Program PWSCF v.5.1.1 starts on 19Oct2015 at 1:56:38 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 2546 628 97 Max 43 17 6 2553 651 105 Sum 2029 805 241 122311 30621 4807 bravais-lattice index = 14 lattice parameter (alat) = 8.3299 a.u. unit-cell volume = 829.7541 (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)= 8.329912 celldm(2)= 1.000000 celldm(3)= 1.657668 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 1.657668 ) 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 0.603257 ) 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 ) ( -0.8288339 ) 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 ) ( -0.8288339 ) 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 ) ( -0.8288339 ) 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 ) ( -0.8288339 ) 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 ) ( -0.8288339 ) 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 ) ( -0.8288339 ) 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 0.2010857), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2010857), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2010857), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2010857), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2010857), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2010857), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2010857), 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: 122311 G-vectors FFT dimensions: ( 60, 60, 96) Smooth grid: 30621 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 176, 62) NL pseudopotentials 0.22 Mb ( 88, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2548) G-vector shells 0.01 Mb ( 1236) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.67 Mb ( 176, 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 44.6 secs per-process dynamical memory: 47.1 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 52.1 secs total energy = -361.03606332 Ry Harris-Foulkes estimate = -361.28360485 Ry estimated scf accuracy < 0.57847806 Ry iteration # 2 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 2.7 total cpu time spent up to now is 58.1 secs total energy = -361.15482587 Ry Harris-Foulkes estimate = -361.16370032 Ry estimated scf accuracy < 0.03985495 Ry iteration # 3 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.66E-05, avg # of iterations = 4.4 total cpu time spent up to now is 64.5 secs total energy = -361.15734534 Ry Harris-Foulkes estimate = -361.16189200 Ry estimated scf accuracy < 0.01512145 Ry iteration # 4 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.91E-05, avg # of iterations = 3.0 total cpu time spent up to now is 69.6 secs total energy = -361.15884307 Ry Harris-Foulkes estimate = -361.15929900 Ry estimated scf accuracy < 0.00128775 Ry iteration # 5 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 5.6 total cpu time spent up to now is 78.5 secs total energy = -361.15931023 Ry Harris-Foulkes estimate = -361.15943581 Ry estimated scf accuracy < 0.00052043 Ry iteration # 6 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-06, avg # of iterations = 1.9 total cpu time spent up to now is 82.6 secs total energy = -361.15932624 Ry Harris-Foulkes estimate = -361.15934944 Ry estimated scf accuracy < 0.00010657 Ry iteration # 7 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-07, avg # of iterations = 3.1 total cpu time spent up to now is 88.1 secs total energy = -361.15934471 Ry Harris-Foulkes estimate = -361.15935054 Ry estimated scf accuracy < 0.00001080 Ry iteration # 8 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.08E-08, avg # of iterations = 3.8 total cpu time spent up