Program PWSCF v.5.1.1 starts on 17Jul2015 at 14:32: 0 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 64 39 11 3732 1779 263 Max 65 40 12 3741 1791 267 Sum 2065 1261 361 119523 57127 8495 bravais-lattice index = 14 lattice parameter (alat) = 8.8137 a.u. unit-cell volume = 932.3632 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.813682 celldm(2)= 1.000000 celldm(3)= 1.572470 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 1.572470 ) 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 0.635942 ) 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 Mg read from file: /home/autes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 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 1129 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Bi 5.00 208.98040 Bi( 1.00) Mg 10.00 24.30500 Mg( 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 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= 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 0.2119807), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2119807), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2119807), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2119807), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2119807), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2119807), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2119807), 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: 119523 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 57127 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 454, 48) NL pseudopotentials 0.26 Mb ( 227, 74) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3737) G-vector shells 0.01 Mb ( 1757) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 454, 192) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 0.11 Mb ( 74, 2, 48) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 39.99551, renormalised to 40.00000 Starting wfc are 46 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.3 secs per-process dynamical memory: 39.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.59E-04, avg # of iterations = 4.0 total cpu time spent up to now is 8.3 secs total energy = -402.51178196 Ry Harris-Foulkes estimate = -402.52657673 Ry estimated scf accuracy < 0.06485792 Ry iteration # 2 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 1.9 total cpu time spent up to now is 10.1 secs total energy = -402.51171889 Ry Harris-Foulkes estimate = -402.51532359 Ry estimated scf accuracy < 0.01812231 Ry iteration # 3 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 3.5 total cpu time spent up to now is 12.3 secs total energy = -402.51353641 Ry Harris-Foulkes estimate = -402.51348319 Ry estimated scf accuracy < 0.00238039 Ry iteration # 4 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-06, avg # of iterations = 7.0 total cpu time spent up to now is 14.8 secs total energy = -402.51368810 Ry Harris-Foulkes estimate = -402.51370999 Ry estimated scf accuracy < 0.00006747 Ry iteration # 5 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-07, avg # of iterations = 4.8 total cpu time spent up to now is 17.2 secs total energy = -402.51369876 Ry Harris-Foulkes estimate = -402.51370694 Ry estimated scf accuracy < 0.00001854 Ry iteration # 6 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 2.2 total cpu time spent up to now is 19.1 secs total energy = -402.51370206 Ry Harris-Foulkes estimate = -402.51370135 Ry estimated scf accuracy < 0.00000310 Ry iteration # 7 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.76E-09, avg # of iterations = 2.2 total cpu time spent up to now is 21.1 secs total energy = -402.51370248 Ry Harris-Foulkes estimate = -402.51370236 Ry estimated scf accuracy < 0.00000022 Ry iteration # 8 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.58E-10, avg # of iterations = 3.3 total cpu time spent up to now is 23.3 secs total energy = -402.51370262 Ry Harris-Foulkes estimate = -402.51370258 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 59.