Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:31: 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 33 26 7 1955 1358 193 Max 34 27 8 1966 1377 200 Sum 2445 1917 521 141223 98617 14017 bravais-lattice index = 14 lattice parameter (alat) = 12.7243 a.u. unit-cell volume = 3119.3723 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 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)= 12.724336 celldm(2)= 1.000000 celldm(3)= 1.539721 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.181577 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.181577 0.983377 0.000000 ) a(3) = ( 0.000000 0.000000 1.539721 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.184647 -0.000000 ) b(2) = ( 0.000000 1.016904 -0.000000 ) b(3) = ( 0.000000 0.000000 0.649468 ) 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ba 10.00 137.32700 Ba( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( -0.7698604 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.7698604 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2164895), wk = 0.0740741 k( 3) = ( 0.0000000 0.3389681 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3389681 0.2164895), wk = 0.1481481 k( 5) = ( 0.3333333 0.0615488 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0615488 0.2164895), wk = 0.1481481 k( 7) = ( 0.3333333 0.4005169 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.4005169 0.2164895), wk = 0.1481481 k( 9) = ( 0.3333333 -0.2774193 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.2774193 0.2164895), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 141223 G-vectors FFT dimensions: ( 60, 60, 90) Smooth grid: 98617 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.63 Mb ( 346, 120) NL pseudopotentials 0.92 Mb ( 173, 350) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1964) G-vector shells 0.01 Mb ( 970) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.53 Mb ( 346, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.28 Mb ( 350, 2, 120) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 99.89075, renormalised to 100.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 44.9 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.37E-04, avg # of iterations = 7.9 total cpu time spent up to now is 20.3 secs total energy = -495.29001349 Ry Harris-Foulkes estimate = -495.32799912 Ry estimated scf accuracy < 0.12050986 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-04, avg # of iterations = 3.5 total cpu time spent up to now is 26.6 secs total energy = -495.29120696 Ry Harris-Foulkes estimate = -495.33061209 Ry estimated scf accuracy < 0.06898625 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.90E-05, avg # of iterations = 3.0 total cpu time spent up to now is 32.5 secs total energy = -495.31140111 Ry Harris-Foulkes estimate = -495.31735068 Ry estimated scf accuracy < 0.01654251 