Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2:48 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 52 41 12 1010 699 114 Max 53 42 13 1013 712 117 Sum 1901 1489 437 36417 25329 4129 bravais-lattice index = 14 lattice parameter (alat) = 11.1522 a.u. unit-cell volume = 801.3347 (a.u.)^3 number of atoms/cell = 1 number of atomic types = 1 number of electrons = 10.00 number of Kohn-Sham states= 18 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)= 11.152243 celldm(2)= 1.000000 celldm(3)= 0.577733 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 0.577733 ) 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 1.730903 ) 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) 16 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] 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 = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2472718), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.4945437), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.7418155), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.2472718), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.4945437), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.7418155), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.2472718), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.4945437), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.7418155), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.2472718), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.4945437), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.7418155), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.2472718), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.4945437), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.7418155), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.2472718), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.4945437), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.7418155), wk = 0.0178571 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0357143 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.0714286 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.0714286 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.0714286 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0178571 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0357143 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0357143 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0357143 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0357143 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.0714286 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.0714286 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.0714286 k( 17) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0357143 k( 18) = ( 0.2500000 -0.5000000 0.1428571), wk = 0.0714286 k( 19) = ( 0.2500000 -0.5000000 0.2857143), wk = 0.0714286 k( 20) = ( 0.2500000 -0.5000000 0.4285714), wk = 0.0714286 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0089286 k( 22) = ( -0.5000000 -0.5000000 0.1428571), wk = 0.0178571 k( 23) = ( -0.5000000 -0.5000000 0.2857143), wk = 0.0178571 k( 24) = ( -0.5000000 -0.5000000 0.4285714), wk = 0.0178571 Dense grid: 36417 G-vectors FFT dimensions: ( 50, 50, 30) Smooth grid: 25329 G-vectors FFT dimensions: ( 45, 45, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 184, 18) NL pseudopotentials 0.05 Mb ( 92, 35) Each V/rho on FFT grid 0.04 Mb ( 2500) Each G-vector array 0.01 Mb ( 1013) G-vector shells 0.00 Mb ( 486) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 184, 72) Each subspace H/S matrix 0.00 Mb ( 18, 18) Each matrix 0.02 Mb ( 35, 2, 18) Arrays for rho mixing 0.31 Mb ( 2500, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 9.98296, renormalised to 10.00000 Starting wfc are 10 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 1.6 secs per-process dynamical memory: 15.2 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.0 total cpu time spent up to now is 2.7 secs total energy = -62.66188335 Ry Harris-Foulkes estimate = -62.71666343 Ry estimated scf accuracy < 0.10230233 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 3.5 total cpu time spent up to now is 3.4 secs total energy = -62.68125572 Ry Harris-Foulkes estimate = -62.71156585 Ry estimated scf accuracy < 0.07468360 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 1.7 total cpu time spent up to now is 3.9 secs total energy = -62.69464734 Ry Harris-Foulkes estimate = -62.69469079 Ry estimated scf accuracy < 0.00046610 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.66E-06, avg # of iterations = 8.3 total cpu time spent up to now is 5.1 secs total