Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:17:22 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 51 51 14 2904 2904 416 Max 52 52 15 2906 2906 424 Sum 1861 1861 505 104577 104577 15125 bravais-lattice index = 14 lattice parameter (alat) = 8.5038 a.u. unit-cell volume = 1082.2977 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.503767 celldm(2)= 1.000000 celldm(3)= 1.760000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.760000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.568182 ) 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 3 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) Mn 15.00 54.93800 Mn( 1.00) Ba 10.00 137.32700 Ba( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1893939), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1893939), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1893939), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1893939), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1893939), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1893939), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 104577 G-vectors FFT dimensions: ( 50, 50, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 750, 70) NL pseudopotentials 0.95 Mb ( 375, 166) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2905) G-vector shells 0.01 Mb ( 1435) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.20 Mb ( 750, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.35 Mb ( 166, 2, 70) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 57.96348, renormalised to 58.00000 Starting wfc are 76 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 45.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 total cpu time spent up to now is 7.8 secs total energy = -553.06909046 Ry Harris-Foulkes estimate = -558.92371314 Ry estimated scf accuracy < 6.84307149 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 13.5 secs total energy = -551.14481795 Ry Harris-Foulkes estimate = -583.33982848 Ry estimated scf accuracy < 148.83133371 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.6 total cpu time spent up to now is 20.0 secs total energy = -557.96757128 Ry Harris-Foulkes estimate = -558.79548666 Ry estimated scf accuracy < 13.97449487 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.6 total cpu time spent up to now is 22.9 secs total energy = -557.00284543 Ry Harris-Foulkes estimate = -558.11988641 Ry estimated scf accuracy < 8.22191628 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 27.1 secs total energy = -558.07515110 Ry Harris-Foulkes estimate = -558.19850100 Ry estimated scf accuracy < 1.22205820 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 5.5 total cpu time spent up to now is 31.3 secs total energy = -558.17068310 Ry Harris-Foulkes estimate = -558.35876233 Ry estimated scf accuracy < 2.87790222 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-03, avg # of iterations = 1.0 total cpu time spent up to now is 34.1 secs total energy = -558.22939288 Ry Harris-Foulkes estimate = -558.23440733 Ry estimated scf accuracy < 0.28855689 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-04, avg # of iterations = 2.2 total cpu time spent up to now is 37.2 secs total energy = -558.22666245 Ry