Program PWSCF v.5.1.1 starts on 17Oct2015 at 18:59:51 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 16 5 2550 624 97 Max 43 17 6 2557 647 105 Sum 2053 805 241 122539 30645 4807 bravais-lattice index = 14 lattice parameter (alat) = 8.3337 a.u. unit-cell volume = 830.6891 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 8.333692 celldm(2)= 1.000000 celldm(3)= 1.657279 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 1.657279 ) 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 0.603399 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 Au read from file: /home/autes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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. # 3 for Y read from file: /home/autes/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) Au 11.00 196.96660 Au( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8286395 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8286395 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8286395 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8286395 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8286395 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8286395 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E C2 2C3 -2C3 2C6 -2C6 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 0.00 1.00 -1.00 1.73 -1.73 0.00 0.00 G_8 2.00 -2.00 0.00 1.00 -1.00 -1.73 1.73 0.00 0.00 G_9 2.00 -2.00 0.00 -2.00 2.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 C2 -C2 2 -2 2C6 3 4 2C3 5 6 3s_v-3s_v 7 -7 9 10 -10 -9 3s_d-3s_d 8 -8 12 -11 11 -12 -E -1 -2C6 -3 -4 -2C3 -5 -6 Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2011329), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2011329), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2011329), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2011329), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2011329), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2011329), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2011329), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 122539 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 30645 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 174, 62) NL pseudopotentials 0.22 Mb ( 87, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2553) G-vector shells 0.01 Mb ( 1174) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 174, 248) Each subspace H/S matrix 0.94 Mb ( 248, 248) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 51.99024, renormalised to 52.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 79.1 secs per-process dynamical memory: 46.9 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 87.8 secs total energy = -361.03608858 Ry Harris-Foulkes estimate = -361.28318903 Ry estimated scf accuracy < 0.57747239 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.5 total cpu time spent up to now is 93.7 secs total energy = -361.15508037 Ry Harris-Foulkes estimate = -361.16393455 Ry estimated scf accuracy < 0.03980075 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.65E-05, avg # of iterations = 4.4 total cpu time spent up to now is 100.2 secs total energy = -361.15758884 Ry Harris-Foulkes estimate = -361.16215294 Ry estimated scf accuracy < 0.01514496 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 3.9 total cpu time spent up to now is 105.6 secs total energy = -361.15908813 Ry Harris-Foulkes estimate = -361.15956121 Ry estimated scf accuracy < 0.00129516 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.49E-06, avg # of iterations = 5.4 total cpu time spent up to now is 114.2 secs total energy = -361.15955645 Ry Harris-Foulkes estimate = -361.15968482 Ry estimated scf accuracy < 0.00053912 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.04E-06, avg # of iterations = 1.9 total cpu time spent up to now is 118.3 secs total energy = -361.15957260 Ry Harris-Foulkes estimate = -361.15959678 Ry estimated scf accuracy < 0.00010966 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.11E-07, avg # of iterations = 3.1 total cpu time spent up to now is 123.9 secs total energy = -361.15959185 Ry Harris-Foulkes estimate = -361.15959794 Ry estimated scf accuracy < 0.00001142 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.20E-08, avg # of iterations = 3.9 total cpu time spent up to now is 130.4 secs total energy = -361.15959539 Ry Harris-Foulkes estimate = -361.15959528 Ry estimated scf accuracy < 0.00000050 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.68E-10, avg # of iterations = 4.0 total cpu time spent up to now is 136.7 secs total energy = -361.15959563 Ry Harris-Foulkes estimate = -361.15959562 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.64E-10, avg # of iterations = 2.1 total cpu time spent up to now is 141.7 secs total energy = -361.15959571 Ry Harris-Foulkes estimate = -361.15959567 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.44E-11, avg # of iterations = 4.0 total cpu time spent up to now is 148.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3851 PWs) bands (ev): -30.5093 -30.5093 -30.4906 -30.4906 -11.5569 -11.5569 -11.4823 -11.4823 -10.2041 -10.2041 -10.0711 -10.0711 -10.0367 -10.0367 -10.0126 -10.0126 1.6213 1.6213 2.8565 2.8565 5.5987 5.5987 5.8825 5.8825 6.1134 6.1134 6.5503 6.5503 6.8281 6.8281 6.9775 6.9775 7.2861 7.2861 7.3672 7.3672 7.4507 7.4507 7.9755 7.9755 8.4861 8.4861 11.0485 11.0485 11.2645 11.2645 12.3090 12.3090 13.0586 13.0586 13.1482 13.1482 13.3852 13.3852 13.4171 13.4171 13.5651 13.5651 13.6579 13.6579 14.0456 14.0456 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2011 ( 3826 PWs) bands (ev): -30.5046 -30.5046 -30.4953 -30.4953 -11.5357 -11.5357 -11.4985 -11.4985 -10.1607 -10.1607 -10.0650 -10.0650 -10.0625 -10.0625 -10.0453 -10.0453 1.8891 1.8891 2.4994 2.4994 5.6687 5.6687 5.8106 5.8106 6.1674 6.1674 6.3625 6.3625 6.7121 6.7121 6.8847 6.8847 7.4402 7.4402 7.4464 7.4464 7.4913 7.4913 7.7885 7.7885 9.4865 9.4865 11.4070 11.4070 11.5125 11.5125 11.7177 11.7177 12.5341 12.5341 12.7146 12.7146 12.8063 12.8063 13.0227 13.0227 13.7604 13.7604 13.8329 13.8329 14.2994 14.2994 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 0.8443 0.8443 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 3831 PWs) bands (ev): -30.5084 -30.5084 -30.4900 -30.4899 -11.5601 -11.5586 -11.4901 -11.4876 -10.2056 -10.2026 -10.0859 -10.0853 -10.0478 -10.0477 -10.0171 -10.0140 1.9119 1.9149 2.8984 2.9031 5.7257 5.7279 5.8541 5.8777 6.1230 6.2032 6.4403 6.6929 6.7797 6.8168 6.9357 7.0120 7.3726 7.4133 7.4175 7.4490 7.5116 7.5290 8.1297 8.2093 8.3713 8.5871 9.9483 10.0584 11.0607 11.0803 11.2390 11.3105 11.8943 12.0773 12.1535 12.2786 12.8625 12.9113 13.7285 13.7492 14.0940 14.0985 14.3191 14.3514 14.7398 14.7636 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2011 ( 3824 PWs) bands (ev): -30.5038 -30.5038 -30.4946 -30.4945 -11.5402 -11.5384 -11.5052 -11.5030 -10.1633 -10.1600 -10.0806 -10.0778 -10.0644 -10.0637 -10.0570 -10.0568 2.1407 2.1438 2.6347 2.6386 5.7346 5.7418 5.8055 5.8171 6.1492 6.2448 6.2622 6.4189 6.7881 6.8018 6.8836 6.9094 7.3613 7.3910 7.4486 7.5162 7.6320 7.6518 7.9079 7.9415 9.3680 9.5015 10.2818 10.4420 10.6761 10.6929 11.3943 11.4148 11.6955 11.8317 12.0031 12.0344 13.0192 13.0686 13.6512 13.6571 14.0680 14.0855 14.1878 14.2452 14.3708 14.3846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 3821 PWs) bands (ev): -30.5067 -30.5066 -30.4886 -30.4885 -11.5654 -11.5638 -11.5033 -11.5009 -10.2064 -10.2032 -10.1158 -10.1146 -10.0691 -10.0688 -10.0209 -10.0185 2.6150 2.6244 3.0220 3.0254 5.7837 5.8838 5.9771 6.0514 6.1521 6.3455 