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.63E-10, avg # of iterations = 2.1 total cpu time spent up to now is 25.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7137 PWs) bands (ev): -71.3168 -71.3168 -70.9053 -70.9053 -70.9043 -70.9043 -38.2569 -38.2569 -37.9696 -37.9696 -37.9673 -37.9673 -37.8479 -37.8479 -37.8431 -37.8431 -37.5604 -37.5604 -37.5596 -37.5596 -37.5554 -37.5554 -37.5548 -37.5548 -5.8494 -5.8494 -4.8779 -4.8779 0.5356 0.5356 3.8973 3.8973 3.9476 3.9476 5.0708 5.0708 5.5121 5.5121 5.8916 5.8916 6.0018 6.0018 6.4760 6.4760 8.6965 8.6965 8.7084 8.7084 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 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 0.2120 ( 7126 PWs) bands (ev): -71.3168 -71.3168 -70.9053 -70.9053 -70.9043 -70.9043 -38.2569 -38.2569 -37.9696 -37.9696 -37.9673 -37.9673 -37.8478 -37.8478 -37.8431 -37.8431 -37.5604 -37.5604 -37.5595 -37.5595 -37.5553 -37.5553 -37.5548 -37.5548 -5.6797 -5.6797 -5.1403 -5.1403 1.2847 1.2847 2.9749 2.9749 4.0791 4.0791 4.5675 4.5675 5.2652 5.2652 5.6918 5.6918 6.5189 6.5189 7.0235 7.0235 8.3224 8.3225 8.3623 8.3623 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 0.7799 0.7799 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 7109 PWs) bands (ev): -71.3167 -71.3167 -70.9052 -70.9052 -70.9044 -70.9044 -38.2569 -38.2569 -37.9696 -37.9696 -37.9673 -37.9673 -37.8475 -37.8475 -37.8436 -37.8436 -37.5604 -37.5604 -37.5595 -37.5595 -37.5555 -37.5555 -37.5548 -37.5548 -5.6355 -5.6355 -4.7840 -4.7840 0.8402 0.8402 2.5062 2.5062 3.0006 3.0006 4.0680 4.0680 4.6759 4.6759 5.7247 5.7247 6.8718 6.8718 7.3084 7.3084 8.4037 8.4037 8.8592 8.8593 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 0.2400 0.2400 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2120 ( 7131 PWs) bands (ev): -71.3168 -71.3168 -70.9052 -70.9052 -70.9044 -70.9044 -38.2569 -38.2569 -37.9696 -37.9696 -37.9674 -37.9674 -37.8475 -37.8475 -37.8436 -37.8436 -37.5604 -37.5604 -37.5595 -37.5595 -37.5555 -37.5555 -37.5548 -37.5548 -5.4814 -5.4814 -5.0056 -5.0056 1.2923 1.2923 2.3283 2.3283 3.0893 3.0893 4.0569 4.0569 4.5284 4.5284 5.0751 5.0751 6.4220 6.4220 7.6000 7.6000 8.4810 8.4810 9.0605 9.0607 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 7140 PWs) bands (ev): -71.3168 -71.3168 -70.9050 -70.9050 -70.9046 -70.9046 -38.2570 -38.2570 -37.9696 -37.9696 -37.9675 -37.9675 -37.8467 -37.8467 -37.8446 -37.8446 -37.5607 -37.5607 -37.5592 -37.5592 -37.5562 -37.5562 -37.5546 -37.5546 -5.1605 -5.1605 -4.6950 -4.6950 0.9400 0.9400 1.5039 1.5039 2.1883 2.1883 3.3772 3.3772 3.7443 3.7443 4.8981 4.8981 5.9571 5.9571 7.2273 7.2273 7.8454 7.8454 8.4052 8.4052 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2120 ( 7129 PWs) bands (ev): -71.3167 -71.3167 -70.9050 -70.9050 -70.9046 -70.9046 -38.2570 -38.2570 -37.9696 -37.9696 -37.9675 -37.9675 -37.8467 -37.8467 -37.8446 -37.8446 -37.5607 -37.5607 -37.5592 -37.5592 -37.5561 -37.5561 -37.5546 -37.5546 -5.0641 -5.0641 -4.7980 -4.7980 0.6827 0.6827 1.2459 1.2459 2.9014 2.9014 3.5943 3.5943 4.1043 4.1043 4.7798 4.7798 5.4581 5.4581 6.8777 6.8777 8.0894 8.0894 8.4158 8.4158 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 7133 PWs) bands (ev): -71.3168 -71.3168 -70.9050 -70.9050 -70.9045 -70.9045 -38.2569 -38.2569 -37.9696 -37.9696 -37.9674 -37.9674 -37.8469 -37.8469 -37.8444 -37.8444 -37.5607 -37.5607 -37.5591 -37.5591 -37.5562 -37.5562 -37.5546 -37.5546 -5.2808 -5.2808 -4.6908 -4.6908 1.2626 1.2626 1.6207 1.6207 2.0871 2.0871 3.2415 3.2415 3.7903 3.7903 4.6676 4.6676 6.7711 6.7711 8.1005 8.1005 8.2129 8.2129 8.6738 8.6739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2120 ( 7144 PWs) bands (ev): -71.3168 -71.3168 -70.9050 -70.9050 -70.9045 -70.9045 -38.2570 -38.2570 -37.9696 -37.9696 -37.9674 -37.9674 -37.8469 -37.8469 -37.8444 -37.8444 -37.5607 -37.5607 -37.5591 -37.5591 -37.5562 -37.5562 -37.5546 -37.5546 -5.1628 -5.1628 -4.8324 -4.8324 1.1258 1.1258 1.4136 1.4136 2.6961 2.6961 3.3124 3.3124 3.5990 