Program PWSCF v.5.1.1 starts on 7Oct2015 at 21:11:58 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 43 43 12 1507 1507 222 Max 44 44 13 1512 1512 226 Sum 2065 2065 583 72437 72437 10749 bravais-lattice index = 14 lattice parameter (alat) = 8.5510 a.u. unit-cell volume = 514.9151 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 411.0000 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)= 8.551010 celldm(2)= 1.000000 celldm(3)= 0.950939 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.950939 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.051592 ) 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 As read from file: /home/autes/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 Li read from file: /home/autes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops. (no 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) ( 1 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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 -6 -5 -2 5 6 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 11 -12 -11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1752653), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3505306), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5257960), wk = 0.0034014 k( 5) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1649572 0.1752653), wk = 0.0408163 k( 7) = ( 0.0000000 0.1649572 0.3505306), wk = 0.0408163 k( 8) = ( 0.0000000 0.1649572 -0.5257960), wk = 0.0204082 k( 9) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.3299144 0.1752653), wk = 0.0408163 k( 11) = ( 0.0000000 0.3299144 0.3505306), wk = 0.0408163 k( 12) = ( 0.0000000 0.3299144 -0.5257960), wk = 0.0204082 k( 13) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4948717 0.1752653), wk = 0.0408163 k( 15) = ( 0.0000000 0.4948717 0.3505306), wk = 0.0408163 k( 16) = ( 0.0000000 0.4948717 -0.5257960), wk = 0.0204082 k( 17) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.2474358 0.1752653), wk = 0.0408163 k( 19) = ( 0.1428571 0.2474358 0.3505306), wk = 0.0408163 k( 20) = ( 0.1428571 0.2474358 -0.5257960), wk = 0.0204082 k( 21) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.4123930 0.1752653), wk = 0.0816327 k( 23) = ( 0.1428571 0.4123930 0.3505306), wk = 0.0816327 k( 24) = ( 0.1428571 0.4123930 -0.5257960), wk = 0.0408163 k( 25) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.5773503 0.1752653), wk = 0.0408163 k( 27) = ( 0.1428571 0.5773503 0.3505306), wk = 0.0408163 k( 28) = ( 0.1428571 0.5773503 -0.5257960), wk = 0.0204082 k( 29) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.4948717 0.1752653), wk = 0.0408163 k( 31) = ( 0.2857143 0.4948717 0.3505306), wk = 0.0408163 k( 32) = ( 0.2857143 0.4948717 -0.5257960), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0204082 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0408163 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0408163 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0408163 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0408163 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0408163 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0408163 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0408163 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0408163 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0816327 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0816327 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0204082 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0408163 