6.3517 6.6726 6.8371 6.8773 7.0587 7.0792 7.3728 7.4589 7.5107 7.5979 7.6758 7.7482 8.0287 8.0448 8.4031 8.7005 9.1770 9.2113 9.5400 9.6762 10.6274 10.7108 11.0364 11.0708 11.2750 11.4780 12.7479 12.7644 13.3633 13.4405 14.5954 14.6329 14.6520 14.7034 14.9922 15.0586 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3195 0.1223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2011 ( 3824 PWs) bands (ev): -30.5022 -30.5021 -30.4931 -30.4931 -11.5476 -11.5457 -11.5166 -11.5143 -10.1665 -10.1628 -10.1098 -10.1072 -10.0789 -10.0783 -10.0655 -10.0647 2.7338 2.7425 2.9411 2.9468 5.7964 5.8657 5.8946 5.9497 6.1724 6.2544 6.3785 6.5320 6.8684 6.8992 6.9355 6.9592 7.3846 7.4722 7.5245 7.5859 7.8101 7.8782 8.0485 8.0748 8.4583 8.5321 8.9063 8.9466 10.3241 10.4442 10.7333 10.8154 10.9480 10.9784 11.5258 11.6124 12.8331 12.8669 13.1486 13.2518 14.5208 14.5664 14.6489 14.6506 14.9671 14.9671 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 0.0009 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3834 PWs) bands (ev): -30.5058 -30.5058 -30.4879 -30.4879 -11.5674 -11.5674 -11.5088 -11.5088 -10.2055 -10.2055 -10.1300 -10.1300 -10.0790 -10.0790 -10.0214 -10.0214 3.0450 3.0450 3.1435 3.1435 5.8687 5.8687 6.0459 6.0459 6.4129 6.4129 6.4676 6.4676 6.6347 6.6347 7.2282 7.2282 7.5412 7.5412 7.6565 7.6565 7.8552 7.8552 7.8852 7.8852 8.1245 8.1245 8.4520 8.4520 10.0737 10.0737 10.1797 10.1797 10.8171 10.8171 10.9639 10.9639 12.7477 12.7477 13.0890 13.0890 14.6683 14.6683 14.9665 14.9665 15.1290 15.1290 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 0.3224 0.3224 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2011 ( 3808 PWs) bands (ev): -30.5013 -30.5013 -30.4924 -30.4924 -11.5505 -11.5505 -11.5212 -11.5212 -10.1670 -10.1670 -10.1228 -10.1228 -10.0882 -10.0882 -10.0656 -10.0656 3.0877 3.0877 3.1374 3.1374 5.9337 5.9337 6.0083 6.0083 6.4394 6.4394 6.5053 6.5053 6.6479 6.6479 6.9468 6.9468 7.5211 7.5211 7.5612 7.5612 7.9039 7.9039 7.9942 7.9942 8.0955 8.0955 8.2272 8.2272 10.2533 10.2533 10.6135 10.6135 10.8035 10.8035 11.2674 11.2674 12.9985 12.9985 13.0705 13.0705 14.7666 14.7666 14.8907 14.8907 15.0286 15.0286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 3813 PWs) bands (ev): -30.5071 -30.5070 -30.4889 -30.4889 -11.5641 -11.5623 -11.5001 -11.4973 -10.2061 -10.2025 -10.1075 -10.1069 -10.0644 -10.0636 -10.0211 -10.0180 2.4124 2.4195 2.9917 2.9982 5.8060 5.8357 5.9263 5.9855 6.1579 6.2964 6.3598 6.6704 6.9102 6.9204 6.9841 7.0175 7.4109 7.4260 7.4953 7.5577 7.6076 7.6828 8.0709 8.1565 8.5420 8.8493 9.4516 9.5186 9.6454 9.7028 10.3464 10.3743 11.2762 11.3226 11.7663 11.9581 12.9049 12.9337 13.6320 13.6654 14.1799 14.1988 14.5529 14.6026 15.0793 15.1526 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2011 ( 3835 PWs) bands (ev): -30.5026 -30.5025 -30.4935 -30.4934 -11.5458 -11.5437 -11.5138 -11.5112 -10.1653 -10.1612 -10.1010 -10.0987 -10.0743 -10.0735 -10.0671 -10.0657 2.5671 2.5741 2.8614 2.8683 5.7880 5.8050 5.8981 5.9113 6.1420 6.1974 6.3557 6.4676 6.8841 6.9198 6.9567 6.9735 7.4028 7.4146 7.4832 7.5409 7.7898 7.8070 8.0324 8.0482 8.8627 8.8744 9.3268 9.3508 10.1314 10.2859 10.5610 10.6266 11.1981 11.2757 11.6805 11.7457 13.1073 13.1577 13.6729 13.6902 13.7779 13.7929 14.6158 14.6524 14.7294 14.7385 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 3810 PWs) bands (ev): -30.5058 -30.5057 -30.4879 -30.4879 -11.5678 -11.5669 -11.5092 -11.5078 -10.2053 -10.2034 -10.1285 -10.1278 -10.0807 -10.0795 -10.0246 -10.0229 3.0226 3.0330 3.1373 3.1411 5.8943 5.9652 6.0743 6.1520 6.2716 6.3527 6.4401 6.6674 6.7075 6.8465 7.0762 7.0996 7.3966 7.5074 7.5608 7.6921 7.7366 7.8574 7.9564 7.9826 8.2124 8.3284 8.4557 8.5546 9.5589 9.5820 10.0847 10.3042 10.5996 10.6348 11.0740 11.2345 13.1556 13.1720 13.4387 13.4719 14.3502 