Harris-Foulkes estimate = -558.23628153 Ry estimated scf accuracy < 0.19672131 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-04, avg # of iterations = 1.1 total cpu time spent up to now is 40.1 secs total energy = -558.22664007 Ry Harris-Foulkes estimate = -558.23105158 Ry estimated scf accuracy < 0.02931725 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-05, avg # of iterations = 4.5 total cpu time spent up to now is 44.2 secs total energy = -558.24308425 Ry Harris-Foulkes estimate = -558.24519441 Ry estimated scf accuracy < 0.03460261 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 47.0 secs total energy = -558.24283435 Ry Harris-Foulkes estimate = -558.24377833 Ry estimated scf accuracy < 0.00431661 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-06, avg # of iterations = 2.9 total cpu time spent up to now is 50.5 secs total energy = -558.24352327 Ry Harris-Foulkes estimate = -558.24428576 Ry estimated scf accuracy < 0.01537297 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.44E-06, avg # of iterations = 1.0 total cpu time spent up to now is 53.3 secs total energy = -558.24353370 Ry Harris-Foulkes estimate = -558.24375944 Ry estimated scf accuracy < 0.00275662 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-06, avg # of iterations = 1.3 total cpu time spent up to now is 56.2 secs total energy = -558.24363494 Ry Harris-Foulkes estimate = -558.24364452 Ry estimated scf accuracy < 0.00007335 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 4.8 total cpu time spent up to now is 61.2 secs total energy = -558.24366272 Ry Harris-Foulkes estimate = -558.24367728 Ry estimated scf accuracy < 0.00018345 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-07, avg # of iterations = 1.5 total cpu time spent up to now is 64.1 secs total energy = -558.24366819 Ry Harris-Foulkes estimate = -558.24366893 Ry estimated scf accuracy < 0.00000758 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-08, avg # of iterations = 2.9 total cpu time spent up to now is 67.4 secs total energy = -558.24366892 Ry Harris-Foulkes estimate = -558.24366895 Ry estimated scf accuracy < 0.00000019 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-10, avg # of iterations = 3.6 total cpu time spent up to now is 71.4 secs total energy = -558.24366897 Ry Harris-Foulkes estimate = -558.24366899 Ry estimated scf accuracy < 0.00000007 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-10, avg # of iterations = 1.0 total cpu time spent up to now is 74.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13115 PWs) bands (ev): -69.5358 -69.5358 -69.5290 -69.5290 -39.3900 -39.3900 -39.3705 -39.3705 -38.2431 -38.2431 -38.2085 -38.2085 -38.1422 -38.1422 -38.1390 -38.1390 -18.7331 -18.7331 -18.6323 -18.6323 -5.7001 -5.7001 -5.5082 -5.5082 -3.9214 -3.9214 -3.7588 -3.7588 -3.6032 -3.6032 -3.5692 -3.5692 0.2845 0.2845 0.9369 0.9369 6.1023 6.1023 6.3483 6.3483 7.0275 7.0275 7.0652 7.0652 7.5063 7.5063 7.8432 7.8432 7.8970 7.8970 7.9645 7.9645 8.1485 8.1485 8.2411 8.2411 9.1019 9.1019 9.2255 9.2255 9.3399 9.3399 9.4089 9.4089 9.4660 9.4660 9.5187 9.5187 9.9055 9.9055 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 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 0.1894 ( 13038 PWs) bands (ev): -69.5323 -69.5323 -69.5272 -69.5272 -39.3899 -39.3899 -39.3704 -39.3704 -38.2431 -38.2431 -38.2084 -38.2084 -38.1422 -38.1422 -38.1388 -38.1388 -18.7328 -18.7328 -18.6326 -18.6326 -5.6950 -5.6950 -5.5146 -5.5146 -3.9073 -3.9073 -3.7570 -3.7570 -3.6303 -3.6303 -3.5712 -3.5712 0.4718 0.4718 0.8112 0.8112 5.9788 5.9788 6.1095 6.1095 6.9960 6.9960 7.0907 7.0907 7.5993 7.5993 7.9387 7.9387 7.9437 7.9437 8.0144 8.0144 8.1369 8.1369 8.2411 8.2411 8.8148 8.8148 8.9297 8.9297 8.9377 8.9377 9.1313 9.1313 9.8991 9.8991 9.9377 9.9377 9.9562 9.9562 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 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 0.2000-0.0000 ( 13042 PWs) bands (ev): -69.5337 -69.5337 -69.5263 -69.5263 -39.3882 -39.3882 -39.3724 -39.3724 -38.2400 -38.2400 -38.2120 -38.2120 -38.1419 -38.1419 -38.1392 -38.1392 -18.7145 -18.7145 -18.6329 -18.6329 -5.7072 -5.7072 -5.5578 -5.5578 -3.9348 -3.9348 -3.8414 -3.8414 -3.6553 -3.6553 -3.5567 -3.5567 0.5675 0.5675 1.0420 1.0420 6.1390 6.1390 6.5094 6.5094 6.8138 6.8138 6.9929 6.9929 7.3291 7.3291 7.5542 7.5542 7.6278 7.6278 8.0608 8.0608 8.1556 8.1556 8.1984 8.1984 8.4294 8.4294 8.5315 8.5315 8.5969 8.5969 9.3136 9.3136 9.4148 9.4148 9.5877 9.5877 10.0840 10.0840 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 0.9999 0.9999 0.8321 0.8321 0.0390 0.0390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1894 ( 13067 PWs) bands (ev): -69.5345 -69.5345 -69.5274 -69.5274 -39.3882 -39.3882 -39.3724 -39.3724 -38.2400 -38.2400 -38.2121 -38.2121 -38.1418 -38.1418 -38.1393 -38.1393 -18.7143 -18.7143 -18.6331 -18.6331 -5.7041 -5.7041 -5.5632 -5.5632 -3.9295 -3.9295 -3.8488 -3.8488 -3.6496 -3.6496 -3.5663 -3.5663 0.6918 0.6918 0.9861 0.9861 6.1004 6.1004 6.1294 6.1294 6.5389 6.5389 6.9462 6.9462 7.3266 7.3266 7.6811 7.6811 7.7207 7.7207 8.1447 8.1447 8.1963 8.1963 8.4159 8.4159 8.5131 8.5131 8.6168 8.6168 8.8298 8.8298 9.0076 9.0076 9.1983 9.1983 9.6078 9.6078 9.8816 9.8816 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 0.9506 0.9506 0.0093 0.0093 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 13072 PWs) bands (ev): -69.5324 -69.5324 -69.5300 -69.5300 -39.3835 -39.3835 -39.3775 -39.3775 -38.2319 -38.2319 -38.2212 -38.2212 -38.1411 -38.1411 -38.1401 -38.1401 -18.6747 -18.6747 -18.6435 -18.6435 -5.7133 -5.7133 -5.6603 -5.6603 -4.0025 -4.0025 -3.9606 -3.9606 -3.6287 -3.6287 -3.5541 -3.5541 1.0428 1.0428 1.1911 1.1911 6.3536 6.3536 6.3713 6.3713 6.3814 6.3814 6.8091 6.8091 6.8388 6.8388 6.9295 6.9295 7.4516 7.4516 7.6015 7.6015 8.1101 8.1101 8.1620 8.1620 8.2138 8.2138 8.4204 8.4204 8.6142 8.6142 9.0730 9.0730 9.4595 9.4595 9.5211 9.5211 10.5779 10.5779 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 0.9999 0.9999 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1894 ( 13089 PWs) bands (ev): -69.5329 -69.5329 -69.5307 -69.5307 -39.3835 -39.3835 -39.3775 -39.3775 -38.2319 -38.2319 -38.2212 -38.2212 -38.1412 -38.1412 -38.1401 -38.1401 -18.6746 -18.6746 -18.6435 -18.6435 -5.7137 -5.7137 -5.6634 -5.6634 -4.0055 -4.0055 -3.9681 -3.9681 -3.6164 -3.6164 -3.5524 -3.5524 1.0700 1.0700 1.2265 1.2265 5.9994 5.9994 6.2233 6.2233 6.3448 6.3448 6.7375 6.7375 6.9045 6.9045 6.9366 6.9366 7.5094 7.5094 7.6085 7.6085 8.1341 8.1341 