Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 9 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 66 60 16 4148 3540 504 Max 67 61 17 4155 3556 513 Sum 2395 2161 583 149427 127685 18281 bravais-lattice index = 14 lattice parameter (alat) = 8.7050 a.u. unit-cell volume = 904.0591 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 457.0000 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)= 8.705023 celldm(2)= 1.000000 celldm(3)= 1.582546 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 1.582546 ) 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 0.631893 ) PseudoPot. # 1 for Li read from file: /users/gautes/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 PseudoPot. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 1.00) Y 11.00 88.90590 Y( 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= 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 0.2106310), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2106310), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2106310), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2106310), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2106310), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2106310), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2106310), wk = 0.0800000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 149427 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 127685 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 884, 60) NL pseudopotentials 0.97 Mb ( 442, 144) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4151) G-vector shells 0.02 Mb ( 1979) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.24 Mb ( 884, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.26 Mb ( 144, 2, 60) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 49.98039, renormalised to 50.00000 Starting wfc are 92 randomized atomic wfcs total cpu time spent up to now is 4.5 secs per-process dynamical memory: 49.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 5.4 total cpu time spent up to now is 12.0 secs total energy = -437.88807157 Ry Harris-Foulkes estimate = -438.01171305 Ry estimated scf accuracy < 0.16923518 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 4.6 total cpu time spent up to now is 17.3 secs total energy = -437.78542057 Ry Harris-Foulkes estimate = -438.15555263 Ry estimated scf accuracy < 1.18764988 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-04, avg # of iterations = 3.5 total cpu time spent up to now is 21.6 secs total energy = -437.97673440 Ry Harris-Foulkes estimate = -437.98148858 Ry estimated scf accuracy < 0.01673703 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-05, avg # of iterations = 3.8 total cpu time spent up to now is 25.5 secs total energy = -437.97876931 Ry Harris-Foulkes estimate = -437.97919930 Ry estimated scf accuracy < 0.00120993 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-06, avg # of iterations = 4.8 total cpu time spent up to now is 29.9 secs total energy = -437.97903302 Ry Harris-Foulkes estimate = -437.97903588 Ry estimated scf accuracy < 0.00002438 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-08, avg # of iterations = 2.7 total cpu time spent up to now is 33.8 secs total energy = -437.97904023 Ry Harris-Foulkes