14.3651 14.6764 14.7403 15.0483 15.0991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2011 ( 3810 PWs) bands (ev): -30.5013 -30.5013 -30.4924 -30.4923 -11.5510 -11.5500 -11.5215 -11.5203 -10.1658 -10.1638 -10.1197 -10.1190 -10.0907 -10.0897 -10.0705 -10.0692 3.0706 3.0789 3.1325 3.1369 5.9332 5.9740 6.0728 6.1057 6.2160 6.2575 6.4787 6.5834 6.7988 6.8481 6.8962 7.0335 7.4088 7.4576 7.5914 7.6430 7.8354 7.9167 7.9673 8.0293 8.1283 8.2627 8.3174 8.4047 9.8049 9.8415 10.1942 10.2623 10.8512 10.9783 11.3109 11.4013 13.0684 13.0967 13.2936 13.3227 14.3271 14.3625 14.8171 14.8484 15.1255 15.1499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 3792 PWs) bands (ev): -30.5053 -30.5053 -30.4875 -30.4875 -11.5687 -11.5687 -11.5115 -11.5115 -10.2033 -10.2033 -10.1343 -10.1327 -10.0872 -10.0855 -10.0273 -10.0273 3.2028 3.2028 3.2419 3.2465 6.1027 6.1027 6.2277 6.2539 6.2539 6.3225 6.6935 6.6935 6.7341 6.8586 6.8586 6.8833 7.4727 7.4727 7.5715 7.5715 7.7652 7.8441 7.8441 8.0342 8.1368 8.1368 8.4311 8.5908 8.6647 8.6647 10.5065 10.5065 10.5423 10.7814 10.7814 10.8736 13.7145 13.7145 13.7411 13.8161 13.8352 13.8352 14.5368 14.6705 14.6791 14.6791 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2011 ( 3816 PWs) bands (ev): -30.5009 -30.5009 -30.4920 -30.4920 -11.5525 -11.5525 -11.5233 -11.5233 -10.1632 -10.1632 -10.1235 -10.1220 -10.0980 -10.0964 -10.0750 -10.0750 3.2230 3.2230 3.2629 3.2652 6.1466 6.1466 6.2325 6.2325 6.2454 6.2920 6.5728 6.5728 6.6896 6.7601 6.8712 6.8712 7.3979 7.3979 7.6080 7.6080 7.7500 7.8487 7.9245 7.9245 8.0655 8.0655 8.5569 8.5997 9.0334 9.0334 9.9741 9.9741 10.9900 11.1583 11.1583 11.1844 13.3016 13.3264 13.3264 13.3295 14.1654 14.1654 14.9890 15.0105 15.0838 15.0839 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.7376 ev ! total energy = -361.15959577 Ry Harris-Foulkes estimate = -361.15959572 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.36147410 Ry hartree contribution = 48.93663306 Ry xc contribution = -112.85821765 Ry ewald contribution = -269.87642832 Ry smearing contrib. (-TS) = -0.00010876 Ry convergence has been achieved in 11 iterations Writing output data file YGeAu.save init_run : 7.41s CPU 28.22s WALL ( 1 calls) electrons : 65.20s CPU 69.67s WALL ( 1 calls) Called by init_run: wfcinit : 2.07s CPU 3.73s WALL ( 1 calls) potinit : 0.60s CPU 2.76s WALL ( 1 calls) Called by electrons: c_bands : 51.20s CPU 51.89s WALL ( 11 calls) sum_band : 8.25s CPU 9.31s WALL ( 11 calls) v_of_rho : 0.28s CPU 1.33s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.26s CPU 0.83s WALL ( 12 calls) newd : 4.98s CPU 5.37s WALL ( 12 calls) mix_rho : 0.36s CPU 1.71s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.12s WALL ( 322 calls) cegterg : 49.58s CPU 49.92s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.83s WALL ( 154 calls) addusdens : 1.86s CPU 1.86s WALL ( 11 calls) Called by *egterg: h_psi : 24.96s CPU 26.00s WALL ( 688 calls) s_psi : 3.17s CPU 3.28s WALL ( 688 calls) g_psi : 0.04s CPU 0.04s WALL ( 520 calls) cdiaghg : 14.77s CPU 15.45s WALL ( 674 calls) cegterg:over : 3.82s CPU 3.67s WALL ( 520 calls) cegterg:upda : 0.65s CPU 0.81s WALL ( 520 calls) cegterg:last : 0.31s CPU 0.36s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 19.11s CPU 19.41s WALL ( 688 calls) h_psi:vnl : 5.82s CPU 6.54s WALL ( 688 calls) add_vuspsi : 2.18s CPU 2.39s WALL ( 688 calls) General routines calbec : 4.87s CPU 5.20s WALL ( 842 calls) fft : 1.13s CPU 2.83s WALL ( 356 calls) ffts : 0.04s CPU 0.17s WALL ( 92 calls) fftw : 21.22s CPU 21.38s WALL ( 127368 calls) interpolate : 0.35s CPU 0.49s WALL ( 92 calls) Parallel routines fft_scatter : 14.69s CPU 14.79s WALL ( 127816 calls) PWSCF : 1m21.59s CPU 2m32.78s WALL This run was terminated on: 19: 2:20 17Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=