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 2.7 total cpu time spent up to now is 37.9 secs total energy = -495.31410399 Ry Harris-Foulkes estimate = -495.31438725 Ry estimated scf accuracy < 0.00067535 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-07, avg # of iterations = 3.7 total cpu time spent up to now is 44.0 secs total energy = -495.31426411 Ry Harris-Foulkes estimate = -495.31431370 Ry estimated scf accuracy < 0.00011717 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-07, avg # of iterations = 2.7 total cpu time spent up to now is 49.3 secs total energy = -495.31429389 Ry Harris-Foulkes estimate = -495.31430073 Ry estimated scf accuracy < 0.00002045 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-08, avg # of iterations = 3.0 total cpu time spent up to now is 55.1 secs total energy = -495.31429938 Ry Harris-Foulkes estimate = -495.31430066 Ry estimated scf accuracy < 0.00000381 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-09, avg # of iterations = 2.1 total cpu time spent up to now is 60.3 secs total energy = -495.31430016 Ry Harris-Foulkes estimate = -495.31430029 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-10, avg # of iterations = 2.8 total cpu time spent up to now is 66.1 secs total energy = -495.31430025 Ry Harris-Foulkes estimate = -495.31430026 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 3.0 total cpu time spent up to now is 72.8 secs total energy = -495.31430026 Ry Harris-Foulkes estimate = -495.31430026 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 3.0 total cpu time spent up to now is 78.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12339 PWs) bands (ev): -20.0040 -20.0040 -19.9900 -19.9900 -19.9169 -19.9169 -19.9064 -19.9064 -19.8885 -19.8885 -19.8858 -19.8858 -6.7615 -6.7615 -6.7231 -6.7231 -6.7050 -6.7050 -6.7012 -6.7012 -6.6397 -6.6397 -6.5241 -6.5241 -4.9451 -4.9451 -4.9374 -4.9374 -4.8598 -4.8598 -4.8271 -4.8271 -4.8113 -4.8113 -4.7564 -4.7564 -4.6935 -4.6935 -4.6636 -4.6636 -4.5616 -4.5616 -4.5427 -4.5427 -4.5041 -4.5041 -4.4661 -4.4661 -3.5181 -3.5181 -3.0213 -3.0213 -0.4140 -0.4140 -0.2617 -0.2617 -0.1227 -0.1227 -0.0456 -0.0456 0.9319 0.9319 0.9702 0.9702 1.9406 1.9406 2.1668 2.1668 4.0632 4.0632 4.6855 4.6855 5.1888 5.1888 5.2367 5.2367 5.4422 5.4422 5.5847 5.5847 5.6440 5.6440 5.7616 5.7616 5.8947 5.8947 6.0826 6.0826 6.8371 6.8371 7.0819 7.0819 7.1470 7.1470 7.2720 7.2720 7.5334 7.5334 8.2321 8.2321 8.2654 8.2655 9.0922 9.0922 9.2009 9.2009 9.2655 9.2655 9.4950 9.4950 9.6586 9.6586 9.6774 9.6774 9.8773 9.8773 10.2909 10.2909 10.4818 10.4819 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2165 ( 12346 PWs) bands (ev): -20.0008 -20.0008 -19.9938 -19.9938 -19.9139 -19.9139 -19.9087 -19.9087 -19.8878 -19.8878 -19.8864 -19.8864 -6.7558 -6.7558 -6.7388 -6.7388 -6.7037 -6.7037 -6.7019 -6.7019 -6.6047 -6.6047 -6.5491 -6.5491 -4.9340 -4.9340 -4.8986 -4.8986 -4.8748 -4.8748 -4.8207 -4.8207 -4.8039 -4.8039 -4.7748 -4.7748 -4.6878 -4.6878 -4.6508 -4.6508 -4.6438 -4.6438 -4.5711 -4.5711 -4.4899 -4.4899 -4.4717 -4.4717 -3.3535 -3.3535 -3.1101 -3.1101 -0.4199 -0.4199 -0.2824 -0.2824 -0.2065 -0.2065 -0.1003 -0.1003 0.9715 0.9715 1.0050 1.0050 2.0524 2.0524 2.1816 2.1816 4.3887 4.3887 4.8900 4.8900 5.0132 5.0132 5.2528 5.2528 5.3474 5.3474 5.4071 5.4071 5.4535 5.4535 5.6362 5.6362 6.0279 6.0279 6.0413 6.0413 6.8655 6.8655 6.8910 6.8910 6.9188 6.9188 7.0756 7.0756 7.7531 7.7531 8.2616 8.2616 8.4619 8.4619 8.7849 8.7849 9.1078 9.1078 9.3224 9.3224 9.4415 9.4415 9.5910 9.5910 9.8651 9.8651 10.2972 10.2972 10.5095 10.5095 10.5516 10.5516 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3390-0.0000 ( 12365 PWs) bands (ev): -19.9986 -19.9986 -19.9904 -19.9904 -19.9103 -19.9103 -19.9079 -19.9079 -19.8922 -19.8922 -19.8918 -19.8918 -6.7569 -6.7569 -6.7322 -6.7322 -6.6908 -6.6908 -6.6812 -6.6812 -6.6503 -6.6503 -6.5811 -6.5811 -4.9945 -4.9945 -4.9307 -4.9307 -4.8803 -4.8803 -4.8557 -4.8557 -4.7609 -4.7609 -4.7147 -4.7147 -4.6907 -4.6907 -4.6771 -4.6771 -4.6525 -4.6525 -4.5548 -4.5548 -4.5206 -4.5206 -4.4852 -4.4852 -3.2362 -3.2362 -3.0180 -3.0180 -0.2905 -0.2905 -0.2447 -0.2447 -0.1733 -0.1733 -0.0867 -0.0867 0.7208 0.7208 0.8967 0.8967 1.9855 1.9855 2.3331 2.3331 4.4745 4.4745 4.9677 4.9677 5.0483 5.0483 5.1710 5.1710 5.4969 5.4969 5.5285 5.5285 5.8852 5.8852 6.0547 6.0547 6.1068 6.1068 6.1651 6.1651 6.5271 6.5271 6.8437 6.8437 6.9393 6.9393 7.1136 7.1136 7.6740 7.6740 7.9482 7.9482 8.4032 8.4032 8.5885 8.5885 8.7577 8.7577 8.8296 8.8296 9.3156 9.3156 9.3652 9.3652 9.5425 9.5425 9.7393 9.7393 9.8493 9.8493 9.9726 9.9726 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 0.0000 0.0000 k = 0.0000 0.3390 0.2165 ( 12348 PWs) bands (ev): -19.9966 -19.9966 -19.9925 -19.9925 -19.9096 -19.9096 -19.9083 -19.9083 -19.8922 -19.8922 -19.8919 -19.8919 -6.7528 -6.7528 -6.7414 -6.7414 -6.6860 -6.6860 -6.6787 -6.6787 -6.6346 -6.6346 -6.5987 -6.5987 -4.9678 -4.9678 -4.9325 -4.9325 -4.8826 -4.8826 -4.8669 -4.8669 -4.7722 -4.7722 -4.7352 -4.7352 -4.6966 -4.6966 -4.6856 -4.6856 -4.6258 -4.6258 -4.5824 -4.5824 -4.5020 -4.5020 -4.4803 -4.4803 -3.1665 -3.1665 -3.0568 -3.0568 -0.2980 -0.2980 -0.2845 -0.2845 -0.1839 -0.1839 -0.1736 -0.1736 0.7986 0.7986 0.8778 0.8778 2.1493 2.1493 2.3326 2.3326 4.6064 4.6064 4.7979 4.7979 5.2362 5.2362 5.2737 5.2737 5.4631 5.4631 5.5880 5.5880 5.7739 5.7739 5.8252 5.8252 6.0991 6.0991 6.1993 6.1993 6.5251 6.5251 6.6119 6.6119 6.8696 6.8696 6.9325 6.9325 7.7488 7.7488 8.0509 8.0509 8.0972 8.0972 8.3391 8.3391 8.8805 8.8805 9.0688 9.0688 9.2066 9.2066 9.3327 9.3327 9.6836 9.6836 9.7508 9.7508 10.0363 10.0363 10.1824 10.1824 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7736 0.7736 0.1018 0.1018 