estimate = -437.97904133 Ry estimated scf accuracy < 0.00000278 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.55E-09, avg # of iterations = 2.6 total cpu time spent up to now is 37.6 secs total energy = -437.97904058 Ry Harris-Foulkes estimate = -437.97904066 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.25E-10, avg # of iterations = 3.2 total cpu time spent up to now is 41.9 secs total energy = -437.97904064 Ry Harris-Foulkes estimate = -437.97904064 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-11, avg # of iterations = 2.3 total cpu time spent up to now is 45.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16011 PWs) bands (ev): -38.3585 -38.3585 -37.8115 -37.8115 -37.8098 -37.8098 -34.9025 -34.9025 -15.8648 -15.8648 -15.0607 -15.0607 -15.0395 -15.0395 -15.0284 -15.0284 -15.0259 -15.0259 -14.4118 -14.4118 -14.3839 -14.3839 -12.0788 -12.0788 -12.0666 -12.0666 -12.0610 -12.0610 -12.0476 -12.0476 -12.0401 -12.0401 -12.0396 -12.0396 -2.4861 -2.4861 -1.6422 -1.6422 4.1916 4.1916 6.5756 6.5756 7.2069 7.2069 7.4289 7.4289 9.2648 9.2648 9.6070 9.6070 9.6574 9.6574 9.8203 9.8203 9.8416 9.8416 10.3465 10.3465 11.0039 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2106 ( 15902 PWs) bands (ev): -38.3584 -38.3584 -37.8115 -37.8115 -37.8098 -37.8098 -34.9025 -34.9025 -15.8648 -15.8648 -15.0612 -15.0612 -15.0389 -15.0389 -15.0313 -15.0313 -15.0229 -15.0229 -14.4119 -14.4119 -14.3839 -14.3839 -12.0772 -12.0772 -12.0678 -12.0678 -12.0572 -12.0572 -12.0463 -12.0463 -12.0435 -12.0435 -12.0419 -12.0419 -2.3096 -2.3096 -1.8937 -1.8937 4.9043 4.9043 6.3981 6.3981 6.8638 6.8638 7.5814 7.5814 7.9648 7.9648 8.8217 8.8217 9.5287 9.5287 9.6711 9.6711 9.7007 9.7007 10.9536 10.9536 11.4049 11.4049 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 0.0337 0.0337 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 15942 PWs) bands (ev): -38.3584 -38.3584 -37.8114 -37.8114 -37.8099 -37.8099 -34.9021 -34.9021 -15.8684 -15.8684 -15.0556 -15.0556 -15.0451 -15.0451 -15.0297 -15.0297 -15.0209 -15.0209 -14.4122 -14.4122 -14.3933 -14.3933 -12.0736 -12.0736 -12.0674 -12.0674 -12.0562 -12.0562 -12.0459 -12.0459 -12.0431 -12.0431 -12.0400 -12.0400 -2.2930 -2.2930 -1.6179 -1.6179 4.4957 4.4957 5.9732 5.9732 6.2674 6.2674 7.0526 7.0526 7.6929 7.6929 8.5690 8.5690 9.3302 9.3302 10.1665 10.1665 10.2646 10.2646 11.1395 11.1395 11.2701 11.2701 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 0.2309 0.2106 ( 15933 PWs) bands (ev): -38.3584 -38.3584 -37.8114 -37.8114 -37.8099 -37.8099 -34.9021 -34.9021 -15.8684 -15.8684 -15.0558 -15.0558 -15.0451 -15.0451 -15.0290 -15.0290 -15.0214 -15.0214 -14.4122 -14.4122 -14.3933 -14.3933 -12.0721 -12.0721 -12.0689 -12.0689 -12.0527 -12.0527 -12.0490 -12.0490 -12.0430 -12.0430 -12.0405 -12.0405 -2.1363 -2.1363 -1.8235 -1.8235 4.9494 4.9494 5.7876 5.7876 6.4435 6.4435 7.1045 7.1045 7.5049 7.5049 7.6849 7.6849 9.2170 9.2170 10.2989 10.2989 10.4638 10.4638 11.2096 11.2096 11.6888 11.6888 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 0.4619-0.0000 ( 15948 PWs) bands (ev): -38.3582 -38.3582 -37.8111 -37.8111 -37.8103 -37.8103 -34.9013 -34.9013 -15.8742 -15.8742 -15.0532 -15.0532 -15.0408 -15.0408 -15.0317 -15.0317 -15.0206 -15.0206 -14.4228 -14.4228 -14.3984 -14.3984 -12.0700 -12.0700 -12.0625 -12.0625 -12.0537 -12.0537 -12.0474 -12.0474 -12.0408 -12.0408 -12.0392 -12.0392 -1.8880 -1.8880 -1.6263 -1.6263 4.5378 4.5378 5.0914 5.0914 5.9368 5.9368 6.6438 6.6438 6.8093 6.8093 7.3993 7.3993 9.0013 9.0013 10.7096 10.7096 10.7715 10.7715 11.2817 11.2817 11.4036 11.4036 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 0.4619 0.2106 ( 15950 PWs) bands (ev): -38.3582 -38.3582 -37.8111 -37.8111 -37.8103 -37.8103 -34.9013 -34.9013 -15.8741 -15.8741 -15.0531 -15.0531 -15.0410 -15.0410 -15.0310 -15.0310 -15.0213 -15.0213 -14.4227 -14.4227 -14.3983 -14.3983 -12.0701 -12.0701 -12.0624 -12.0624 -12.0547 -12.0547 -12.0472 -12.0472 -12.0404 -12.0404 -12.0388 -12.0388 -1.8137 -1.8137 -1.7064 -1.7064 4.5975 4.5975 4.8015 4.8015 6.1845 6.1845 6.6183 6.6183 6.9676 6.9676 7.6186 7.6186 8.9203 8.9203 10.3364 10.3364 10.8760 10.8760 11.2170 11.2170 11.3252 11.3252 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 0.3464-0.0000 ( 15982 PWs) bands (ev): -38.3582 -38.3582 -37.8112 -37.8112 -37.8102 -37.8102 -34.9015 -34.9015 -15.8730 -15.8730 -15.0513 -15.0513 -15.0456 -15.0456 -15.0299 -15.0299 -15.0205 -15.0205 -14.4167 -14.4167 -14.4015 -14.4015 -12.0684 -12.0684 -12.0662 -12.0662 -12.0522 -12.0522 -12.0484 -12.0484 -12.0415 -12.0415 -12.0394 -12.0394 -1.9931 -1.9931 -1.6011 -1.6011 4.8270 4.8270 5.1059 5.1059 5.8538 5.8538 6.5084 6.5084 6.7490 6.7490 7.6802 7.6802 9.7780 9.7780 10.3180 10.3180 10.7633 10.7633 10.9544 10.9544 11.7431 11.7431 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 0.3464 0.2106 ( 15959 PWs) bands (ev): -38.3582 -38.3582 -37.8112 -37.8112 -37.8102 -37.8102 -34.9015 -34.9015 -15.8730 -15.8730 -15.0517 -15.0517 -15.0445 -15.0445 -15.0300 -15.0300 -15.0211 -15.0211 -14.4167 -14.4167 -14.4014 -14.4014 -12.0690 -12.0690 -12.0657 -12.0657 -12.0532 -12.0532 -12.0483 -12.0483 -12.0410 -12.0410 -12.0389 -12.0389 -1.9118 -1.9118 -1.6949 -1.6949 4.7772 4.7772 5.0073 5.0073 6.1334 6.1334 6.5282 6.5282 6.8355 6.8355 7.6730 7.6730 9.6674 9.6674 10.0551 10.0551 10.8572 10.8572 11.0976 11.0976 11.5787 11.5787 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 0.5774-0.0000 ( 15976 PWs) bands (ev): -38.3582 -38.3582 -37.8109 -37.8109 -37.8105 -37.8105 -34.9011 -34.9011 -15.8759 -15.8759 -15.0528 -15.0528 -15.0379 -15.0379 -15.0316 -15.0316 -15.0226 -15.0226 -14.4217 -14.4217 -14.4042 -14.4042 -12.0675 -12.0675 -12.0636 -12.0636 -12.0517 -12.0517 -12.0487 -12.0487 -12.0392 -12.0392 -12.0390 -12.0390 -1.7219 -1.7219 -1.6514 -1.6514 4.4187 4.4187 5.0395 5.0395 6.0427 6.0427 6.2010 6.2010 6.5078 6.5078 6.9266 6.9266 9.9371 9.9371 10.5617 10.5617 10.8715 10.8715 11.1841 11.1841 11.2444 11.2444 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 0.5774 0.2106 ( 15974 PWs) bands (ev): -38.3582 -38.3582 -37.8109 -37.8109 -37.8105 -37.8105 -34.9011 -34.9011 -15.8759 -15.8759 -15.0534 -15.0534 -15.0375 -15.0375 -15.0317 -15.0317 -15.0224 -15.0224 -14.4216 -14.4216 -14.4042 -14.4042 -12.0674 -12.0674 -12.0627 -12.0627 -12.0536 -12.0536 -12.0478 -12.0478 -12.0399 -12.0399 -12.0385 -12.0385 -1.7418 -1.7418 -1.6296 -1.6296 4.4900 4.4900 4.8368 4.8368 5.7401 5.7401 6.1165 6.1165 6.9362 6.9362 7.4497 7.4497 9.5852 9.5852 10.4352 10.4352 10.7026 10.7026 11.2181 11.2181 11.3964 11.3964 