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 = 5.2 total cpu time spent up to now is 7.9 secs total energy = -558.20712487 Ry Harris-Foulkes estimate = -559.01561692 Ry estimated scf accuracy < 1.04062832 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 3.7 total cpu time spent up to now is 12.3 secs total energy = -556.44323631 Ry Harris-Foulkes estimate = -561.14519448 Ry estimated scf accuracy < 27.30786083 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 5.2 total cpu time spent up to now is 17.3 secs total energy = -557.80762943 Ry Harris-Foulkes estimate = -559.64870987 Ry estimated scf accuracy < 19.31029483 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-03, avg # of iterations = 4.7 total cpu time spent up to now is 21.7 secs total energy = -558.79349124 Ry Harris-Foulkes estimate = -558.81759751 Ry estimated scf accuracy < 0.15056623 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-04, avg # of iterations = 3.7 total cpu time spent up to now is 25.1 secs total energy = -558.79526277 Ry Harris-Foulkes estimate = -558.80474070 Ry estimated scf accuracy < 0.10238507 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 1.1 total cpu time spent up to now is 27.9 secs total energy = -558.79738355 Ry Harris-Foulkes estimate = -558.79861856 Ry estimated scf accuracy < 0.01854274 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-05, avg # of iterations = 3.5 total cpu time spent up to now is 31.3 secs total energy = -558.79786738 Ry Harris-Foulkes estimate = -558.79843154 Ry estimated scf accuracy < 0.00466033 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-06, avg # of iterations = 4.3 total cpu time spent up to now is 35.0 secs total energy = -558.79842228 Ry Harris-Foulkes estimate = -558.79850205 Ry estimated scf accuracy < 0.00062043 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-06, avg # of iterations = 4.2 total cpu time spent up to now is 38.5 secs total energy = -558.79847570 Ry Harris-Foulkes estimate = -558.79847602 Ry estimated scf accuracy < 0.00000240 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 5.6 total cpu time spent up to now is 44.0 secs total energy = -558.79848077 Ry Harris-Foulkes estimate = -558.79848099 Ry estimated scf accuracy < 0.00000086 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-09, avg # of iterations = 3.0 total cpu time spent up to now is 47.4 secs total energy = -558.79848087 Ry Harris-Foulkes estimate = -558.79848091 Ry estimated scf accuracy < 0.00000022 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.84E-10, avg # of iterations = 3.0 total cpu time spent up to now is 50.9 secs total energy = -558.79848090 Ry Harris-Foulkes estimate = -558.79848091 Ry estimated scf accuracy < 0.00000015 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-10, avg # of iterations = 1.0 total cpu time spent up to now is 53.