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 = 0.3333 0.0615-0.0000 ( 12365 PWs) bands (ev): -19.9986 -19.9986 -19.9904 -19.9904 -19.9103 -19.9103 -19.9079 -19.9079 -19.8922 -19.8922 -19.8918 -19.8918 -6.7569 -6.7569 -6.7322 -6.7322 -6.6908 -6.6908 -6.6812 -6.6812 -6.6503 -6.6503 -6.5811 -6.5811 -4.9945 -4.9945 -4.9307 -4.9307 -4.8803 -4.8803 -4.8557 -4.8557 -4.7609 -4.7609 -4.7147 -4.7147 -4.6907 -4.6907 -4.6771 -4.6771 -4.6525 -4.6525 -4.5548 -4.5548 -4.5206 -4.5206 -4.4852 -4.4852 -3.2362 -3.2362 -3.0180 -3.0180 -0.2905 -0.2905 -0.2447 -0.2447 -0.1733 -0.1733 -0.0867 -0.0867 0.7208 0.7208 0.8967 0.8967 1.9855 1.9855 2.3331 2.3331 4.4745 4.4745 4.9677 4.9677 5.0483 5.0483 5.1710 5.1710 5.4969 5.4969 5.5285 5.5285 5.8852 5.8852 6.0547 6.0547 6.1068 6.1068 6.1651 6.1651 6.5271 6.5271 6.8437 6.8437 6.9393 6.9393 7.1136 7.1136 7.6740 7.6740 7.9482 7.9482 8.4032 8.4032 8.5885 8.5885 8.7577 8.7577 8.8296 8.8296 9.3156 9.3156 9.3652 9.3652 9.5425 9.5425 9.7393 9.7393 9.8493 9.8493 9.9726 9.9726 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 0.0000 0.0000 k = 0.3333 0.0615 0.2165 ( 12348 PWs) bands (ev): -19.9966 -19.9966 -19.9925 -19.9925 -19.9096 -19.9096 -19.9083 -19.9083 -19.8922 -19.8922 -19.8919 -19.8919 -6.7528 -6.7528 -6.7414 -6.7414 -6.6860 -6.6860 -6.6787 -6.6787 -6.6346 -6.6346 -6.5987 -6.5987 -4.9678 -4.9678 -4.9325 -4.9325 -4.8826 -4.8826 -4.8669 -4.8669 -4.7722 -4.7722 -4.7352 -4.7352 -4.6966 -4.6966 -4.6856 -4.6856 -4.6258 -4.6258 -4.5824 -4.5824 -4.5020 -4.5020 -4.4803 -4.4803 -3.1665 -3.1665 -3.0568 -3.0568 -0.2980 -0.2980 -0.2845 -0.2845 -0.1839 -0.1839 -0.1736 -0.1736 0.7986 0.7986 0.8778 0.8778 2.1493 2.1493 2.3326 2.3326 4.6064 4.6064 4.7979 4.7979 5.2362 5.2362 5.2737 5.2737 5.4631 5.4631 5.5880 5.5880 5.7739 5.7739 5.8252 5.8252 6.0991 6.0991 6.1993 6.1993 6.5251 6.5251 6.6119 6.6119 6.8696 6.8696 6.9325 6.9325 7.7488 7.7488 8.0509 8.0509 8.0972 8.0972 8.3391 8.3391 8.8805 8.8805 9.0688 9.0688 9.2066 9.2066 9.3327 9.3327 9.6836 9.6836 9.7508 9.7508 10.0363 10.0363 10.1824 10.1824 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7736 0.7736 0.1018 0.1018 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 = 0.3333 0.4005-0.0000 ( 12320 PWs) bands (ev): -19.9950 -19.9950 -19.9899 -19.9899 -19.9035 -19.9035 -19.9018 -19.9018 -19.9006 -19.9006 -19.9001 -19.9001 -6.7437 -6.7437 -6.7310 -6.7310 -6.6883 -6.6883 -6.6798 -6.6798 -6.6562 -6.6562 -6.6380 -6.6380 -5.0107 -5.0107 -4.9333 -4.9333 -4.9134 -4.9134 -4.8597 -4.8597 -4.8527 -4.8527 -4.7325 -4.7325 -4.7104 -4.7104 -4.6278 -4.6278 -4.5878 -4.5878 -4.5373 -4.5373 -4.5216 -4.5216 -4.4732 -4.4732 -3.1170 -3.1170 -3.0121 -3.0121 -0.3580 -0.3580 -0.0972 -0.0972 -0.0803 -0.0803 -0.0234 -0.0234 0.5453 0.5453 0.9369 0.9369 1.9554 1.9554 2.4047 2.4047 4.6598 4.6598 4.9166 4.9166 5.1236 5.1236 5.1739 5.1739 5.3143 5.3143 5.7841 5.7841 