Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:41: 4 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 89 21 6 6947 789 123 Max 90 22 8 6956 822 130 Sum 3217 757 223 250173 29025 4585 bravais-lattice index = 14 lattice parameter (alat) = 8.5340 a.u. unit-cell volume = 916.9185 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 639.0000 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)= 8.534003 celldm(2)= 1.000000 celldm(3)= 1.703499 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 1.703499 ) 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 0.587027 ) 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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) As 5.00 74.92160 As( 1.00) Cd 12.00 112.41100 Cd( 1.00) 12 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 [1,0,0] 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 [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 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 [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 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 inversion 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 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_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1956757), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1956757), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1956757), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1956757), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1956757), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1956757), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1956757), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1956757), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1956757), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1956757), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 250173 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 29025 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 220, 52) NL pseudopotentials 0.22 Mb ( 110, 131) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6952) G-vector shells 0.03 Mb ( 3281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.70 Mb ( 220, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.21 Mb ( 131, 2, 52) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 43.97478, renormalised to 44.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 49.7 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.78E-04, avg # of iterations = 5.1 total cpu time spent up to now is 9.2 secs total energy = -304.62706302 Ry Harris-Foulkes estimate = -304.69010948 Ry estimated scf accuracy < 0.12056245 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 3.3 total cpu time spent up to now is 11.8 secs total energy = -304.63977419 Ry Harris-Foulkes estimate = -304.67783952 Ry estimated scf accuracy < 0.06749422 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-04, avg # of iterations = 3.9 total cpu time spent up to now is 14.2 secs total energy = -304.65498516 Ry Harris-Foulkes estimate = -304.66812967 Ry estimated scf accuracy < 0.03242966 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-05, avg # of iterations = 3.1 total cpu time spent up to now is 16.4 secs total energy = -304.66152944 Ry Harris-Foulkes estimate = -304.66154878 Ry estimated scf accuracy < 0.00057467 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-06, avg # of iterations = 6.1 total cpu time spent up to now is 20.0 secs total energy = -304.66177164 Ry Harris-Foulkes estimate = -304.66183664 Ry estimated scf accuracy < 0.00017670 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-07, avg # of iterations = 2.1 total cpu time spent up to now