Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:25:45 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 32 processors R & G space division: proc/nbgrp/npool/nimage = 32 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 Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 61 20 6 2972 556 92 Max 63 21 7 2975 577 97 Sum 1969 649 199 95149 18113 3029 bravais-lattice index = 14 lattice parameter (alat) = 7.9935 a.u. unit-cell volume = 595.0043 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 448.0000 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)= 7.993541 celldm(2)= 1.000000 celldm(3)= 1.345154 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 1.345154 ) 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 0.743409 ) PseudoPot. # 1 for Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Pd read from file: /home/autes/Pseudo/Pd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: c739162b63f03a64c3c1b37175d261f3 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 1235 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 Bi 5.00 208.98040 Bi( 1.00) Pd 10.00 106.42000 Pd( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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 3s_v -3s_v i -i 2S6 -2S6 3C2' -3C2' 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: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 i 7 3s_v 8 11 -12 2S6 9 10 3s_v 12 -11 -8 -E -1 -2C3 -3 -4 -i -7 -2S6 -9 -10 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1858524), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3717047), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1858524), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3717047), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1858524), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3717047), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1858524), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3717047), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1858524), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3717047), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1858524), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3717047), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1858524), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3717047), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1858524), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1858524), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1858524), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 95149 G-vectors FFT dimensions: ( 54, 54, 75) Smooth grid: 18113 G-vectors FFT dimensions: ( 32, 32, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 148, 38) NL pseudopotentials 0.11 Mb ( 74, 100) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2973) G-vector shells 0.01 Mb ( 1288) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.34 Mb ( 148, 152) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 0.12 Mb ( 100, 2, 38) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 29.99714, renormalised to 30.