Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:54:58 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 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 84 20 5 6486 736 113 Max 85 21 6 6493 769 126 Sum 3049 733 211 233635 27129 4345 bravais-lattice index = 14 lattice parameter (alat) = 8.3186 a.u. unit-cell volume = 855.8086 (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)= 8.318574 celldm(2)= 1.000000 celldm(3)= 1.716720 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 1.716720 ) 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 0.582506 ) 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 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 1147 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) Cd 12.00 112.41100 Cd( 1.00) P 5.00 30.97380 P( 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 0.1941688), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1941688), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1941688), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1941688), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1941688), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1941688), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1941688), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.1941688), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.1941688), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.1941688), 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: 233635 G-vectors FFT dimensions: ( 72, 72, 120) Smooth grid: 27129 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 194, 52) NL pseudopotentials 0.25 Mb ( 97, 171) Each V/rho on FFT grid 0.32 Mb ( 20736) Each G-vector array 0.05 Mb ( 6493) G-vector shells 0.02 Mb ( 3069) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 194, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 171, 2, 52) Arrays for rho mixing 2.53 Mb ( 20736, 8) Initial potential from superposition of free atoms starting charge 43.97491, renormalised to 44.00000 Starting wfc are 62 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 50.0 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.13E-04, avg # of iterations = 4.8 total cpu time spent up to now is 10.1 secs total energy = -291.76287821 Ry Harris-Foulkes estimate = -291.86767431 Ry estimated scf accuracy < 0.18057747 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.10E-04, avg # of iterations = 3.7 total cpu time spent up to now is 12.8 secs total energy = -291.79235720 Ry Harris-Foulkes estimate = -291.85199864 Ry estimated scf accuracy < 0.10932982 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-04, avg # of iterations = 3.9 total cpu time spent up to now is 15.5 secs total energy = -291.81704719 Ry Harris-Foulkes estimate = -291.83042615 Ry estimated scf accuracy < 0.03097724 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.04E-05, avg # of iterations = 3.4 total cpu time spent up to now is 18.1 secs total energy = -291.82389708 Ry Harris-Foulkes estimate = -291.82417394 Ry estimated scf accuracy < 0.00115188 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 6.4 total cpu time spent up to now is 22.0 secs total energy = -291.82431595 Ry Harris-Foulkes estimate = -291.82442231 Ry estimated scf accuracy < 0.00025500 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-07, avg # of iterations = 2.2 total cpu time spent up to now is 24.4 secs total energy = -291.82435631 Ry Harris-Foulkes estimate = -291.82436559 Ry estimated scf accuracy < 0.00002374 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-08, avg # of iterations = 4.1 total cpu time