is 22.1 secs total energy = -304.66178687 Ry Harris-Foulkes estimate = -304.66179421 Ry estimated scf accuracy < 0.00002086 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-08, avg # of iterations = 4.2 total cpu time spent up to now is 24.7 secs total energy = -304.66179588 Ry Harris-Foulkes estimate = -304.66179626 Ry estimated scf accuracy < 0.00000184 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.19E-09, avg # of iterations = 2.4 total cpu time spent up to now is 26.8 secs total energy = -304.66179609 Ry Harris-Foulkes estimate = -304.66179614 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.97E-10, avg # of iterations = 3.9 total cpu time spent up to now is 29.5 secs total energy = -304.66179616 Ry Harris-Foulkes estimate = -304.66179617 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-11, avg # of iterations = 2.9 total cpu time spent up to now is 31.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3671 PWs) bands (ev): -19.3928 -19.3928 -6.0792 -6.0792 -4.3292 -4.3292 -3.9087 -3.9087 -2.7937 -2.7937 -2.0525 -2.0525 -0.7720 -0.7720 -0.7666 -0.7666 -0.6937 -0.6937 -0.5044 -0.5044 -0.0909 -0.0909 -0.0354 -0.0354 0.0006 0.0006 0.1324 0.1324 0.2044 0.2044 0.3719 0.3719 3.8405 3.8405 6.9846 6.9846 7.1249 7.1249 7.9939 7.9939 8.2588 8.2588 8.3624 8.3624 8.5456 8.5456 8.8012 8.8012 10.1812 10.1812 10.9018 10.9018 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 0.9988 0.9988 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1957 ( 3658 PWs) bands (ev): -19.3928 -19.3928 -6.0839 -6.0839 -4.3610 -4.3610 -3.9090 -3.9090 -2.6079 -2.6079 -2.1291 -2.1291 -0.7721 -0.7721 -0.7646 -0.7646 -0.6898 -0.6898 -0.5483 -0.5483 -0.0866 -0.0866 -0.0704 -0.0704 -0.0317 -0.0317 0.1379 0.1379 0.1985 0.1985 0.2654 0.2654 4.2893 4.2893 6.8753 6.8753 7.2051 7.2051 7.3472 7.3472 7.7658 7.7658 7.9481 7.9481 8.6270 8.6270 9.6838 9.6838 10.8832 10.8833 10.9558 10.9559 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3651 PWs) bands (ev): -19.3855 -19.3855 -6.0975 -6.0975 -4.3302 -4.3302 -4.0249 -4.0249 -2.5956 -2.5956 -2.1030 -2.1030 -0.7458 -0.7458 -0.7266 -0.7266 -0.6865 -0.6865 -0.4903 -0.4903 -0.0730 -0.0730 -0.0520 -0.0520 0.0158 0.0158 0.1484 0.1484 0.1856 0.1856 0.4125 0.4125 4.1076 4.1076 5.8899 5.8899 6.6282 6.6282 6.9100 6.9100 7.6754 7.6754 7.8513 7.8513 9.5299 9.5299 9.7142 9.7142 10.7041 10.7041 11.3236 11.3237 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1957 ( 3638 PWs) bands (ev): -19.3855 -19.3855 -6.1003 -6.1003 -4.3515 -4.3515 -4.0200 -4.0200 -2.4568 -2.4568 -2.1756 -2.1756 -0.7465 -0.7465 -0.7243 -0.7243 -0.6857 -0.6857 -0.5161 -0.5161 -0.0867 -0.0867 -0.0567 -0.0567 0.0057 0.0057 0.1598 0.1598 0.1841 0.1841 0.3257 0.3257 4.3301 4.3301 5.9729 5.9729 6.5629 6.5629 7.1422 7.1422 7.3310 7.3310 7.4305 7.4305 9.4733 9.4733 10.1949 10.1949 10.8516 10.8516 11.2589 11.2589 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3614 PWs) bands (ev): -19.3710 -19.3710 -6.1458 -6.1458 -4.3838 -4.3838 -4.1005 -4.1005 -2.3604 -2.3604 -2.1478 -2.1478 -0.7078 -0.7078 -0.6909 -0.6909 -0.5866 -0.5866 -0.4277 -0.4277 -0.0436 -0.0436 0.0003 0.0003 0.0305 0.0305 0.1034 0.1034 0.2358 0.2358 0.5039 0.5039 4.2077 4.2077 4.5412 4.5412 5.8746 5.8746 6.5964 6.5964 6.8887 6.8887 7.1845 7.1845 9.4138 9.4138 10.4926 10.4926 11.4858 11.4858 11.9470 11.9470 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1957 ( 3619 PWs) bands (ev): -19.3710 -19.3710 -6.1457 -6.1457 -4.3819 -4.3819 -4.1021 -4.1021 -2.3351 -2.3351 -2.1755 -2.1755 -0.7124 -0.7124 -0.6977 -0.6977 -0.5817 -0.5817 -0.4296 -0.4296 -0.0531 -0.0531 0.0029 0.0029 0.0252 0.0252 0.1216 0.1216 0.2491 0.2491 0.4809 0.4809 4.2005 4.2005 4.6140 4.6140 5.9343 5.9343 6.4194 6.4194 