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 39.4 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 4.2 total cpu time spent up to now is 11.7 secs total energy = -157.87082921 Ry Harris-Foulkes estimate = -157.88531466 Ry estimated scf accuracy < 0.05832957 Ry iteration # 2 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.94E-04, avg # of iterations = 1.0 total cpu time spent up to now is 13.2 secs total energy = -157.86490690 Ry Harris-Foulkes estimate = -157.87257137 Ry estimated scf accuracy < 0.02200960 Ry iteration # 3 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.34E-05, avg # of iterations = 1.8 total cpu time spent up to now is 14.7 secs total energy = -157.86622932 Ry Harris-Foulkes estimate = -157.86672428 Ry estimated scf accuracy < 0.00211842 Ry iteration # 4 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.06E-06, avg # of iterations = 3.1 total cpu time spent up to now is 16.4 secs total energy = -157.86647140 Ry Harris-Foulkes estimate = -157.86652941 Ry estimated scf accuracy < 0.00026243 Ry iteration # 5 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.75E-07, avg # of iterations = 2.8 total cpu time spent up to now is 18.2 secs total energy = -157.86650104 Ry Harris-Foulkes estimate = -157.86650564 Ry estimated scf accuracy < 0.00002793 Ry iteration # 6 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.31E-08, avg # of iterations = 2.0 total cpu time spent up to now is 19.8 secs total energy = -157.86650580 Ry Harris-Foulkes estimate = -157.86650448 Ry estimated scf accuracy < 0.00000175 Ry iteration # 7 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.84E-09, avg # of iterations = 2.2 total cpu time spent up to now is 21.5 secs total energy = -157.86650689 Ry Harris-Foulkes estimate = -157.86650627 Ry estimated scf accuracy < 0.00000116 Ry iteration # 8 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 1.0 total cpu time spent up to now is 22.9 secs total energy = -157.86650745 Ry Harris-Foulkes estimate = -157.86650702 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 2.5 total cpu time spent up to now is 24.8 secs total energy = -157.86650770 Ry Harris-Foulkes estimate = -157.86650746 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 37.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.51E-11, avg # of iterations = 2.0 total cpu time spent up to now is 26.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2247 PWs) bands (ev): -2.7843 -2.7843 -0.1047 -0.1047 4.1163 4.1163 5.1330 5.1330 5.3484 5.3484 5.6056 5.6056 6.4085 6.4085 6.4852 6.4852 6.8834 6.8834 7.1671 7.1671 7.7831 7.7831 7.9689 7.9689 9.4337 9.4337 9.9270 9.9270 11.6176 11.6176 12.5259 12.5259 12.9590 12.9590 13.3905 13.3905 13.6653 13.6653 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 0.0198 0.0198 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 0.1859 ( 2295 PWs) bands (ev): -2.5235 -2.5235 -0.7439 -0.7439 4.8354 4.8354 5.4965 5.4965 5.5398 5.5398 5.8761 5.8761 6.4661 6.4661 6.6359 6.6359 6.6663 6.6663 6.7454 6.7454 7.4693 7.4693 7.6114 7.6114 9.3185 9.3185 9.8005 9.8005 11.6524 11.6524 12.1418 12.1418 12.3081 12.3081 13.4960 13.4960 13.7325 13.7325 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 0.9955 0.9955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3717 ( 2288 PWs) bands (ev): -1.7815 -1.7815 -1.7815 -1.7815 5.7435 5.7435 5.7437 5.7437 6.0351 6.0351 6.0352 6.0352 6.2324 6.2324 6.2326 6.2326 7.0315 7.0315 7.0317 7.0317 7.0418 7.0418 7.0420 7.0420 9.0207 9.0207 9.0208 9.0208 11.7289 11.7289 11.7290 11.7290 13.0218 13.0218 13.0219 13.0219 15.2607 15.2608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2259 