to now is 94.3 secs total energy = -361.15934813 Ry Harris-Foulkes estimate = -361.15934811 Ry estimated scf accuracy < 0.00000061 Ry iteration # 9 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.18E-09, avg # of iterations = 4.0 total cpu time spent up to now is 100.9 secs total energy = -361.15934840 Ry Harris-Foulkes estimate = -361.15934843 Ry estimated scf accuracy < 0.00000028 Ry iteration # 10 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.47E-10, avg # of iterations = 2.1 total cpu time spent up to now is 105.7 secs total energy = -361.15934850 Ry Harris-Foulkes estimate = -361.15934846 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 42.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.53E-11, avg # of iterations = 4.0 total cpu time spent up to now is 112.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3851 PWs) bands (ev): -30.4882 -30.4882 -30.4694 -30.4694 -11.5365 -11.5365 -11.4616 -11.4616 -10.1840 -10.1840 -10.0506 -10.0506 -10.0161 -10.0161 -9.9920 -9.9920 1.6317 1.6317 2.8684 2.8684 5.6099 5.6099 5.8945 5.8945 6.1253 6.1253 6.5612 6.5612 6.8415 6.8415 6.9890 6.9890 7.2988 7.2988 7.3793 7.3793 7.4625 7.4625 7.9888 7.9888 8.5000 8.5000 11.0645 11.0645 11.2810 11.2810 12.3273 12.3273 13.0817 13.0817 13.1687 13.1687 13.4023 13.4023 13.4356 13.4356 13.5832 13.5832 13.6779 13.6779 14.0680 14.0680 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): -30.4835 -30.4835 -30.4741 -30.4741 -11.5153 -11.5153 -11.4779 -11.4779 -10.1406 -10.1406 -10.0446 -10.0446 -10.0420 -10.0420 -10.0248 -10.0248 1.8998 1.8998 2.5109 2.5109 5.6801 5.6801 5.8224 5.8224 6.1795 6.1795 6.3749 6.3749 6.7233 6.7233 6.8961 6.8961 7.4522 7.4522 7.4591 7.4591 7.5036 7.5036 7.8014 7.8014 9.5018 9.5018 11.4246 11.4246 11.5292 11.5292 11.7348 11.7348 12.5523 12.5523 12.7325 12.7325 12.8262 12.8262 13.0448 13.0448 13.7800 13.7800 13.8526 13.8526 14.3185 14.3185 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 0.8535 0.8535 0.0059 0.0059 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): -30.4873 -30.4872 -30.4688 -30.4687 -11.5398 -11.5382 -11.4695 -11.4670 -10.1856 -10.1826 -10.0654 -10.0649 -10.0273 -10.0272 -9.9965 -9.9934 1.9228 1.9258 2.9101 2.9149 5.7373 5.7395 5.8660 5.8896 6.1351 6.2155 6.4525 6.7047 6.7922 6.8285 6.9473 7.0239 7.3853 7.4255 7.4297 7.4619 7.5236 7.5412 8.1434 8.2231 8.3852 8.6010 9.9646 10.0751 11.0781 11.0972 11.2567 11.3290 11.9116 12.0951 12.1708 12.2957 12.8807 12.9297 13.7501 13.7713 14.1116 14.1163 14.3393 14.3706 14.7607 14.7853 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 ( 3818 PWs) bands (ev): -30.4827 -30.4826 -30.4734 -30.4733 -11.5198 -11.5179 -11.4847 -11.4824 -10.1432 -10.1399 -10.0602 -10.0574 -10.0440 -10.0432 -10.0365 -10.0363 2.1518 2.1549 2.6463 2.6502 5.7462 5.7534 5.8173 5.8289 6.1614 6.2571 6.2745 6.4314 6.7995 6.8135 6.8953 6.9210 7.3736 7.4033 7.4608 7.5290 7.6444 7.6642 7.9210 7.9547 9.3834 9.5170 10.2983 10.4594 10.6931 10.7109 11.4112 11.4318 11.7119 11.8492 12.0198 12.0518 13.0383 13.0878 13.6705 13.6762 14.0868 14.1042 14.2077 14.2654 14.3920 14.4062 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 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 ( 3817 PWs) bands (ev): -30.4855 -30.4855 -30.4674 -30.4673 -11.5451 -11.5434 -11.4828 -11.4803 -10.1864 -10.1831 -10.0956 -10.0944 -10.0487 -10.0484 -10.0003 -9.9980 2.6270 2.6365 3.0336 3.0370 5.7955 5.8958 5.9894 6.0635 6.1648 6.3581 6.3645 6.6854 6.8495 6.8901 7.0709 7.0915 7.3852 7.4716 7.5234 7.6105 7.6884 7.7608 8.0419 8.0582 8.4181 8.7162 9.1929 9.2274 9.5549 9.6913 10.6430 10.7265 11.0537 11.0883 11.2910 11.4943 12.7667 12.7832 13.3807 