Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 23:33:10 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 24 20 5 1152 862 127 Max 25 21 6 1161 885 136 Sum 1785 1467 419 83335 62797 9509 bravais-lattice index = 14 lattice parameter (alat) = 7.8631 a.u. unit-cell volume = 1490.9763 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 7.863150 celldm(2)= 1.631819 celldm(3)= 1.879356 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 1.631819 0.000000 ) a(3) = ( 0.000000 0.000000 1.879356 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.612813 -0.000000 ) b(3) = ( 0.000000 0.000000 0.532097 ) PseudoPot. # 1 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 PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) H 1.00 1.00790 H( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8159096 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9396780 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8159096 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9396780 ) 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 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8159096 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9396780 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8159096 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9396780 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1773657), wk = 0.0370370 k( 3) = ( 0.0000000 0.2042710 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.2042710 0.1773657), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1773657), wk = 0.0740741 k( 7) = ( 0.1666667 0.2042710 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.2042710 0.1773657), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1773657), wk = 0.0740741 k( 11) = ( 0.3333333 0.2042710 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.2042710 0.1773657), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1773657), wk = 0.0370370 k( 15) = ( -0.5000000 0.2042710 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.2042710 0.1773657), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 83335 G-vectors FFT dimensions: ( 40, 64, 72) Smooth grid: 62797 G-vectors FFT dimensions: ( 36, 60, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 224, 58) NL pseudopotentials 0.27 Mb ( 112, 156) Each V/rho on FFT grid 0.04 Mb ( 2560) Each G-vector array 0.01 Mb ( 1154) G-vector shells 0.00 Mb ( 579) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 224, 232) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.28 Mb ( 156, 2, 58) Arrays for rho mixing 0.31 Mb ( 2560, 8) Initial potential from superposition of free atoms starting charge 47.93177, renormalised to 48.00000 Starting wfc are 56 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 3.1 secs per-process dynamical memory: 28.