6.8845 6.8845 7.3810 7.3810 9.4581 9.4581 10.5617 10.5617 11.0493 11.0493 11.3453 11.3453 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3614 PWs) bands (ev): -19.3637 -19.3637 -6.1754 -6.1754 -4.4341 -4.4341 -4.0791 -4.0791 -2.3852 -2.3852 -2.0694 -2.0694 -0.7016 -0.7016 -0.6792 -0.6792 -0.5189 -0.5189 -0.3754 -0.3754 -0.0444 -0.0444 -0.0157 -0.0157 0.0557 0.0557 0.1416 0.1416 0.4075 0.4075 0.4836 0.4836 3.5229 3.5229 4.3514 4.3514 6.2538 6.2538 6.3339 6.3339 6.4389 6.4389 6.9354 6.9354 9.2005 9.2005 11.0081 11.0081 11.0399 11.0399 12.3447 12.3447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1957 ( 3606 PWs) bands (ev): -19.3637 -19.3637 -6.1742 -6.1742 -4.4260 -4.4260 -4.0798 -4.0798 -2.4215 -2.4215 -2.0700 -2.0700 -0.6922 -0.6922 -0.6804 -0.6804 -0.5414 -0.5414 -0.3483 -0.3483 -0.0315 -0.0315 -0.0203 -0.0203 0.0401 0.0401 0.1545 0.1545 0.4207 0.4207 0.4935 0.4935 3.7274 3.7274 4.0430 4.0430 5.9453 5.9453 6.1028 6.1028 7.1106 7.1106 7.4273 7.4273 9.3304 9.3304 10.3891 10.3891 10.4874 10.4874 11.3310 11.3310 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3631 PWs) bands (ev): -19.3746 -19.3746 -6.1310 -6.1310 -4.3469 -4.3469 -4.1235 -4.1235 -2.3665 -2.3665 -2.1714 -2.1714 -0.7257 -0.7257 -0.6844 -0.6844 -0.6284 -0.6284 -0.4433 -0.4433 -0.0491 -0.0491 -0.0016 -0.0016 0.0074 0.0074 0.1079 0.1079 0.2172 0.2172 0.4867 0.4867 4.3434 4.3434 4.9492 4.9492 5.7912 5.7912 6.3803 6.3803 6.8510 6.8510 7.6661 7.6661 9.8888 9.8888 10.5240 10.5240 11.0157 11.0157 11.5671 11.5671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1957 ( 3622 PWs) bands (ev): -19.3746 -19.3746 -6.1314 -6.1314 -4.3491 -4.3491 -4.1241 -4.1241 -2.3313 -2.3313 -2.1956 -2.1956 -0.7228 -0.7228 -0.6946 -0.6946 -0.6166 -0.6166 -0.4514 -0.4514 -0.0556 -0.0556 -0.0010 -0.0010 0.0144 0.0144 0.1198 0.1198 0.2197 0.2197 0.4559 0.4559 4.2532 4.2532 4.7908 4.7908 6.3069 6.3069 6.3686 6.3686 7.1223 7.1223 7.3446 7.3446 10.0200 10.0200 10.4356 10.4356 10.8630 10.8630 11.1324 11.1324 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3617 PWs) bands (ev): -19.3637 -19.3637 -6.1696 -6.1696 -4.3979 -4.3979 -4.1468 -4.1468 -2.3098 -2.3098 -2.1198 -2.1198 -0.7125 -0.7125 -0.6659 -0.6659 -0.5650 -0.5650 -0.3448 -0.3448 -0.0310 -0.0310 -0.0062 -0.0062 0.0481 0.0481 0.1212 0.1212 0.3602 0.3602 0.5483 0.5483 3.8460 3.8460 4.2192 4.2192 5.6433 5.6433 6.1799 6.1799 6.5556 6.5556 7.0739 7.0739 10.2263 10.2263 10.6629 10.6629 11.3390 11.3390 11.9680 11.9680 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1957 ( 3622 PWs) bands (ev): -19.3637 -19.3637 -6.1687 -6.1687 -4.3910 -4.3910 -4.1468 -4.1468 -2.3306 -2.3306 -2.1275 -2.1275 -0.7067 -0.7067 -0.6705 -0.6705 -0.5629 -0.5629 -0.3476 -0.3476 -0.0280 -0.0280 -0.0044 -0.0044 0.0453 0.0453 0.1249 0.1249 0.3626 0.3626 0.5486 0.5486 4.0046 4.0046 4.1140 4.1140 5.7617 5.7617 5.9937 5.9937 6.8012 6.8012 6.9936 6.9936 9.9430 9.9430 10.7759 10.7759 11.0929 11.0929 11.4770 11.4770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3594 PWs) bands (ev): -19.3600 -19.3600 -6.1781 -6.1781 -4.3823 -4.3823 -4.2063 -4.2063 -2.2534 -2.2534 -2.1307 -2.1307 -0.7152 -0.7152 -0.6473 -0.6473 -0.5860 -0.5860 -0.2943 -0.2943 -0.0215 -0.0215 0.0227 0.0227 0.0530 0.0530 0.0932 0.0932 0.4516 0.4516 0.6147 0.6147 3.8852 3.8852 3.9409 3.9409 4.8801 4.8801 6.5255 6.5255 6.5934 6.5934 6.8629 6.8629 10.8713 10.8713 10.9157 10.9157 11.5640 11.5640 11.6056 11.6056 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1957 ( 3624 PWs) bands (ev): -19.3600 -19.3600 -6.1772 -6.1772 -4.3757 -4.3757 -4.2036 -4.2036 -2.2667 -2.2667 -2.1516 -2.1516 -0.7054 -0.7054 -0.6472 -0.6472 -0.5820 -0.5820 -0.2989 -0.2989 -0.0185 -0.0185 0.0201 0.0201 0.0557 0.0557 0.0899 