Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 20:59: 5 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 79 48 13 2657 1262 183 Max 80 49 14 2662 1283 188 Sum 5745 3521 973 191443 91607 13273 bravais-lattice index = 14 lattice parameter (alat) = 13.6710 a.u. unit-cell volume = 1494.7471 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 13.671034 celldm(2)= 1.000000 celldm(3)= 0.585011 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 0.585011 ) 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 1.709371 ) 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 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 PseudoPot. # 3 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mg 10.00 24.30500 Mg( 1.00) Y 11.00 88.90590 Y( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 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 = 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 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 = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -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 = 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3418742), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.6837484), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.3418742), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.6837484), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.3418742), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.6837484), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0888889 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.1777778 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.1777778 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0888889 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.1777778 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.1777778 Dense grid: 191443 G-vectors FFT dimensions: ( 90, 90, 54) Smooth grid: 91607 G-vectors FFT dimensions: ( 72, 72, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 328, 96) NL pseudopotentials 0.55 Mb ( 164, 220) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2662) G-vector shells 0.01 Mb ( 1322) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 328, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 0.64 Mb ( 220, 2, 96) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 79.97907, renormalised to 80.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 54.9 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.64E-04, avg # of iterations = 3.1 total cpu time spent up to now is 14.3 secs total energy = -635.14074269 Ry Harris-Foulkes estimate = -635.26355903 Ry estimated scf accuracy < 0.20439521 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-04, avg # of iterations = 4.0 total cpu time spent up to now is 20.2 secs total energy = -635.17484255 Ry Harris-Foulkes estimate = -635.23895853 Ry estimated scf accuracy < 0.11774189 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 2.4 total cpu time spent up to now is 24.9 secs total energy = -635.20427921 Ry Harris-Foulkes estimate = -635.20609515 Ry estimated scf accuracy < 0.00478392 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-06, avg # of iterations = 8.1 total cpu time spent up to now is 32.5 secs total energy = -635.20525792 Ry Harris-Foulkes estimate = -635.20536864 Ry estimated scf accuracy < 0.00027419 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-07, avg # of iterations = 4.4 total cpu time spent up to now is 38.5 secs total energy = -635.20532008 Ry Harris-Foulkes estimate = -635.20534332 Ry estimated scf accuracy < 0.00004297 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-08, avg # of iterations = 3.0 total cpu time spent up to now is 43.5 secs total energy = -635.20533109 Ry Harris-Foulkes estimate = -635.20533120 Ry estimated scf accuracy < 0.00000058 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.25E-10, avg # of iterations = 3.7 total cpu time spent up to now is 49.9 secs total energy = -635.20533145 Ry Harris-Foulkes estimate = -635.20533144 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-11, avg # of iterations = 3.1 total cpu time spent up to now is 55.