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.1 total cpu time spent up to now is 6.7 secs total energy = -260.81244509 Ry Harris-Foulkes estimate = -261.13954538 Ry estimated scf accuracy < 0.66301239 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-03, avg # of iterations = 2.9 total cpu time spent up to now is 9.2 secs total energy = -260.92993897 Ry Harris-Foulkes estimate = -260.93877647 Ry estimated scf accuracy < 0.01976122 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 4.12E-05, avg # of iterations = 7.8 total cpu time spent up to now is 13.3 secs total energy = -260.93630155 Ry Harris-Foulkes estimate = -260.93572646 Ry estimated scf accuracy < 0.00095684 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-06, avg # of iterations = 8.4 total cpu time spent up to now is 18.0 secs total energy = -260.93654329 Ry Harris-Foulkes estimate = -260.93654865 Ry estimated scf accuracy < 0.00015723 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-07, avg # of iterations = 3.0 total cpu time spent up to now is 20.7 secs total energy = -260.93656947 Ry Harris-Foulkes estimate = -260.93657273 Ry estimated scf accuracy < 0.00005207 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 23.4 secs total energy = -260.93657750 Ry Harris-Foulkes estimate = -260.93657742 Ry estimated scf accuracy < 0.00000906 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-08, avg # of iterations = 1.9 total cpu time spent up to now is 25.5 secs total energy = -260.93657810 Ry Harris-Foulkes estimate = -260.93657822 Ry estimated scf accuracy < 0.00000078 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-09, avg # of iterations = 3.0 total cpu time spent up to now is 28.4 secs total energy = -260.93657839 Ry Harris-Foulkes estimate = -260.93657844 Ry estimated scf accuracy < 0.00000043 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.97E-10, avg # of iterations = 1.1 total cpu time spent up to now is 30.4 secs total energy = -260.93657839 Ry Harris-Foulkes estimate = -260.93657840 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-10, avg # of iterations = 3.0 total cpu time spent up to now is 33.1 secs total energy = -260.93657840 Ry Harris-Foulkes estimate = -260.93657841 Ry estimated scf accuracy < 0.00000003 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.84E-11, avg # of iterations = 3.0 total cpu time spent up to now is 35.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7841 PWs) bands (ev): -21.1950 -21.1950 -21.1151 -21.1151 -21.1084 -21.1084 -21.0990 -21.0990 -7.8987 -7.8987 -7.8512 -7.8512 -7.8363 -7.8363 -7.5428 -7.5428 -6.0861 -6.0861 -6.0453 -6.0453 -5.9756 -5.9756 -5.7288 -5.7288 -5.6221 -5.6221 -5.5582 -5.5582 -5.4456 -5.4456 -5.4242 -5.4242 1.6444 1.6444 3.1707 3.1707 3.8106 3.8106 3.9037 3.9037 4.0307 4.0307 4.2355 4.2355 4.6136 4.6136 4.7503 4.7503 8.3745 8.3745 8.6836 8.6836 8.9672 8.9672 9.2511 9.2511 9.5037 9.5040 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1774 ( 7880 PWs) bands (ev): -21.1799 -21.1799 -21.1449 -21.1449 -21.0965 -21.0965 -21.0963 -21.0963 -7.8952 -7.8952 -7.8820 -7.8820 -7.7342 -7.7342 -7.6012 -7.6012 -6.0938 -6.0938 -6.0779 -6.0779 -5.8287 -5.8287 -5.7224 -5.7224 -5.6322 -5.6322 -5.5820 -5.5820 -5.5436 -5.5436 -5.4668 -5.4668 2.0789 2.0789 3.0579 3.0579 3.4876 3.4876 3.9673 3.9673 4.1628 4.1628 4.3024 4.3024 4.5126 4.5126 4.6360 4.6360 8.0698 8.0698 8.5402 8.5402 8.5417 8.5417 8.7603 8.7603 9.4534 9.4534 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2043-0.0000 ( 