Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:26:25 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D 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 43 25 7 1775 787 121 Max 45 26 8 1778 809 126 Sum 1565 901 261 63921 28627 4501 bravais-lattice index = 14 lattice parameter (alat) = 6.5347 a.u. unit-cell volume = 387.3359 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 457.0000 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)= 6.534672 celldm(2)= 1.000000 celldm(3)= 1.388086 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.388086 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.720417 ) PseudoPot. # 1 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 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 atomic species valence mass pseudopotential Bi 15.00 208.98040 Bi( 1.00) Na 9.00 22.98980 Na( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.1440833), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.2881667), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.1440833), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.2881667), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.1440833), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.2881667), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.1440833), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.2881667), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.1440833), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.2881667), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.1440833), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.2881667), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.1440833), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.2881667), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.1440833), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.2881667), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.1440833), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.2881667), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.1440833), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.2881667), wk = 0.0326531 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040816 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0081633 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0081633 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0163265 k( 5) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0326531 k( 6) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0326531 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0163265 k( 8) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0326531 k( 9) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0326531 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0163265 k( 11) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0326531 k( 12) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0326531 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0163265 k( 14) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0326531 k( 15) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0326531 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0326531 k( 17) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0653061 k( 18) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0653061 k( 19) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0326531 k( 20) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0653061 k( 21) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0653061 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0163265 k( 23) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0326531 k( 24) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0326531 k( 25) = ( 0.2857143 0.4285714 0.0000000), wk = 0.0326531 k( 26) = ( 0.2857143 0.4285714 0.2000000), wk = 0.0653061 k( 27) = ( 0.2857143 0.4285714 0.4000000), wk = 0.0653061 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0163265 k( 29) = ( 0.4285714 0.4285714 0.2000000), wk = 0.0326531 k( 30) = ( 0.4285714 0.4285714 0.4000000), wk = 0.0326531 Dense grid: 63921 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 28627 G-vectors FFT dimensions: ( 36, 36, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 206, 32) NL pseudopotentials 0.08 Mb ( 103, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1778) G-vector shells 0.01 Mb ( 859) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.40 Mb ( 206, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.05 Mb ( 48, 2, 32) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 23.99285, renormalised to 24.00000 Starting wfc are 28 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.0 secs per-process dynamical memory: 21.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.17E-05, avg # of iterations = 3.8 total cpu time spent up to now is 5.1 secs total energy = -252.17160778 Ry Harris-Foulkes estimate = -252.17400611 Ry estimated scf accuracy < 0.00786808 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-05, avg # of iterations = 1.8 total cpu time spent up to now is 6.3 secs total energy = -252.17215489 Ry Harris-Foulkes estimate = -252.17229159 Ry estimated scf accuracy < 0.00062646 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-06, avg # of iterations = 2.8 total cpu time spent up to now is 7.8 secs total energy = -252.17224762 Ry Harris-Foulkes estimate = -252.17226256 Ry estimated scf accuracy < 0.00004804 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-07, avg # of iterations = 2.0 total cpu time spent up to now is 9.2 secs total energy = -252.17225663 Ry Harris-Foulkes estimate = -252.17225634 Ry estimated scf accuracy < 0.00000067 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-09, avg # of iterations = 3.2 total cpu time spent up to now is 10.6 secs total energy = -252.17225683 Ry Harris-Foulkes estimate = -252.17225683 Ry estimated scf accuracy < 0.00000006 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-10, avg # of iterations = 2.0 total cpu time spent up to now is 11.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3575 PWs) bands (ev): -45.1717 -45.1717 -17.2088 -17.2088 -17.0325 -17.0325 -17.0279 -17.0279 -16.4456 -16.4456 -16.3708 -16.3708 -13.5092 -13.5092 -13.4021 -13.4021 -13.3754 -13.3754 -4.1255 -4.1255 5.4281 5.4281 8.0993 8.0993 9.4361 9.4361 11.0346 11.0346 13.5133 13.5133 14.0915 14.0915 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 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 0.1441 ( 3572 PWs) bands (ev): -45.1717 -45.1717 -17.2094 -17.2094 -17.0332 -17.0332 -17.0281 -17.0281 -16.4454 -16.4454 -16.3700 -16.3700 -13.5092 -13.5092 -13.4009 -13.4009 -13.3754 -13.3754 -4.0556 -4.0556 4.3918 4.3918 9.0058 9.0058 10.2744 10.2744 11.1179 11.1179 13.6826 13.6826 14.3120 14.3120 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 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 0.2882 ( 3584 PWs) bands (ev): -45.1717 -45.1717 -17.2104 -17.2104 -17.0345 -17.0345 -17.0286 -17.0286 -16.4452 -16.4452 -16.3687 -16.3687 -13.5092 -13.5092 -13.3990 -13.3990 -13.3755 -13.3755 -3.9346 -3.9346 3.3963 3.3963 9.2428 9.2428 11.2648 11.2648 12.9071 12.9071 14.1199 14.1199 14.9706 14.9706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3601 PWs) bands (ev): -45.1714 -45.1714 -17.2112 -17.2112 -17.0358 -17.0358 -17.0299 -17.0299 -16.4410 -16.4410 -16.3693 -16.3693 -13.4990 -13.4990 -13.3975 -13.3975 -13.3816 -13.3816 -3.9211 -3.9211 5.5713 5.5713 7.7335 7.7335 8.6757 8.6757 10.5816 10.5816 13.9973 13.9973 15.9330 15.9330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1441 ( 3588 PWs) bands (ev): -45.1714 -45.1714 -17.2116 -17.2116 -17.0360 -17.0360 -17.0301 -17.0301 -16.4409 -16.4409 -16.3688 -16.3688 -13.4989 -13.4989 -13.3965 -13.3965 -13.3817 -13.3817 -3.8540 -3.8540 4.5997 4.5997 7.8409 7.8409 10.0811 10.0811 10.8706 10.8706 14.1163 14.1163 14.9059 14.9059 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2882 ( 3598 PWs) bands (ev): -45.1714 -45.1714 -17.2124 -17.2124 -17.0366 -17.0366 -17.0306 -17.0306 -16.4408 -16.4408 -16.3680 -16.3680 -13.4989 -13.4989 -13.3949 -13.3949 -13.3819 -13.3819 -3.7383 -3.7383 3.6344 3.6344 7.9939 7.9939 10.6559 10.6559 13.1840 13.1840 13.8062 13.8062 14.7786 14.7786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3601 PWs) bands (ev): -45.1706 -45.1706 -17.2171 -17.2171 -17.0471 -17.0471 -17.0293 -17.0293 -16.4321 -16.4321 -16.3649 -16.3649 -13.4810 -13.4810 -13.3980 -13.3980 -13.3781 -13.3781 -3.3677 -3.3677 4.9362 4.9362 6.5840 6.5840 9.2328 9.2328 11.0178 11.0178 14.0527 14.0527 14.2381 14.2381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1441 ( 3595 PWs) bands (ev): -45.1706 -45.1706 -17.2172 -17.2172 -17.0467 -17.0467 -17.0293 -17.0293 -16.4322 -16.4322 -16.3651 -16.3651 -13.4810 -13.4810 -13.3985 -13.3985 -13.3772 -13.3772 -3.3091 -3.3091 4.7877 4.7877 5.8618 5.8618 10.4526 10.4526 11.4447 11.4447 12.4464 12.4464 14.9545 14.9545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2882 ( 3595 PWs) bands (ev): -45.1706 -45.1706 -17.2173 -17.2173 -17.0461 -17.0461 -17.0294 -17.0294 -16.4325 -16.4325 -16.3654 -16.3654 -13.4809 -13.4809 -13.3994 -13.3994 -13.3757 -13.3757 -3.2086 -3.2086 4.2113 4.2113 5.6822 5.6822 10.7379 10.7379 11.3967 11.3967 14.0956 14.0956 15.4393 15.4393 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3575 PWs) bands (ev): -45.1699 -45.1699 -17.2225 -17.2225 -17.0557 -17.0557 -17.0283 -17.0283 -16.4266 -16.4266 -16.3603 -16.3603 -13.4741 -13.4741 -13.4049 -13.4049 -13.3598 -13.3598 -2.7632 -2.7632 3.3989 3.3989 7.0394 7.0394 10.2800 10.2800 11.5193 11.5193 12.5047 12.5047 12.7482 12.7482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1441 ( 3603 PWs) bands (ev): -45.1700 -45.1700 -17.2224 -17.2224 -17.0549 -17.0549 -17.0282 -17.0282 -16.4269 -16.4269 -16.3613 -16.3613 -13.4741 -13.4741 -13.4059 -13.4059 -13.3592 -13.3592 -2.7161 -2.7161 3.5045 3.5045 6.2139 6.2139 10.3569 10.3569 11.4240 11.4240 12.2842 12.2842 15.1056 15.1056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2882 ( 3600 PWs) bands (ev): -45.1699 -45.1699 -17.2221 -17.2221 -17.0535 -17.0535 -17.0278 -17.0278 -16.4274 -16.4274 -16.3627 -16.3627 -13.4741 -13.4741 -13.4071 -13.4071 -13.3580 -13.3580 -2.6360 -2.6360 3.6789 3.6789 5.3934 5.3934 9.2615 9.2615 11.6341 11.6341 14.9229 14.9229 16.4826 16.4826 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3594 PWs) bands (ev): -45.1710 -45.1710 -17.2133 -17.2133 -17.0359 -17.0359 -17.0345 -17.0345 -16.4361 -16.4361 -16.3683 -16.3683 -13.4873 -13.4873 -13.3935 -13.3935 -13.3887 -13.3887 -3.7179 -3.7179 5.7062 5.7062 7.6968 7.6968 8.4911 8.4911 9.3068 9.3068 15.4960 15.4960 16.4078 16.4081 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1441 ( 3602 PWs) bands (ev): -45.1710 -45.1710 -17.2137 -17.2137 -17.0359 -17.0359 -17.0350 -17.0350 -16.4361 -16.4361 -16.3680 -16.3680 -13.4873 -13.4873 -13.3924 -13.3924 -13.3890 -13.3890 -3.6533 -3.6533 4.8031 4.8031 7.6770 7.6770 8.8844 