Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:33:29 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 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 41 41 11 2191 2149 313 Max 42 42 12 2204 2168 320 Sum 1489 1481 421 79039 77719 11421 bravais-lattice index = 14 lattice parameter (alat) = 7.6477 a.u. unit-cell volume = 804.0738 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 4 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 7.647721 celldm(2)= 1.000000 celldm(3)= 1.797628 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 1.797628 ) 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 0.556289 ) 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 As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 PseudoPot. # 4 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Ti 12.00 47.86700 Ti( 1.00) O 6.00 15.99940 O( 1.00) 16 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 [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 ) ( 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 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 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 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1854296), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1854296), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1854296), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1854296), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1854296), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1854296), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 79039 G-vectors FFT dimensions: ( 45, 45, 80) Smooth grid: 77719 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 540, 60) NL pseudopotentials 0.60 Mb ( 270, 145) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2193) G-vector shells 0.01 Mb ( 1057) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.98 Mb ( 540, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.27 Mb ( 145, 2, 60) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 49.75863, renormalised to 50.00000 Starting wfc are 34 randomized atomic wfcs + 26 random wfc total cpu time spent up to now is 3.0 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.7 total cpu time spent up to now is 8.8 secs total energy = -366.96294622 Ry Harris-Foulkes estimate = -367.55001174 Ry estimated scf accuracy < 0.76542302 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 6.3 total cpu time spent up to now is 13.1 secs total energy = -366.07019006 Ry Harris-Foulkes estimate = -368.28345012 Ry estimated scf accuracy < 8.67328394 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 5.1 total cpu time spent up to now is 16.6 secs total energy = -367.20081868 Ry Harris-Foulkes estimate = -367.64992127 Ry estimated scf accuracy < 2.38177722 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-03, avg # of iterations = 3.4 total cpu time spent up to now is 19.0 secs total energy = -367.42004387 Ry Harris-Foulkes estimate = -367.43194369 Ry estimated scf accuracy < 0.04798846 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-05, avg # of iterations = 6.6 total cpu time spent up to now is 22.5 secs total energy = -367.42652511 Ry Harris-Foulkes estimate = -367.43236733 Ry estimated scf accuracy < 0.02434361 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-05, avg # of iterations = 2.9 total cpu time spent up to now is 24.7 secs total energy = -367.42491959 Ry Harris-Foulkes estimate = -367.42799523 Ry estimated scf accuracy < 0.00880235 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-05, avg # of iterations = 5.3 total cpu time spent up to now is 27.4 secs