7878 PWs) bands (ev): -21.1718 -21.1718 -21.1255 -21.1255 -21.1128 -21.1128 -21.1078 -21.1078 -7.8733 -7.8733 -7.8665 -7.8665 -7.7929 -7.7929 -7.6230 -7.6230 -6.0742 -6.0742 -6.0355 -6.0355 -5.9347 -5.9347 -5.6479 -5.6479 -5.6099 -5.6099 -5.5695 -5.5695 -5.5248 -5.5248 -5.4718 -5.4718 2.1402 2.1402 2.9771 2.9771 3.5588 3.5588 3.6499 3.6499 4.1847 4.1847 4.2805 4.2805 4.5588 4.5588 4.7601 4.7601 8.3492 8.3492 8.4588 8.4588 8.5061 8.5061 8.8855 8.8855 9.2785 9.2786 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2043 0.1774 ( 7867 PWs) bands (ev): -21.1600 -21.1600 -21.1345 -21.1345 -21.1161 -21.1161 -21.1076 -21.1076 -7.8637 -7.8637 -7.8245 -7.8245 -7.7793 -7.7793 -7.6727 -7.6727 -6.0473 -6.0473 -5.9830 -5.9830 -5.9169 -5.9169 -5.7307 -5.7307 -5.6358 -5.6358 -5.5883 -5.5883 -5.5314 -5.5314 -5.4894 -5.4894 2.5097 2.5097 3.1947 3.1947 3.3634 3.3634 3.7596 3.7596 4.0908 4.0908 4.2003 4.2003 4.4065 4.4065 4.5300 4.5300 8.0739 8.0739 8.2670 8.2670 8.3758 8.3758 8.6320 8.6320 9.5199 9.5199 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000-0.0000 ( 7875 PWs) bands (ev): -21.1810 -21.1810 -21.1116 -21.1116 -21.0994 -21.0994 -21.0912 -21.0912 -7.9042 -7.9042 -7.8646 -7.8646 -7.8391 -7.8391 -7.5951 -7.5951 -6.0935 -6.0935 -6.0212 -6.0212 -5.9562 -5.9562 -5.7955 -5.7955 -5.7120 -5.7120 -5.6418 -5.6418 -5.5707 -5.5707 -5.4403 -5.4403 1.9843 1.9843 3.3315 3.3315 3.9279 3.9279 3.9497 3.9497 4.0147 4.0147 4.1688 4.1688 4.4271 4.4271 4.5481 4.5481 8.4754 8.4754 8.5662 8.5662 8.8176 8.8176 9.0274 9.0274 9.3508 9.3508 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.0000 0.1774 ( 7863 PWs) bands (ev): -21.1675 -21.1675 -21.1363 -21.1363 -21.0900 -21.0900 -21.0894 -21.0894 -7.9009 -7.9009 -7.8888 -7.8888 -7.7593 -7.7593 -7.6467 -7.6467 -6.0841 -6.0841 -6.0492 -6.0492 -5.8616 -5.8616 -5.7953 -5.7953 -5.7152 -5.7152 -5.6628 -5.6628 -5.6051 -5.6051 -5.4897 -5.4897 2.3616 2.3616 3.2391 3.2391 3.5750 3.5750 3.9845 3.9845 4.0970 4.0970 4.2132 4.2132 4.3413 4.3413 4.4667 4.4667 8.2455 8.2455 8.6888 8.6888 8.7140 8.7140 8.8531 8.8531 9.2216 9.2216 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2043-0.0000 ( 7866 PWs) bands (ev): -21.1593 -21.1593 -21.1158 -21.1158 -21.1080 -21.1080 -21.1005 -21.1005 -7.8894 -7.8894 -7.8596 -7.8596 -7.8124 -7.8124 -7.6656 -7.6656 -6.1081 -6.1081 -5.9978 -5.9978 -5.9509 -5.9509 -5.7211 -5.7211 -5.6830 -5.6830 -5.6294 -5.6294 -5.5983 -5.5983 -5.5206 -5.5206 2.4257 2.4257 3.1776 3.1776 3.6888 3.6888 3.7995 3.7995 4.1449 4.1449 4.1975 4.1975 4.3909 4.3909 4.5528 4.5528 8.1974 8.1974 8.2991 8.2991 8.6057 8.6057 8.7251 8.7251 9.1118 9.1118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2043 0.1774 ( 7862 PWs) bands (ev): -21.1488 -21.1488 -21.1260 -21.1260 -21.1081 -21.1081 -21.1008 -21.1008 -7.8739 -7.8739 -7.8397 -7.8397 -7.7980 -7.7980 -7.7092 -7.7092 -6.0574 -6.0574 -5.9872 -5.9872 -5.9271 -5.9271 -5.7901 -5.7901 -5.7046 -5.7046 -5.6513 -5.6513 -5.5836 -5.5836 -5.5350 -5.5350 2.7448 2.7448 3.3798 3.3798 3.4936 3.4936 3.8336 3.8336 4.0562 4.0562 4.1213 4.1213 4.2590 4.2590 4.3572 4.3572 8.1247 8.1247 8.3449 8.3449 8.5028 8.5028 8.7064 8.7064 9.2382 