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0408163 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0204082 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0408163 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0408163 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 Dense grid: 72437 G-vectors FFT dimensions: ( 60, 60, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 392, 26) NL pseudopotentials 0.19 Mb ( 196, 63) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1511) G-vector shells 0.01 Mb ( 756) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 392, 104) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.05 Mb ( 63, 2, 26) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 17.97812, renormalised to 18.00000 Starting wfc are 28 randomized atomic wfcs total cpu time spent up to now is 73.1 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.65E-04, avg # of iterations = 1.7 total cpu time spent up to now is 88.8 secs total energy = -98.30310721 Ry Harris-Foulkes estimate = -98.34368081 Ry estimated scf accuracy < 0.12071621 Ry iteration # 2 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.71E-04, avg # of iterations = 2.0 total cpu time spent up to now is 94.4 secs total energy = -98.31086823 Ry Harris-Foulkes estimate = -98.31413843 Ry estimated scf accuracy < 0.01765557 Ry iteration # 3 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.81E-05, avg # of iterations = 3.8 total cpu time spent up to now is 100.3 secs total energy = -98.31238492 Ry Harris-Foulkes estimate = -98.31225598 Ry estimated scf accuracy < 0.00357378 Ry iteration # 4 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 3.0 total cpu time spent up to now is 105.5 secs total energy = -98.31256867 Ry Harris-Foulkes estimate = -98.31252639 Ry estimated scf accuracy < 0.00009915 Ry iteration # 5 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.51E-07, avg # of iterations = 4.8 total cpu time spent up to now is 112.4 secs total energy = -98.31258139 Ry Harris-Foulkes estimate = -98.31258769 Ry estimated scf accuracy < 0.00001533 Ry iteration # 6 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.52E-08, avg # of iterations = 2.1 total cpu time spent up to now is 117.7 secs total energy = -98.31258264 Ry Harris-Foulkes estimate = -98.31258342 Ry estimated scf accuracy < 0.00000168 Ry iteration # 7 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.33E-09, avg # of iterations = 2.5 total cpu time spent up to now is 123.1 secs total energy = -98.31258308 Ry Harris-Foulkes estimate = -98.31258302 Ry estimated scf accuracy < 0.00000047 Ry iteration # 8 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.61E-09, avg # of iterations = 2.0 total cpu time spent up to now is 128.3 secs total energy = -98.31258314 Ry Harris-Foulkes estimate = -98.31258315 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 103.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.0 total cpu time spent up to now is 134.