PWs) bands (ev): -2.5209 -2.5209 -0.2177 -0.2177 4.4400 4.4400 5.3016 5.3016 5.5406 5.5406 5.5766 5.5766 6.1985 6.1985 6.4152 6.4152 6.6945 6.6945 7.1415 7.1415 7.7586 7.7586 7.9411 7.9411 8.6693 8.6693 9.6685 9.6685 10.1016 10.1016 11.3977 11.3977 12.5777 12.5777 13.7272 13.7272 14.4034 14.4034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1859 ( 2266 PWs) bands (ev): -2.2778 -2.2778 -0.7093 -0.7093 4.6921 4.6921 5.4834 5.4834 5.8268 5.8268 6.0319 6.0319 6.1271 6.1271 6.4246 6.4246 6.6202 6.6202 6.9146 6.9146 7.4428 7.4428 7.5702 7.5702 9.0868 9.0868 9.4604 9.4604 10.4110 10.4110 11.1295 11.1295 12.1844 12.1844 13.1658 13.1658 14.8318 14.8318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3717 ( 2268 PWs) bands (ev): -1.6004 -1.6004 -1.6004 -1.6004 5.3117 5.3117 5.3118 5.3118 5.9706 5.9706 5.9707 5.9707 6.4231 6.4231 6.4232 6.4232 6.9735 6.9735 6.9736 6.9736 7.0929 7.0929 7.0929 7.0929 9.2051 9.2051 9.2051 9.2051 10.9042 10.9042 10.9042 10.9042 12.1307 12.1307 12.1307 12.1307 15.1286 15.1286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2272 PWs) bands (ev): -1.8264 -1.8264 -0.5056 -0.5056 4.6824 4.6824 5.2482 5.2482 5.5467 5.5467 5.8046 5.8046 6.1835 6.1835 6.5323 6.5323 6.6394 6.6394 7.2416 7.2416 7.5519 7.5519 7.8142 7.8142 7.9391 7.9391 8.5954 8.5954 9.3093 9.3093 9.7572 9.7572 11.9695 11.9695 13.7445 13.7445 14.3345 14.3345 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1859 ( 2258 PWs) bands (ev): -1.6474 -1.6474 -0.7081 -0.7081 4.6255 4.6255 5.0396 5.0396 5.5552 5.5552 5.9161 5.9161 6.3291 6.3291 6.5952 6.5952 6.9425 6.9425 7.0858 7.0858 7.3654 7.3654 7.4751 7.4751 8.0489 8.0489 8.8208 8.8208 9.5014 9.5014 9.8612 9.8612 12.0390 12.0390 13.1126 13.1126 13.8382 13.8382 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 0.7176 0.7176 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3717 ( 2250 PWs) bands (ev): -1.1915 -1.1915 -1.1915 -1.1915 4.6989 4.6989 4.6989 4.6989 5.9758 5.9758 5.9759 5.9759 6.5003 6.5003 6.5004 6.5004 6.9555 6.9555 6.9556 6.9556 7.1801 7.1801 7.1802 7.1802 8.3240 8.3240 8.3241 8.3241 10.5907 10.5907 10.5907 10.5907 11.5173 11.5173 11.5174 11.5174 14.6672 14.6672 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2278 PWs) bands (ev): -1.1385 -1.1385 -0.9112 -0.9112 4.0135 4.0135 5.3220 5.3220 5.7155 5.7155 5.8457 5.8457 6.4493 6.4493 6.8950 6.8950 7.2238 7.2238 7.2774 7.2774 7.7578 7.7578 7.7902 7.7902 7.8918 7.8918 7.9494 7.9494 8.3096 8.3096 8.6973 8.6973 11.5414 11.5414 13.8145 13.8145 14.5119 14.5124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1859 ( 2262 PWs) bands (ev): -1.0743 -1.0743 -0.9071 -0.9071 4.0989 4.0989 5.1806 5.1806 5.5395 5.5395 5.9097 5.9097 6.4048 6.4048 6.8807 6.8807 7.0503 7.0503 7.2533 7.2533 7.3475 7.3475 7.3840 7.3840 7.7536 7.7536 7.8085 7.8085 9.0721 9.0721 9.8843 9.8843 11.9350 11.9350 12.9099 12.9099 13.4043 13.4043 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 0.3171 0.3171 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3717 ( 2248 PWs) bands (ev): -0.9559 -0.9559 -0.9559 -0.9559 4.4451 4.4451 4.4452 4.4452 5.9737 5.9737 5.9739 5.9739 6.4628 6.4628 6.4630 6.4630 7.0330 7.0330 7.0332 7.0332 7.2806 7.2806 7.2808 7.2808 7.5993 7.5993 7.5995 7.5995 10.4433 10.4433 10.4434 10.4434 11.6138 11.6138 11.6138 11.6138 14.7307 14.7307 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2254 