Program PWSCF v.5.1.1 starts on 11Nov2015 at 19:44:34 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 122 101 28 4502 3381 492 Max 123 102 29 4507 3400 495 Sum 5887 4879 1345 216181 162765 23667 bravais-lattice index = 14 lattice parameter (alat) = 16.2346 a.u. unit-cell volume = 2195.9259 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 16.234636 celldm(2)= 1.000000 celldm(3)= 0.592597 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 0.592597 ) 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 1.687488 ) PseudoPot. # 1 for Ba read from file: /home/autes/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 Bi read from file: /home/autes/Pseudo/Bi_MT_PBE.UPF MD5 check sum: b574f8a1102dd4d1778b4090b55884d0 Pseudo is Norm-conserving, Zval = 5.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1283 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Na read from file: /home/autes/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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Bi 5.00 208.98040 Bi( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops. (no 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 [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 inv. 180 deg rotation - cart. axis [0,0,1] 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 [0,1,0] 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. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 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. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 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 [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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 [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 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_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.4218719), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.8437439), wk = 0.0277778 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3849002 0.4218719), wk = 0.3333333 k( 6) = ( 0.0000000 0.3849002 -0.8437439), wk = 0.1666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.5773503 0.4218719), wk = 0.1111111 k( 9) = ( 0.3333333 0.5773503 -0.8437439), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1666667 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.3333333 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 216181 G-vectors FFT dimensions: ( 96, 96, 60) Smooth grid: 162765 G-vectors FFT dimensions: ( 90, 90, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.14 Mb ( 868, 86) NL pseudopotentials 1.29 Mb ( 434, 195) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4507) G-vector shells 0.02 Mb ( 2125) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.56 Mb ( 868, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.51 Mb ( 195, 2, 86) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 71.92743, renormalised to 72.00000 Starting wfc are 84 randomized atomic wfcs + 2 random wfc total cpu time spent up to now is 71.0 secs per-process dynamical memory: 77.1 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 5.8 total cpu time spent up to now is 107.8 secs total energy = -514.27713436 Ry Harris-Foulkes estimate = -514.30463442 Ry estimated scf accuracy < 0.12197017 Ry iteration # 2 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-04, avg # of iterations = 2.0 total cpu time spent up to now is 120.2 secs total energy = -514.27940800 Ry Harris-Foulkes estimate = -514.28384465 Ry estimated scf accuracy < 0.03400527 Ry iteration # 3 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.72E-05, avg # of iterations = 5.4 total cpu time spent up to now is 135.1 secs total energy = -514.28252140 Ry Harris-Foulkes estimate = -514.28207371 Ry estimated scf accuracy < 0.00508403 Ry iteration # 4 