total energy = -367.42710414 Ry Harris-Foulkes estimate = -367.42773333 Ry estimated scf accuracy < 0.00220573 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 4.5 total cpu time spent up to now is 30.1 secs total energy = -367.42720868 Ry Harris-Foulkes estimate = -367.42731452 Ry estimated scf accuracy < 0.00043998 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-07, avg # of iterations = 4.7 total cpu time spent up to now is 32.7 secs total energy = -367.42729482 Ry Harris-Foulkes estimate = -367.42730278 Ry estimated scf accuracy < 0.00001759 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.52E-08, avg # of iterations = 4.9 total cpu time spent up to now is 35.8 secs total energy = -367.42730658 Ry Harris-Foulkes estimate = -367.42731013 Ry estimated scf accuracy < 0.00001325 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-08, avg # of iterations = 2.4 total cpu time spent up to now is 37.9 secs total energy = -367.42730649 Ry Harris-Foulkes estimate = -367.42730734 Ry estimated scf accuracy < 0.00000315 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-09, avg # of iterations = 4.2 total cpu time spent up to now is 40.9 secs total energy = -367.42730754 Ry Harris-Foulkes estimate = -367.42730762 Ry estimated scf accuracy < 0.00000024 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 4.2 total cpu time spent up to now is 43.6 secs total energy = -367.42730759 Ry Harris-Foulkes estimate = -367.42730759 Ry estimated scf accuracy < 0.00000001 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-11, avg # of iterations = 4.8 total cpu time spent up to now is 46.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9715 PWs) bands (ev): -46.9081 -46.9081 -46.8023 -46.8023 -23.7133 -23.7133 -23.5715 -23.5715 -23.1369 -23.1369 -23.0489 -23.0489 -22.7734 -22.7734 -22.6017 -22.6017 -17.5181 -17.5181 -9.7001 -9.7001 -4.0971 -4.0971 -2.2881 -2.2881 -1.9013 -1.9013 -0.6894 -0.6894 0.7823 0.7823 5.3967 5.3967 5.3970 5.3970 5.6683 5.6683 5.7859 5.7859 7.8924 7.8924 7.9816 7.9816 9.0237 9.0237 9.7140 9.7140 9.8787 9.8787 10.1261 10.1261 10.4497 10.4497 11.0101 11.0101 11.7076 11.7076 11.7347 11.7347 12.1341 12.1341 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1854 ( 9723 PWs) bands (ev): -46.9081 -46.9081 -46.8023 -46.8023 -23.7133 -23.7133 -23.5716 -23.5716 -23.1369 -23.1369 -23.0489 -23.0489 -22.7734 -22.7734 -22.6017 -22.6017 -17.5179 -17.5179 -9.7018 -9.7018 -4.0976 -4.0976 -2.3126 -2.3126 -1.9017 -1.9017 -0.3684 -0.3684 0.3499 0.3499 5.3883 5.3883 5.3894 5.3894 5.6427 5.6427 6.4677 6.4677 7.9949 7.9949 8.0963 8.0963 8.7916 8.7916 9.0245 9.0245 9.7013 9.7013 9.8742 9.8742 10.7514 10.7514 10.8402 10.8402 11.5433 11.5433 11.6930 11.6930 11.7208 11.7208 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 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 9702 PWs) bands (ev): -46.8978 -46.8978 -46.8122 -46.8122 -23.6988 -23.6988 -23.5817 -23.5817 -23.1233 -23.1233 -23.0530 -23.0530 -22.7809 -22.7809 -22.6382 -22.6382 -17.5007 -17.5007 -9.5284 -9.5284 -4.1426 -4.1426 -2.3572 -2.3572 -2.0263 -2.0263 -0.3666 -0.3666 0.6779 0.6779 4.6864 4.6864 5.2605 5.2605 5.3927 5.3927 6.1081 6.1081 8.1214 8.1214 8.1635 8.1635 8.3058 8.3058 8.9674 8.9674 10.0690 10.0690 10.2882 10.2882 10.4276 10.4276 11.4456 11.4456 11.4791 11.4791 11.9374 11.9374 12.2641 12.2641 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1854 ( 9705 PWs) bands (ev): -46.8978 -46.8978 -46.8122 -46.8122 -23.6988 -23.6988 -23.5818 -23.5818 -23.1233 -23.1233 -23.0530 -23.0530 -22.7809 -22.7809 -22.6382 -22.6382 -17.5006 -17.5006 -9.5300 -9.5300 -4.1407 -4.1407 -2.3589 -2.3589 -2.0245 -2.0245 -0.1850 -0.1850 0.4214 0.4214 4.7132 4.7132 5.2550 5.2550 5.3152 5.3152 6.6444 6.6444 7.8961 7.8961 8.1790 8.1790 8.3804 8.3804 8.9745 8.9745 9.2814 9.2814 10.3247 10.3247 10.8732 10.8732 11.4176 11.4176 11.4643 11.4643 11.7617 11.7617 12.0350 12.0350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 9724 PWs) bands (ev): -46.8710 -46.8710 -46.8383 -46.8383 -23.6631 -23.6631 -23.6111 -23.6111 -23.0987 -23.0987 -23.0599 -23.0599 -22.7749 -22.7749 -22.7165 -22.7165 -17.4723 -17.4723 -9.2354 -9.2354 -4.2523 -4.2523 -2.5375 -2.5375 -1.9772 -1.9772 0.0805 0.0805 0.4847 0.4847 3.7871 3.7871 4.9412 4.9412 5.0663 5.0663 6.6070 6.6070 6.9113 6.9113 8.5405 8.5405 8.7686 8.7686 8.8298 8.8298 9.4872 9.4872 10.6617 10.6617 10.8837 10.8837 11.1476 11.1476 11.4203 11.4203 11.7643 11.7643 12.3795 12.3795 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 0.9007 0.9007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1854 ( 9688 PWs) bands (ev): -46.8710 -46.8710 -46.8383 -46.8383 -23.6631 -23.6631 -23.6111 -23.6111 -23.0987 -23.0987 -23.0599 -23.0599 -22.7749 -22.7749 -22.7165 -22.7165 -17.4722 -17.4722 -9.2369 -9.2369 -4.2479 -4.2479 -2.5221 -2.5221 -1.9738 -1.9738 -0.0682 -0.0682 0.6169 0.6169 3.8028 3.8028 4.7853 4.7853 5.0633 5.0633 7.0130 7.0130 7.1905 7.1905 8.1633 8.1633 8.4110 8.4110 8.9187 8.9187 9.0328 9.0328 10.9107 10.9107 11.0775 11.0775 11.4033 11.4033 11.4796 11.4796 11.8281 11.8281 12.4306 12.4306 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 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 = 0.2000 0.2000-0.0000 ( 9711 PWs) bands (ev): -46.8894 -46.8894 -46.8201 -46.8201 -23.7126 -23.7126 -23.5834 -23.5834 -23.1407 -23.1407 -23.0212 -23.0212 -22.8127 -22.8127 -22.6309 -22.6309 -17.4837 -17.4837 -9.3588 -9.3588 -4.1757 -4.1757 -2.3210 -2.3210 -2.1896 -2.1896 -0.1615 -0.1615 0.6257 0.6257 4.5092 4.5092 4.6106 4.6106 5.1799 5.1799 6.4141 6.4141 7.8849 7.8849 7.8956 7.8956 8.3746 8.3746 8.4676 8.4676 9.8520 9.8520 10.4888 10.4888 10.9213 10.9213 11.5656 11.5656 11.6266 11.6266 11.8241 11.8241 12.0536 12.0536 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1854 ( 9705 PWs) bands (ev): -46.8894 -46.8894 -46.8201 -46.8201 -23.7126 -23.7126 -23.5834 -23.5834 -23.1407 -23.1407 -23.0212 -23.0212 -22.8127 -22.8127 -22.6309 -22.6309 -17.4836 -17.4836 -9.3604 -9.3604 -4.1729 -4.1729 -2.3139 -2.3139 -2.1874 -2.1874 -0.0657 -0.0657 0.4761 0.4761 4.4998 4.4998 4.6336 4.6336 5.0804 5.0804 6.9002 6.9002 7.9150 7.9150 8.0232 8.0232 8.2455 8.2455 8.3431 8.3431 9.3304 9.3304 10.1196 10.1196 11.4562 11.4562 11.5779 11.5779 11.6221 11.6221 11.7322 11.7322 12.0072 12.0072 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 9734 PWs) bands (ev): -46.8676 -46.8676 -46.8411 -46.8411 -23.7330 -23.7330 -23.5883 -23.5883 -23.1582 -23.1582 -22.9862 -22.9862 -22.8419 -22.8419 -22.6348 -22.6348 -17.4560 -17.4560 -9.0690 -9.0690 -4.2585 -4.2585 -2.4888 -2.4888 -2.1155 -2.1155 0.1445 0.1445 0.5253 0.5253 3.6155 3.6155 4.3376 4.3376 4.8588 4.8588 6.8159 6.8159 6.9496 6.9496 7.9974 7.9974 8.2166 8.2166 8.3398 8.3398 9.8668 9.8668 10.3838 10.3838 11.0727 11.0727 11.4090 11.4090 11.8916 11.8916 12.1580 12.1580 12.2585 12.2585 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1854 ( 9717 PWs) bands (ev): -46.8676 -46.8676 -46.8411 -46.8411 -23.7330 -23.7330 -23.5883 -23.5883 -23.1582 -23.1582 -22.9862 -22.9862 -22.8419 -22.8419 -22.6348 -22.6348 -17.4559 -17.4559 -9.0704 -9.0704 -4.2548 -4.2548 -2.4776 -2.4776 -2.1092 -2.1092 0.0858 0.0858 0.5514 0.5514 3.6313 3.6313 4.3333 4.3333 4.7310 4.7310 7.0702 7.0702 7.3417 7.3417 8.0055 8.0055 8.0907 8.0907 8.2955 8.2955 8.8725 