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13115 PWs) bands (ev): -69.2521 -69.2521 -69.2461 -69.2461 -39.0267 -39.0267 -39.0101 -39.0101 -37.8759 -37.8759 -37.8480 -37.8480 -37.7545 -37.7545 -37.7509 -37.7509 -18.9637 -18.9637 -18.8870 -18.8870 -5.6982 -5.6982 -5.4832 -5.4832 -3.8129 -3.8129 -3.6652 -3.6652 -3.4753 -3.4753 -3.4186 -3.4186 0.4133 0.4133 1.3702 1.3702 5.9418 5.9418 7.0061 7.0061 7.2860 7.2860 7.3351 7.3351 7.8325 7.8325 7.9949 7.9949 8.0167 8.0167 8.1168 8.1168 9.0049 9.0049 9.2666 9.2666 9.2931 9.2931 9.3044 9.3044 9.3721 9.3721 9.8031 9.8031 9.9962 9.9962 10.1842 10.1842 10.2920 10.2920 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 0.3105 0.3105 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 0.1894 ( 13038 PWs) bands (ev): -69.2486 -69.2486 -69.2443 -69.2443 -39.0267 -39.0267 -39.0100 -39.0100 -37.8758 -37.8758 -37.8479 -37.8479 -37.7544 -37.7544 -37.7507 -37.7507 -18.9630 -18.9630 -18.8877 -18.8877 -5.6903 -5.6903 -5.4931 -5.4931 -3.7849 -3.7849 -3.6651 -3.6651 -3.5205 -3.5205 -3.4188 -3.4188 0.5969 0.5969 1.2639 1.2639 5.7823 5.7823 6.5872 6.5872 7.3058 7.3058 7.3551 7.3551 7.8438 7.8438 7.9685 7.9685 8.0702 8.0702 8.2005 8.2005 8.9423 8.9423 9.1322 9.1322 9.2984 9.2984 9.3295 9.3295 9.3863 9.3863 9.5530 9.5530 9.8195 9.8195 10.8982 10.8982 11.3856 11.3856 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 0.9783 0.9783 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 0.2000-0.0000 ( 13042 PWs) bands (ev): -69.2500 -69.2500 -69.2432 -69.2432 -39.0251 -39.0251 -39.0116 -39.0116 -37.8732 -37.8732 -37.8507 -37.8507 -37.7541 -37.7541 -37.7512 -37.7512 -18.9512 -18.9512 -18.8891 -18.8891 -5.7038 -5.7038 -5.5328 -5.5328 -3.8238 -3.8238 -3.7200 -3.7200 -3.5348 -3.5348 -3.4375 -3.4375 0.6805 0.6805 1.4704 1.4704 6.2643 6.2643 6.8970 6.8970 6.9475 6.9475 7.2560 7.2560 7.4341 7.4341 7.8500 7.8500 7.9691 7.9691 8.5903 8.5903 8.9213 8.9213 8.9827 8.9827 9.0889 9.0889 9.2069 9.2069 9.4286 9.4286 9.6064 9.6064 10.0631 10.0631 10.1055 10.1055 10.7088 10.7088 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 0.9953 0.9953 0.6966 0.6966 0.0009 0.0009 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 0.1894 ( 13067 PWs) bands (ev): -69.2509 -69.2509 -69.2444 -69.2444 -39.0251 -39.0251 -39.0117 -39.0117 -37.8732 -37.8732 -37.8507 -37.8507 -37.7540 -37.7540 -37.7512 -37.7512 -18.9507 -18.9507 -18.8896 -18.8896 -5.6990 -5.6990 -5.5405 -5.5405 -3.8148 -3.8148 -3.7261 -3.7261 -3.5339 -3.5339 -3.4479 -3.4479 0.8068 0.8068 1.4159 1.4159 6.0538 6.0538 6.4380 6.4380 7.1394 7.1394 7.3036 7.3036 7.3820 7.3820 7.7774 7.7774 7.9584 7.9584 8.6371 8.6371 8.7966 8.7966 9.0305 9.0305 9.1050 9.1050 9.1971 9.1971 9.3229 9.3229 9.8562 9.8562 9.9581 9.9581 10.6795 10.6795 10.7394 10.7394 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 0.0642 0.0642 0.0003 0.0003 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 0.4000-0.0000 ( 13072 PWs) bands (ev): -69.2490 -69.2490 -69.2468 -69.2468 -39.0210 -39.0210 -39.0159 -39.0159 -37.8664 -37.8664 -37.8578 -37.8578 -37.7532 -37.7532 -37.7521 -37.7521 -18.9236 -18.9236 -18.8998 -18.8998 -5.7000 -5.7000 -5.6364 -5.6364 -3.8772 -3.8772 -3.8091 -3.8091 -3.5528 -3.5528 -3.4661 -3.4661 1.2156 1.2156 1.5354 1.5354 6.2722 6.2722 6.3235 6.3235 7.0659 7.0659 7.2318 7.2318 7.4486 7.4486 7.6391 7.6391 8.2686 8.2686 8.4900 8.4900 8.5595 8.5595 8.6826 8.6826 8.7651 8.7651 8.9225 8.9225 9.0899 9.0899 9.1475 9.1475 10.1454 10.1454 10.1944 10.1944 11.0175 11.0176 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 0.9948 0.9948 0.0009 0.0009 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): -69.2495 -69.2495 -69.2475 -69.2475 -39.0210 -39.0210 -39.0159 -39.0159 -37.8664 -37.8664 -37.8578 -37.8578 -37.7532 -37.7532 -37.7521 -37.7521 -18.9234 -18.9234 -18.9000 -18.9000 -5.7002 -5.7002 -5.6402 -5.6402 -3.8827 -3.8827 -3.8194 -3.8194 -3.5347 -3.5347 -3.4624 -3.4624 1.2614 1.2614 1.5521 1.5521 5.9333 5.9333 6.1854 6.1854 7.0919 7.0919 7.2686 7.2686 7.4143 7.4143 7.4999 7.4999 8.2750 8.2750 8.5698 8.5698 8.6978 8.6978 8.7685 8.7685 8.8071 8.8071 8.9095 8.9095 9.3386 9.3386 9.6399 9.6399 9.9148 9.9148 10.0309 10.0309 10.5033 10.5033 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 0.9980 0.9980 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): -69.2494 -69.2494 -69.2469 -69.2469 -39.0239 -39.0239 -39.0130 -39.0130 -37.8712 -37.8712 -37.8530 -37.8530 -37.7538 -37.7538 -37.7513 -37.7513 -18.9402 -18.9402 -18.8898 -18.8898 -5.7074 -5.7074 -5.5716 -5.5716 -3.8151 -3.8151 -3.7677 -3.7677 -3.5978 -3.5978 -3.4574 -3.4574 0.8593 0.8593 1.5200 1.5200 6.3977 6.3977 6.7414 6.7414 6.8729 6.8729 7.2566 7.2566 7.4331 7.4331 7.6714 7.6714 8.0050 8.0050 8.6201 8.6201 8.7115 8.7115 8.7870 8.7870 8.9994 8.9994 9.1062 9.1062 9.5013 9.5013 9.7953 9.7953 9.8434 9.8434 9.9501 9.9501 10.0490 10.0490 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 0.4028 0.4028 0.0003 0.0003 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): -69.2513 -69.2513 -69.2442 -69.2442 -39.0239 -39.0239 -39.0130 -39.0130 -37.8712 -37.8712 -37.8530 -37.8530 -37.7537 -37.7537 -37.7514 -37.7514 -18.9398 -18.9398 -18.8903 -18.8903 -5.7042 -5.7042 -5.5774 -5.5774 -3.8224 -3.8224 -3.7661 -3.7661 -3.5873 -3.5873 -3.4654 -3.4654 0.9634 0.9634 1.4827 1.4827 6.1136 6.1136 6.6656 6.6656 6.8431 6.8431 7.0560 7.0560 7.4647 7.4647 7.6252 7.6252 8.0415 8.0415 8.6755 8.6755 8.6997 8.6997 8.9584 8.9584 9.0036 9.0036 9.0851 9.0851 9.3879 9.3879 9.5876 9.5876 10.0249 10.0249 10.1666 10.1666 10.6070 10.6070 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 0.9322 0.9322 0.3317 0.3317 0.0012 0.0012 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): -69.2502 -69.2502 -69.2479 -69.2479 -39.0206 -39.0206 -39.0164 -39.0164 -37.8658 -37.8658 -37.8589 -37.8589 -37.7529 -37.7529 -37.7520 -37.7520 -18.9163 -18.9163 -18.8970 -18.8970 -5.7039 -5.7039 -5.6537 -5.6537 -3.8934 -3.8934 -3.7786 -3.7786 -3.6366 -3.6366 -3.4911 -3.4911 1.2309 1.2309 1.5004 1.5004 6.1489 6.1489 6.2626 6.2626 7.1562 7.1562 7.3308 7.3308 7.5751 7.5751 7.7274 7.7274 8.1612 8.1612 8.3053 8.3053 8.5522 8.5522 8.5773 8.5773 8.8945 8.8945 8.9565 8.9565 9.2025 9.2025 9.2620 9.2620 10.0479 10.0479 10.0969 10.0969 10.3986 10.3986 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 0.9993 0.9993 0.9403 0.9403 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): -69.2497 -69.2497 -69.2468 -69.2468 -39.0206 -39.0206 -39.0164 -39.0164 -37.8658 -37.8658 -37.8589 -37.8589 -37.7529 -37.7529 -37.7520 -37.7520 -18.9162 -18.9162 -18.8972 -18.8972 -5.7038 -5.7038 -5.6562 -5.6562 -3.8998 -3.8998 -3.7870 -3.7870 -3.6242 -3.6242 -3.4880 -3.4880 1.2912 1.2912 1.5079 1.5079 5.9058 5.9058 6.0489 6.0489 7.2630 7.2630 7.4319 7.4319 7.4790 7.4790 7.5515 7.5515 8.2347 8.2347 8.4568 8.4568 8.5938 8.5938 8.7168 8.7168 8.8697 8.8697 8.9351 8.9351 9.3157 9.3157 9.4885 9.4885 9.9450 9.9450 10.0935 10.0935 10.3386 10.3386 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 0.9871 0.9871 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): -69.2486 -69.2486 -69.2476 -69.2476 -39.0194 -39.0194 -39.0178 -39.0178 -37.8640 -37.8640 -37.8614 -37.8614 -37.7523 -37.7523 -37.7519 -37.7519 -18.9022 -18.9022 -18.8948 -18.8948 -5.7104 -5.7104 -5.6921 -5.6921 -3.9027 -3.9027 -3.8071 -3.8071 -3.6627 -3.6627 -3.5516 -3.5516 1.2847 1.2847 1.3946 1.3946 5.8744 5.8744 5.9479 5.9479 7.5022 7.5022 7.6654 7.6654 7.6979 7.6979 7.9015 7.9015 8.2388 8.2388 8.2800 8.2800 8.4490 8.4490 8.4543 8.4543 8.9190 8.9190 9.1129 9.1129 9.1249 9.1249 9.3629 9.3629 9.8825 9.8825 10.0069 10.0069 10.1026 10.1026 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 0.9960 0.9960 0.0002 0.0002 0.0001 0.0001 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): -69.2494 -69.2494 -69.2480 -69.2480 -39.0194 -39.0194 -39.0179 -39.0179 -37.8640 -37.8640 -37.8614 -37.8614 -37.7523 -37.7523 -37.7519 -37.7519 -18.9021 -18.9021 -18.8949 -18.8949 -5.7100 -5.7100 -5.6925 -5.6925 -3.9047 -3.9047 -3.8027 -3.8027 -3.6692 -3.6692 -3.5539 -3.5539 1.3370 1.3370 1.4096 1.4096 5.7438 5.7438 5.9449 5.9449 7.3465 7.3465 7.4969 7.4969 7.7420 7.7420 7.7757 7.7757 8.2979 8.2979 8.4373 8.4373 8.4406 8.4406 8.5356 8.5356 8.8651 8.8651 9.0323 9.0323 9.1269 9.1269 9.3862 9.3862 9.9777 9.9777 10.0456 10.0456 10.0919 10.0919 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 0.0565 0.0565 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.9940 ev ! total energy = -558.79848090 Ry Harris-Foulkes estimate = -558.79848091 Ry estimated scf accuracy < 1.0E-08 Ry The total energy is the sum of the following terms: one-electron contribution = -403.27082330 Ry hartree contribution = 220.05671275 Ry xc contribution = -99.02259614 Ry ewald contribution = -276.56123222 Ry smearing contrib. (-TS) = -0.00054200 Ry convergence has been achieved in 13 iterations Writing output data file BaMnGe.save init_run : 1.33s CPU 1.42s WALL ( 1 calls) electrons : 50.21s CPU 50.67s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.06s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 42.51s CPU 42.87s WALL ( 13 calls) sum_band : 6.49s CPU 6.55s WALL ( 13 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 14 calls) v_h : 0.01s CPU 0.01s WALL ( 14 calls) v_xc : 0.07s CPU 0.07s WALL ( 14 calls) newd : 1.10s CPU 1.14s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.21s WALL ( 324 calls) cegterg : 39.84s CPU 40.17s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.41s WALL ( 156 calls) addusdens : 0.64s CPU 0.65s WALL ( 13 calls) Called by *egterg: h_psi : 26.64s CPU 26.87s WALL ( 745 calls) s_psi : 1.40s CPU 1.31s WALL ( 745 calls) g_psi : 0.06s CPU 0.08s WALL ( 577 calls) cdiaghg : 6.54s CPU 6.61s WALL ( 733 calls) cegterg:over : 1.94s CPU 1.95s WALL ( 577 calls) cegterg:upda : 1.90s CPU 1.89s WALL ( 577 calls) cegterg:last : 0.53s CPU 0.58s WALL ( 156 calls) cdiaghg:chol : 0.34s CPU 0.39s WALL ( 733 calls) cdiaghg:inve : 0.32s CPU 0.25s WALL ( 733 calls) cdiaghg:para : 0.45s CPU 0.45s WALL ( 1466 calls) Called by h_psi: h_psi:vloc : 23.25s CPU 23.45s WALL ( 745 calls) h_psi:vnl : 3.28s CPU 3.28s WALL ( 745 calls) add_vuspsi : 1.68s CPU 1.69s WALL ( 745 calls) General routines calbec : 2.14s CPU 2.15s WALL ( 901 calls) fft : 0.11s CPU 0.10s WALL ( 262 calls) fftw : 26.48s CPU 26.53s WALL ( 136984 calls) Parallel routines fft_scatter : 8.62s CPU 8.43s WALL ( 137246 calls) PWSCF : 54.54s CPU 56.44s WALL This run was terminated on: 14:18:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=