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 0.2309-0.2106 ( 15933 PWs) bands (ev): -38.3584 -38.3584 -37.8114 -37.8114 -37.8099 -37.8099 -34.9021 -34.9021 -15.8684 -15.8684 -15.0554 -15.0554 -15.0448 -15.0448 -15.0297 -15.0297 -15.0214 -15.0214 -14.4122 -14.4122 -14.3933 -14.3933 -12.0732 -12.0732 -12.0683 -12.0683 -12.0545 -12.0545 -12.0477 -12.0477 -12.0429 -12.0429 -12.0396 -12.0396 -2.1564 -2.1564 -1.7981 -1.7981 4.9072 4.9072 5.6650 5.6650 6.4210 6.4210 7.0519 7.0519 7.5011 7.5011 8.3087 8.3087 9.3433 9.3433 10.3732 10.3732 10.7920 10.7920 10.8711 10.8711 10.9125 10.9125 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 0.4619-0.2106 ( 15950 PWs) bands (ev): -38.3582 -38.3582 -37.8111 -37.8111 -37.8103 -37.8103 -34.9013 -34.9013 -15.8741 -15.8741 -15.0523 -15.0523 -15.0401 -15.0401 -15.0324 -15.0324 -15.0217 -15.0217 -14.4228 -14.4228 -14.3983 -14.3983 -12.0712 -12.0712 -12.0626 -12.0626 -12.0561 -12.0561 -12.0455 -12.0455 -12.0406 -12.0406 -12.0377 -12.0377 -1.8919 -1.8919 -1.6165 -1.6165 4.3922 4.3922 4.8758 4.8758 6.0402 6.0402 6.6628 6.6628 7.1569 7.1569 8.2311 8.2311 8.7672 8.7672 10.2890 10.2890 10.7214 10.7214 11.0854 11.0854 11.1745 11.1745 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 0.6554 0.6554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.7760 ev ! total energy = -437.97904064 Ry Harris-Foulkes estimate = -437.97904064 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -167.08280362 Ry hartree contribution = 100.54385977 Ry xc contribution = -93.49437874 Ry ewald contribution = -277.94560711 Ry smearing contrib. (-TS) = -0.00011095 Ry convergence has been achieved in 9 iterations Writing output data file Li3YBi2.save init_run : 1.99s CPU 2.12s WALL ( 1 calls) electrons : 39.68s CPU 41.36s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.56s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 32.68s CPU 32.99s WALL ( 10 calls) sum_band : 5.75s CPU 6.44s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.14s CPU 1.88s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.17s WALL ( 252 calls) cegterg : 30.74s CPU 31.00s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 120 calls) addusdens : 0.85s CPU 1.51s WALL ( 10 calls) Called by *egterg: h_psi : 22.72s CPU 22.97s WALL ( 561 calls) s_psi : 1.11s CPU 1.09s WALL ( 561 calls) g_psi : 0.09s CPU 0.07s WALL ( 429 calls) cdiaghg : 3.72s CPU 3.74s WALL ( 537 calls) cegterg:over : 1.33s CPU 1.31s WALL ( 429 calls) cegterg:upda : 1.35s CPU 1.33s WALL ( 429 calls) cegterg:last : 0.40s CPU 0.42s WALL ( 120 calls) cdiaghg:chol : 0.21s CPU 0.23s WALL ( 537 calls) cdiaghg:inve : 0.13s CPU 0.14s WALL ( 537 calls) cdiaghg:para : 0.20s CPU 0.23s WALL ( 1074 calls) Called by h_psi: h_psi:vloc : 20.38s CPU 20.64s WALL ( 561 calls) h_psi:vnl : 2.20s CPU 2.19s WALL ( 561 calls) add_vuspsi : 1.10s CPU 1.06s WALL ( 561 calls) General routines calbec : 1.48s CPU 1.50s WALL ( 681 calls) fft : 0.16s CPU 0.19s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 22.71s CPU 22.96s WALL ( 95384 calls) interpolate : 0.07s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 6.60s CPU 6.66s WALL ( 95768 calls) PWSCF : 45.40s CPU 48.47s WALL This run was terminated on: 14:23:57 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=