energy = -62.69484099 Ry Harris-Foulkes estimate = -62.69484804 Ry estimated scf accuracy < 0.00001995 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-07, avg # of iterations = 2.2 total cpu time spent up to now is 5.7 secs total energy = -62.69484484 Ry Harris-Foulkes estimate = -62.69484430 Ry estimated scf accuracy < 0.00000149 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-08, avg # of iterations = 2.6 total cpu time spent up to now is 6.3 secs total energy = -62.69484533 Ry Harris-Foulkes estimate = -62.69484535 Ry estimated scf accuracy < 0.00000012 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-09, avg # of iterations = 2.2 total cpu time spent up to now is 6.9 secs total energy = -62.69484534 Ry Harris-Foulkes estimate = -62.69484535 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-10, avg # of iterations = 2.5 total cpu time spent up to now is 7.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3161 PWs) bands (ev): -27.4792 -27.4792 -13.8715 -13.8715 -12.0999 -12.0999 -11.1686 -11.1686 0.2523 0.2523 1.8212 1.8212 2.2758 2.2758 3.6788 3.6788 5.0638 5.0640 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2473 ( 3181 PWs) bands (ev): -27.4299 -27.4299 -13.9022 -13.9022 -12.0430 -12.0430 -11.5436 -11.5436 0.6511 0.6511 2.4973 2.4973 2.6997 2.6997 3.8581 3.8581 4.3570 4.3570 occupation numbers 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 k = 0.0000 0.0000 0.4945 ( 3165 PWs) bands (ev): -27.3156 -27.3156 -14.0639 -14.0639 -12.1612 -12.1612 -11.9107 -11.9107 1.5256 1.5256 3.0007 3.0007 3.0756 3.0756 3.1414 3.1414 4.3416 4.3416 occupation numbers 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 k = 0.0000 0.0000 0.7418 ( 3144 PWs) bands (ev): -27.2201 -27.2201 -14.3118 -14.3118 -12.4463 -12.4463 -11.7996 -11.7996 2.1525 2.1525 2.2040 2.2040 2.7635 2.7635 3.9166 3.9166 4.4905 4.4905 occupation numbers 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 0.2500-0.0000 ( 3182 PWs) bands (ev): -27.4791 -27.4791 -13.8733 -13.8733 -12.1035 -12.1035 -11.1692 -11.1692 0.5220 0.5220 1.8521 1.8521 2.3213 2.3213 3.3632 3.3632 4.2779 4.2779 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2473 ( 3169 PWs) bands (ev): -27.4298 -27.4298 -13.9037 -13.9037 -12.0464 -12.0464 -11.5442 -11.5442 0.9462 0.9462 2.4843 2.4843 2.7056 2.7056 3.5489 3.5489 4.1477 4.1478 occupation numbers 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 k = 0.0000 0.2500 0.4945 ( 3165 PWs) bands (ev): -27.3155 -27.3155 -14.0646 -14.0646 -12.1619 -12.1619 -11.9135 -11.9135 1.7444 1.7444 2.6638 2.6638 3.0866 3.0866 3.6338 3.6338 4.1110 4.1111 occupation numbers 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 k = 0.0000 0.2500 0.7418 ( 3150 PWs) bands (ev): -27.2200 -27.2200 -14.3120 -14.3120 -12.4472 -12.4472 -11.8020 -11.8020 1.8708 1.8708 2.2038 2.2038 3.1523 3.1523 4.1435 4.1435 4.6931 4.6933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 3166 PWs) bands (ev): -27.4790 -27.4790 -13.8750 -13.8750 -12.1070 -12.1070 -11.1698 -11.1698 0.8873 0.8873 2.0094 2.0094 2.1082 2.1082 3.1459 3.1459 3.8172 3.8172 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0360 0.0360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2473 ( 3166 PWs) bands (ev): -27.4297 -27.4297 -13.9052 -13.9052 -12.0497 -12.0497 -11.5448 -11.5448 1.4322 1.4322 2.1885 2.1885 2.7328 2.7328 3.3477 3.3477 4.0119 4.0120 occupation numbers 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 k = 0.0000-0.5000 0.4945 ( 3146 PWs) bands (ev): -27.3154 -27.3154 -14.0654 -14.0654 -12.1627 -12.1627 -11.9163 -11.9163 2.0952 2.0952 2.3453 2.3453 3.1325 3.1325 3.9018 3.9020 4.4297 4.4301 occupation numbers 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 k = 0.0000-0.5000 0.7418 ( 3170 PWs) bands (ev): -27.2199 -27.2199 -14.3122 -14.3122 -12.4480 -12.4480 -11.8043 -11.8043 1.6730 1.6730 2.2276 2.2276 3.4621 3.4621 4.5403 4.5403 4.9895 4.9897 occupation numbers 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 k = 0.2500 0.2500-0.0000 ( 3173 PWs) bands (ev): -27.4790 -27.4790 -13.8750 -13.8750 -12.1069 -12.1069 -11.1698 -11.1698 0.7868 0.7868 1.8958 1.8958 2.4750 2.4750 2.9103 2.9103 4.6795 4.6795 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9937 0.9937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2473 ( 3175 PWs) bands (ev): -27.4297 -27.4297 -13.9051 -13.9051 -12.0497 -12.0497 -11.5448 -11.5448 1.2512 1.2512 2.6058 2.6058 2.6677 2.6677 3.1483 3.1483 4.3260 4.3261 occupation numbers 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 k = 0.2500 0.2500 0.4945 ( 3168 PWs) bands (ev): -27.3154 -27.3154 -14.0654 -14.0654 -12.1626 -12.1626 -11.9163 -11.9163 1.9290 