PWs) bands (ev): -2.0404 -2.0404 -0.4036 -0.4036 4.9355 4.9355 5.1643 5.1643 5.5017 5.5017 5.8018 5.8018 6.1764 6.1764 6.3633 6.3633 6.4352 6.4352 7.2543 7.2543 7.5620 7.5620 7.8255 7.8255 7.9386 7.9386 8.7711 8.7711 9.5553 9.5553 11.2267 11.2267 11.7133 11.7133 12.6555 12.6555 15.0586 15.0586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1859 ( 2261 PWs) bands (ev): -1.8379 -1.8379 -0.6869 -0.6869 4.7617 4.7617 5.1870 5.1870 5.6333 5.6333 5.9593 5.9593 6.0114 6.0114 6.6009 6.6009 6.8365 6.8365 7.0702 7.0702 7.3905 7.3905 7.5009 7.5009 8.2879 8.2879 8.8575 8.8575 9.8861 9.8861 10.4075 10.4075 11.0816 11.0816 13.4426 13.4426 15.3538 15.3538 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 0.2891 0.2891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3717 ( 2252 PWs) bands (ev): -1.3050 -1.3050 -1.3007 -1.3007 4.8733 4.8733 4.9087 4.9087 5.9111 5.9111 5.9146 5.9146 6.5044 6.5044 6.5175 6.5175 6.9489 6.9489 6.9497 6.9497 7.1578 7.1578 7.1751 7.1751 8.9030 8.9030 8.9502 8.9502 9.5796 9.5796 9.8357 9.8357 11.8837 11.8837 12.4488 12.4488 15.4542 15.4542 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 0.9431 0.9431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2261 PWs) bands (ev): -1.3124 -1.3124 -0.7071 -0.7071 4.2887 4.2887 5.1242 5.1242 5.5149 5.5149 5.9213 5.9213 6.1822 6.1822 6.6791 6.6791 6.9478 6.9478 7.3002 7.3002 7.6251 7.6251 7.7685 7.7685 7.9006 7.9006 8.0431 8.0431 8.8745 8.8745 9.9016 9.9016 11.1610 11.1610 11.9428 11.9428 14.2204 14.2204 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 0.1153 0.1153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1859 ( 2266 PWs) bands (ev): -1.2062 -1.2062 -0.7711 -0.7711 4.4026 4.4026 5.0127 5.0127 5.5821 5.5821 5.8369 5.8369 6.1505 6.1505 6.7332 6.7332 7.0433 7.0433 7.1722 7.1722 7.3735 7.3735 7.5537 7.5537 7.8006 7.8006 8.2245 8.2245 8.5599 8.5599 10.1790 10.1790 10.9693 10.9693 12.8383 12.8383 15.2348 15.2348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3717 ( 2260 PWs) bands (ev): -0.9729 -0.9729 -0.9625 -0.9625 4.5928 4.5928 4.6900 4.6900 5.8139 5.8139 5.9256 5.9256 6.4518 6.4518 6.4548 6.4548 6.9605 6.9605 6.9716 6.9716 7.2303 7.2303 7.3431 7.3431 7.8407 7.8407 7.8689 7.8689 9.1422 9.1422 9.1473 9.1473 12.6990 12.6990 13.1399 13.1399 15.2714 15.2715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2274 PWs) bands (ev): -0.9076 -0.9076 -0.8934 -0.8934 4.1917 4.1917 4.8268 4.8268 5.2264 5.2264 6.0743 6.0743 6.1313 6.1313 6.5350 6.5350 6.9810 6.9810 7.3903 7.3903 7.7667 7.7667 7.9325 7.9325 7.9531 7.9531 8.4503 8.4503 9.4541 9.4541 9.8198 9.8198 10.2716 10.2716 10.4176 10.4176 13.6166 13.6166 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 0.9816 0.9816 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1859 ( 2271 PWs) bands (ev): -0.8867 -0.8867 -0.8714 -0.8714 4.5580 4.5580 4.7757 4.7757 5.2292 5.2292 6.1101 6.1101 6.1399 6.1399 6.5990 6.5990 6.9820 6.9820 7.2839 7.2839 7.4778 7.4778 7.7070 7.7070 7.8120 7.8120 7.8681 7.8681 8.6355 8.6355 8.8702 8.8702 11.8772 11.8772 12.1667 12.1667 14.9804 14.9804 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3717 ( 2262 PWs) bands (ev): -0.8654 -0.8654 -0.8488 -0.8488 4.7137 4.7137 5.0309 5.0309 5.5119 5.5119 6.1147 6.1147 6.1203 6.1203 6.3160 6.3160 6.9486 6.9486 6.9605 6.9605 7.0824 7.0824 7.2578 7.2578 7.8386 7.8386 7.9030 7.9030 8.2789 8.2789 8.4899 8.4899 