spent up to now is 27.5 secs total energy = -291.82436376 Ry Harris-Foulkes estimate = -291.82436434 Ry estimated scf accuracy < 0.00000219 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-09, avg # of iterations = 3.1 total cpu time spent up to now is 30.1 secs total energy = -291.82436416 Ry Harris-Foulkes estimate = -291.82436426 Ry estimated scf accuracy < 0.00000025 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-10, avg # of iterations = 3.8 total cpu time spent up to now is 33.1 secs total energy = -291.82436427 Ry Harris-Foulkes estimate = -291.82436429 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 2.8 total cpu time spent up to now is 35.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3383 PWs) bands (ev): -18.8493 -18.8493 -5.5294 -5.5294 -3.7811 -3.7811 -3.3321 -3.3321 -2.0556 -2.0556 -1.3845 -1.3845 -0.3785 -0.3785 -0.3782 -0.3782 -0.2889 -0.2889 -0.0692 -0.0692 0.3141 0.3141 0.3742 0.3742 0.4890 0.4890 0.5645 0.5645 0.6539 0.6539 0.9710 0.9710 4.2635 4.2635 7.3875 7.3875 7.4112 7.4112 8.3991 8.3991 8.5145 8.5145 8.5540 8.5540 9.3273 9.3273 9.4913 9.4913 10.5605 10.5605 11.3338 11.3338 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 0.0000 0.1942 ( 3382 PWs) bands (ev): -18.8492 -18.8492 -5.5355 -5.5355 -3.8150 -3.8150 -3.3325 -3.3325 -1.8686 -1.8686 -1.4043 -1.4043 -0.3845 -0.3845 -0.3693 -0.3693 -0.2832 -0.2832 -0.1083 -0.1083 0.3213 0.3213 0.3789 0.3789 0.4065 0.4065 0.5724 0.5724 0.6458 0.6458 0.7624 0.7624 4.7828 4.7828 7.3151 7.3151 7.5974 7.5974 7.6244 7.6244 8.1311 8.1311 8.1766 8.1766 9.3483 9.3483 10.3045 10.3045 11.2388 11.2389 11.4055 11.4068 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 ( 3358 PWs) bands (ev): -18.8395 -18.8395 -5.5520 -5.5520 -3.7903 -3.7903 -3.4612 -3.4612 -1.8495 -1.8495 -1.4218 -1.4218 -0.3472 -0.3472 -0.3274 -0.3274 -0.2792 -0.2792 -0.0492 -0.0492 0.3393 0.3393 0.3606 0.3606 0.4602 0.4602 0.5900 0.5900 0.6311 0.6311 1.0278 1.0278 4.5693 4.5693 6.3013 6.3013 7.0531 7.0531 7.2452 7.2452 8.0256 8.0256 8.0939 8.0939 10.1138 10.1138 10.2249 10.2249 11.2180 11.2180 11.7728 11.7728 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 0.1942 ( 3373 PWs) bands (ev): -18.8395 -18.8395 -5.5555 -5.5555 -3.8128 -3.8128 -3.4566 -3.4566 -1.7242 -1.7242 -1.4476 -1.4476 -0.3482 -0.3482 -0.3219 -0.3219 -0.2778 -0.2778 -0.0726 -0.0726 0.3322 0.3322 0.3528 0.3528 0.4440 0.4440 0.6078 0.6078 0.6304 0.6304 0.8727 0.8727 4.8344 4.8344 6.3986 6.3986 6.9751 6.9751 7.4495 7.4495 7.6632 7.6632 7.7456 7.7456 10.0138 10.0138 10.7354 10.7354 11.2827 11.2827 11.6719 11.6720 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 ( 3398 PWs) bands (ev): -18.8198 -18.8198 -5.6135 -5.6135 -3.8620 -3.8620 -3.5534 -3.5534 -1.6313 -1.6313 -1.4324 -1.4324 -0.3007 -0.3007 -0.2804 -0.2804 -0.1519 -0.1519 0.0331 0.0331 0.3678 0.3678 0.4208 0.4208 0.4621 0.4621 0.5451 0.5451 0.6930 0.6930 1.1356 1.1356 4.6318 4.6318 4.9861 4.9861 6.2384 6.2384 6.9085 6.9085 7.2320 7.2320 7.4745 7.4745 9.8410 9.8410 11.0665 11.0665 12.0411 12.0412 12.4127 12.4128 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 0.1942 ( 3389 PWs) bands (ev): -18.8198 -18.8198 -5.6133 -5.6133 -3.8597 -3.8597 -3.5553 -3.5553 -1.6094 -1.6094 -1.4598 -1.4598 -0.3070 -0.3070 -0.2911 -0.2911 -0.1457 -0.1457 0.0315 0.0315 0.3568 0.3568 0.4226 0.4226 0.4543 0.4543 0.5777 0.5777 0.7189 0.7189 1.0978 1.0978 4.6863 4.6863 5.0245 5.0245 6.2361 6.2361 6.7182 6.7182 7.2340 7.2340 7.6865 7.6865 9.8812 9.8812 11.1497 11.1497 11.5433 11.5433 11.8874 11.8874 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 ( 3406 PWs) bands (ev): -18.8099 -18.8099 -5.6517 -5.6517 -3.9205 -3.9205 -3.5377 -3.5377 -1.6659 -1.6659 -1.3504 -1.3504 -0.2937 -0.2937 -0.2674 -0.2674 -0.0694 -0.0694 0.0968 0.0968 0.3678 0.3678 0.3967 0.3967 0.4792 0.4792 0.5979 0.5979 0.9760 0.9760 1.0767 1.0767 3.8270 3.8270 4.8127 4.8127 6.6120 6.6120 6.6708 6.6708 6.7649 6.7649 7.2358 7.2358 9.6253 9.6253 11.5188 11.5188 11.5905 11.5905 12.9429 12.9429 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 0.1942 ( 3386 PWs) bands (ev): -18.8099 -18.8099 -5.6503 -5.6503 -3.9122 -3.9122 -3.5384 -3.5384 -1.6809 -1.6809 -1.3894 -1.3894 -0.2842 -0.2842 -0.2656 -0.2656 -0.1011 -0.1011 0.1246 0.1246 0.3787 0.3787 0.3958 0.3958 0.4600 0.4600 0.6144 0.6144 0.9796 0.9796 1.1257 1.1257 4.0863 4.0863 4.4548 4.4548 6.2431 6.2431 6.3995 6.3995 7.4817 7.4817 7.7047 7.7047 9.7040 9.7040 10.9596 10.9596 11.0629 11.0629 11.9071 11.9071 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 ( 3384 PWs) bands (ev): -18.8247 -18.8247 -5.5942 -5.5942 -3.8186 -3.8186 -3.5763 -3.5763 -1.6245 -1.6245 -1.4683 -1.4683 -0.3229 -0.3229 -0.2727 -0.2727 -0.2066 -0.2066 0.0137 0.0137 0.3601 0.3601 0.4213 0.4213 0.4342 0.4342 0.5454 0.5454 0.6685 0.6685 1.1192 1.1192 4.8633 4.8633 5.3341 5.3341 6.1638 6.1638 6.6980 6.6980 7.1611 7.1611 7.9744 7.9744 10.4148 10.4148 10.8992 10.8992 11.5116 11.5116 12.1482 12.1483 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 0.1942 ( 3392 PWs) bands (ev): -18.8247 -18.8247 -5.5948 -5.5948 -3.8210 -3.8210 -3.5772 -3.5772 -1.5979 -1.5979 -1.4822 -1.4822 -0.3188 -0.3188 -0.2876 -0.2876 -0.1890 -0.1890 0.0055 0.0055 0.3532 0.3532 0.4179 0.4179 0.4475 0.4475 0.5647 0.5647 0.6763 0.6763 1.0713 1.0713 4.7602 4.7602 5.1767 5.1767 6.6280 6.6280 6.6972 6.6972 7.4748 7.4748 7.6586 7.6586 10.5102 10.5102 10.9027 10.9027 11.2970 11.2970 11.6014 11.6015 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 ( 3382 PWs) bands (ev): -18.8099 -18.8099 -5.6437 -5.6437 -3.8820 -3.8820 -3.6115 -3.6115 -1.5943 -1.5943 -1.3935 -1.3935 -0.3059 -0.3059 -0.2534 -0.2534 -0.1324 -0.1324 0.1350 0.1350 0.3787 0.3787 0.4080 0.4080 0.4725 0.4725 0.5743 0.5743 0.8975 0.8975 1.1835 1.1835 4.1938 4.1938 4.6443 4.6443 5.9509 5.9509 6.5522 6.5522 6.8945 6.8945 7.3993 7.3993 10.5978 10.5978 11.1837 11.1837 11.8557 11.8558 12.3914 12.3914 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 0.1942 ( 3393 PWs) bands (ev): -18.8099 -18.8099 -5.6426 -5.6426 -3.8747 -3.8747 -3.6115 -3.6115 -1.6054 -1.6054 -1.4222 -1.4222 -0.2980 -0.2980 -0.2598 -0.2598 -0.1285 -0.1285 0.1271 0.1271 0.3823 0.3823 0.4119 0.4119 0.4677 0.4677 0.5789 0.5789 0.9068 0.9068 1.1881 1.1881 4.4422 4.4422 4.4884 4.4884 6.0463 6.0463 6.3100 6.3100 7.1417 7.1417 7.3159 7.3159 10.3492 10.3492 11.3239 11.3239 11.5945 11.5945 12.0152 12.0152 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 ( 3372 PWs) bands (ev): -18.8050 -18.8050 -5.6541 -5.6541 -3.8702 -3.8702 -3.6781 -3.6781 -1.5433 -1.5433 -1.4009 -1.4009 -0.3094 -0.3094 -0.2327 -0.2327 -0.1633 -0.1633 0.1834 0.1834 0.3920 0.3920 0.4366 0.4366 0.4762 0.4762 0.5455 0.5455 1.0637 1.0637 1.2601 1.2601 4.2640 4.2640 4.2769 4.2769 5.1495 5.1495 6.8847 6.8847 6.9786 6.9786 7.1923 7.1923 11.4061 11.4061 11.4216 11.4216 11.9651 11.9651 11.9793 11.9793 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 0.1942 ( 3396 PWs) bands (ev): -18.8050 -18.8050 -5.6530 -5.6530 -3.8631 -3.8631 -3.6751 -3.6751 -1.5609 -1.5609 -1.4274 -1.4274 -0.2946 -0.2946 -0.2327 -0.2327 -0.1562 -0.1562 0.1796 0.1796 0.3943 0.3943 0.4341 0.4341 0.4805 0.4805 0.5362 0.5362 1.0371 1.0371 1.2430 1.2430 4.3648 4.3648 4.3927 4.3927 5.4811 5.4811 6.6881 6.6881 6.8514 6.8514 6.8689 