1.9290 2.5682 2.5682 3.2585 3.2585 3.7246 3.7246 3.8279 3.8279 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9322 0.9322 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.7418 ( 3165 PWs) bands (ev): -27.2199 -27.2199 -14.3122 -14.3122 -12.4480 -12.4480 -11.8044 -11.8044 1.8747 1.8747 1.9651 1.9651 3.6008 3.6008 4.2902 4.2902 4.4668 4.4668 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9987 0.9987 0.4921 0.4921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 3172 PWs) bands (ev): -27.4789 -27.4789 -13.8767 -13.8767 -12.1104 -12.1104 -11.1705 -11.1705 1.1192 1.1192 2.1206 2.1206 2.2089 2.2089 2.9987 2.9987 3.8275 3.8275 occupation numbers 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 k = 0.2500-0.5000 0.2473 ( 3168 PWs) bands (ev): -27.4296 -27.4296 -13.9066 -13.9066 -12.0529 -12.0529 -11.5454 -11.5454 1.7879 1.7879 2.2608 2.2608 2.7577 2.7577 3.0950 3.0950 4.0117 4.0117 occupation numbers 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 k = 0.2500-0.5000 0.4945 ( 3172 PWs) bands (ev): -27.3153 -27.3153 -14.0662 -14.0662 -12.1633 -12.1633 -11.9191 -11.9191 2.1946 2.1946 2.3983 2.3983 3.4100 3.4100 3.4443 3.4443 4.4646 4.4646 occupation numbers 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 = 0.2500-0.5000 0.7418 ( 3188 PWs) bands (ev): -27.2198 -27.2198 -14.3124 -14.3124 -12.4489 -12.4489 -11.8067 -11.8067 1.7200 1.7200 1.9676 1.9676 4.0276 4.0276 4.1760 4.1760 5.0773 5.0773 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4473 0.4473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 3184 PWs) bands (ev): -27.4788 -27.4788 -13.8784 -13.8784 -12.1139 -12.1139 -11.1711 -11.1711 1.3260 1.3260 2.1349 2.1349 2.7955 2.7955 2.9621 2.9621 3.5122 3.5122 occupation numbers 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 k =-0.5000-0.5000 0.2473 ( 3160 PWs) bands (ev): -27.4295 -27.4295 -13.9081 -13.9081 -12.0562 -12.0562 -11.5459 -11.5459 2.3098 2.3098 2.3688 2.3688 2.7694 2.7694 2.9164 2.9165 3.7810 3.7810 occupation numbers 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 =-0.5000-0.5000 0.4945 ( 3188 PWs) bands (ev): -27.3152 -27.3152 -14.0669 -14.0669 -12.1640 -12.1640 -11.9219 -11.9219 2.3181 2.3181 2.4209 2.4209 3.0427 3.0427 4.1305 4.1305 4.6309 4.6316 occupation numbers 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 =-0.5000-0.5000 0.7418 ( 3160 PWs) bands (ev): -27.2197 -27.2197 -14.3127 -14.3127 -12.4497 -12.4497 -11.8091 -11.8091 1.7513 1.7513 1.7966 1.7966 3.9489 3.9489 5.0850 5.0850 5.1653 5.1653 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.9647 ev ! total energy = -62.69484534 Ry Harris-Foulkes estimate = -62.69484534 Ry estimated scf accuracy < 8.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -31.88416310 Ry hartree contribution = 16.60896750 Ry xc contribution = -20.17243817 Ry ewald contribution = -27.24696782 Ry smearing contrib. (-TS) = -0.00024375 Ry convergence has been achieved in 8 iterations Writing output data file Ba.save init_run : 0.42s CPU 0.46s WALL ( 1 calls) electrons : 5.70s CPU 5.92s WALL ( 1 calls) Called by init_run: wfcinit : 0.16s CPU 0.18s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 4.68s CPU 4.83s WALL ( 8 calls) sum_band : 0.80s CPU 0.83s WALL ( 8 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.02s CPU 0.02s WALL ( 9 calls) newd : 0.21s CPU 0.21s WALL ( 9 calls) mix_rho : 0.01s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.01s WALL ( 408 calls) cegterg : 4.50s CPU 4.58s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.18s CPU 0.20s WALL ( 192 calls) addusdens : 0.11s CPU 0.12s WALL ( 8 calls) Called by *egterg: h_psi : 2.67s CPU 2.78s WALL ( 939 calls) s_psi : 0.04s CPU 0.06s WALL ( 939 calls) g_psi : 0.01s CPU 0.01s WALL ( 723 calls) cdiaghg : 1.53s CPU 1.54s WALL ( 915 calls) cegterg:over : 0.14s CPU 0.10s WALL ( 723 calls) cegterg:upda : 0.08s CPU 0.09s WALL ( 723 calls) cegterg:last : 0.06s CPU 0.04s WALL ( 221 calls) cdiaghg:chol : 0.10s CPU 0.09s WALL ( 915 calls) cdiaghg:inve : 0.05s CPU 0.02s WALL ( 915 calls) cdiaghg:para : 0.14s CPU 0.12s WALL ( 1830 calls) Called by h_psi: h_psi:vloc : 2.54s CPU 2.62s WALL ( 939 calls) h_psi:vnl : 0.12s CPU 0.15s WALL ( 939 calls) add_vuspsi : 0.06s CPU 0.07s WALL ( 939 calls) General routines calbec : 0.09s CPU 0.09s WALL ( 1131 calls) fft : 0.04s CPU 0.04s WALL ( 263 calls) ffts : 0.00s CPU 0.01s WALL ( 68 calls) fftw : 2.84s CPU 2.93s WALL ( 46892 calls) interpolate : 0.01s CPU 0.02s WALL ( 68 calls) Parallel routines fft_scatter : 1.26s CPU 1.26s WALL ( 47223 calls) PWSCF : 7.49s CPU 8.34s WALL This run was terminated on: 14: 2:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=