Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:17:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file 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 65 40 11 4091 1952 287 Max 66 41 12 4100 1972 294 Sum 2361 1449 405 147437 70633 10371 bravais-lattice index = 14 lattice parameter (alat) = 8.7683 a.u. unit-cell volume = 1150.6882 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 8.768329 celldm(2)= 1.000000 celldm(3)= 1.706897 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.706897 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.585859 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) Mg 10.00 24.30500 Mg( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. 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 0.1952862), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1952862), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1952862), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1952862), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1952862), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1952862), wk = 0.1066667 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 = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 147437 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 70633 G-vectors FFT dimensions: ( 45, 45, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 502, 58) NL pseudopotentials 0.48 Mb ( 251, 126) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4093) G-vector shells 0.01 Mb ( 1946) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.78 Mb ( 502, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.22 Mb ( 126, 2, 58) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 47.96267, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.0 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 2.4 total cpu time spent up to now is 8.1 secs total energy = -402.77640922 Ry Harris-Foulkes estimate = -402.88162838 Ry estimated scf accuracy < 0.19207307 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.00E-04, avg # of iterations = 3.5 total cpu time spent up to now is 10.7 secs total energy = -402.80680093 Ry Harris-Foulkes estimate = -402.85937261 Ry estimated scf accuracy < 0.09460220 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-04, avg # of iterations = 3.2 total cpu time spent up to now is 13.1 secs total energy = -402.82710493 Ry Harris-Foulkes estimate = -402.83829923 Ry estimated scf accuracy < 0.02920749 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.08E-05, avg # of iterations = 4.5 total cpu time spent up to now is 15.8 secs total energy = -402.83255399 Ry Harris-Foulkes estimate = -402.83443656 Ry estimated scf accuracy < 0.00588290 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-05, avg # of iterations = 2.3 total cpu time spent up to now is 18.0 secs total energy = -402.83349328 Ry Harris-Foulkes estimate = -402.83349757 Ry estimated scf accuracy < 0.00004175 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.70E-08, avg # of iterations = 5.3 total cpu time spent up to now is 21.2 secs total energy = -402.83351455 Ry Harris-Foulkes estimate = -402.83351662 Ry estimated scf accuracy < 