0.0899 0.4314 0.4314 0.6054 0.6054 3.9765 3.9765 3.9977 3.9977 5.2021 5.2021 6.3492 6.3492 6.5414 6.5414 6.5496 6.5496 10.4656 10.4656 10.4900 10.4900 11.9786 11.9787 12.1769 12.1770 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1957 ( 3638 PWs) bands (ev): -19.3855 -19.3855 -6.1002 -6.1002 -4.3503 -4.3503 -4.0209 -4.0209 -2.4758 -2.4758 -2.1591 -2.1591 -0.7451 -0.7451 -0.7145 -0.7145 -0.6918 -0.6918 -0.5085 -0.5085 -0.0744 -0.0744 -0.0573 -0.0573 0.0036 0.0036 0.1533 0.1533 0.1810 0.1810 0.3228 0.3228 4.2701 4.2701 5.8596 5.8596 6.7020 6.7020 6.8633 6.8633 7.4775 7.4775 7.8865 7.8865 9.7615 9.7615 9.9833 9.9833 10.4203 10.4203 11.4239 11.4241 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1957 ( 3619 PWs) bands (ev): -19.3710 -19.3710 -6.1455 -6.1455 -4.3786 -4.3786 -4.1047 -4.1047 -2.3997 -2.3997 -2.1196 -2.1196 -0.7011 -0.7011 -0.6902 -0.6902 -0.5921 -0.5921 -0.4139 -0.4139 -0.0396 -0.0396 0.0026 0.0026 0.0361 0.0361 0.1042 0.1042 0.2419 0.2419 0.5098 0.5098 4.0852 4.0852 4.2583 4.2583 6.3057 6.3057 6.3166 6.3166 7.4743 7.4743 7.6866 7.6866 9.4960 9.4960 10.1511 10.1511 10.3567 10.3567 10.9058 10.9058 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1957 ( 3622 PWs) bands (ev): -19.3637 -19.3637 -6.1686 -6.1686 -4.3899 -4.3899 -4.1477 -4.1477 -2.3506 -2.3506 -2.1104 -2.1104 -0.7038 -0.7038 -0.6664 -0.6664 -0.5669 -0.5669 -0.3451 -0.3451 -0.0214 -0.0214 -0.0092 -0.0092 0.0461 0.0461 0.1220 0.1220 0.3466 0.3466 0.5850 0.5850 3.8829 3.8829 4.0818 4.0818 5.6977 5.6977 6.2435 6.2435 6.7108 6.7108 7.2522 7.2522 9.7655 9.7655 10.7467 10.7467 10.9982 10.9982 11.2547 11.2547 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4540 ev ! total energy = -304.66179616 Ry Harris-Foulkes estimate = -304.66179616 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -85.95348889 Ry hartree contribution = 72.30342680 Ry xc contribution = -89.21931828 Ry ewald contribution = -201.79241545 Ry smearing contrib. (-TS) = -0.00000034 Ry convergence has been achieved in 10 iterations Writing output data file BaxCdAsx2.save init_run : 1.20s CPU 1.42s WALL ( 1 calls) electrons : 24.90s CPU 27.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.53s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 18.17s CPU 18.56s WALL ( 11 calls) sum_band : 4.67s CPU 5.81s WALL ( 11 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.14s CPU 0.14s WALL ( 11 calls) newd : 1.88s CPU 3.24s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 391 calls) cegterg : 17.46s CPU 17.78s WALL ( 187 calls) Called by sum_band: sum_band:bec : 0.64s CPU 0.65s WALL ( 187 calls) addusdens : 1.60s CPU 2.70s WALL ( 11 calls) Called by *egterg: h_psi : 10.27s CPU 10.49s WALL ( 933 calls) s_psi : 0.67s CPU 0.67s WALL ( 933 calls) g_psi : 0.02s CPU 0.02s WALL ( 729 calls) cdiaghg : 5.28s CPU 5.42s WALL ( 899 calls) cegterg:over : 0.55s CPU 0.52s WALL ( 729 calls) cegterg:upda : 0.47s CPU 0.48s WALL ( 729 calls) cegterg:last : 0.17s CPU 0.14s WALL ( 188 calls) cdiaghg:chol : 0.34s CPU 0.32s WALL ( 899 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 899 calls) cdiaghg:para : 0.29s CPU 0.32s WALL ( 1798 calls) Called by h_psi: h_psi:vloc : 8.84s CPU 8.97s WALL ( 933 calls) h_psi:vnl : 1.39s CPU 1.50s WALL ( 933 calls) add_vuspsi : 0.62s CPU 0.73s WALL ( 933 calls) General routines calbec : 1.08s CPU 1.01s WALL ( 1120 calls) fft : 0.33s CPU 0.32s WALL ( 335 calls) ffts : 0.02s CPU 0.01s WALL ( 88 calls) fftw : 8.72s CPU 8.95s WALL ( 129436 calls) interpolate : 0.09s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 3.83s CPU 3.91s WALL ( 129859 calls) PWSCF : 29.09s CPU 32.93s WALL This run was terminated on: 19:41:36 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=