Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 22:41:54 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 78 65 17 3974 2977 415 Max 79 66 18 3981 3000 422 Sum 5671 4687 1261 286413 215463 30143 bravais-lattice index = 14 lattice parameter (alat) = 15.9519 a.u. unit-cell volume = 2907.4837 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 15.951933 celldm(2)= 1.000000 celldm(3)= 0.827078 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.827078 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.209075 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Na 9.00 22.98980 Na( 1.00) N 5.00 14.00670 N( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 7 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4030251), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4030251), wk = 0.2222222 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4030251), wk = 0.1481481 k( 7) = ( 0.0000000 0.3849002 -0.4030251), wk = 0.2222222 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2222222 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.2222222 Dense grid: 286413 G-vectors FFT dimensions: ( 96, 96, 75) Smooth grid: 215463 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 754, 106) NL pseudopotentials 1.53 Mb ( 377, 266) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 3979) G-vector shells 0.01 Mb ( 1827) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.88 Mb ( 754, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.86 Mb ( 266, 2, 106) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 87.88517, renormalised to 88.00000 Starting wfc are 96 randomized atomic wfcs + 10 random wfc total cpu time spent up to now is 4.8 secs per-process dynamical memory: 71.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 12.7 secs total energy = -609.66166065 Ry Harris-Foulkes estimate = -613.55096423 Ry estimated scf accuracy < 4.62812308 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 5.4 total cpu time spent up to now is 21.3 secs total energy = -607.82252744 Ry Harris-Foulkes estimate = -620.33531155 Ry estimated scf accuracy < 42.74909781 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-03, avg # of iterations = 5.0 total cpu time spent up to now is 29.4 secs total energy = -612.54904367 Ry Harris-Foulkes estimate = -612.70236426 Ry estimated scf accuracy < 0.64301415 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.31E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.5 secs total energy = -612.55735417 Ry Harris-Foulkes estimate = -612.58513113 Ry estimated scf accuracy < 0.23277187 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 39.2 secs total energy = -612.50965311 Ry Harris-Foulkes estimate = -612.56141804 Ry estimated scf accuracy < 0.13550931 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 5.4 total cpu time spent up to now is 45.7 secs total energy = -612.53177801 Ry Harris-Foulkes estimate = -612.53434418 Ry estimated scf accuracy < 0.01014749 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-05, avg # of iterations = 6.3 total cpu time spent up to now is 52.6 secs total energy = -612.53307416 Ry Harris-Foulkes estimate = -612.53318591 Ry estimated scf accuracy < 0.00068150 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-07, avg # of iterations = 5.0 total cpu time spent up to now is 59.7 secs total energy = -612.53314926 Ry Harris-Foulkes estimate = -612.53323745 Ry estimated scf accuracy < 0.00032569 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-07, avg # of iterations = 3.0 total cpu time spent up to now is 65.3 secs total energy = -612.53319345 Ry Harris-Foulkes estimate = -612.53323023 Ry estimated scf accuracy < 0.00016647 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-07, avg # of iterations = 2.1 total cpu time spent up to now is 70.5 secs total energy = -612.53320995 Ry Harris-Foulkes estimate = -612.53321184 Ry estimated scf accuracy < 0.00000820 Ry iteration # 11 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.32E-09, avg # of iterations = 3.0 total cpu time spent up to now is 76.7 secs total energy = -612.53321147 Ry Harris-Foulkes estimate = -612.53321220 Ry estimated scf accuracy < 0.00000387 Ry iteration # 12 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 82.3 secs total energy = -612.53321174 Ry Harris-Foulkes estimate = -612.53321185 Ry estimated scf accuracy < 0.00000040 Ry iteration # 13 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-10, avg # of iterations = 3.0 total cpu time spent up to now is 88.7 secs total energy = -612.53321185 Ry Harris-Foulkes estimate = -612.53321189 Ry estimated scf accuracy < 0.00000019 Ry iteration # 14 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 3.0 total cpu time spent up to now is 93.8 secs total energy = -612.53321186 Ry Harris-Foulkes estimate = -612.53321186 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 3.0 total cpu time spent up to now is 100.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 26849 PWs) bands (ev): -46.8578 -46.8578 -46.8578 -46.8578 -22.7800 -22.7800 -22.6835 -22.6835 -22.6383 -22.6383 -22.6382 -22.6382 -22.5939 -22.5939 -22.5938 -22.5938 -18.9062 -18.9062 -18.9061 -18.9061 -18.7315 -18.7315 -18.7314 -18.7314 -18.7237 -18.7237 -18.7236 -18.7236 -9.8709 -9.8709 -9.6967 -9.6967 -9.5279 -9.5279 -9.5128 -9.5128 -9.3996 -9.3996 -9.1013 -9.1013 -8.1494 -8.1494 -8.1494 -8.1494 -7.7340 -7.7340 -7.5831 -7.5831 -7.5740 -7.5740 -7.3990 -7.3990 -7.3626 -7.3626 -7.2889 -7.2889 -7.0479 -7.0479 -6.9769 -6.9769 -6.9553 -6.9553 -6.8983 -6.8983 -5.5964 -5.5964 -5.2810 -5.2810 3.2339 3.2339 3.3593 3.3593 3.5367 3.5367 3.6288 3.6288 3.7545 3.7545 3.7654 3.7654 4.0805 4.0805 4.7542 4.7542 5.7221 5.7221 5.7380 5.7380 6.1023 6.1023 6.2479 6.2479 6.3409 6.3409 6.3628 6.3628 6.5755 6.5755 6.6639 6.6639 6.8117 6.8117 6.9247 6.9247 7.0006 7.0006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4030 ( 26980 PWs) bands (ev): -46.8579 -46.8579 -46.8578 -46.8578 -22.7562 -22.7562 -22.7079 -22.7079 -22.6272 -22.6272 -22.6271 -22.6271 -22.6050 -22.6050 -22.6050 -22.6050 -18.9063 -18.9063 -18.9062 -18.9062 -18.7315 -18.7315 -18.7315 -18.7315 -18.7238 -18.7238 -18.7237 -18.7237 -9.8312 -9.8312 -9.7479 -9.7479 -9.4942 -9.4942 -9.4377 -9.4377 -9.4132 -9.4132 -9.2031 -9.2031 -8.1470 -8.1470 -8.1233 -8.1233 -7.7590 -7.7590 -7.6392 -7.6392 -7.4823 -7.4823 -7.3427 -7.3427 -7.3417 -7.3417 -7.2215 -7.2215 -7.1385 -7.1385 -7.0824 -7.0824 -6.9469 -6.9469 -6.9155 -6.9155 -5.4951 -5.4951 -5.3327 -5.3327 3.3362 3.3362 3.3909 3.3909 3.5191 3.5191 3.5648 3.5648 3.6388 3.6388 3.6400 3.6400 4.2028 4.2028 4.4826 4.4826 6.0598 6.0598 6.0722 6.0722 6.2430 6.2430 6.2576 6.2576 6.4815 6.4815 6.5307 6.5307 6.6985 6.6985 6.7820 6.7820 6.9206 6.9206 6.9643 6.9643 7.1413 7.1414 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 26932 PWs) bands (ev): -46.8578 -46.8578 -46.8578 -46.8578 -22.7773 -22.7773 -22.6809 -22.6809 -22.6411 -22.6411 -22.6383 -22.6383 -22.5965 -22.5965 -22.5938 -22.5938 -18.9062 -18.9062 -18.9062 -18.9062 -18.7315 -18.7315 -18.7315 -18.7315 -18.7237 -18.7237 -18.7237 -18.7237 -9.8532 -9.8532 -9.6986 -9.6986 -9.5215 -9.5215 -9.5045 -9.5045 -9.3895 -9.3895 -9.1139 -9.1139 -8.1549 -8.1549 -8.1496 -8.1496 -7.7137 -7.7137 -7.5783 -7.5783 -7.5628 -7.5628 -7.4019 -7.4019 -7.3798 -7.3798 -7.2871 -7.2871 -7.0604 -7.0604 -7.0123 -7.0123 -6.9769 -6.9769 -6.9320 -6.9320 -5.5922 -5.5922 -5.2479 -5.2479 3.2910 3.2910 3.4345 3.4345 3.6008 3.6008 3.7351 3.7351 3.7610 3.7610 4.0034 4.0034 4.1143 4.1143 4.7897 4.7897 5.4115 5.4115 5.7726 5.7726 5.9350 5.9350 6.1479 6.1479 6.1831 6.1831 6.2854 6.2854 6.4760 6.4760 6.6158 6.6158 6.9625 6.9625 7.3547 7.3552 7.4062 7.4062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9986 0.9986 0.0045 0.0045 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 0.3849 0.4030 ( 26923 PWs) bands (ev): -46.8578 -46.8578 -46.8578 -46.8578 -22.7535 -22.7535 -22.7053 -22.7053 -22.6300 -22.6300 -22.6272 -22.6272 -22.6077 -22.6077 -22.6050 -22.6050 -18.9062 -18.9062 -18.9062 -18.9062 -18.7315 -18.7315 -18.7315 -18.7315 -18.7237 -18.7237 -18.7237 -18.7237 -9.8162 -9.8162 -9.7406 -9.7406 -9.4875 -9.4875 -9.4289 -9.4289 -9.4129 -9.4129 -9.2116 -9.2116 -8.1516 -8.1516 -8.1296 -8.1296 -7.7387 -7.7387 -7.6247 -7.6247 -7.4798 -7.4798 -7.3533 -7.3533 -7.3404 -7.3404 -7.2312 -7.2312 -7.1497 -7.1497 -7.0941 -7.0941 -6.9854 -6.9854 -6.9509 -6.9509 -5.4858 -5.4858 -5.3100 -5.3100 3.4077 3.4077 3.5153 3.5153 3.5898 3.5898 3.6057 3.6057 3.6825 3.6825 3.7833 3.7833 4.3344 4.3344 4.7705 4.7705 5.3091 5.3091 5.8427 5.8427 5.9294 5.9294 6.1504 6.1504 6.3967 6.3967 6.5079 6.5079 6.5793 6.5793 6.7650 6.7650 6.8059 6.8059 7.0717 7.0717 7.2006 7.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7990 0.7990 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 26943 PWs) bands (ev): -46.8578 -46.8578 -46.8578 -46.8578 -22.7759 -22.7759 -22.6795 -22.6795 -22.6406 -22.6406 -22.6405 -22.6405 -22.5958 -22.5958 -22.5957 -22.5957 -18.9062 -18.9062 -18.9062 -18.9062 -18.7315 -18.7315 -18.7315 -18.7315 -18.7237 -18.7237 -18.7237 -18.7237 -9.8441 -9.8441 -9.6995 -9.6995 -9.5144 -9.5144 -9.5044 -9.5044 -9.3840 -9.3840 -9.1207 -9.1207 -8.1538 -8.1538 -8.1537 -8.1537 -7.7009 -7.7009 -7.5708 -7.5708 -7.5674 -7.5674 -7.3953 -7.3953 -7.3911 -7.3911 -7.2873 -7.2873 -7.0662 -7.0662 -7.0255 -7.0255 -6.9958 -6.9958 -6.9469 -6.9469 -5.5901 -5.5901 -5.2319 -5.2319 3.4064 3.4064 3.4724 3.4724 3.5036 3.5036 3.7379 3.7379 3.7465 3.7465 4.1296 4.1296 4.6699 4.6699 4.6894 4.6894 4.7488 4.7488 5.8835 5.8835 6.0095 6.0095 6.0190 6.0190 6.1938 6.1938 6.1971 6.1971 6.7726 6.7726 6.8280 6.8281 6.8928 6.8928 6.9219 6.9219 7.4680 7.4694 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1653 0.1653 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.4030 ( 26904 PWs) bands (ev): -46.8578 -46.8578 -46.8578 -46.8578 -22.7522 -22.7522 -22.7039 -22.7039 -22.6296 -22.6296 -22.6295 -22.6295 -22.6069 -22.6069 -22.6068 -22.6068 -18.9062 -18.9062 -18.9062 -18.9062 -18.7315 -18.7315 -18.7315 -18.7315 -18.7237 -18.7237 -18.7237 -18.7237 -9.8088 -9.8088 -9.7364 -9.7364 -9.4846 -9.4846 -9.4235 -9.4235 -9.4132 -9.4132 -9.2163 -9.2163 -8.1555 -8.1555 -8.1312 -8.1312 -7.7282 -7.7282 -7.6174 -7.6174 -7.4796 -7.4796 -7.3566 -7.3566 -7.3399 -7.3399 -7.2387 -7.2387 -7.1488 -7.1488 -7.0969 -7.0969 -7.0152 -7.0152 -6.9657 -6.9657 -5.4813 -5.4813 -5.2989 -5.2989 3.4820 3.4820 3.5162 3.5162 3.6040 3.6040 3.6451 3.6451 3.6776 