22.7235 -22.7235 -22.7232 -22.7232 -9.4036 -9.4036 -9.3971 -9.3971 -7.5409 -7.5409 -7.5176 -7.5176 -7.4042 -7.4042 -7.3897 -7.3897 -6.2850 -6.2850 -6.1378 -6.1378 -5.6935 -5.6935 -5.5995 -5.5995 -5.5491 -5.5491 -5.4567 -5.4567 -5.2422 -5.2422 -5.2034 -5.2034 -0.2518 -0.2518 -0.2031 -0.2031 0.1345 0.1345 0.2621 0.2621 1.2330 1.2330 1.3120 1.3120 1.5345 1.5345 1.8798 1.8798 1.9959 1.9959 2.2656 2.2656 2.7288 2.7288 2.8743 2.8743 2.9885 2.9885 3.0781 3.0781 3.1824 3.1824 3.2969 3.2969 3.3889 3.3889 3.4680 3.4680 3.6093 3.6093 3.7253 3.7253 3.8823 3.8823 3.9809 3.9809 4.1869 4.1869 4.3815 4.3815 6.7170 6.7170 6.9960 6.9960 7.5093 7.5093 7.6615 7.6615 7.8575 7.8575 7.9382 7.9382 8.0570 8.0570 8.3246 8.3246 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.6343 ( 12988 PWs) bands (ev): -22.7235 -22.7235 -22.7232 -22.7232 -9.4031 -9.4031 -9.3970 -9.3970 -7.5268 -7.5268 -7.5052 -7.5052 -7.4061 -7.4061 -7.3927 -7.3927 -6.0501 -6.0501 -6.0243 -6.0243 -5.9117 -5.9117 -5.8298 -5.8298 -5.4076 -5.4076 -5.4014 -5.4014 -5.3639 -5.3639 -5.3139 -5.3139 -0.1930 -0.1930 -0.1019 -0.1019 0.0952 0.0952 0.1350 0.1350 1.3246 1.3246 1.4107 1.4107 1.4468 1.4468 1.5423 1.5423 2.4806 2.4806 2.4988 2.4988 2.6939 2.6939 2.7533 2.7533 3.0959 3.0959 3.2159 3.2159 3.2764 3.2764 3.3674 3.3674 3.5072 3.5072 3.5406 3.5406 3.6350 3.6350 3.7439 3.7439 3.9056 3.9056 3.9953 3.9953 4.0616 4.0616 4.1232 4.1232 7.0283 7.0283 7.2473 7.2473 7.4671 7.4671 7.4796 7.4796 7.7230 7.7230 7.8862 7.8862 7.9257 7.9257 8.0200 8.0200 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.4389 ev ! total energy = -375.04176524 Ry Harris-Foulkes estimate = -375.04176524 Ry estimated scf accuracy < 1.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -6.13362301 Ry hartree contribution = 34.67826028 Ry xc contribution = -183.95276920 Ry ewald contribution = -219.63363330 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaxAlTe2x2.save init_run : 2.32s CPU 3.05s WALL ( 1 calls) electrons : 70.12s CPU 73.53s WALL ( 1 calls) Called by init_run: wfcinit : 1.63s CPU 1.68s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 58.30s CPU 59.49s WALL ( 11 calls) sum_band : 8.91s CPU 10.08s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 2.90s CPU 4.05s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.35s WALL ( 207 calls) cegterg : 53.15s CPU 54.24s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.61s CPU 1.62s WALL ( 99 calls) addusdens : 1.29s CPU 2.38s WALL ( 11 calls) Called by *egterg: h_psi : 33.24s CPU 33.50s WALL ( 583 calls) s_psi : 4.65s CPU 4.57s WALL ( 583 calls) g_psi : 0.07s CPU 0.08s WALL ( 475 calls) cdiaghg : 10.18s CPU 10.25s WALL ( 565 calls) cegterg:over : 2.34s CPU 2.40s WALL ( 475 calls) cegterg:upda : 2.27s CPU 2.34s WALL ( 475 calls) cegterg:last : 0.66s CPU 0.63s WALL ( 99 calls) cdiaghg:chol : 0.54s CPU 0.62s WALL ( 565 calls) cdiaghg:inve : 0.46s CPU 0.47s WALL ( 565 calls) cdiaghg:para : 0.76s CPU 0.85s WALL ( 1130 calls) Called by h_psi: h_psi:vloc : 23.97s CPU 24.16s WALL ( 583 calls) h_psi:vnl : 9.18s CPU 9.22s WALL ( 583 calls) add_vuspsi : 4.94s CPU 5.01s WALL ( 583 calls) General routines calbec : 5.62s CPU 5.58s WALL ( 682 calls) fft : 0.26s CPU 0.24s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 26.53s CPU 26.74s WALL ( 129076 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 8.78s CPU 8.75s WALL ( 129499 calls) PWSCF : 1m16.77s CPU 1m22.95s WALL This run was terminated on: 19:15:16 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=