Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:12 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 Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 67 35 10 4309 1591 236 Max 68 36 11 4316 1618 242 Sum 2437 1261 361 155255 57681 8581 bravais-lattice index = 14 lattice parameter (alat) = 8.8175 a.u. unit-cell volume = 941.6879 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 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)= 8.817461 celldm(2)= 1.000000 celldm(3)= 1.586155 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 1.586155 ) 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 0.630455 ) PseudoPot. # 1 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. # 2 for Mg read from file: /users/gautes/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 15.00 208.98040 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 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 0.2101518), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2101518), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2101518), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2101518), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2101518), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2101518), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2101518), 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: 155255 G-vectors FFT dimensions: ( 64, 64, 96) Smooth grid: 57681 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.46 Mb ( 418, 72) NL pseudopotentials 0.35 Mb ( 209, 110) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.03 Mb ( 4314) G-vector shells 0.02 Mb ( 1970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.84 Mb ( 418, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.24 Mb ( 110, 2, 72) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 59.99552, renormalised to 60.00000 Starting wfc are 66 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 32.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 3.8 total cpu time spent up to now is 7.4 secs total energy = -689.79316688 Ry Harris-Foulkes estimate = -689.82216050 Ry estimated scf accuracy < 0.07243625 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 2.8 total cpu time spent up to now is 9.7 secs total energy = -689.79941887 Ry Harris-Foulkes estimate = -689.81248666 Ry estimated scf accuracy < 0.02154830 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-05, avg # of iterations = 3.5 total cpu time spent up to now is 12.4 secs total energy = -689.80341871 Ry Harris-Foulkes estimate = -689.81138556 Ry estimated scf accuracy < 0.01950485 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.25E-05, avg # of iterations = 2.2 total cpu time spent up to now is 14.5 secs total energy = -689.80739151 Ry Harris-Foulkes estimate = -689.80782703 Ry estimated scf accuracy < 0.00117872 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-06, avg # of iterations = 3.8 total cpu time spent up to now is 17.0 secs total energy = -689.80761990 Ry Harris-Foulkes estimate = -689.80761809 Ry estimated scf accuracy < 0.00001160 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-08, avg # of iterations = 3.6 total cpu time spent up to now is 19.7 secs total energy = -689.80762550 Ry Harris-Foulkes estimate = -689.80762561 Ry estimated scf accuracy < 0.00000078 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-09, avg # of iterations = 2.1 total cpu time spent up to now is 22.0 secs total energy = -689.80762564 Ry Harris-Foulkes estimate = -689.80762563 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-11, avg # of iterations = 3.4 total cpu time spent up to now is 24.