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9033 PWs) bands (ev): -38.8510 -38.8510 -20.3656 -20.3656 -6.9459 -6.9459 -4.9260 -4.9260 -4.9031 -4.9031 -2.5024 -2.5024 6.0541 6.0541 6.1820 6.1820 7.2808 7.2808 7.7318 7.7318 8.9113 8.9113 11.0923 11.0923 11.1870 11.1872 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1753 ( 9068 PWs) bands (ev): -38.8510 -38.8510 -20.3591 -20.3591 -6.9819 -6.9819 -5.0602 -5.0602 -4.9112 -4.9112 -2.2388 -2.2388 5.9221 5.9221 6.2018 6.2018 6.2927 6.3002 8.9378 8.9378 9.4279 9.4279 10.0382 10.0382 10.0490 10.1165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3505 ( 9074 PWs) bands (ev): -38.8509 -38.8509 -20.3459 -20.3459 -7.0647 -7.0647 -5.2922 -5.2922 -4.8813 -4.8813 -1.7536 -1.7536 4.7327 4.7327 6.3958 6.3958 6.5365 6.5481 9.3129 9.3459 9.3459 9.3846 10.1799 10.1799 10.5595 10.5595 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5258 ( 9062 PWs) bands (ev): -38.8509 -38.8509 -20.3392 -20.3392 -7.1111 -7.1111 -5.3802 -5.3802 -4.8662 -4.8662 -1.5142 -1.5142 4.2494 4.2494 6.5046 6.5046 6.6665 6.6665 9.4857 9.4857 9.5059 9.5059 9.6146 9.6146 9.6919 9.6919 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 9060 PWs) bands (ev): -38.8510 -38.8510 -20.3603 -20.3603 -6.9750 -6.9750 -5.0249 -5.0249 -4.9075 -4.9075 -2.3557 -2.3557 5.6036 5.6036 6.1676 6.1676 7.1148 7.1148 7.9655 7.9656 9.4696 9.4696 10.7559 10.7559 11.1165 11.1167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1753 ( 9071 PWs) bands (ev): -38.8510 -38.8510 -20.3538 -20.3538 -7.0067 -7.0028 -5.0954 -5.0810 -4.9645 -4.9615 -2.1582 -2.1454 5.5813 5.6130 6.1537 6.1672 6.2935 6.2999 8.6361 8.6499 9.8022 9.8450 10.1019 10.1228 10.5545 10.5716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3505 ( 9099 PWs) bands (ev): -38.8509 -38.8509 -20.3408 -20.3408 -7.0761 -7.0723 -5.2927 -5.2817 -4.9383 -4.9370 -1.7882 -1.7765 4.8994 4.9140 6.0934 6.0986 6.2764 6.2952 8.7257 8.7661 9.6225 9.6472 10.2572 10.3017 10.9789 11.0028 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5258 ( 9118 PWs) bands (ev): -38.8509 -38.8509 -20.3342 -20.3342 -7.1139 -7.1139 -5.3690 -5.3690 -4.9191 -4.9191 -1.6069 -1.6069 4.5213 4.5213 6.1647 6.1647 6.3094 6.3094 8.7010 8.7010 9.8171 9.8171 9.9600 9.9600 10.1541 10.1541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 9070 PWs) bands (ev): -38.8509 -38.8509 -20.3483 -20.3483 -7.0443 -7.0443 -5.2152 -5.2152 -4.9090 -4.9090 -2.0566 -2.0566 4.8711 4.8711 6.2367 6.2367 6.8070 6.8070 8.0939 8.0939 10.1195 10.1195 11.1901 11.1901 11.3508 11.3508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1753 ( 9086 PWs) bands (ev): -38.8509 -38.8509 -20.3420 -20.3420 -7.0665 -7.0540 -5.2305 -5.1947 -4.9903 -4.9889 -2.0021 -1.9618 4.9243 4.9859 6.1050 6.1116 6.3661 6.3788 8.2635 8.2932 10.2240 10.2279 10.5255 10.5468 10.8622 10.8970 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3505 ( 9100 PWs) bands (ev): -38.8509 -38.8509 -20.3293 -20.3293 -7.1073 -7.0947 -5.3051 -5.2608 -5.0417 -5.0291 -1.8858 -1.8487 5.0356 5.0956 5.7803 5.8088 5.9100 5.9432 8.1347 8.1824 10.1864 10.2105 10.4716 10.4909 11.7815 11.8729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.5258 ( 9098 PWs) bands (ev): -38.8508 -38.8508 -20.3229 -20.3229 -7.1261 -7.1261 -5.3400 -5.3400 -5.0193 -5.0193 -1.8246 -1.8246 5.1126 5.1126 5.6158 5.6158 5.7797 5.7797 8.0127 8.0127 10.2259 10.2259 10.8582 10.8582 11.5783 11.5783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 9088 PWs) bands (ev): -38.8509 -38.8509 -20.3387 -20.3387 -7.1033 -7.1033 -5.3407 -5.3407 -4.9081 -4.9081 -1.8352 -1.8352 4.4362 4.4362 6.2655 6.2655 6.6026 6.6026 7.8645 7.8645 11.0192 11.0192 11.1825 11.1826 11.2685 11.2685 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1753 ( 9107 PWs) bands (ev): -38.8509 -38.8509 -20.3325 -20.3325 -7.1182 -7.0993 -5.3405 -5.2954 -4.9854 -4.9796 -1.8973 -1.8350 4.5205 4.6024 6.0293 6.0401 6.3909 6.3987 8.0871 8.1397 10.0297 10.0522 11.2664 11.2909 11.6768 11.7387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3505 ( 9088 PWs) bands (ev): -38.8508 -38.8508 -20.3201 -20.3201 -7.1376 -7.1182 -5.3369 -5.2665 -5.0812 -5.0602 -1.9827 -1.9255 4.8391 4.9080 5.6288 5.6320 5.9867 6.0188 8.0761 8.1395 10.0418 10.0421 11.7010 11.7266 12.4712 12.5695 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5258 ( 9078 PWs) bands (ev): -38.8508 -38.8508 -20.3138 -20.3138 -7.1419 -7.1419 -5.3226 -5.3226 -5.0705 -5.0705 -2.0100 -2.0100 5.2861 5.2861 5.4343 5.4343 5.5295 5.5295 8.0084 8.0084 10.4491 10.4491 12.1597 12.1597 13.0731 13.0731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 9084 PWs) bands (ev): -38.8509 -38.8509 -20.3517 -20.3517 -7.0328 -7.0149 -5.1918 -5.1320 -4.9230 -4.9097 -2.1570 -2.1112 5.0817 5.0937 6.1049 6.1502 6.8910 6.8945 8.2214 8.2247 10.1668 10.2133 10.2529 10.3014 10.9685 11.0040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1753 ( 9069 PWs) bands (ev): -38.8509 -38.8509 -20.3453 -20.3453 -7.0516 -7.0358 -5.1887 -5.1494 -5.0054 -4.9881 -2.0476 -2.0010 5.1722 5.2064 5.8773 5.9899 6.3721 6.4948 8.5289 8.5780 9.5342 9.5859 10.8005 10.8147 11.0503 11.0929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3505 ( 9091 PWs) bands (ev): -38.8509 -38.8509 -20.3325 -20.3325 -7.0975 -7.0875 -5.2879 -5.2704 -5.0251 -5.0097 -1.8557 -1.8250 5.1251 5.1625 5.5760 5.6940 6.0534 6.1667 8.2835 8.3222 9.9535 9.9932 10.5318 10.5562 11.3911 11.3999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.5258 ( 9106 PWs) bands (ev): -38.8509 -38.8509 -20.3261 -20.3261 -7.1226 -7.1206 -5.3474 -5.3444 -5.0014 -4.9940 -1.7625 -1.7624 4.9551 4.9737 5.5676 5.6732 5.9821 6.1108 8.1068 8.1231 10.1536 10.1721 10.5549 10.5782 11.0936 11.1083 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 9084 PWs) bands (ev): -38.8509 -38.8509 -20.3408 -20.3408 -7.1061 -7.0665 -5.3665 -5.2445 -4.9437 -4.9144 -1.9195 -1.8265 4.6006 4.6410 5.9634 6.0212 6.6712 6.6749 8.3846 8.4105 10.1595 10.1619 10.2107 10.2536 11.5245 11.5992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1753 ( 9093 PWs) bands (ev): -38.8509 -38.8509 -20.3346 -20.3346 -7.1111 -7.0784 -5.3285 -5.2352 -5.0216 -4.9941 -1.9261 -1.8398 4.7480 4.8225 5.7221 5.7969 6.3873 6.4757 8.3896 8.4314 9.8352 9.8833 10.9752 11.0137 11.5185 11.5689 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3505 ( 9101 PWs) bands (ev): -38.8508 -38.8508 -20.3221 -20.3221 -7.1288 -7.1106 -5.2988 -5.2567 -5.1044 -5.0761 -1.9552 -1.9050 4.9999 5.0700 5.4500 5.5202 6.0002 6.0680 8.0804 8.1502 10.4336 10.4674 10.9648 10.9930 12.2814 12.3205 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5258 ( 9098 PWs) bands (ev): -38.8508 -38.8508 -20.3159 -20.3159 -7.1390 -7.1340 -5.3132 -5.3091 -5.0877 -5.0739 -1.9661 -1.9659 5.0206 5.1184 5.4471 5.5123 5.7909 5.9126 7.9051 7.9590 10.4743 10.5008 11.6248 11.6631 12.4294 12.4619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 9110 PWs) bands (ev): -38.8509 -38.8509 -20.3360 -20.3360 -7.1390 -7.0901 -5.4364 -5.2901 -4.9517 -4.9158 -1.8159 -1.7039 4.4144 4.4679 5.8933 5.9523 6.5860 6.5945 8.3328 8.3686 9.9185 9.9473 10.8841 10.8899 11.4491 11.4764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1753 ( 9089 PWs) bands (ev): -38.8508 -38.8508 -20.3299 -20.3298 -7.1385 -7.0981 -5.3886 -5.2738 -5.0199 -4.9960 -1.8764 -1.7747 4.5764 4.6661 5.7073 5.7440 6.3635 6.3912 8.2964 8.3431 10.1272 10.1610 11.2822 11.3160 11.5572 11.6024 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3505 ( 9095 PWs) bands (ev): -38.8508 -38.8508 -20.3175 -20.3175 -7.1444 -7.1222 -5.3185 -5.2571 -5.1171 -5.0943 -2.0045 -1.9476 4.8247 4.8990 5.4957 5.5502 5.9963 6.0581 8.1533 8.2434 10.3968 10.4299 11.8694 11.8974 12.2573 12.2757 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.5258 ( 9082 PWs) bands (ev): -38.8508 -38.8508 -20.3113 -20.3113 -7.1482 -7.1418 -5.2997 -5.2979 -5.1136 -5.1000 -2.0609 -2.0606 4.8258 4.9172 5.6023 5.6831 5.7177 5.8364 8.0620 8.1341 10.6032 10.6323 12.4509 12.4579 12.7787 12.8195 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 9082 PWs) bands (ev): -38.8509 -38.8509 -20.3348 -20.3348 -7.1516 -7.0802 -5.4782 -5.2527 -4.9971 -4.9292 -1.7969 -1.6371 4.4986 4.5814 5.5698 5.6367 6.6217 6.6333 9.1092 9.1774 9.4645 9.4943 10.0046 10.0280 11.1380 11.1716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1753 ( 9086 PWs) bands (ev): -38.8508 -38.8508 -20.3287 -20.3287 -7.1471 -7.0921 -5.4134 -5.2342 -5.0687 -5.0135 -1.8650 -1.7370 4.7794 4.8668 5.3616 5.3846 6.3286 6.3793 8.5420 8.5858 10.1959 10.2313 10.9659 11.0102 11.5293 11.5669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3505 ( 9080 PWs) bands (ev): -38.8508 -38.8508 -20.3164 -20.3164 -7.1461 -7.1218 -5.2795 -5.2323 -5.1601 -5.1448 -2.0090 -1.9573 4.8211 4.8840 5.4928 5.5787 5.9422 6.0203 8.2144 8.3203 11.0521 11.1063 11.4077 11.4350 12.2845 12.3440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.5258 ( 9084 PWs) bands (ev): -38.8508 -38.8508 -20.3102 -20.3102 -7.1497 -7.1404 -5.2668 -5.2599 -5.1636 -5.1397 -2.0822 -2.0815 4.6295 4.7177 5.6891 5.8213 5.8960 6.0143 8.1098 8.2258 10.7678 10.8106 11.7818 11.7908 13.0751 13.1268 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5074 ev ! total energy = -98.31258315 Ry Harris-Foulkes estimate = -98.31258315 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -10.22713526 Ry hartree contribution = 10.79052170 Ry xc contribution = -35.60066856 Ry ewald contribution = -63.27530103 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file BaLiAs.save init_run : 6.48s CPU 29.98s WALL ( 1 calls) electrons : 58.17s CPU 61.66s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 7.34s WALL ( 1 calls) potinit : 0.57s CPU 2.29s WALL ( 1 calls) Called by electrons: c_bands : 47.19s CPU 48.27s WALL ( 10 calls) sum_band : 9.01s CPU 9.76s WALL ( 10 calls) v_of_rho : 0.41s CPU 1.61s WALL ( 10 calls) v_h : 0.01s CPU 0.02s WALL ( 10 calls) v_xc : 0.39s CPU 0.98s WALL ( 10 calls) newd : 1.19s CPU 1.98s WALL ( 10 calls) mix_rho : 0.40s CPU 1.47s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.30s WALL ( 672 calls) cegterg : 44.66s CPU 45.22s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.13s CPU 0.26s WALL ( 320 calls) addusdens : 0.57s CPU 0.61s WALL ( 10 calls) Called by *egterg: h_psi : 37.00s CPU 38.58s WALL ( 1312 calls) s_psi : 1.20s CPU 1.33s WALL ( 1312 calls) g_psi : 0.10s CPU 0.23s WALL ( 960 calls) cdiaghg : 3.91s CPU 4.81s WALL ( 1248 calls) cegterg:over : 2.05s CPU 1.81s WALL ( 960 calls) cegterg:upda : 0.29s CPU 0.66s WALL ( 960 calls) cegterg:last : 0.13s CPU 0.27s WALL ( 320 calls) Called by h_psi: h_psi:vloc : 34.00s CPU 34.65s WALL ( 1312 calls) h_psi:vnl : 2.92s CPU 3.83s WALL ( 1312 calls) add_vuspsi : 0.68s CPU 1.04s WALL ( 1312 calls) General routines calbec : 3.01s CPU 3.31s WALL ( 1632 calls) fft : 0.70s CPU 2.30s WALL ( 192 calls) fftw : 38.68s CPU 38.85s WALL ( 101536 calls) Parallel routines fft_scatter : 22.28s CPU 21.80s WALL ( 101728 calls) PWSCF : 1m11.48s CPU 2m20.23s WALL This run was terminated on: 21:14:15 7Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=