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 7.06E-06, avg # of iterations = 14.0 total cpu time spent up to now is 157.3 secs total energy = -514.28292952 Ry Harris-Foulkes estimate = -514.28282343 Ry estimated scf accuracy < 0.00046276 Ry iteration # 5 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 6.43E-07, avg # of iterations = 4.6 total cpu time spent up to now is 171.3 secs total energy = -514.28297197 Ry Harris-Foulkes estimate = -514.28298927 Ry estimated scf accuracy < 0.00006201 Ry iteration # 6 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.61E-08, avg # of iterations = 2.1 total cpu time spent up to now is 184.5 secs total energy = -514.28296580 Ry Harris-Foulkes estimate = -514.28297667 Ry estimated scf accuracy < 0.00002081 Ry iteration # 7 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 2.7 total cpu time spent up to now is 197.1 secs total energy = -514.28297039 Ry Harris-Foulkes estimate = -514.28297057 Ry estimated scf accuracy < 0.00000145 Ry iteration # 8 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.02E-09, avg # of iterations = 3.2 total cpu time spent up to now is 211.7 secs total energy = -514.28297093 Ry Harris-Foulkes estimate = -514.28297088 Ry estimated scf accuracy < 0.00000035 Ry iteration # 9 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.91E-10, avg # of iterations = 2.4 total cpu time spent up to now is 224.3 secs total energy = -514.28297097 Ry Harris-Foulkes estimate = -514.28297097 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.99E-11, avg # of iterations = 3.1 total cpu time spent up to now is 238.8 secs total energy = -514.28297099 Ry Harris-Foulkes estimate = -514.28297099 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 67.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.26E-11, avg # of iterations = 3.4 total cpu time spent up to now is 251.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 20365 PWs) bands (ev): -46.5115 -46.5115 -46.5106 -46.5106 -46.5106 -46.5106 -22.3724 -22.3724 -22.3496 -22.3496 -22.3495 -22.3495 -18.5671 -18.5671 -18.5670 -18.5670 -18.5616 -18.5616 -18.3933 -18.3933 -18.3913 -18.3913 -18.3910 -18.3910 -18.3871 -18.3871 -18.3819 -18.3819 -18.3753 -18.3753 -9.0777 -9.0777 -9.0483 -9.0483 -8.9682 -8.9682 -7.2372 -7.2372 -7.1341 -7.1341 -7.0065 -7.0065 -6.9781 -6.9781 -6.9329 -6.9329 -6.8643 -6.8643 -3.9770 -3.9770 -3.7142 -3.7142 -3.3469 -3.3469 3.0782 3.0782 3.5489 3.5489 3.9343 3.9343 4.2508 4.2508 4.3935 4.3935 4.6540 4.6540 5.4213 5.4213 5.8031 5.8031 6.0075 6.0075 6.0140 6.0140 6.3189 6.3189 7.0521 7.0521 7.1428 7.1428 7.6529 7.6530 7.6659 7.6660 8.3983 8.3983 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 0.5595 0.5595 0.4405 0.4405 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 0.4219 ( 20311 PWs) bands (ev): -46.5114 -46.5114 -46.5106 -46.5106 -46.5106 -46.5106 -22.3708 -22.3708 -22.3481 -22.3481 -22.3481 -22.3480 -18.5672 -18.5672 -18.5672 -18.5670 -18.5617 -18.5617 -18.3934 -18.3934 -18.3917 -18.3915 -18.3911 -18.3911 -18.3871 -18.3871 -18.3819 -18.3819 -18.3753 -18.3752 -9.0743 -9.0743 -9.0545 -9.0519 -8.9884 -8.9884 -7.1992 -7.1992 -7.1437 -7.1437 -7.0363 -7.0317 -7.0123 -7.0123 -6.9943 -6.9943 -6.8654 -6.8650 -3.8111 -3.8111 -3.5964 -3.5964 -3.5167 -3.5167 3.3502 3.3502 3.4894 3.4894 3.6505 3.6505 4.2035 4.2780 4.4819 4.4819 4.5958 4.6744 4.8278 4.8278 4.8709 4.8709 5.4231 5.4359 6.9440 6.9440 7.0352 7.0352 7.0843 7.1197 7.3532 7.3532 7.6537 7.6683 7.7196 7.7196 8.2261 8.2275 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 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 0.0000-0.8437 ( 20270 PWs) bands (ev): -46.5114 -46.5114 -46.5106 -46.5106 -46.5106 -46.5106 -22.3691 -22.3691 -22.3466 -22.3466 -22.3466 -22.3466 -18.5672 -18.5672 -18.5672 -18.5672 -18.5618 -18.5618 -18.3935 -18.3935 -18.3918 -18.3918 -18.3913 -18.3913 -18.3871 -18.3871 -18.3820 -18.3820 -18.3752 -18.3752 -9.0714 -9.0714 -9.0584 -9.0584 -9.0096 -9.0096 -7.1771 -7.1771 -7.1585 -7.1585 -7.0623 -7.0623 -7.0341 -7.0341 -7.0316 -7.0316 -6.8639 -6.8639 -3.7016 -3.7016 -3.6894 -3.6894 -3.4113 -3.4113 3.0364 3.0364 3.1852 3.1852 3.6218 3.6218 4.3041 4.3041 4.3889 4.3889 4.5096 4.5096 5.1574 5.1574 5.1715 5.1715 5.3948 5.3948 6.7748 6.7748 6.8254 6.8254 7.1107 7.1107 7.4403 7.4403 7.6200 7.6200 8.0482 8.0482 8.1398 8.1398 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 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 ( 20344 PWs) bands (ev): -46.5115 -46.5115 -46.5106 -46.5106 -46.5106 -46.5106 -22.3675 -22.3675 -22.3544 -22.3544 -22.3496 -22.3496 -18.5670 -18.5670 -18.5669 -18.5669 -18.5617 -18.5617 -18.3934 -18.3934 -18.3914 -18.3914 -18.3909 -18.3909 -18.3869 -18.3868 -18.3819 -18.3819 -18.3754 -18.3754 -9.0648 -9.0623 -9.0412 -9.0377 -8.9898 -8.9888 -7.1982 -7.1928 -7.1253 -7.1187 -7.0237 -7.0210 -6.9869 -6.9835 -6.9484 -6.9422 -6.9077 -6.9008 -3.8540 -3.8459 -3.7117 -3.6997 -3.4579 -3.4540 3.0740 3.0931 3.2669 3.2930 3.7231 3.7284 4.3947 4.4115 4.4723 4.5104 4.8976 4.9468 5.1128 5.1164 5.4210 5.4617 5.6961 5.7193 6.6040 6.6074 6.9821 6.9858 7.0387 7.0714 7.4844 7.5413 7.9878 7.9909 8.0381 8.0969 8.1646 8.1674 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 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 0.4219 ( 20353 PWs) bands (ev): -46.5115 -46.5115 -46.5106 -46.5106 -46.5106 -46.5106 -22.3659 -22.3659 -22.3529 -22.3529 -22.3482 -22.3482 -18.5672 -18.5671 -18.5671 -18.5670 -18.5619 -18.5619 -18.3935 -18.3935 -18.3917 -18.3916 -18.3911 -18.3911 -18.3869 -18.3869 -18.3820 -18.3820 -18.3755 -18.3754 -9.0648 -9.0623 -9.0476 -9.0425 -9.0054 -9.0040 -7.1769 -7.1627 -7.1306 -7.1229 -7.0466 -7.0384 -7.0334 -7.0249 -6.9863 -6.9778 -6.9183 -6.9112 -3.7592 -3.7562 -3.5990 -3.5929 -3.5428 -3.5346 3.2265 3.2418 3.2826 3.3795 3.4983 3.5287 4.2139 4.2467 4.4582 4.5144 4.6090 4.6496 4.8409 5.0362 5.0825 5.1532 5.3373 5.4711 6.9098 6.9466 7.2127 7.2835 7.2876 7.3786 7.4762 7.5922 7.6505 7.6778 7.8612 7.9535 8.2223 8.3192 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 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 0.3849-0.8437 ( 20312 PWs) bands (ev): -46.5115 -46.5115 -46.5106 -46.5106 -46.5106 -46.5106 -22.3643 -22.3643 -22.3514 -22.3513 -22.3467 -22.3467 -18.5672 -18.5672 -18.5671 -18.5671 -18.5620 -18.5620 -18.3937 -18.3937 -18.3918 -18.3918 -18.3912 -18.3912 -18.3870 -18.3870 -18.3821 -18.3821 -18.3755 -18.3754 -9.0648 -9.0622 -9.0530 -9.0496 -9.0216 -9.0208 -7.1675 -7.1580 -7.1405 -7.1260 -7.0758 -7.0681 -7.0588 -7.0506 -7.0094 -6.9985 -6.9200 -6.9137 -3.6845 -3.6824 -3.6292 -3.6264 -3.4677 -3.4671 2.9755 2.9849 3.2064 3.2175 3.6222 3.6532 4.2376 4.2531 4.3190 4.4726 4.6546 4.6552 4.8244 4.8981 4.9862 4.9978 5.2255 5.2901 6.9158 6.9289 7.1720 7.1938 7.2683 7.3172 7.3652 7.5296 7.7813 7.8094 7.9360 8.1549 8.4209 8.4222 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 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 ( 20391 PWs) bands (ev): -46.5115 -46.5115 -46.5106 -46.5106 -46.5106 -46.5106 -22.3609 -22.3609 -22.3609 -22.3609 -22.3497 -22.3497 -18.5670 -18.5670 -18.5669 -18.5669 -18.5618 -18.5618 -18.3934 -18.3934 -18.3914 -18.3914 -18.3909 -18.3909 -18.3868 -18.3868 -18.3820 -18.3820 -18.3755 -18.3755 -9.0567 -9.0567 -9.0192 -9.0192 -9.0154 -9.0154 -7.1639 -7.1639 -7.0883 -7.0883 -7.0869 -7.0869 -6.9673 -6.9673 -6.9582 -6.9582 -6.9202 -6.9202 -3.7841 -3.7841 -3.6095 -3.6095 -3.6052 -3.6052 3.2305 3.2305 3.2318 3.2318 3.3267 3.3267 4.4902 4.4902 4.6926 4.6926 4.7210 4.7210 5.3451 5.3451 5.4858 5.4858 5.6010 5.6010 6.8786 6.8786 6.8961 6.8961 6.9474 6.9474 7.8988 7.8988 7.9212 7.9212 8.0082 8.0082 8.5027 8.5030 