0.00001153 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 3.0 total cpu time spent up to now is 23.6 secs total energy = -402.83351572 Ry Harris-Foulkes estimate = -402.83351610 Ry estimated scf accuracy < 0.00000307 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-09, avg # of iterations = 3.0 total cpu time spent up to now is 26.1 secs total energy = -402.83351614 Ry Harris-Foulkes estimate = -402.83351626 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-10, avg # of iterations = 2.3 total cpu time spent up to now is 28.4 secs total energy = -402.83351619 Ry Harris-Foulkes estimate = -402.83351619 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-11, avg # of iterations = 3.3 total cpu time spent up to now is 31.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8825 PWs) bands (ev): -68.1311 -68.1311 -68.1298 -68.1298 -35.0742 -35.0742 -35.0677 -35.0677 -34.7871 -34.7871 -34.7861 -34.7861 -34.7837 -34.7837 -34.7756 -34.7756 -20.6160 -20.6160 -20.5449 -20.5449 -7.3525 -7.3525 -7.1500 -7.1500 -5.4692 -5.4692 -5.2928 -5.2928 -5.1781 -5.1781 -5.0356 -5.0356 -1.0354 -1.0354 0.0449 0.0449 4.6163 4.6163 6.3703 6.3703 6.4780 6.4780 6.8679 6.8679 7.0491 7.0491 7.6077 7.6077 7.7654 7.7654 8.4330 8.4330 8.5574 8.5574 8.6815 8.6815 9.7765 9.7765 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 0.8846 0.8846 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1953 ( 8812 PWs) bands (ev): -68.1311 -68.1311 -68.1298 -68.1298 -35.0742 -35.0742 -35.0677 -35.0677 -34.7870 -34.7870 -34.7861 -34.7861 -34.7838 -34.7838 -34.7756 -34.7756 -20.6157 -20.6157 -20.5453 -20.5453 -7.3460 -7.3460 -7.1587 -7.1587 -5.4487 -5.4487 -5.2906 -5.2906 -5.2113 -5.2113 -5.0380 -5.0380 -0.8519 -0.8519 -0.0817 -0.0817 4.3494 4.3494 6.2643 6.2643 6.3028 6.3028 6.3964 6.3964 7.2386 7.2386 7.7913 7.7913 7.9676 7.9676 8.0490 8.0490 9.2227 9.2227 9.7408 9.7408 9.8578 9.8872 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 0.5328 0.5328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 8811 PWs) bands (ev): -68.1310 -68.1310 -68.1299 -68.1299 -35.0736 -35.0736 -35.0683 -35.0683 -34.7859 -34.7859 -34.7859 -34.7859 -34.7840 -34.7840 -34.7767 -34.7767 -20.6059 -20.6059 -20.5483 -20.5483 -7.3517 -7.3517 -7.1895 -7.1895 -5.4661 -5.4661 -5.3532 -5.3532 -5.1750 -5.1750 -5.0875 -5.0875 -0.7922 -0.7922 0.1207 0.1207 4.8611 4.8611 5.2901 5.2901 6.1924 6.1924 6.5094 6.5094 7.0428 7.0428 7.2990 7.2990 7.8526 7.8526 8.5890 8.5890 8.9483 8.9483 9.2137 9.2137 9.6818 9.6818 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 0.0125 0.0125 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1953 ( 8814 PWs) bands (ev): -68.1310 -68.1310 -68.1299 -68.1299 -35.0736 -35.0736 -35.0683 -35.0683 -34.7859 -34.7859 -34.7859 -34.7859 -34.7840 -34.7840 -34.7767 -34.7767 -20.6056 -20.6056 -20.5486 -20.5486 -7.3473 -7.3473 -7.1965 -7.1965 -5.4548 -5.4548 -5.3635 -5.3635 -5.1823 -5.1823 -5.0871 -5.0871 -0.6532 -0.6532 0.0513 0.0513 4.5133 4.5133 4.9520 4.9520 6.3556 6.3556 6.4700 6.4700 7.0455 7.0455 7.5261 7.5261 8.1015 8.1015 8.8147 8.8147 9.1789 9.1789 9.3518 9.3518 9.4441 9.4441 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 8818 PWs) bands (ev): -68.1307 -68.1307 -68.1303 -68.1303 -35.0720 -35.0720 -35.0700 -35.0700 -34.7853 -34.7853 -34.7846 -34.7846 -34.7831 -34.7831 -34.7796 -34.7796 -20.5826 -20.5826 -20.5606 -20.5606 -7.3349 -7.3349 -7.2739 -7.2739 -5.4812 -5.4812 -5.4257 -5.4257 -5.1911 -5.1911 -5.1315 -5.1315 -0.2617 -0.2617 0.1228 0.1228 4.4770 4.4770 4.7395 4.7395 5.7798 5.7798 6.6131 6.6131 6.6620 6.6620 6.8177 6.8177 8.5857 8.5857 8.7704 8.7704 8.9866 8.9866 9.1868 9.1868 9.5769 9.5769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1953 ( 8826 PWs) bands (ev): -68.1307 -68.1307 -68.1303 -68.1303 -35.0720 -35.0720 -35.0700 -35.0700 -34.7853 -34.7853 -34.7846 -34.7846 -34.7831 -34.7831 -34.7796 -34.7796 -20.5825 -20.5825 -20.5607 -20.5607 -7.3347 -7.3347 -7.2775 -7.2775 -5.4853 -5.4853 -5.4368 -5.4368 -5.1782 -5.1782 -5.1263 -5.1263 -0.1944 -0.1944 0.1433 0.1433 4.1538 4.1538 4.4373 4.4373 6.0523 6.0523 6.4646 6.4646 6.8361 6.8361 6.8898 6.8898 8.3176 8.3176 8.5908 8.5908 9.4917 9.4917 9.5429 9.5429 9.6956 9.6956 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 8821 PWs) bands (ev): -68.1309 -68.1309 -68.1300 -68.1300 -35.0731 -35.0731 -35.0689 -35.0689 -34.7868 -34.7868 -34.7845 -34.7845 -34.7840 -34.7840 -34.7773 -34.7773 -20.5971 -20.5971 -20.5504 -20.5504 -7.3506 -7.3506 -7.2208 -7.2208 -5.4574 -5.4574 -5.3901 -5.3901 -5.2116 -5.2116 -5.1142 -5.1142 -0.6148 -0.6148 0.1607 0.1607 4.9118 4.9118 5.2655 5.2655 5.7225 5.7225 6.1072 6.1072 6.7294 6.7294 6.9555 6.9555 8.0228 8.0228 8.8316 8.8316 8.9908 8.9908 9.5933 9.5934 9.7145 9.7145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1953 ( 8811 PWs) bands (ev): -68.1309 -68.1309 -68.1300 -68.1300 -35.0731 -35.0731 -35.0689 -35.0689 -34.7868 -34.7868 -34.7845 -34.7845 -34.7840 -34.7840 -34.7773 -34.7773 -20.5968 -20.5968 -20.5506 -20.5506 -7.3474 -7.3474 -7.2263 -7.2263 -5.4538 -5.4538 -5.3983 -5.3983 -5.2099 -5.2099 -5.1149 -5.1149 -0.4944 -0.4944 0.1160 0.1160 4.5288 4.5288 5.2155 5.2155 5.2527 5.2527 6.4577 6.4577 6.7937 6.7937 7.0639 7.0639 8.2781 8.2781 8.8072 8.8072 9.4361 9.4361 9.8216 9.8216 10.2036 10.2036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 8794 PWs) bands (ev): -68.1306 -68.1306 -68.1303 -68.1303 -35.0718 -35.0718 -35.0702 -35.0702 -34.7866 -34.7866 -34.7856 -34.7856 -34.7814 -34.7814 -34.7791 -34.7791 -20.5772 -20.5772 -20.5593 -20.5593 -7.3369 -7.3369 -7.2883 -7.2883 -5.5004 -5.5004 -5.3863 -5.3863 -5.2737 -5.2737 -5.1417 -5.1417 -0.2149 -0.2149 0.1102 0.1102 4.5791 4.5791 4.6464 4.6464 5.9010 5.9010 5.9670 5.9670 6.6354 6.6354 6.7030 6.7030 8.1979 8.1979 8.2229 8.2229 9.0007 9.0007 9.2411 9.2411 10.4098 10.4098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1953 ( 8810 PWs) bands (ev): -68.1306 -68.1306 -68.1303 -68.1303 -35.0718 -35.0718 -35.0702 -35.0702 -34.7866 -34.7866 -34.7856 -34.7856 -34.7815 -34.7815 -34.7791 -34.7791 -20.5771 -20.5771 -20.5594 -20.5594 -7.3366 -7.3366 -7.2909 -7.2909 -5.5062 -5.5062 -5.3941 -5.3941 -5.2651 -5.2651 -5.1373 -5.1373 -0.1368 -0.1368 0.1268 0.1268 4.2959 4.2959 4.3556 4.3556 5.9359 5.9359 6.2380 6.2380 6.5465 6.5465 6.5922 6.5922 8.2460 8.2460 8.2943 8.2943 9.7408 9.7408 9.8769 9.8769 10.2645 