9.2383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 7831 PWs) bands (ev): -21.1488 -21.1488 -21.1085 -21.1085 -21.0808 -21.0808 -21.0761 -21.0761 -7.9208 -7.9208 -7.8980 -7.8980 -7.8496 -7.8496 -7.7193 -7.7193 -6.1035 -6.1035 -6.0155 -6.0155 -5.9626 -5.9626 -5.9043 -5.9043 -5.8115 -5.8115 -5.7775 -5.7775 -5.7356 -5.7356 -5.4990 -5.4990 2.7889 2.7889 3.6005 3.6005 3.8044 3.8044 3.8605 3.8605 3.9626 3.9626 4.0482 4.0482 4.1505 4.1505 4.2571 4.2571 8.0087 8.0087 8.1594 8.1594 8.7608 8.7609 8.8866 8.8866 9.1146 9.1146 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.1774 ( 7845 PWs) bands (ev): -21.1402 -21.1402 -21.1209 -21.1209 -21.0773 -21.0773 -21.0758 -21.0758 -7.9176 -7.9176 -7.9083 -7.9083 -7.8181 -7.8181 -7.7542 -7.7542 -6.0876 -6.0876 -6.0133 -6.0133 -5.9624 -5.9624 -5.9084 -5.9084 -5.8564 -5.8564 -5.8154 -5.8154 -5.6235 -5.6235 -5.5190 -5.5190 2.9711 2.9711 3.4685 3.4685 3.6164 3.6164 3.7877 3.7877 3.8829 3.8829 3.9682 3.9682 4.2169 4.2169 4.2941 4.2941 8.2016 8.2016 8.7093 8.7093 8.7560 8.7560 8.9616 8.9616 9.1124 9.1124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2043-0.0000 ( 7859 PWs) bands (ev): -21.1310 -21.1310 -21.1012 -21.1012 -21.0955 -21.0955 -21.0866 -21.0866 -7.9114 -7.9114 -7.8696 -7.8696 -7.8595 -7.8595 -7.7677 -7.7677 -6.1515 -6.1515 -6.0265 -6.0265 -5.9607 -5.9607 -5.8758 -5.8758 -5.8117 -5.8117 -5.7217 -5.7217 -5.6636 -5.6636 -5.5691 -5.5691 3.0731 3.0731 3.5505 3.5505 3.7818 3.7818 3.8142 3.8142 3.9668 3.9668 4.0994 4.0994 4.1237 4.1237 4.2897 4.2897 7.7031 7.7031 7.9656 7.9656 8.4548 8.4548 8.6341 8.6341 9.1077 9.1077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2043 0.1774 ( 7857 PWs) bands (ev): -21.1245 -21.1245 -21.1103 -21.1103 -21.0920 -21.0920 -21.0877 -21.0877 -7.8999 -7.8999 -7.8795 -7.8795 -7.8441 -7.8441 -7.7967 -7.7967 -6.1005 -6.1005 -6.0354 -6.0354 -5.9777 -5.9777 -5.9410 -5.9410 -5.7758 -5.7758 -5.7246 -5.7246 -5.6240 -5.6240 -5.5754 -5.5754 3.1769 3.1769 3.5226 3.5226 3.5701 3.5701 3.7458 3.7458 3.9567 3.9567 4.0232 4.0232 4.1711 4.1711 4.2555 4.2555 8.0071 8.0071 8.2552 8.2552 8.5642 8.5642 8.7196 8.7196 9.2687 9.2687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 7812 PWs) bands (ev): -21.1198 -21.1198 -21.1198 -21.1198 -21.0700 -21.0700 -21.0700 -21.0700 -7.9258 -7.9258 -7.9258 -7.9258 -7.8239 -7.8239 -7.8239 -7.8239 -6.0763 -6.0763 -6.0763 -6.0763 -5.9637 -5.9637 -5.9637 -5.9637 -5.8747 -5.8747 -5.8747 -5.8747 -5.6089 -5.6089 -5.6089 -5.6089 3.5815 3.5815 3.5815 3.5815 3.7301 3.7301 3.7301 3.7301 3.9142 3.9142 3.9142 3.9142 3.9698 3.9698 3.9698 3.9698 8.2184 8.2184 8.2184 8.2184 8.3579 8.3579 8.3579 8.3579 9.1577 9.1577 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1774 ( 7834 PWs) bands (ev): -21.1197 -21.1197 -21.1197 -21.1197 -21.0700 -21.0700 -21.0700 -21.0700 -7.9251 -7.9251 -7.9229 -7.9229 -7.8358 -7.8358 -7.8346 -7.8346 -6.0893 -6.0893 -6.0415 -6.0415 -6.0112 -6.0112 -5.9853 -5.9853 -5.8767 -5.8767 -5.8506 -5.8506 -5.5734 -5.5734 -5.5691 -5.5691 3.4540 3.4540 3.4600 3.4600 3.5692 3.5692 3.5856 3.5856 3.7515 3.7515 3.7519 3.7519 4.2414 4.2414 4.2647 4.2647 8.3190 8.3190 8.3474 8.3474 8.9218 8.9218 8.9888 8.9888 