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7223 PWs) bands (ev): -69.3737 -69.3737 -68.8183 -68.8183 -68.8175 -68.8175 -36.3129 -36.3129 -36.0252 -36.0252 -36.0235 -36.0235 -35.7606 -35.7606 -35.7561 -35.7561 -35.4729 -35.4729 -35.4728 -35.4728 -35.4682 -35.4682 -35.4682 -35.4682 -16.0817 -16.0817 -16.0816 -16.0816 -16.0808 -16.0808 -16.0782 -16.0782 -13.1252 -13.1252 -13.1246 -13.1246 -13.1088 -13.1088 -13.1020 -13.1020 -13.1009 -13.1009 -13.0982 -13.0982 -3.7674 -3.7674 -2.8951 -2.8951 2.6322 2.6322 5.9372 5.9372 5.9486 5.9486 7.1122 7.1122 7.5492 7.5492 7.9331 7.9331 8.1592 8.1592 8.4219 8.4219 10.7537 10.7537 10.7833 10.7833 11.5453 11.5453 11.7927 11.7933 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 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 0.2102 ( 7216 PWs) bands (ev): -69.3737 -69.3737 -68.8183 -68.8183 -68.8175 -68.8175 -36.3129 -36.3129 -36.0252 -36.0252 -36.0235 -36.0235 -35.7606 -35.7606 -35.7561 -35.7561 -35.4728 -35.4728 -35.4728 -35.4728 -35.4682 -35.4682 -35.4681 -35.4681 -16.0813 -16.0813 -16.0812 -16.0812 -16.0807 -16.0807 -16.0789 -16.0789 -13.1266 -13.1266 -13.1230 -13.1230 -13.1073 -13.1073 -13.1024 -13.1024 -13.1024 -13.1024 -13.0979 -13.0979 -3.5875 -3.5875 -3.1584 -3.1584 3.3560 3.3560 5.0014 5.0014 6.1014 6.1014 6.5987 6.5987 7.2794 7.2794 7.7555 7.7555 8.6842 8.6842 9.0444 9.0444 10.4772 10.4772 10.5176 10.5176 11.0723 11.0723 11.3118 11.3504 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1794 0.1794 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 0.2309-0.0000 ( 7167 PWs) bands (ev): -69.3736 -69.3736 -68.8182 -68.8182 -68.8175 -68.8175 -36.3129 -36.3129 -36.0252 -36.0252 -36.0235 -36.0235 -35.7602 -35.7602 -35.7565 -35.7565 -35.4730 -35.4730 -35.4725 -35.4725 -35.4685 -35.4685 -35.4680 -35.4680 -16.0812 -16.0812 -16.0803 -16.0803 -16.0798 -16.0798 -16.0781 -16.0781 -13.1238 -13.1238 -13.1233 -13.1233 -13.1084 -13.1084 -13.1024 -13.1024 -13.0994 -13.0994 -13.0967 -13.0967 -3.5600 -3.5600 -2.7959 -2.7959 2.9352 2.9352 4.5850 4.5850 5.0331 5.0331 6.1330 6.1330 6.6747 6.6747 7.7381 7.7381 9.0127 9.0127 9.3449 9.3449 10.4200 10.4200 10.9969 10.9969 11.0554 11.0554 11.2588 11.2588 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4402 0.4402 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 0.2309 0.2102 ( 7199 PWs) bands (ev): -69.3737 -69.3737 -68.8182 -68.8182 -68.8175 -68.8175 -36.3129 -36.3129 -36.0252 -36.0252 -36.0235 -36.0235 -35.7602 -35.7602 -35.7565 -35.7565 -35.4730 -35.4730 -35.4725 -35.4725 -35.4685 -35.4685 -35.4680 -35.4680 -16.0812 -16.0812 -16.0802 -16.0802 -16.0798 -16.0798 -16.0787 -16.0787 -13.1251 -13.1251 -13.1222 -13.1222 -13.1070 -13.1070 -13.1040 -13.1040 -13.1000 -13.1000 -13.0965 -13.0965 -3.3964 -3.3964 -3.0205 -3.0205 3.4387 3.4387 4.2690 4.2690 5.1745 5.1745 6.0387 6.0387 6.4914 6.4914 7.2145 7.2145 9.0035 9.0035 9.5390 9.5390 10.3410 10.3410 10.8422 10.8422 11.1048 11.1048 11.4062 11.4062 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 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 k = 0.0000 0.4619-0.0000 ( 7216 PWs) bands (ev): -69.3737 -69.3737 -68.8181 -68.8181 -68.8177 -68.8177 -36.3129 -36.3129 -36.0252 -36.0252 -36.0236 -36.0236 -35.7594 -35.7594 -35.7575 -35.7575 -35.4733 -35.4733 -35.4720 -35.4720 -35.4692 -35.4692 -35.4678 -35.4678 -16.0808 -16.0808 -16.0795 -16.0795 -16.0789 -16.0789 -16.0783 -16.0783 -13.1227 -13.1227 -13.1218 -13.1218 -13.1075 -13.1075 -13.1049 -13.1049 -13.0968 -13.0968 -13.0945 -13.0945 -3.1050 -3.1050 -2.6867 -2.6867 3.0306 3.0306 3.5452 3.5452 4.2682 4.2682 5.4448 5.4448 5.8031 5.8031 6.8866 6.8866 8.1654 8.1654 9.2940 9.2940 9.7968 9.7968 10.5639 10.5639 11.9952 11.9952 12.5260 12.5260 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 