8.8725 10.6828 10.6828 11.0988 11.0988 11.3914 11.3914 12.0054 12.0054 12.1980 12.1980 12.2320 12.2320 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 0.6584 0.6584 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 9706 PWs) bands (ev): -46.8589 -46.8589 -46.8488 -46.8488 -23.8116 -23.8116 -23.5829 -23.5829 -23.1910 -23.1910 -22.9709 -22.9709 -22.8439 -22.8439 -22.5714 -22.5714 -17.4293 -17.4293 -8.7834 -8.7834 -4.2927 -4.2927 -2.4896 -2.4896 -2.1879 -2.1879 0.2335 0.2335 0.5925 0.5925 3.3165 3.3165 3.3602 3.3602 4.7247 4.7247 6.8173 6.8173 7.3525 7.3525 7.3957 7.3957 7.6218 7.6218 7.7880 7.7880 9.4003 9.4003 10.4134 10.4134 10.7085 10.7085 12.0320 12.0320 12.1475 12.1475 12.2060 12.2060 12.5827 12.5827 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 0.2260 0.2260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1854 ( 9751 PWs) bands (ev): -46.8589 -46.8589 -46.8488 -46.8488 -23.8116 -23.8116 -23.5829 -23.5829 -23.1910 -23.1910 -22.9709 -22.9709 -22.8439 -22.8439 -22.5714 -22.5714 -17.4293 -17.4293 -8.7848 -8.7848 -4.2896 -4.2896 -2.4861 -2.4861 -2.1757 -2.1757 0.3087 0.3087 0.4871 0.4871 3.3046 3.3046 3.3661 3.3661 4.6297 4.6297 6.9385 6.9385 7.0353 7.0353 7.3957 7.3957 8.0968 8.0968 8.2013 8.2013 8.7760 8.7760 10.5415 10.5415 10.6265 10.6265 12.0767 12.0767 12.0968 12.0968 12.2022 12.2022 12.7653 12.7653 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 0.9918 0.9918 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.6917 ev ! total energy = -367.42730759 Ry Harris-Foulkes estimate = -367.42730759 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -213.61223875 Ry hartree contribution = 126.01607172 Ry xc contribution = -79.73226921 Ry ewald contribution = -200.09849211 Ry smearing contrib. (-TS) = -0.00037924 Ry convergence has been achieved in 14 iterations Writing output data file BaTi2As2O.save init_run : 0.94s CPU 1.01s WALL ( 1 calls) electrons : 43.00s CPU 43.50s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.65s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 37.03s CPU 37.44s WALL ( 14 calls) sum_band : 4.88s CPU 4.93s WALL ( 14 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 15 calls) v_h : 0.01s CPU 0.01s WALL ( 15 calls) v_xc : 0.06s CPU 0.06s WALL ( 15 calls) newd : 0.95s CPU 0.97s WALL ( 15 calls) mix_rho : 0.07s CPU 0.08s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.15s WALL ( 348 calls) cegterg : 35.40s CPU 35.73s WALL ( 168 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.26s WALL ( 168 calls) addusdens : 0.57s CPU 0.57s WALL ( 14 calls) Called by *egterg: h_psi : 22.63s CPU 22.77s WALL ( 1019 calls) s_psi : 0.94s CPU 0.89s WALL ( 1019 calls) g_psi : 0.06s CPU 0.07s WALL ( 839 calls) cdiaghg : 7.54s CPU 7.65s WALL ( 1007 calls) cegterg:over : 1.52s CPU 1.51s WALL ( 839 calls) cegterg:upda : 1.57s CPU 1.65s WALL ( 839 calls) cegterg:last : 0.47s CPU 0.49s WALL ( 186 calls) cdiaghg:chol : 0.38s CPU 0.45s WALL ( 1007 calls) cdiaghg:inve : 0.32s CPU 0.28s WALL ( 1007 calls) cdiaghg:para : 0.46s CPU 0.47s WALL ( 2014 calls) Called by h_psi: h_psi:vloc : 19.94s CPU 20.11s WALL ( 1019 calls) h_psi:vnl : 2.54s CPU 2.53s WALL ( 1019 calls) add_vuspsi : 1.20s CPU 1.23s WALL ( 1019 calls) General routines calbec : 1.73s CPU 1.69s WALL ( 1187 calls) fft : 0.10s CPU 0.14s WALL ( 449 calls) ffts : 0.03s CPU 0.03s WALL ( 116 calls) fftw : 22.00s CPU 22.30s WALL ( 140504 calls) interpolate : 0.06s CPU 0.07s WALL ( 116 calls) Parallel routines fft_scatter : 7.34s CPU 7.58s WALL ( 141069 calls) PWSCF : 46.74s CPU 48.07s WALL This run was terminated on: 19:34:17 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=