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 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 0.4219 ( 20328 PWs) bands (ev): -46.5115 -46.5115 -46.5106 -46.5106 -46.5106 -46.5106 -22.3594 -22.3593 -22.3593 -22.3593 -22.3483 -22.3483 -18.5672 -18.5670 -18.5670 -18.5670 -18.5619 -18.5619 -18.3935 -18.3935 -18.3916 -18.3916 -18.3910 -18.3910 -18.3869 -18.3869 -18.3820 -18.3820 -18.3756 -18.3755 -9.0585 -9.0585 -9.0304 -9.0264 -9.0264 -9.0238 -7.1593 -7.1319 -7.1188 -7.1188 -7.0670 -7.0670 -7.0236 -7.0101 -6.9797 -6.9797 -6.9449 -6.9449 -3.7303 -3.7303 -3.5832 -3.5713 -3.5713 -3.5670 3.1751 3.1751 3.2376 3.3414 3.3414 3.4907 4.3334 4.3334 4.4142 4.4804 4.5618 4.5618 4.9382 5.1208 5.1208 5.2312 5.3716 5.3716 7.2008 7.2008 7.2469 7.3056 7.3622 7.3622 7.8071 7.8071 7.9090 7.9090 8.0327 8.0327 8.0371 8.1063 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 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 0.5774-0.8437 ( 20322 PWs) bands (ev): -46.5114 -46.5114 -46.5106 -46.5106 -46.5106 -46.5106 -22.3578 -22.3578 -22.3578 -22.3578 -22.3468 -22.3468 -18.5672 -18.5672 -18.5671 -18.5671 -18.5621 -18.5621 -18.3937 -18.3937 -18.3918 -18.3918 -18.3911 -18.3911 -18.3869 -18.3869 -18.3822 -18.3822 -18.3755 -18.3755 -9.0597 -9.0597 -9.0390 -9.0390 -9.0356 -9.0356 -7.1458 -7.1458 -7.1354 -7.1354 -7.0713 -7.0713 -7.0539 -7.0539 -6.9821 -6.9821 -6.9627 -6.9627 -3.6744 -3.6744 -3.5489 -3.5489 -3.5437 -3.5437 2.9188 2.9188 3.4154 3.4154 3.4666 3.4666 4.2806 4.2806 4.3261 4.3261 4.6695 4.6695 4.8057 4.8057 4.9036 4.9036 5.2262 5.2262 7.2038 7.2039 7.2887 7.2887 7.3979 7.3979 7.6259 7.6259 7.7737 7.7737 7.9966 7.9966 8.1961 8.1961 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 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 6.0108 ev ! total energy = -514.28297099 Ry Harris-Foulkes estimate = -514.28297099 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -289.63170917 Ry hartree contribution = 164.90065323 Ry xc contribution = -113.70098651 Ry ewald contribution = -275.85085232 Ry smearing contrib. (-TS) = -0.00007623 Ry convergence has been achieved in 11 iterations Writing output data file BaNaBi.save init_run : 7.70s CPU 27.62s WALL ( 1 calls) electrons : 175.58s CPU 180.84s WALL ( 1 calls) Called by init_run: wfcinit : 3.62s CPU 5.83s WALL ( 1 calls) potinit : 0.80s CPU 2.76s WALL ( 1 calls) Called by electrons: c_bands : 141.77s CPU 143.65s WALL ( 12 calls) sum_band : 26.03s CPU 26.94s WALL ( 12 calls) v_of_rho : 0.55s CPU 1.78s WALL ( 12 calls) v_h : 0.13s CPU 0.14s WALL ( 12 calls) v_xc : 0.41s CPU 1.25s WALL ( 12 calls) newd : 5.87s CPU 6.39s WALL ( 12 calls) mix_rho : 0.72s CPU 1.74s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.37s WALL ( 225 calls) cegterg : 136.74s CPU 138.41s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.67s CPU 0.69s WALL ( 108 calls) addusdens : 2.80s CPU 2.87s WALL ( 12 calls) Called by *egterg: h_psi : 84.04s CPU 85.56s WALL ( 612 calls) s_psi : 6.15s CPU 6.23s WALL ( 612 calls) g_psi : 0.18s CPU 0.17s WALL ( 495 calls) cdiaghg : 26.21s CPU 27.03s WALL ( 594 calls) cegterg:over : 9.02s CPU 8.89s WALL ( 495 calls) cegterg:upda : 4.33s CPU 4.46s WALL ( 495 calls) cegterg:last : 1.94s CPU 2.05s WALL ( 108 calls) Called by h_psi: h_psi:vloc : 70.32s CPU 70.77s WALL ( 612 calls) h_psi:vnl : 13.44s CPU 14.48s WALL ( 612 calls) add_vuspsi : 5.62s CPU 5.89s WALL ( 612 calls) General routines calbec : 10.70s CPU 11.37s WALL ( 720 calls) fft : 1.37s CPU 3.10s WALL ( 366 calls) ffts : 0.15s CPU 0.16s WALL ( 96 calls) fftw : 77.69s CPU 77.94s WALL ( 111916 calls) interpolate : 0.34s CPU 0.57s WALL ( 96 calls) Parallel routines fft_scatter : 29.33s CPU 30.55s WALL ( 112378 calls) PWSCF : 3m11.30s CPU 4m23.67s WALL This run was terminated on: 19:48:53 11Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=