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11495 PWs) bands (ev): -66.1441 -66.1441 -66.1441 -66.1441 -33.0850 -33.0850 -33.0840 -33.0840 -32.9631 -32.9631 -32.9423 -32.9423 -32.9402 -32.9402 -32.9384 -32.9384 -32.8011 -32.8011 -32.7995 -32.7995 -32.7910 -32.7910 -32.7905 -32.7905 -13.9995 -13.9995 -13.9987 -13.9987 -13.9833 -13.9833 -13.9089 -13.9089 -12.6504 -12.6504 -12.6081 -12.6081 -12.5891 -12.5891 -12.5530 -12.5530 -12.5199 -12.5199 -12.5098 -12.5098 -12.4715 -12.4715 -12.3956 -12.3956 -0.8850 -0.8850 0.4034 0.4034 2.0181 2.0181 2.0457 2.0457 5.6090 5.6090 5.8072 5.8072 6.0297 6.0297 6.1968 6.1968 6.2368 6.2368 7.1851 7.1851 8.5438 8.5438 8.7175 8.7175 8.9509 8.9509 8.9780 8.9780 9.0783 9.0783 9.6377 9.6377 9.6386 9.6386 10.0480 10.0480 10.1086 10.1086 10.7347 10.7347 11.3561 11.3561 11.9300 11.9300 12.0466 12.0467 12.0861 12.0861 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3419 ( 11459 PWs) bands (ev): -66.1441 -66.1441 -66.1441 -66.1441 -33.0847 -33.0847 -33.0842 -33.0842 -32.9621 -32.9621 -32.9408 -32.9408 -32.9394 -32.9394 -32.9374 -32.9374 -32.8010 -32.8010 -32.8000 -32.8000 -32.7909 -32.7909 -32.7907 -32.7907 -14.0041 -14.0041 -14.0027 -14.0027 -13.9885 -13.9885 -13.9199 -13.9199 -12.6549 -12.6549 -12.6060 -12.6060 -12.5945 -12.5945 -12.5715 -12.5715 -12.5306 -12.5306 -12.5279 -12.5279 -12.4799 -12.4799 -12.3933 -12.3933 -0.6006 -0.6006 0.3222 0.3222 2.1478 2.1478 2.1679 2.1679 5.5541 5.5541 5.7728 5.7728 6.3247 6.3247 6.3308 6.3308 6.3552 6.3552 6.7837 6.7837 7.2753 7.2753 8.2957 8.2957 8.3257 8.3257 8.9907 8.9907 9.2932 9.2932 9.5489 9.5489 10.3087 10.3087 10.3384 10.3384 10.6139 10.6139 10.9776 10.9776 11.6933 11.6933 11.7503 11.7503 11.9716 11.9716 12.1034 12.1034 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5821 0.5821 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6837 ( 11440 PWs) bands (ev): -66.1441 -66.1441 -66.1441 -66.1441 -33.0846 -33.0846 -33.0842 -33.0842 -32.9606 -32.9606 -32.9383 -32.9383 -32.9381 -32.9381 -32.9357 -32.9357 -32.8010 -32.8010 -32.8009 -32.8009 -32.7913 -32.7913 -32.7903 -32.7903 -14.0120 -14.0120 -14.0098 -14.0098 -13.9974 -13.9974 -13.9384 -13.9384 -12.6649 -12.6649 -12.6115 -12.6115 -12.6092 -12.6092 -12.6005 -12.6005 -12.5549 -12.5549 -12.5326 -12.5326 -12.4897 -12.4897 -12.3894 -12.3894 -0.0437 -0.0437 0.1871 0.1871 2.3508 2.3508 2.3546 2.3546 5.0316 5.0316 5.4526 5.4526 6.0522 6.0522 6.7422 6.7422 6.7624 6.7624 7.0272 7.0272 7.3671 7.3671 7.5329 7.5329 7.5773 7.5773 8.5998 8.5998 9.1260 9.1260 9.8365 9.8365 10.6452 10.6452 10.7003 10.7003 10.9110 10.9111 10.9676 10.9676 11.0964 11.0964 11.1483 11.1483 11.9296 11.9296 12.1959 12.1961 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 11416 PWs) bands (ev): -66.1441 -66.1441 -66.1441 -66.1441 -33.0847 -33.0847 -33.0842 -33.0842 -32.9586 -32.9586 -32.9487 -32.9487 -32.9395 -32.9395 -32.9372 -32.9372 -32.8006 -32.8006 -32.7999 -32.7999 -32.7909 -32.7909 -32.7906 -32.7906 -14.0051 -14.0051 -13.9959 -13.9959 -13.9617 -13.9617 -13.9247 -13.9247 -12.6435 -12.6435 -12.6148 -12.6148 -12.5711 -12.5711 -12.5351 -12.5351 -12.5306 -12.5306 -12.4973 -12.4973 -12.4806 -12.4806 -12.4299 -12.4299 -0.6341 -0.6341 -0.0192 -0.0192 2.1425 2.1425 2.1761 2.1761 4.9395 4.9395 4.9486 4.9486 6.3900 6.3900 7.4078 7.4078 7.5656 7.5656 7.6902 7.6902 7.9601 7.9601 8.0517 8.0517 8.8409 8.8409 8.9856 8.9856 9.1065 9.1065 9.1284 9.1284 9.2872 9.2872 9.7031 9.7031 10.6389 10.6389 11.3836 11.3836 11.6515 11.6515 11.7340 11.7340 11.9194 11.9194 11.9975 11.9975 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6841 0.6841 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 0.3333 0.3419 ( 11411 PWs) bands (ev): -66.1441 -66.1441 -66.1441 -66.1441 -33.0846 -33.0846 -33.0843 -33.0843 -32.9576 -32.9576 -32.9475 -32.9475 -32.9384 -32.9384 -32.9361 -32.9361 -32.8008 -32.8008 -32.8003 -32.8003 -32.7908 -32.7908 -32.7907 -32.7907 -14.0091 -14.0091 -14.0003 -14.0003 -13.9684 -13.9684 -13.9343 -13.9343 -12.6463 -12.6463 -12.6159 -12.6159 -12.5836 -12.5836 -12.5543 -12.5543 -12.5443 -12.5443 -12.5074 -12.5074 -12.4847 -12.4847 -12.4277 -12.4277 -0.3992 -0.3992 0.0573 0.0573 2.1759 2.1759 2.1934 2.1934 5.1602 5.1602 5.2481 5.2481 6.4711 6.4711 6.8484 6.8484 7.0679 7.0679 7.5426 7.5426 7.6496 7.6496 8.0123 8.0123 8.2737 8.2737 8.2843 8.2843 9.0571 9.0571 9.2587 9.2587 10.0387 10.0387 10.1154 10.1154 10.6907 10.6907 10.9573 10.9573 11.2179 11.2179 11.5099 11.5099 12.0942 12.0942 12.3840 12.3841 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9463 0.9463 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 0.0000 0.0000 k = 0.0000 0.3333 0.6837 ( 11443 PWs) bands (ev): -66.1441 -66.1441 -66.1441 -66.1441 -33.0845 -33.0845 -33.0843 -33.0843 -32.9560 -32.9560 -32.9457 -32.9457 -32.9366 -32.9366 -32.9344 -32.9344 -32.8010 -32.8010 -32.8009 -32.8009 -32.7910 -32.7910 -32.7905 -32.7905 -14.0160 -14.0160 -14.0080 -14.0080 -13.9800 -13.9800 -13.9505 -13.9505 -12.6548 -12.6548 -12.6247 -12.6247 -12.6075 -12.6075 -12.5870 -12.5870 -12.5569 -12.5569 -12.5179 -12.5179 -12.4860 -12.4860 -12.4236 -12.4236 0.0280 0.0280 0.1462 0.1462 2.2689 2.2689 2.2843 2.2843 5.3879 5.3879 5.7127 5.7127 5.8273 5.8273 6.3124 6.3124 6.8020 6.8020 7.2652 7.2652 7.6726 7.6726 7.7095 7.7095 7.9528 7.9528 8.5280 8.5280 8.7334 8.7334 8.7714 8.7714 10.5222 10.5222 10.5911 10.5911 10.7903 10.7903 10.8375 10.8375 11.2449 11.2449 11.3086 11.3086 11.7279 11.7279 12.0187 12.0187 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 11444 PWs) bands (ev): -66.1441 -66.1441 -66.1441 -66.1441 -33.0847 -33.0847 -33.0844 -33.0844 -32.9552 -32.9552 -32.9493 -32.9493 -32.9409 -32.9409 -32.9385 -32.9385 -32.8005 -32.8005 -32.8001 -32.8001 -32.7908 -32.7908 -32.7907 -32.7907 -13.9982 -13.9982 -13.9870 -13.9870 -13.9614 -13.9614 -13.9379 -13.9379 -12.6259 -12.6259 -12.5938 -12.5938 -12.5773 -12.5773 -12.5393 -12.5393 -12.5352 -12.5352 -12.5086 -12.5086 -12.4782 -12.4782 -12.4503 -12.4503 -0.4494 -0.4494 -0.1192 -0.1192 1.8572 1.8572 2.0608 2.0608 5.0464 5.0464 5.6462 5.6462 6.3862 6.3862 7.3410 7.3410 7.5111 7.5111 7.5868 7.5868 7.9297 7.9297 8.2541 8.2541 8.6736 8.6736 8.8436 8.8436 9.0022 9.0022 9.1473 9.1473 9.2592 9.2592 9.6198 9.6198 11.0137 11.0137 11.2006 11.2006 11.4429 11.4429 11.7524 11.7524 11.8087 11.8088 12.0578 12.0578 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9444 0.9444 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 = 0.3333 0.3333 0.3419 ( 11433 PWs) bands (ev): -66.1441 -66.1441 -66.1441 -66.1441 -33.0845 -33.0845 -33.0844 -33.0844 -32.9541 -32.9541 -32.9481 -32.9481 -32.9400 -32.9400 -32.9375 -32.9375 -32.8007 -32.8007 -32.8004 -32.8004 -32.7908 -32.7908 -32.7907 -32.7907 -14.0026 -14.0026 -13.9920 -13.9920 -13.9683 -13.9683 -13.9464 -13.9464 -12.6291 -12.6291 -12.5963 -12.5963 -12.5892 -12.5892 -12.5591 -12.5591 -12.5473 -12.5473 -12.5173 -12.5173 -12.4815 -12.4815 -12.4499 -12.4499 -0.2570 -0.2570 -0.0160 -0.0160 1.9807 1.9807 2.0954 2.0954 5.3094 5.3094 5.8357 5.8357 6.2621 6.2621 6.9418 6.9418 7.2610 7.2610 7.3028 7.3028 7.6259 7.6259 8.0832 8.0832 8.1882 8.1882 8.3395 8.3395 8.7836 8.7836 9.2509 9.2509 9.7308 9.7308 10.3003 10.3003 10.4408 10.4408 11.0318 11.0318 11.3535 11.3535 11.4508 11.4508 11.7695 11.7695 12.0787 12.0787 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9689 0.9689 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 0.0000 0.0000 k = 0.3333 0.3333 0.6837 ( 11437 PWs) bands (ev): -66.1441 -66.1441 -66.1441 -66.1441 -33.0845 -33.0845 -33.0844 -33.0844 -32.9524 -32.9524 -32.9462 -32.9462 -32.9384 -32.9384 -32.9358 -32.9358 -32.8009 -32.8009 -32.8009 -32.8009 -32.7909 -32.7909 -32.7906 -32.7906 -14.0101 -14.0101 -14.0005 -14.0005 -13.9800 -13.9800 -13.9609 -13.9609 -12.6392 -12.6392 -12.6148 -12.6148 -12.6072 -12.6072 -12.5910 -12.5910 -12.5562 -12.5562 -12.5259 -12.5259 -12.4823 -12.4823 -12.4472 -12.4472 0.0764 0.0764 0.1374 0.1374 2.1802 2.1802 2.1968 2.1968 5.6821 5.6821 5.8995 5.8995 6.1998 6.1998 6.3866 6.3866 6.8616 6.8616 7.1893 7.1893 7.4727 7.4727 7.5500 7.5500 7.7316 7.7316 8.1911 8.1911 8.5089 8.5089 8.7411 8.7411 10.3061 10.3061 10.6447 10.6447 10.7654 10.7654 11.0701 11.0701 11.1447 11.1447 11.2149 11.2149 11.3175 11.3175 11.8010 11.8010 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 9.2977 ev ! total energy = -635.20533146 Ry Harris-Foulkes estimate = -635.20533146 Ry estimated scf accuracy < 8.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -277.71050845 Ry hartree contribution = 158.11143512 Ry xc contribution = -133.74599888 Ry ewald contribution = -381.85992611 Ry smearing contrib. (-TS) = -0.00033314 Ry convergence has been achieved in 8 iterations Writing output data file Y2MgGe2.save init_run : 2.86s CPU 2.97s WALL ( 1 calls) electrons : 49.74s CPU 50.71s WALL ( 1 calls) Called by init_run: wfcinit : 2.31s CPU 2.35s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 42.61s CPU 43.02s WALL ( 9 calls) sum_band : 6.31s CPU 6.37s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.08s WALL ( 9 calls) newd : 0.68s CPU 0.71s WALL ( 9 calls) mix_rho : 0.06s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 171 calls) cegterg : 41.96s CPU 42.30s WALL ( 81 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.44s WALL ( 81 calls) addusdens : 0.46s CPU 0.47s WALL ( 9 calls) Called by *egterg: h_psi : 27.73s CPU 28.06s WALL ( 400 calls) s_psi : 0.92s CPU 0.92s WALL ( 400 calls) g_psi : 0.02s CPU 0.02s WALL ( 310 calls) cdiaghg : 12.13s CPU 12.13s WALL ( 382 calls) cegterg:over : 1.30s CPU 1.34s WALL ( 310 calls) cegterg:upda : 0.83s CPU 0.81s WALL ( 310 calls) cegterg:last : 0.32s CPU 0.32s WALL ( 81 calls) cdiaghg:chol : 0.49s CPU 0.45s WALL ( 382 calls) cdiaghg:inve : 0.32s CPU 0.34s WALL ( 382 calls) cdiaghg:para : 0.98s CPU 1.03s WALL ( 764 calls) Called by h_psi: h_psi:vloc : 25.46s CPU 25.83s WALL ( 400 calls) h_psi:vnl : 2.21s CPU 2.19s WALL ( 400 calls) add_vuspsi : 1.05s CPU 1.05s WALL ( 400 calls) General routines calbec : 1.58s CPU 1.55s WALL ( 481 calls) fft : 0.26s CPU 0.23s WALL ( 273 calls) ffts : 0.04s CPU 0.04s WALL ( 72 calls) fftw : 29.40s CPU 29.73s WALL ( 99800 calls) interpolate : 0.10s CPU 0.10s WALL ( 72 calls) Parallel routines fft_scatter : 21.78s CPU 21.92s WALL ( 100145 calls) PWSCF : 57.45s CPU 59.41s WALL This run was terminated on: 21: 0: 5 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=