13.4578 14.6158 14.6527 14.6716 14.7233 15.0138 15.0800 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 0.3211 0.1230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2011 ( 3819 PWs) bands (ev): -30.4810 -30.4809 -30.4720 -30.4719 -11.5272 -11.5253 -11.4961 -11.4938 -10.1464 -10.1426 -10.0896 -10.0870 -10.0585 -10.0579 -10.0450 -10.0442 2.7458 2.7545 2.9529 2.9586 5.8082 5.8776 5.9066 5.9618 6.1850 6.2671 6.3912 6.5448 6.8808 6.9120 6.9479 6.9714 7.3970 7.4848 7.5371 7.5987 7.8232 7.8912 8.0620 8.0881 8.4731 8.5474 8.9217 8.9624 10.3394 10.4595 10.7492 10.8315 10.9648 10.9952 11.5413 11.6282 12.8512 12.8850 13.1664 13.2694 14.5425 14.5886 14.6689 14.6700 14.9872 14.9874 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 ( 3826 PWs) bands (ev): -30.4847 -30.4847 -30.4666 -30.4666 -11.5470 -11.5470 -11.4883 -11.4883 -10.1854 -10.1854 -10.1098 -10.1098 -10.0586 -10.0586 -10.0008 -10.0008 3.0567 3.0567 3.1563 3.1563 5.8806 5.8806 6.0582 6.0582 6.4259 6.4259 6.4809 6.4809 6.6477 6.6477 7.2408 7.2408 7.5540 7.5540 7.6698 7.6698 7.8686 7.8686 7.8984 7.8984 8.1375 8.1375 8.4671 8.4671 10.0884 10.0884 10.1957 10.1957 10.8322 10.8322 10.9814 10.9814 12.7671 12.7671 13.1051 13.1051 14.6891 14.6891 14.9868 14.9868 15.1488 15.1488 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 0.3141 0.3141 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2011 ( 3804 PWs) bands (ev): -30.4801 -30.4801 -30.4712 -30.4712 -11.5301 -11.5301 -11.5008 -11.5008 -10.1469 -10.1469 -10.1027 -10.1027 -10.0679 -10.0679 -10.0452 -10.0452 3.0996 3.0996 3.1498 3.1498 5.9458 5.9458 6.0205 6.0205 6.4525 6.4525 6.5187 6.5187 6.6609 6.6609 6.9599 6.9599 7.5338 7.5338 7.5741 7.5741 7.9173 7.9173 8.0077 8.0077 8.1088 8.1088 8.2414 8.2414 10.2684 10.2684 10.6296 10.6296 10.8197 10.8197 11.2825 11.2825 13.0155 13.0155 13.0886 13.0886 14.7900 14.7900 14.9118 14.9118 15.0489 15.0489 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 ( 3801 PWs) bands (ev): -30.4859 -30.4859 -30.4677 -30.4677 -11.5438 -11.5419 -11.4796 -11.4767 -10.1861 -10.1824 -10.0872 -10.0867 -10.0440 -10.0432 -10.0006 -9.9974 2.4241 2.4312 3.0033 3.0099 5.8178 5.8475 5.9384 5.9977 6.1703 6.3090 6.3722 6.6831 6.9223 6.9325 6.9962 7.0299 7.4235 7.4384 7.5080 7.5702 7.6201 7.6953 8.0843 8.1698 8.5574 8.8649 9.4667 9.5343 9.6613 9.7193 10.3631 10.3911 11.2932 11.3396 11.7826 11.9745 12.9233 12.9521 13.6500 13.6833 14.1983 14.2171 14.5737 14.6236 15.1003 15.1735 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 ( 3833 PWs) bands (ev): -30.4815 -30.4814 -30.4723 -30.4723 -11.5254 -11.5233 -11.4933 -11.4907 -10.1452 -10.1411 -10.0807 -10.0784 -10.0539 -10.0531 -10.0467 -10.0452 2.5788 2.5859 2.8731 2.8801 5.7998 5.8168 5.9101 5.9233 6.1543 6.2097 6.3684 6.4802 6.8962 6.9324 6.9689 6.9855 7.4150 7.4269 7.4958 7.5536 7.8027 7.8198 8.0458 8.0614 8.8782 8.8901 9.3429 9.3671 10.1467 10.3013 10.5775 10.6432 11.2150 11.2928 11.6963 11.7618 13.1245 13.1751 13.6920 13.7090 13.7965 13.8115 14.6361 14.6724 14.7505 14.7601 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): -30.4846 -30.4846 -30.4667 -30.4667 -11.5474 -11.5466 -11.4887 -11.4873 -10.1852 -10.1834 -10.1083 -10.1077 -10.0603 -10.0591 -10.0041 -10.0024 3.0350 3.0454 3.1493 3.1531 5.9062 5.9773 6.0867 6.1646 6.2844 6.3656 6.4530 6.6800 6.7204 6.8604 7.0888 7.1125 7.4089 7.5201 7.5735 7.7051 7.7495 7.8704 7.9697 7.9959 8.2263 8.3427 8.4702 8.5696 9.5753 9.5983 10.1002 10.3200 10.6155 10.6507 11.0896 11.2503 13.1738 13.1902 13.4559 13.4890 14.3692 14.3840 14.6966 14.7604 15.0682 15.1190 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 ( 3806 PWs) bands (ev): -30.4802 -30.4801 -30.4712 -30.4711 -11.5306 -11.5296 -11.5010 -11.4998 -10.1457 -10.1436 -10.0996 -10.0988 -10.0704 -10.0693 -10.0500 -10.0488 3.0829 3.0912 3.1446 3.1491 5.9453 5.9862 6.0852 6.1180 6.2287 6.2703 6.4916 6.5962 6.8122 6.8616 6.9091 7.0464 7.4211 7.4700 7.6043 7.6559 7.8486 7.9300 7.9805 8.0426 8.1421 8.2770 8.3319 8.4195 9.8210 9.8577 10.2100 10.2783 10.8668 10.9941 11.3263 11.4168 13.0851 13.1134 13.3113 13.3404 14.3466 14.3818 14.8375 14.8688 15.1457 15.1701 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): -30.4842 -30.4842 -30.4663 -30.4663 -11.5484 -11.5484 -11.4910 -11.4910 -10.1833 -10.1833 -10.1142 -10.1126 -10.0669 -10.0651 -10.0067 -10.0067 3.2151 3.2151 3.2544 3.2589 6.1152 6.1152 6.2405 6.2666 6.2666 6.3350 6.7066 6.7066 6.7468 6.8717 6.8717 6.8957 7.4855 7.4855 7.5843 7.5843 7.7782 7.8572 7.8572 8.0472 8.1509 8.1509 8.4463 8.6058 8.6796 8.6796 10.5228 10.5228 10.5575 10.7971 10.7971 10.8892 13.7332 13.7332 13.7591 13.8341 13.8533 13.8533 14.5553 14.6891 14.6979 14.6979 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 ( 3798 PWs) bands (ev): -30.4797 -30.4797 -30.4708 -30.4708 -11.5321 -11.5321 -11.5029 -11.5029 -10.1430 -10.1430 -10.1034 -10.1019 -10.0777 -10.0761 -10.0546 -10.0546 3.2353 3.2353 3.2754 3.2777 6.1592 6.1592 6.2452 6.2452 6.2581 6.3046 6.5861 6.5861 6.7024 6.7727 6.8843 6.8843 7.4103 7.4103 7.6209 7.6209 7.7629 7.8617 7.9378 7.9378 8.0796 8.0796 8.5719 8.6147 9.0487 9.0487 9.9903 9.9903 11.0053 11.1739 11.1739 11.2000 13.3183 13.3433 13.3433 13.3464 14.1844 14.1844 15.0087 15.0303 15.1036 15.1037 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 12.7565 ev ! total energy = -361.15934856 Ry Harris-Foulkes estimate = -361.15934851 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -27.21366419 Ry hartree contribution = 48.89608693 Ry xc contribution = -112.86322371 Ry ewald contribution = -269.97843967 Ry smearing contrib. (-TS) = -0.00010792 Ry convergence has been achieved in 11 iterations Writing output data file YGeAu.save init_run : 5.85s CPU 18.42s WALL ( 1 calls) electrons : 65.77s CPU 71.08s WALL ( 1 calls) Called by init_run: wfcinit : 2.07s CPU 3.26s WALL ( 1 calls) potinit : 0.59s CPU 1.86s WALL ( 1 calls) Called by electrons: c_bands : 51.54s CPU 51.93s WALL ( 11 calls) sum_band : 8.78s CPU 9.16s WALL ( 11 calls) v_of_rho : 0.38s CPU 1.10s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.35s CPU 0.78s WALL ( 12 calls) newd : 4.98s CPU 5.15s WALL ( 12 calls) mix_rho : 0.51s CPU 1.31s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.13s WALL ( 322 calls) cegterg : 49.96s CPU 50.14s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.82s WALL ( 154 calls) addusdens : 1.97s CPU 1.98s WALL ( 11 calls) Called by *egterg: h_psi : 25.01s CPU 26.05s WALL ( 681 calls) s_psi : 3.12s CPU 3.13s WALL ( 681 calls) g_psi : 0.04s CPU 0.04s WALL ( 513 calls) cdiaghg : 14.87s CPU 14.76s WALL ( 667 calls) cegterg:over : 4.03s CPU 3.88s WALL ( 513 calls) cegterg:upda : 0.64s CPU 0.91s WALL ( 513 calls) cegterg:last : 0.31s CPU 0.35s WALL ( 154 calls) Called by h_psi: h_psi:vloc : 19.16s CPU 19.42s WALL ( 681 calls) h_psi:vnl : 5.83s CPU 6.57s WALL ( 681 calls) add_vuspsi : 2.16s CPU 2.39s WALL ( 681 calls) General routines calbec : 4.89s CPU 5.31s WALL ( 835 calls) fft : 1.74s CPU 2.78s WALL ( 356 calls) ffts : 0.03s CPU 0.20s WALL ( 92 calls) fftw : 21.10s CPU 21.30s WALL ( 127944 calls) interpolate : 0.21s CPU 0.38s WALL ( 92 calls) Parallel routines fft_scatter : 15.07s CPU 15.25s WALL ( 128392 calls) PWSCF : 1m18.59s CPU 1m59.10s WALL This run was terminated on: 1:58:37 19Oct2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=