5.8306 5.8306 6.1746 6.1746 6.2176 6.2176 6.2424 6.2424 6.5291 6.5291 6.6094 6.6094 6.9958 6.9958 7.2198 7.2198 7.4629 7.4629 7.8260 7.8260 8.2909 8.2909 8.4565 8.4565 8.4886 8.4886 8.9400 8.9400 9.0521 9.0521 9.1777 9.1777 9.3757 9.3757 9.7293 9.7294 9.7781 9.7781 9.8224 9.8224 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.4005 0.2165 ( 12359 PWs) bands (ev): -19.9938 -19.9938 -19.9912 -19.9912 -19.9028 -19.9028 -19.9014 -19.9014 -19.9013 -19.9013 -19.9005 -19.9005 -6.7416 -6.7416 -6.7347 -6.7347 -6.6842 -6.6842 -6.6793 -6.6793 -6.6529 -6.6529 -6.6439 -6.6439 -4.9963 -4.9963 -4.9633 -4.9633 -4.8981 -4.8981 -4.8884 -4.8884 -4.8045 -4.8045 -4.7543 -4.7543 -4.6909 -4.6909 -4.6420 -4.6420 -4.5798 -4.5798 -4.5607 -4.5607 -4.5032 -4.5032 -4.4841 -4.4841 -3.0836 -3.0836 -3.0307 -3.0307 -0.2911 -0.2911 -0.1673 -0.1673 -0.1369 -0.1369 -0.1090 -0.1090 0.6781 0.6781 0.8649 0.8649 2.1452 2.1452 2.3782 2.3782 4.8034 4.8034 4.9968 4.9968 5.0676 5.0676 5.1265 5.1265 5.3136 5.3136 5.7078 5.7078 5.9093 5.9093 5.9802 5.9802 6.1193 6.1193 6.2279 6.2279 6.5747 6.5747 6.6587 6.6587 6.7925 6.7925 7.0698 7.0698 7.6201 7.6201 7.7871 7.7871 7.9534 7.9534 8.3751 8.3751 8.8082 8.8082 8.9015 8.9015 9.0419 9.0419 9.4385 9.4385 9.4886 9.4886 9.5706 9.5706 9.7177 9.7177 9.8171 9.8171 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 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 = 0.3333-0.2774-0.0000 ( 12331 PWs) bands (ev): -19.9951 -19.9951 -19.9898 -19.9898 -19.9111 -19.9111 -19.9097 -19.9097 -19.8927 -19.8927 -19.8925 -19.8925 -6.7450 -6.7450 -6.7346 -6.7346 -6.6951 -6.6951 -6.6914 -6.6914 -6.6646 -6.6646 -6.6095 -6.6095 -5.0205 -5.0205 -4.9405 -4.9405 -4.9105 -4.9105 -4.8828 -4.8828 -4.7947 -4.7947 -4.7718 -4.7718 -4.6896 -4.6896 -4.6347 -4.6347 -4.5865 -4.5865 -4.5475 -4.5475 -4.4956 -4.4956 -4.4523 -4.4523 -3.1671 -3.1671 -3.0278 -3.0278 -0.4515 -0.4515 -0.1412 -0.1412 -0.0544 -0.0544 0.0196 0.0196 0.7064 0.7064 1.0201 1.0201 1.9875 1.9875 2.4676 2.4676 4.5280 4.5280 4.9990 4.9990 5.0964 5.0964 5.2444 5.2444 5.3503 5.3503 5.5924 5.5924 5.6162 5.6162 5.8614 5.8614 6.1368 6.1368 6.1800 6.1800 6.5808 6.5808 6.6838 6.6838 6.7176 6.7176 7.2444 7.2444 7.2989 7.2989 7.9746 7.9746 8.3207 8.3207 8.5597 8.5597 8.7704 8.7704 9.1313 9.1313 9.1503 9.1503 9.5549 9.5549 9.5733 9.5733 9.6098 9.6098 9.7553 9.7553 9.8832 9.8832 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9989 0.9989 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 0.0000 0.0000 k = 0.3333-0.2774 0.2165 ( 12304 PWs) bands (ev): -19.9938 -19.9938 -19.9912 -19.9912 -19.9107 -19.9107 -19.9100 -19.9100 -19.8927 -19.8927 -19.8926 -19.8926 -6.7437 -6.7437 -6.7383 -6.7383 -6.6952 -6.6952 -6.6907 -6.6907 -6.6494 -6.6494 -6.6226 -6.6226 -5.0033 -5.0033 -4.9630 -4.9630 -4.9046 -4.9046 -4.8956 -4.8956 -4.7933 -4.7933 -4.7560 -4.7560 -4.6898 -4.6898 -4.6578 -4.6578 -4.5771 -4.5771 -4.5411 -4.5411 -4.4896 -4.4896 -4.4586 -4.4586 -3.1276 -3.1276 -3.0573 -3.0573 -0.3613 -0.3613 -0.1997 -0.1997 -0.1206 -0.1206 -0.0858 -0.0858 0.8186 0.8186 0.9650 0.9650 2.1809 2.1809 2.4350 2.4350 4.7119 4.7119 4.9488 4.9488 4.9750 4.9750 5.2874 5.2874 5.3812 5.3812 5.4961 5.4961 5.6847 5.6847 5.8701 5.8701 6.0443 6.0443 6.0660 6.0660 6.6218 6.6218 6.6825 6.6825 6.7274 6.7274 7.0018 7.0018 7.5065 7.5065 7.8573 7.8573 8.1978 8.1978 8.5708 8.5708 8.9257 8.9257 9.1387 9.1387 9.1746 9.1746 9.2291 9.2291 9.4400 9.4400 9.5313 9.5313 9.6554 9.6554 9.7622 9.7622 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0001 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 the Fermi energy is 8.0676 ev ! total energy = -495.31430026 Ry Harris-Foulkes estimate = -495.31430026 Ry estimated scf accuracy < 1.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -4.01586126 Ry hartree contribution = 43.11429290 Ry xc contribution = -188.29110152 Ry ewald contribution = -346.12111588 Ry smearing contrib. (-TS) = -0.00051451 Ry convergence has been achieved in 11 iterations Writing output data file Ba3Ge5.save init_run : 2.16s CPU 2.30s WALL ( 1 calls) electrons : 72.50s CPU 73.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.84s CPU 1.90s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 62.22s CPU 62.91s WALL ( 12 calls) sum_band : 9.02s CPU 9.16s WALL ( 12 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.07s CPU 0.07s WALL ( 12 calls) newd : 1.15s CPU 1.17s WALL ( 12 calls) mix_rho : 0.05s CPU 0.06s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 250 calls) cegterg : 60.44s CPU 61.05s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.06s CPU 1.07s WALL ( 120 calls) addusdens : 0.41s CPU 0.41s WALL ( 12 calls) Called by *egterg: h_psi : 39.66s CPU 40.24s WALL ( 554 calls) s_psi : 2.95s CPU 2.95s WALL ( 554 calls) g_psi : 0.06s CPU 0.05s WALL ( 424 calls) cdiaghg : 13.42s CPU 13.47s WALL ( 534 calls) cegterg:over : 2.41s CPU 2.38s WALL ( 424 calls) cegterg:upda : 1.57s CPU 1.61s WALL ( 424 calls) cegterg:last : 0.66s CPU 0.65s WALL ( 120 calls) cdiaghg:chol : 0.65s CPU 0.62s WALL ( 534 calls) cdiaghg:inve : 0.45s CPU 0.46s WALL ( 534 calls) cdiaghg:para : 0.95s CPU 0.93s WALL ( 1068 calls) Called by h_psi: h_psi:vloc : 33.16s CPU 33.79s WALL ( 554 calls) h_psi:vnl : 6.41s CPU 6.36s WALL ( 554 calls) add_vuspsi : 3.15s CPU 3.22s WALL ( 554 calls) General routines calbec : 4.42s CPU 4.28s WALL ( 674 calls) fft : 0.18s CPU 0.19s WALL ( 366 calls) ffts : 0.05s CPU 0.04s WALL ( 96 calls) fftw : 37.77s CPU 38.45s WALL ( 184408 calls) interpolate : 0.09s CPU 0.09s WALL ( 96 calls) Parallel routines fft_scatter : 21.71s CPU 22.32s WALL ( 184870 calls) PWSCF : 1m18.76s CPU 1m22.20s WALL This run was terminated on: 22:32:27 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=