10.2645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 8811 PWs) bands (ev): -68.1305 -68.1305 -68.1304 -68.1304 -35.0714 -35.0714 -35.0708 -35.0708 -34.7875 -34.7875 -34.7870 -34.7870 -34.7795 -34.7795 -34.7787 -34.7787 -20.5663 -20.5663 -20.5595 -20.5595 -7.3377 -7.3377 -7.3195 -7.3195 -5.5049 -5.5049 -5.4003 -5.4003 -5.3067 -5.3067 -5.1916 -5.1916 -0.0958 -0.0958 0.0376 0.0376 4.3941 4.3941 4.4477 4.4477 5.9255 5.9255 6.1755 6.1755 6.3279 6.3279 6.3590 6.3590 7.9764 7.9764 8.3839 8.3839 9.0219 9.0219 9.0428 9.0428 11.4564 11.4564 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1953 ( 8795 PWs) bands (ev): -68.1305 -68.1305 -68.1304 -68.1304 -35.0714 -35.0714 -35.0708 -35.0708 -34.7875 -34.7875 -34.7870 -34.7870 -34.7795 -34.7795 -34.7787 -34.7787 -20.5663 -20.5663 -20.5595 -20.5595 -7.3375 -7.3375 -7.3204 -7.3204 -5.5077 -5.5077 -5.3935 -5.3935 -5.3162 -5.3162 -5.1924 -5.1924 -0.0248 -0.0248 0.0702 0.0702 4.2090 4.2090 4.4144 4.4144 5.6060 5.6060 5.9713 5.9713 6.2864 6.2864 6.3592 6.3592 8.2433 8.2433 8.3923 8.3923 9.9086 9.9086 10.1373 10.1373 10.4397 10.4397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7931 ev ! total energy = -402.83351620 Ry Harris-Foulkes estimate = -402.83351620 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -255.68194532 Ry hartree contribution = 136.11106827 Ry xc contribution = -89.14041859 Ry ewald contribution = -194.12216701 Ry smearing contrib. (-TS) = -0.00005354 Ry convergence has been achieved in 10 iterations Writing output data file BaMgGe.save init_run : 1.01s CPU 1.13s WALL ( 1 calls) electrons : 26.91s CPU 28.07s WALL ( 1 calls) Called by init_run: wfcinit : 0.59s CPU 0.64s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 21.80s CPU 22.09s WALL ( 11 calls) sum_band : 4.13s CPU 4.54s WALL ( 11 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.07s WALL ( 11 calls) newd : 0.87s CPU 1.32s WALL ( 11 calls) mix_rho : 0.05s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 276 calls) cegterg : 20.84s CPU 21.09s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.35s CPU 0.35s WALL ( 132 calls) addusdens : 0.62s CPU 1.01s WALL ( 11 calls) Called by *egterg: h_psi : 14.57s CPU 14.75s WALL ( 611 calls) s_psi : 0.60s CPU 0.61s WALL ( 611 calls) g_psi : 0.04s CPU 0.04s WALL ( 467 calls) cdiaghg : 3.68s CPU 3.73s WALL ( 587 calls) cegterg:over : 0.81s CPU 0.74s WALL ( 467 calls) cegterg:upda : 0.71s CPU 0.72s WALL ( 467 calls) cegterg:last : 0.21s CPU 0.25s WALL ( 132 calls) cdiaghg:chol : 0.26s CPU 0.22s WALL ( 587 calls) cdiaghg:inve : 0.08s CPU 0.14s WALL ( 587 calls) cdiaghg:para : 0.20s CPU 0.22s WALL ( 1174 calls) Called by h_psi: h_psi:vloc : 13.09s CPU 13.29s WALL ( 611 calls) h_psi:vnl : 1.41s CPU 1.39s WALL ( 611 calls) add_vuspsi : 0.68s CPU 0.66s WALL ( 611 calls) General routines calbec : 0.98s CPU 0.98s WALL ( 743 calls) fft : 0.18s CPU 0.17s WALL ( 335 calls) ffts : 0.04s CPU 0.03s WALL ( 88 calls) fftw : 14.79s CPU 14.87s WALL ( 94904 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 5.09s CPU 4.98s WALL ( 95327 calls) PWSCF : 30.52s CPU 32.62s WALL This run was terminated on: 14:17:54 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=