9.1325 9.1325 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2043 0.0000 ( 7832 PWs) bands (ev): -21.1073 -21.1073 -21.1073 -21.1073 -21.0824 -21.0824 -21.0824 -21.0824 -7.9096 -7.9096 -7.9096 -7.9096 -7.8500 -7.8500 -7.8500 -7.8500 -6.1238 -6.1238 -6.1238 -6.1238 -5.9685 -5.9685 -5.9685 -5.9685 -5.7905 -5.7905 -5.7905 -5.7905 -5.6246 -5.6246 -5.6246 -5.6246 3.6284 3.6284 3.6284 3.6284 3.6923 3.6923 3.6923 3.6923 3.9921 3.9921 3.9921 3.9921 4.0537 4.0537 4.0537 4.0537 8.0018 8.0018 8.0018 8.0018 8.2788 8.2788 8.2788 8.2788 8.9003 8.9003 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2043 0.1774 ( 7836 PWs) bands (ev): -21.1073 -21.1073 -21.1073 -21.1073 -21.0825 -21.0825 -21.0825 -21.0825 -7.9094 -7.9094 -7.9090 -7.9090 -7.8611 -7.8611 -7.8604 -7.8604 -6.1027 -6.1027 -6.0930 -6.0930 -6.0275 -6.0275 -6.0197 -6.0197 -5.7642 -5.7642 -5.7451 -5.7451 -5.6060 -5.6060 -5.6043 -5.6043 3.3959 3.3959 3.3979 3.3979 3.5291 3.5291 3.5443 3.5443 4.0545 4.0545 4.0610 4.0610 4.2066 4.2066 4.2223 4.2223 8.2157 8.2157 8.2206 8.2206 8.5436 8.5436 8.5589 8.5589 9.1344 9.1345 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7010 ev ! total energy = -260.93657841 Ry Harris-Foulkes estimate = -260.93657841 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.36838501 Ry hartree contribution = 28.40866922 Ry xc contribution = -86.90192517 Ry ewald contribution = -177.07493746 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file BaH2.save init_run : 1.28s CPU 1.37s WALL ( 1 calls) electrons : 31.94s CPU 32.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.68s CPU 0.71s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 27.29s CPU 27.81s WALL ( 11 calls) sum_band : 3.90s CPU 3.97s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.03s CPU 0.03s WALL ( 12 calls) newd : 0.70s CPU 0.72s WALL ( 12 calls) mix_rho : 0.03s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 368 calls) cegterg : 26.41s CPU 26.83s WALL ( 176 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.81s WALL ( 176 calls) addusdens : 0.20s CPU 0.20s WALL ( 11 calls) Called by *egterg: h_psi : 15.06s CPU 15.43s WALL ( 883 calls) s_psi : 0.72s CPU 0.75s WALL ( 883 calls) g_psi : 0.02s CPU 0.02s WALL ( 691 calls) cdiaghg : 9.04s CPU 9.06s WALL ( 867 calls) cegterg:over : 0.92s CPU 0.85s WALL ( 691 calls) cegterg:upda : 0.63s CPU 0.63s WALL ( 691 calls) cegterg:last : 0.15s CPU 0.21s WALL ( 176 calls) cdiaghg:chol : 0.36s CPU 0.40s WALL ( 867 calls) cdiaghg:inve : 0.22s CPU 0.21s WALL ( 867 calls) cdiaghg:para : 0.47s CPU 0.50s WALL ( 1734 calls) Called by h_psi: h_psi:vloc : 13.21s CPU 13.60s WALL ( 883 calls) h_psi:vnl : 1.82s CPU 1.81s WALL ( 883 calls) add_vuspsi : 0.92s CPU 0.91s WALL ( 883 calls) General routines calbec : 1.19s CPU 1.18s WALL ( 1059 calls) fft : 0.05s CPU 0.09s WALL ( 356 calls) ffts : 0.02s CPU 0.02s WALL ( 92 calls) fftw : 15.18s CPU 15.66s WALL ( 129916 calls) interpolate : 0.03s CPU 0.05s WALL ( 92 calls) Parallel routines fft_scatter : 10.64s CPU 11.00s WALL ( 130364 calls) PWSCF : 36.10s CPU 38.53s WALL This run was terminated on: 23:33:49 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=