6.8689 10.9837 10.9837 11.0155 11.0155 12.4951 12.4952 12.5618 12.5618 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 0.1925-0.1942 ( 3373 PWs) bands (ev): -18.8395 -18.8395 -5.5555 -5.5555 -3.8119 -3.8119 -3.4575 -3.4575 -1.7366 -1.7366 -1.4412 -1.4412 -0.3458 -0.3458 -0.3093 -0.3093 -0.2861 -0.2861 -0.0622 -0.0622 0.3429 0.3429 0.3574 0.3574 0.4435 0.4435 0.5982 0.5982 0.6253 0.6253 0.8701 0.8701 4.7680 4.7680 6.2833 6.2833 7.0928 7.0928 7.1897 7.1897 7.8267 7.8267 8.1706 8.1706 10.3755 10.3755 10.4857 10.4857 10.8567 10.8567 11.8220 11.8221 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 0.3849-0.1942 ( 3389 PWs) bands (ev): -18.8198 -18.8198 -5.6132 -5.6132 -3.8573 -3.8573 -3.5578 -3.5578 -1.6506 -1.6506 -1.4351 -1.4351 -0.2934 -0.2934 -0.2783 -0.2783 -0.1600 -0.1600 0.0498 0.0498 0.3718 0.3718 0.4207 0.4207 0.4683 0.4683 0.5547 0.5547 0.7047 0.7047 1.1551 1.1551 4.5161 4.5161 4.6548 4.6548 6.5880 6.5880 6.6696 6.6696 7.8559 7.8559 7.9370 7.9370 9.8959 9.8959 10.7668 10.7668 10.9291 10.9291 11.4149 11.4149 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 0.4811-0.1942 ( 3393 PWs) bands (ev): -18.8099 -18.8099 -5.6426 -5.6426 -3.8739 -3.8739 -3.6123 -3.6123 -1.6175 -1.6175 -1.4149 -1.4149 -0.2942 -0.2942 -0.2532 -0.2532 -0.1342 -0.1342 0.1300 0.1300 0.3894 0.3894 0.4059 0.4059 0.4693 0.4693 0.5743 0.5743 0.8775 0.8775 1.2515 1.2515 4.2191 4.2191 4.5346 4.5346 5.9847 5.9847 6.5557 6.5557 7.0521 7.0521 7.5762 7.5762 10.2038 10.2038 11.2898 11.2898 11.4817 11.4817 11.7763 11.7763 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 8.9893 ev ! total energy = -291.82436428 Ry Harris-Foulkes estimate = -291.82436428 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -81.16051441 Ry hartree contribution = 70.53235890 Ry xc contribution = -74.90957745 Ry ewald contribution = -206.28663131 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file BaxCdPx2.save init_run : 1.33s CPU 1.53s WALL ( 1 calls) electrons : 27.42s CPU 30.89s WALL ( 1 calls) Called by init_run: wfcinit : 0.51s CPU 0.54s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 18.85s CPU 19.24s WALL ( 11 calls) sum_band : 5.83s CPU 7.31s WALL ( 11 calls) v_of_rho : 0.15s CPU 0.15s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.14s WALL ( 11 calls) newd : 2.68s CPU 4.39s WALL ( 11 calls) mix_rho : 0.07s CPU 0.07s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 391 calls) cegterg : 17.97s CPU 18.25s WALL ( 187 calls) Called by sum_band: sum_band:bec : 1.02s CPU 1.01s WALL ( 187 calls) addusdens : 2.30s CPU 3.75s WALL ( 11 calls) Called by *egterg: h_psi : 10.43s CPU 10.69s WALL ( 949 calls) s_psi : 0.96s CPU 0.98s WALL ( 949 calls) g_psi : 0.02s CPU 0.02s WALL ( 745 calls) cdiaghg : 5.52s CPU 5.51s WALL ( 915 calls) cegterg:over : 0.48s CPU 0.51s WALL ( 745 calls) cegterg:upda : 0.47s CPU 0.45s WALL ( 745 calls) cegterg:last : 0.15s CPU 0.14s WALL ( 187 calls) cdiaghg:chol : 0.32s CPU 0.32s WALL ( 915 calls) cdiaghg:inve : 0.22s CPU 0.20s WALL ( 915 calls) cdiaghg:para : 0.32s CPU 0.33s WALL ( 1830 calls) Called by h_psi: h_psi:vloc : 8.27s CPU 8.62s WALL ( 949 calls) h_psi:vnl : 2.13s CPU 2.04s WALL ( 949 calls) add_vuspsi : 1.04s CPU 1.06s WALL ( 949 calls) General routines calbec : 1.41s CPU 1.31s WALL ( 1136 calls) fft : 0.62s CPU 0.61s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 8.22s CPU 8.61s WALL ( 128556 calls) interpolate : 0.10s CPU 0.10s WALL ( 88 calls) Parallel routines fft_scatter : 3.77s CPU 3.99s WALL ( 128979 calls) PWSCF : 32.11s CPU 36.82s WALL This run was terminated on: 13:55:35 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=