13.5519 13.5519 14.0398 14.0398 16.1872 16.1872 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 1.0000 1.0000 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 k = 0.0000 0.1925-0.1859 ( 2266 PWs) bands (ev): -2.2778 -2.2778 -0.7093 -0.7093 4.6921 4.6921 5.4834 5.4834 5.8268 5.8268 6.0319 6.0319 6.1272 6.1272 6.4245 6.4245 6.6202 6.6202 6.9147 6.9147 7.4429 7.4429 7.5702 7.5702 9.0869 9.0869 9.4604 9.4604 10.4110 10.4110 11.1295 11.1295 12.1844 12.1844 13.1658 13.1658 14.8318 14.8318 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1859 ( 2258 PWs) bands (ev): -1.6474 -1.6474 -0.7081 -0.7081 4.6255 4.6255 5.0396 5.0396 5.5552 5.5552 5.9161 5.9161 6.3291 6.3291 6.5952 6.5952 6.9424 6.9424 7.0859 7.0859 7.3654 7.3654 7.4751 7.4751 8.0489 8.0489 8.8207 8.8207 9.5013 9.5013 9.8612 9.8612 12.0390 12.0390 13.1126 13.1126 13.8382 13.8382 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 0.7180 0.7180 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1859 ( 2266 PWs) bands (ev): -1.2062 -1.2062 -0.7711 -0.7711 4.4026 4.4026 5.0127 5.0127 5.5820 5.5820 5.8370 5.8370 6.1505 6.1505 6.7332 6.7332 7.0433 7.0433 7.1722 7.1722 7.3735 7.3735 7.5537 7.5537 7.8006 7.8006 8.2245 8.2245 8.5599 8.5599 10.1790 10.1790 10.9693 10.9693 12.8383 12.8383 15.2348 15.2348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8739 ev ! total energy = -157.86650791 Ry Harris-Foulkes estimate = -157.86650770 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -16.76759046 Ry hartree contribution = 33.64189699 Ry xc contribution = -48.96621085 Ry ewald contribution = -125.77426950 Ry smearing contrib. (-TS) = -0.00033410 Ry convergence has been achieved in 10 iterations Writing output data file BiPd.save init_run : 1.24s CPU 1.76s WALL ( 1 calls) electrons : 21.97s CPU 22.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.66s CPU 0.74s WALL ( 1 calls) potinit : 0.10s CPU 0.19s WALL ( 1 calls) Called by electrons: c_bands : 17.42s CPU 17.66s WALL ( 11 calls) sum_band : 3.31s CPU 3.38s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.17s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.13s WALL ( 11 calls) newd : 1.06s CPU 1.08s WALL ( 11 calls) mix_rho : 0.08s CPU 0.13s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 552 calls) cegterg : 16.85s CPU 17.05s WALL ( 264 calls) Called by sum_band: sum_band:bec : 0.17s CPU 0.18s WALL ( 264 calls) addusdens : 0.47s CPU 0.47s WALL ( 11 calls) Called by *egterg: h_psi : 12.53s CPU 13.06s WALL ( 920 calls) s_psi : 0.66s CPU 0.66s WALL ( 920 calls) g_psi : 0.01s CPU 0.02s WALL ( 632 calls) cdiaghg : 2.79s CPU 2.57s WALL ( 872 calls) cegterg:over : 0.49s CPU 0.48s WALL ( 632 calls) cegterg:upda : 0.05s CPU 0.13s WALL ( 632 calls) cegterg:last : 0.04s CPU 0.06s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 11.59s CPU 12.08s WALL ( 920 calls) h_psi:vnl : 0.93s CPU 0.97s WALL ( 920 calls) add_vuspsi : 0.48s CPU 0.50s WALL ( 920 calls) General routines calbec : 0.60s CPU 0.61s WALL ( 1184 calls) fft : 0.28s CPU 0.36s WALL ( 335 calls) ffts : 0.02s CPU 0.02s WALL ( 88 calls) fftw : 13.26s CPU 13.63s WALL ( 120012 calls) interpolate : 0.08s CPU 0.09s WALL ( 88 calls) Parallel routines fft_scatter : 11.39s CPU 11.41s WALL ( 120435 calls) PWSCF : 25.15s CPU 29.35s WALL This run was terminated on: 14:26:15 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=