8.8844 10.6898 10.6898 14.6736 14.6736 15.2667 15.2667 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2882 ( 3596 PWs) bands (ev): -45.1710 -45.1710 -17.2142 -17.2142 -17.0360 -17.0360 -17.0356 -17.0356 -16.4361 -16.4361 -16.3673 -16.3673 -13.4873 -13.4873 -13.3907 -13.3907 -13.3894 -13.3894 -3.5421 -3.5421 3.8683 3.8683 7.7916 7.7916 9.1391 9.1391 13.2482 13.2482 13.7540 13.7540 14.5654 14.5654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3582 PWs) bands (ev): -45.1702 -45.1702 -17.2187 -17.2187 -17.0472 -17.0472 -17.0332 -17.0332 -16.4269 -16.4269 -16.3650 -16.3650 -13.4673 -13.4673 -13.4022 -13.4022 -13.3792 -13.3792 -3.1682 -3.1682 5.1132 5.1132 6.7900 6.7900 8.7903 8.7903 9.7850 9.7850 14.1769 14.1769 14.7330 14.7330 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1441 ( 3597 PWs) bands (ev): -45.1702 -45.1702 -17.2188 -17.2188 -17.0471 -17.0471 -17.0334 -17.0334 -16.4270 -16.4270 -16.3651 -16.3651 -13.4673 -13.4673 -13.4028 -13.4028 -13.3782 -13.3782 -3.1110 -3.1110 4.9687 4.9687 6.0946 6.0946 8.9541 8.9541 11.2228 11.2228 12.6833 12.6833 15.4142 15.4143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2882 ( 3589 PWs) bands (ev): -45.1702 -45.1702 -17.2190 -17.2190 -17.0467 -17.0467 -17.0336 -17.0336 -16.4270 -16.4270 -16.3652 -16.3652 -13.4672 -13.4672 -13.4035 -13.4035 -13.3767 -13.3767 -3.0131 -3.0131 4.4233 4.4233 5.8935 5.8935 9.1503 9.1503 11.3024 11.3024 14.0131 14.0131 15.0062 15.0062 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3589 PWs) bands (ev): -45.1696 -45.1696 -17.2238 -17.2238 -17.0558 -17.0558 -17.0319 -17.0319 -16.4214 -16.4214 -16.3614 -16.3614 -13.4617 -13.4617 -13.4078 -13.4078 -13.3616 -13.3616 -2.5687 -2.5687 3.6137 3.6137 7.2122 7.2122 9.5339 9.5339 10.7561 10.7561 12.6778 12.6778 12.9077 12.9077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1441 ( 3579 PWs) bands (ev): -45.1696 -45.1696 -17.2236 -17.2236 -17.0553 -17.0553 -17.0319 -17.0319 -16.4214 -16.4214 -16.3618 -16.3618 -13.4616 -13.4616 -13.4083 -13.4083 -13.3608 -13.3608 -2.5215 -2.5215 3.7133 3.7133 6.4265 6.4265 9.5758 9.5758 10.7157 10.7157 12.3795 12.3795 14.6559 14.6559 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2882 ( 3582 PWs) bands (ev): -45.1696 -45.1696 -17.2235 -17.2235 -17.0546 -17.0546 -17.0320 -17.0320 -16.4214 -16.4214 -16.3626 -16.3626 -13.4615 -13.4615 -13.4092 -13.4092 -13.3595 -13.3595 -2.4413 -2.4413 3.8749 3.8749 5.6244 5.6244 9.4440 9.4440 9.8564 9.8564 14.5864 14.5864 15.1399 15.1399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3594 PWs) bands (ev): -45.1694 -45.1694 -17.2231 -17.2231 -17.0520 -17.0520 -17.0371 -17.0371 -16.4172 -16.4172 -16.3647 -16.3647 -13.4474 -13.4474 -13.4067 -13.4067 -13.3750 -13.3750 -2.6288 -2.6288 5.2363 5.2363 6.5952 6.5952 7.6278 7.6278 10.3230 10.3230 13.5621 13.5621 14.5540 14.5540 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 0.0178 0.0178 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1441 ( 3581 PWs) bands (ev): -45.1694 -45.1694 -17.2231 -17.2231 -17.0522 -17.0522 -17.0374 -17.0374 -16.4169 -16.4169 -16.3643 -16.3643 -13.4472 -13.4472 -13.4070 -13.4070 -13.3739 -13.3739 -2.5758 -2.5758 5.1718 5.1718 6.5667 6.5667 6.9650 6.9650 11.7249 11.7249 13.1147 13.1147 13.4201 13.4201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2882 ( 3590 PWs) bands (ev): -45.1694 -45.1694 -17.2233 -17.2233 -17.0525 -17.0525 -17.0381 -17.0381 -16.4165 -16.4165 -16.3639 -16.3639 -13.4471 -13.4471 -13.4076 -13.4076 -13.3722 -13.3722 -2.4854 -2.4854 4.8683 4.8683 6.2579 6.2579 7.0129 7.0129 11.7990 11.7990 12.0598 12.0598 14.1163 14.1163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3570 