8.2249 8.2249 8.3354 8.3354 8.5316 8.5316 8.8596 8.8596 9.1531 9.1531 9.2750 9.2750 9.5530 9.5530 10.1171 10.1171 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 0.8312 0.8312 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 13079 PWs) bands (ev): -69.5330 -69.5330 -69.5299 -69.5299 -39.3869 -39.3869 -39.3740 -39.3740 -38.2378 -38.2378 -38.2152 -38.2152 -38.1415 -38.1415 -38.1393 -38.1393 -18.6979 -18.6979 -18.6317 -18.6317 -5.7132 -5.7132 -5.5943 -5.5943 -3.9617 -3.9617 -3.8625 -3.8625 -3.7142 -3.7142 -3.5564 -3.5564 0.7250 0.7250 1.0810 1.0810 6.0548 6.0548 6.7530 6.7530 6.8145 6.8145 6.9164 6.9164 7.0866 7.0866 7.4155 7.4155 7.6013 7.6013 7.7415 7.7415 7.9022 7.9022 8.0498 8.0498 8.4083 8.4083 8.5891 8.5891 8.8421 8.8421 8.9333 8.9333 9.0653 9.0653 9.4902 9.4902 9.8271 9.8271 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 0.0671 0.0671 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1894 ( 13068 PWs) bands (ev): -69.5349 -69.5349 -69.5273 -69.5273 -39.3868 -39.3868 -39.3741 -39.3741 -38.2378 -38.2378 -38.2152 -38.2152 -38.1414 -38.1414 -38.1393 -38.1393 -18.6977 -18.6977 -18.6319 -18.6319 -5.7112 -5.7112 -5.5984 -5.5984 -3.9658 -3.9658 -3.8661 -3.8661 -3.7043 -3.7043 -3.5621 -3.5621 0.8111 0.8111 1.0653 1.0653 6.0398 6.0398 6.1788 6.1788 6.7919 6.7919 6.9176 6.9176 7.0970 7.0970 7.4675 7.4675 7.5286 7.5286 7.7366 7.7366 7.8001 7.8001 8.1854 8.1854 8.6219 8.6219 8.6344 8.6344 8.7015 8.7015 8.8905 8.8905 9.6518 9.6518 9.6860 9.6860 9.8407 9.8407 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 0.0064 0.0064 0.0026 0.0026 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 13102 PWs) bands (ev): -69.5336 -69.5336 -69.5311 -69.5311 -39.3832 -39.3832 -39.3783 -39.3783 -38.2315 -38.2315 -38.2230 -38.2230 -38.1406 -38.1406 -38.1397 -38.1397 -18.6630 -18.6630 -18.6377 -18.6377 -5.7224 -5.7224 -5.6701 -5.6701 -4.0454 -4.0454 -3.9190 -3.9190 -3.6869 -3.6869 -3.5659 -3.5659 0.9821 0.9821 1.1020 1.1020 6.1328 6.1328 6.4642 6.4642 6.7127 6.7127 6.7859 6.7859 6.9149 6.9149 7.0991 7.0991 7.1407 7.1407 7.3197 7.3197 8.0922 8.0922 8.3620 8.3620 8.4003 8.4003 8.5831 8.5831 8.7935 8.7935 9.0005 9.0005 9.1344 9.1344 9.3820 9.3820 10.1838 10.1838 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 0.1006 0.1006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1894 ( 13080 PWs) bands (ev): -69.5331 -69.5331 -69.5300 -69.5300 -39.3831 -39.3831 -39.3783 -39.3783 -38.2315 -38.2315 -38.2229 -38.2229 -38.1406 -38.1406 -38.1397 -38.1397 -18.6629 -18.6629 -18.6377 -18.6377 -5.7228 -5.7228 -5.6718 -5.6718 -4.0513 -4.0513 -3.9215 -3.9215 -3.6815 -3.6815 -3.5633 -3.5633 1.0194 1.0194 1.1299 1.1299 6.1009 6.1009 6.3261 6.3261 6.4688 6.4688 6.7527 6.7527 6.8082 6.8082 7.0809 7.0809 7.1416 7.1416 7.2941 7.2941 8.1042 8.1042 8.3073 8.3073 8.4684 8.4684 8.6377 8.6377 8.8683 8.8683 9.1637 9.1637 9.4249 9.4249 9.6074 9.6074 10.1060 10.1060 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 0.9981 0.9981 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 13077 PWs) bands (ev): -69.5319 -69.5319 -69.5309 -69.5309 -39.3820 -39.3820 -39.3801 -39.3801 -38.2300 -38.2300 -38.2268 -38.2268 -38.1395 -38.1395 -38.1391 -38.1391 -18.6409 -18.6409 -18.6312 -18.6312 -5.7351 -5.7351 -5.7044 -5.7044 -4.0605 -4.0605 -3.9562 -3.9562 -3.6805 -3.6805 -3.5945 -3.5945 0.8866 0.8866 0.9334 0.9334 6.1452 6.1452 6.3605 6.3605 6.5439 6.5439 6.5859 6.5859 6.9318 6.9318 7.0281 7.0281 7.4037 7.4037 7.7085 7.7085 7.8376 7.8376 8.1738 8.1738 8.6529 8.6529 8.8256 8.8256 8.8563 8.8563 9.0538 9.0538 9.2716 9.2716 9.5878 9.5878 10.3037 10.3037 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 0.0007 0.0007 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 = 0.4000 0.4000 0.1894 ( 13092 PWs) bands (ev): -69.5327 -69.5327 -69.5313 -69.5313 -39.3820 -39.3820 -39.3801 -39.3801 -38.2300 -38.2300 -38.2268 -38.2268 -38.1395 -38.1395 -38.1391 -38.1391 -18.6409 -18.6409 -18.6313 -18.6313 -5.7353 -5.7353 -5.7046 -5.7046 -4.0640 -4.0640 -3.9540 -3.9540 -3.6850 -3.6850 -3.5952 -3.5952 0.9278 0.9278 0.9612 0.9612 6.1285 6.1285 6.3534 6.3534 6.4619 6.4619 6.5471 6.5471 6.7659 6.7659 6.7863 6.7863 7.5164 7.5164 7.6484 7.6484 7.8063 7.8063 8.3024 8.3024 8.4560 8.4560 8.7448 8.7448 8.8018 8.8018 9.3970 9.3970 9.4783 9.4783 9.5507 9.5507 10.3505 10.3505 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 0.9992 0.9992 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 8.5533 ev ! total energy = -558.24366898 Ry Harris-Foulkes estimate = -558.24366898 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -553.12087352 Ry hartree contribution = 294.74109210 Ry xc contribution = -99.57813980 Ry ewald contribution = -200.28540277 Ry smearing contrib. (-TS) = -0.00034499 Ry convergence has been achieved in 19 iterations Writing output data file BaMnGe.save init_run : 1.33s CPU 1.44s WALL ( 1 calls) electrons : 70.46s CPU 71.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.08s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 59.25s CPU 59.81s WALL ( 19 calls) sum_band : 9.44s CPU 9.55s WALL ( 19 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 20 calls) v_h : 0.01s CPU 0.01s WALL ( 20 calls) v_xc : 0.09s CPU 0.10s WALL ( 20 calls) newd : 1.59s CPU 1.62s WALL ( 20 calls) mix_rho : 0.13s CPU 0.13s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.31s WALL ( 468 calls) cegterg : 55.38s CPU 55.84s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.60s CPU 0.60s WALL ( 228 calls) addusdens : 0.95s CPU 0.95s WALL ( 19 calls) Called by *egterg: h_psi : 37.54s CPU 37.91s WALL ( 939 calls) s_psi : 1.76s CPU 1.83s WALL ( 939 calls) g_psi : 0.13s CPU 0.11s WALL ( 699 calls) cdiaghg : 8.15s CPU 8.33s WALL ( 927 calls) cegterg:over : 2.64s CPU 2.60s WALL ( 699 calls) cegterg:upda : 2.51s CPU 2.48s WALL ( 699 calls) cegterg:last : 0.84s CPU 0.86s WALL ( 230 calls) cdiaghg:chol : 0.49s CPU 0.51s WALL ( 927 calls) cdiaghg:inve : 0.29s CPU 0.32s WALL ( 927 calls) cdiaghg:para : 0.58s CPU 0.58s WALL ( 1854 calls) Called by h_psi: h_psi:vloc : 32.90s CPU 33.18s WALL ( 939 calls) h_psi:vnl : 4.46s CPU 4.54s WALL ( 939 calls) add_vuspsi : 2.35s CPU 2.36s WALL ( 939 calls) General routines calbec : 2.93s CPU 3.00s WALL ( 1167 calls) fft : 0.12s CPU 0.13s WALL ( 376 calls) fftw : 37.41s CPU 37.73s WALL ( 192748 calls) Parallel routines fft_scatter : 12.31s CPU 12.17s WALL ( 193124 calls) PWSCF : 1m14.85s CPU 1m16.85s WALL This run was terminated on: 14:18:39 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=