3.5990 4.8502 4.8502 6.9288 6.9288 7.6170 7.6170 8.3789 8.3790 8.7156 8.7156 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 7154 PWs) bands (ev): -71.3168 -71.3168 -70.9049 -70.9049 -70.9047 -70.9047 -38.2570 -38.2570 -37.9696 -37.9696 -37.9675 -37.9675 -37.8462 -37.8462 -37.8452 -37.8452 -37.5610 -37.5610 -37.5586 -37.5586 -37.5568 -37.5568 -37.5544 -37.5544 -4.9348 -4.9348 -4.7284 -4.7284 0.9406 0.9406 1.4801 1.4801 2.3852 2.3852 2.7227 2.7227 3.1069 3.1069 3.8416 3.8416 6.1397 6.1397 7.8568 7.8568 8.7945 8.7945 9.6290 9.6290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2120 ( 7126 PWs) bands (ev): -71.3167 -71.3167 -70.9049 -70.9049 -70.9047 -70.9047 -38.2570 -38.2570 -37.9696 -37.9696 -37.9675 -37.9675 -37.8462 -37.8462 -37.8452 -37.8452 -37.5610 -37.5610 -37.5585 -37.5585 -37.5568 -37.5568 -37.5544 -37.5544 -4.8821 -4.8821 -4.7681 -4.7681 0.7939 0.7939 1.1403 1.1403 2.0924 2.0924 2.9580 2.9580 3.8181 3.8181 4.4877 4.4877 6.7147 6.7147 7.7087 7.7087 7.8489 7.8489 8.3968 8.3968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2120 ( 7131 PWs) bands (ev): -71.3168 -71.3168 -70.9052 -70.9052 -70.9044 -70.9044 -38.2569 -38.2569 -37.9696 -37.9696 -37.9674 -37.9674 -37.8475 -37.8475 -37.8436 -37.8436 -37.5604 -37.5604 -37.5595 -37.5595 -37.5556 -37.5556 -37.5548 -37.5548 -5.4802 -5.4802 -5.0073 -5.0073 1.3536 1.3536 2.1959 2.1959 3.1788 3.1788 4.0292 4.0292 4.3789 4.3789 5.1882 5.1882 6.9069 6.9069 7.4449 7.4449 8.2925 8.2925 8.7539 8.7539 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2120 ( 7129 PWs) bands (ev): -71.3167 -71.3167 -70.9050 -70.9050 -70.9046 -70.9046 -38.2570 -38.2570 -37.9696 -37.9696 -37.9675 -37.9675 -37.8467 -37.8467 -37.8446 -37.8446 -37.5607 -37.5607 -37.5592 -37.5592 -37.5561 -37.5561 -37.5546 -37.5546 -5.0583 -5.0583 -4.8053 -4.8053 0.7815 0.7815 1.1466 1.1466 2.8450 2.8450 3.6139 3.6139 3.9720 3.9720 4.8262 4.8262 6.1051 6.1051 6.5712 6.5712 7.4202 7.4202 8.9285 8.9285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7090 ev ! total energy = -402.51370272 Ry Harris-Foulkes estimate = -402.51370264 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -349.00437499 Ry hartree contribution = 171.54377838 Ry xc contribution = -58.22992644 Ry ewald contribution = -166.82306338 Ry smearing contrib. (-TS) = -0.00011629 Ry convergence has been achieved in 9 iterations Writing output data file Mg3Bi2.save init_run : 0.96s CPU 1.71s WALL ( 1 calls) electrons : 20.72s CPU 22.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.83s WALL ( 1 calls) potinit : 0.08s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 17.32s CPU 18.26s WALL ( 10 calls) sum_band : 2.95s CPU 3.17s WALL ( 10 calls) v_of_rho : 0.11s CPU 0.17s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.11s CPU 0.13s WALL ( 10 calls) newd : 0.24s CPU 0.26s WALL ( 10 calls) mix_rho : 0.07s CPU 0.13s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 252 calls) cegterg : 16.94s CPU 17.87s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.02s CPU 0.03s WALL ( 120 calls) addusdens : 0.12s CPU 0.12s WALL ( 10 calls) Called by *egterg: h_psi : 12.68s CPU 13.84s WALL ( 576 calls) s_psi : 0.29s CPU 0.28s WALL ( 576 calls) g_psi : 0.02s CPU 0.03s WALL ( 444 calls) cdiaghg : 2.54s CPU 2.46s WALL ( 552 calls) cegterg:over : 0.66s CPU 0.61s WALL ( 444 calls) cegterg:upda : 0.19s CPU 0.33s WALL ( 444 calls) cegterg:last : 0.12s CPU 0.16s WALL ( 120 calls) Called by h_psi: h_psi:vloc : 11.92s CPU 13.02s WALL ( 576 calls) h_psi:vnl : 0.73s CPU 0.79s WALL ( 576 calls) add_vuspsi : 0.24s CPU 0.31s WALL ( 576 calls) General routines calbec : 0.62s CPU 0.62s WALL ( 696 calls) fft : 0.24s CPU 0.32s WALL ( 304 calls) ffts : 0.04s CPU 0.04s WALL ( 80 calls) fftw : 13.69s CPU 14.82s WALL ( 69404 calls) interpolate : 0.10s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 8.25s CPU 8.64s WALL ( 69788 calls) PWSCF : 23.45s CPU 27.78s WALL This run was terminated on: 14:32:28 17Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=