3.6776 3.9075 3.9075 4.7353 4.7353 4.7637 4.7637 5.2009 5.2009 5.5003 5.5003 5.5184 5.5184 5.7871 5.7871 6.4629 6.4629 6.5162 6.5162 6.8257 6.8257 6.8264 6.8264 7.0594 7.0594 7.0976 7.0976 7.1343 7.1343 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 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 0.3849-0.4030 ( 26923 PWs) bands (ev): -46.8578 -46.8578 -46.8578 -46.8578 -22.7535 -22.7535 -22.7053 -22.7053 -22.6300 -22.6300 -22.6272 -22.6272 -22.6077 -22.6077 -22.6050 -22.6050 -18.9062 -18.9062 -18.9062 -18.9062 -18.7315 -18.7315 -18.7315 -18.7315 -18.7237 -18.7237 -18.7237 -18.7237 -9.8162 -9.8162 -9.7406 -9.7406 -9.4875 -9.4875 -9.4289 -9.4289 -9.4129 -9.4129 -9.2116 -9.2116 -8.1516 -8.1516 -8.1296 -8.1296 -7.7387 -7.7387 -7.6247 -7.6247 -7.4798 -7.4798 -7.3533 -7.3533 -7.3404 -7.3404 -7.2312 -7.2312 -7.1497 -7.1497 -7.0941 -7.0941 -6.9854 -6.9854 -6.9509 -6.9509 -5.4858 -5.4858 -5.3100 -5.3100 3.4077 3.4077 3.5153 3.5153 3.5898 3.5898 3.6057 3.6057 3.6825 3.6825 3.7833 3.7833 4.3344 4.3344 4.7705 4.7705 5.3091 5.3091 5.8427 5.8427 5.9294 5.9294 6.1504 6.1504 6.3967 6.3967 6.5079 6.5079 6.5793 6.5793 6.7650 6.7650 6.8059 6.8059 7.0717 7.0718 7.2006 7.2006 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7989 0.7989 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.8615 ev ! total energy = -612.53321186 Ry Harris-Foulkes estimate = -612.53321186 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -329.03315343 Ry hartree contribution = 189.19680718 Ry xc contribution = -162.60961467 Ry ewald contribution = -310.08667672 Ry smearing contrib. (-TS) = -0.00057423 Ry convergence has been achieved in 15 iterations Writing output data file Ba3NaN.save init_run : 2.25s CPU 2.40s WALL ( 1 calls) electrons : 92.02s CPU 95.23s WALL ( 1 calls) Called by init_run: wfcinit : 1.57s CPU 1.61s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 77.50s CPU 79.39s WALL ( 15 calls) sum_band : 12.04s CPU 12.66s WALL ( 15 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 16 calls) v_h : 0.04s CPU 0.03s WALL ( 16 calls) v_xc : 0.23s CPU 0.25s WALL ( 16 calls) newd : 1.95s CPU 2.61s WALL ( 16 calls) mix_rho : 0.25s CPU 0.25s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.22s WALL ( 217 calls) cegterg : 73.88s CPU 75.59s WALL ( 105 calls) Called by sum_band: sum_band:bec : 0.84s CPU 0.84s WALL ( 105 calls) addusdens : 0.80s CPU 1.39s WALL ( 15 calls) Called by *egterg: h_psi : 48.79s CPU 49.35s WALL ( 507 calls) s_psi : 2.58s CPU 2.56s WALL ( 507 calls) g_psi : 0.11s CPU 0.09s WALL ( 395 calls) cdiaghg : 14.97s CPU 15.04s WALL ( 500 calls) cegterg:over : 3.41s CPU 3.38s WALL ( 395 calls) cegterg:upda : 2.84s CPU 2.87s WALL ( 395 calls) cegterg:last : 1.03s CPU 1.02s WALL ( 105 calls) cdiaghg:chol : 0.52s CPU 0.55s WALL ( 500 calls) cdiaghg:inve : 0.43s CPU 0.43s WALL ( 500 calls) cdiaghg:para : 0.86s CPU 0.97s WALL ( 1000 calls) Called by h_psi: h_psi:vloc : 43.04s CPU 43.54s WALL ( 507 calls) h_psi:vnl : 5.67s CPU 5.69s WALL ( 507 calls) add_vuspsi : 2.80s CPU 2.83s WALL ( 507 calls) General routines calbec : 3.93s CPU 3.90s WALL ( 612 calls) fft : 0.72s CPU 0.72s WALL ( 480 calls) ffts : 0.09s CPU 0.09s WALL ( 124 calls) fftw : 49.11s CPU 49.54s WALL ( 138872 calls) interpolate : 0.26s CPU 0.27s WALL ( 124 calls) Parallel routines fft_scatter : 30.38s CPU 30.23s WALL ( 139476 calls) PWSCF : 1m39.75s CPU 1m44.79s WALL This run was terminated on: 22:43:39 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=