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 k = 0.0000 0.4619 0.2102 ( 7218 PWs) bands (ev): -69.3737 -69.3737 -68.8181 -68.8181 -68.8177 -68.8177 -36.3129 -36.3129 -36.0252 -36.0252 -36.0236 -36.0236 -35.7595 -35.7595 -35.7575 -35.7575 -35.4733 -35.4733 -35.4720 -35.4720 -35.4692 -35.4692 -35.4677 -35.4677 -16.0810 -16.0810 -16.0798 -16.0798 -16.0785 -16.0785 -16.0783 -16.0783 -13.1228 -13.1228 -13.1217 -13.1217 -13.1063 -13.1063 -13.1060 -13.1060 -13.0972 -13.0972 -13.0942 -13.0942 -2.9998 -2.9998 -2.7990 -2.7990 2.9197 2.9197 3.1740 3.1740 4.8710 4.8710 5.6625 5.6625 6.0340 6.0340 6.8690 6.8690 8.1681 8.1681 8.6753 8.6753 9.5082 9.5082 10.9853 10.9853 11.3963 11.3963 11.9603 11.9603 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 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 k = 0.2000 0.3464-0.0000 ( 7201 PWs) bands (ev): -69.3736 -69.3736 -68.8181 -68.8181 -68.8176 -68.8176 -36.3129 -36.3129 -36.0252 -36.0252 -36.0236 -36.0236 -35.7596 -35.7596 -35.7572 -35.7572 -35.4733 -35.4733 -35.4719 -35.4719 -35.4691 -35.4691 -35.4677 -35.4677 -16.0807 -16.0807 -16.0794 -16.0794 -16.0792 -16.0792 -16.0784 -16.0784 -13.1226 -13.1226 -13.1220 -13.1220 -13.1079 -13.1079 -13.1041 -13.1041 -13.0972 -13.0972 -13.0953 -13.0953 -3.2191 -3.2191 -2.6898 -2.6898 3.3450 3.3450 3.6946 3.6946 4.1649 4.1649 5.3136 5.3136 5.8030 5.8030 6.7239 6.7239 8.7735 8.7735 10.3367 10.3367 10.3679 10.3679 10.7715 10.7715 11.0887 11.0887 11.9847 11.9847 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 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 k = 0.2000 0.3464 0.2102 ( 7205 PWs) bands (ev): -69.3736 -69.3736 -68.8181 -68.8181 -68.8176 -68.8176 -36.3129 -36.3129 -36.0252 -36.0252 -36.0236 -36.0236 -35.7596 -35.7596 -35.7572 -35.7572 -35.4733 -35.4733 -35.4719 -35.4719 -35.4691 -35.4691 -35.4677 -35.4677 -16.0807 -16.0807 -16.0799 -16.0799 -16.0789 -16.0789 -16.0783 -16.0783 -13.1234 -13.1234 -13.1213 -13.1213 -13.1070 -13.1070 -13.1050 -13.1050 -13.0976 -13.0976 -13.0951 -13.0951 -3.0970 -3.0970 -2.8327 -2.8327 3.2094 3.2094 3.5030 3.5030 4.7651 4.7651 5.3745 5.3745 5.6206 5.6206 6.8425 6.8425 8.9682 8.9682 9.7536 9.7536 10.5273 10.5273 10.7349 10.7349 11.1077 11.1078 11.6563 11.6563 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 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 k = 0.2000 0.5774-0.0000 ( 7224 PWs) bands (ev): -69.3737 -69.3737 -68.8180 -68.8180 -68.8178 -68.8178 -36.3130 -36.3130 -36.0252 -36.0252 -36.0236 -36.0236 -35.7589 -35.7589 -35.7580 -35.7580 -35.4736 -35.4736 -35.4713 -35.4713 -35.4699 -35.4699 -35.4676 -35.4676 -16.0802 -16.0802 -16.0792 -16.0792 -16.0789 -16.0789 -16.0785 -16.0785 -13.1220 -13.1220 -13.1212 -13.1212 -13.1070 -13.1070 -13.1057 -13.1057 -13.0959 -13.0959 -13.0946 -13.0946 -2.8932 -2.8932 -2.7073 -2.7073 3.0433 3.0433 3.5127 3.5127 4.4267 4.4267 4.8456 4.8456 5.1801 5.1801 5.8846 5.8846 8.1586 8.1586 10.0489 10.0489 10.8819 10.8819 11.7124 11.7124 12.6742 12.6742 12.9635 12.9635 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 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 k = 0.2000 0.5774 0.2102 ( 7209 PWs) bands (ev): -69.3736 -69.3736 -68.8179 -68.8179 -68.8178 -68.8178 -36.3129 -36.3129 -36.0252 -36.0252 -36.0236 -36.0236 -35.7589 -35.7589 -35.7580 -35.7580 -35.4736 -35.4736 -35.4712 -35.4712 -35.4698 -35.4698 -35.4676 -35.4676 -16.0804 -16.0804 -16.0796 -16.0796 -16.0786 -16.0786 -16.0779 -16.0779 -13.1219 -13.1219 -13.1212 -13.1212 -13.1067 -13.1067 -13.1057 -13.1057 -13.0962 -13.0962 -13.0943 -13.0943 -2.8412 -2.8412 -2.7475 -2.7475 2.9057 2.9057 3.2005 3.2005 4.2173 4.2173 4.9568 4.9568 5.8644 5.8644 6.4907 6.4907 8.7651 8.7651 9.7667 9.7667 9.9608 9.9608 10.5349 10.5349 11.2733 11.2733 12.1268 12.1268 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 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 k = 0.0000 0.2309-0.2102 ( 7199 PWs) bands (ev): -69.3737 -69.3737 -68.8182 -68.8182 -68.8175 -68.8175 -36.3129 -36.3129 -36.0252 -36.0252 -36.0235 -36.0235 -35.7602 -35.7602 -35.7565 -35.7565 -35.4730 -35.4730 -35.4725 -35.4725 -35.4685 -35.4685 -35.4680 -35.4680 -16.0810 -16.0810 -16.0805 -16.0805 -16.0799 -16.0799 -16.0786 -16.0786 -13.1252 -13.1252 -13.1221 -13.1221 -13.1074 -13.1074 -13.1037 -13.1037 -13.0999 -13.0999 -13.0966 -13.0966 -3.3980 -3.3980 -3.0182 -3.0182 3.3733 3.3733 4.3524 4.3524 5.2112 5.2112 6.1098 6.1098 6.4905 6.4905 7.1088 7.1088 8.4722 8.4722 9.6934 9.6934 10.7065 10.7065 11.1495 11.1495 11.4699 11.4699 11.7612 11.7613 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 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 k = 0.0000 0.4619-0.2102 ( 7218 PWs) bands (ev): -69.3737 -69.3737 -68.8181 -68.8181 -68.8177 -68.8177 -36.3129 -36.3129 -36.0252 -36.0252 -36.0236 -36.0236 -35.7594 -35.7594 -35.7575 -35.7575 -35.4733 -35.4733 -35.4720 -35.4720 -35.4691 -35.4691 -35.4678 -35.4678 -16.0808 -16.0808 -16.0799 -16.0799 -16.0788 -16.0788 -16.0781 -16.0781 -13.1231 -13.1231 -13.1214 -13.1214 -13.1074 -13.1074 -13.1048 -13.1048 -13.0972 -13.0972 -13.0943 -13.0943 -3.0078 -3.0078 -2.7894 -2.7894 2.7856 2.7856 3.2939 3.2939 4.9955 4.9955 5.6876 5.6876 6.0686 6.0686 6.7846 6.7846 7.5266 7.5266 8.9627 8.9627 10.2750 10.2750 10.5131 10.5131 11.6061 11.6061 12.1054 12.1054 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 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 the Fermi energy is 7.7348 ev ! total energy = -689.80762564 Ry Harris-Foulkes estimate = -689.80762564 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -447.44958241 Ry hartree contribution = 234.01757352 Ry xc contribution = -117.29449838 Ry ewald contribution = -359.08098353 Ry smearing contrib. (-TS) = -0.00013485 Ry convergence has been achieved in 8 iterations Writing output data file Mg3Bi2.save init_run : 0.94s CPU 1.05s WALL ( 1 calls) electrons : 20.82s CPU 21.86s WALL ( 1 calls) Called by init_run: wfcinit : 0.55s CPU 0.58s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 17.06s CPU 17.28s WALL ( 9 calls) sum_band : 3.05s CPU 3.43s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 0.62s CPU 0.98s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 228 calls) cegterg : 16.50s CPU 16.63s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.28s WALL ( 108 calls) addusdens : 0.41s CPU 0.76s WALL ( 9 calls) Called by *egterg: h_psi : 10.56s CPU 10.67s WALL ( 473 calls) s_psi : 0.46s CPU 0.47s WALL ( 473 calls) g_psi : 0.04s CPU 0.03s WALL ( 353 calls) cdiaghg : 3.76s CPU 3.75s WALL ( 449 calls) cegterg:over : 0.70s CPU 0.68s WALL ( 353 calls) cegterg:upda : 0.56s CPU 0.59s WALL ( 353 calls) cegterg:last : 0.24s CPU 0.22s WALL ( 108 calls) cdiaghg:chol : 0.25s CPU 0.22s WALL ( 449 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 449 calls) cdiaghg:para : 0.33s CPU 0.24s WALL ( 898 calls) Called by h_psi: h_psi:vloc : 9.44s CPU 9.50s WALL ( 473 calls) h_psi:vnl : 1.07s CPU 1.12s WALL ( 473 calls) add_vuspsi : 0.54s CPU 0.53s WALL ( 473 calls) General routines calbec : 0.80s CPU 0.80s WALL ( 581 calls) fft : 0.16s CPU 0.17s WALL ( 273 calls) ffts : 0.01s CPU 0.02s WALL ( 72 calls) fftw : 10.19s CPU 10.42s WALL ( 96384 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 3.60s CPU 3.61s WALL ( 96729 calls) PWSCF : 24.08s CPU 25.90s WALL This run was terminated on: 14:23:37 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=