PWs) bands (ev): -45.1688 -45.1688 -17.2271 -17.2271 -17.0587 -17.0587 -17.0364 -17.0364 -16.4111 -16.4111 -16.3633 -16.3633 -13.4516 -13.4516 -13.3970 -13.3970 -13.3630 -13.3630 -2.0424 -2.0424 4.1421 4.1421 6.6934 6.6934 8.2733 8.2733 11.3327 11.3327 12.0215 12.0215 13.2715 13.2717 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1441 ( 3576 PWs) bands (ev): -45.1688 -45.1688 -17.2273 -17.2273 -17.0592 -17.0592 -17.0370 -17.0370 -16.4106 -16.4106 -16.3628 -16.3628 -13.4515 -13.4515 -13.3971 -13.3971 -13.3620 -13.3620 -1.9952 -1.9952 4.2196 4.2196 6.6228 6.6228 7.5842 7.5842 11.2804 11.2804 12.2271 12.2271 12.8740 12.8740 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 0.3078 0.3078 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2882 ( 3588 PWs) bands (ev): -45.1688 -45.1688 -17.2275 -17.2275 -17.0598 -17.0598 -17.0383 -17.0383 -16.4097 -16.4097 -16.3620 -16.3620 -13.4514 -13.4514 -13.3973 -13.3973 -13.3605 -13.3605 -1.9150 -1.9150 4.3369 4.3369 6.2082 6.2082 7.3491 7.3491 10.1995 10.1995 12.4838 12.4838 12.8556 12.8556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3556 PWs) bands (ev): -45.1682 -45.1682 -17.2305 -17.2305 -17.0636 -17.0636 -17.0366 -17.0366 -16.4047 -16.4047 -16.3639 -16.3639 -13.4606 -13.4606 -13.3728 -13.3728 -13.3613 -13.3613 -1.4708 -1.4708 4.3217 4.3217 5.6318 5.6318 8.8265 8.8265 10.4039 10.4039 12.3682 12.3682 13.9434 13.9434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1441 ( 3555 PWs) bands (ev): -45.1681 -45.1681 -17.2308 -17.2308 -17.0646 -17.0646 -17.0380 -17.0380 -16.4036 -16.4036 -16.3626 -16.3626 -13.4603 -13.4603 -13.3728 -13.3728 -13.3599 -13.3599 -1.4239 -1.4239 4.3707 4.3707 5.7370 5.7370 8.0207 8.0207 10.5639 10.5639 12.1019 12.1019 12.3188 12.3188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2882 ( 3584 PWs) bands (ev): -45.1682 -45.1682 -17.2314 -17.2314 -17.0662 -17.0662 -17.0404 -17.0404 -16.4018 -16.4018 -16.3607 -16.3607 -13.4599 -13.4599 -13.3728 -13.3728 -13.3580 -13.3580 -1.3444 -1.3444 4.4429 4.4429 5.9308 5.9308 7.1932 7.1932 10.8849 10.8849 11.1384 11.1384 11.2152 11.2152 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.5732 ev ! total energy = -252.17225684 Ry Harris-Foulkes estimate = -252.17225684 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -133.41393910 Ry hartree contribution = 76.56438315 Ry xc contribution = -47.06385464 Ry ewald contribution = -148.25876238 Ry smearing contrib. (-TS) = -0.00008386 Ry convergence has been achieved in 6 iterations Writing output data file NaBi.save init_run : 0.52s CPU 0.59s WALL ( 1 calls) electrons : 9.63s CPU 9.90s WALL ( 1 calls) Called by init_run: wfcinit : 0.36s CPU 0.38s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 7.91s CPU 8.12s WALL ( 7 calls) sum_band : 1.48s CPU 1.50s WALL ( 7 calls) v_of_rho : 0.02s CPU 0.02s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.02s CPU 0.02s WALL ( 7 calls) newd : 0.22s CPU 0.23s WALL ( 7 calls) mix_rho : 0.02s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 450 calls) cegterg : 7.69s CPU 7.79s WALL ( 210 calls) Called by sum_band: sum_band:bec : 0.25s CPU 0.23s WALL ( 210 calls) addusdens : 0.18s CPU 0.19s WALL ( 7 calls) Called by *egterg: h_psi : 5.25s CPU 5.34s WALL ( 829 calls) s_psi : 0.12s CPU 0.13s WALL ( 829 calls) g_psi : 0.02s CPU 0.01s WALL ( 589 calls) cdiaghg : 1.99s CPU 2.08s WALL ( 769 calls) cegterg:over : 0.17s CPU 0.18s WALL ( 589 calls) cegterg:upda : 0.17s CPU 0.15s WALL ( 589 calls) cegterg:last : 0.10s CPU 0.07s WALL ( 210 calls) cdiaghg:chol : 0.13s CPU 0.12s WALL ( 769 calls) cdiaghg:inve : 0.02s CPU 0.02s WALL ( 769 calls) cdiaghg:para : 0.10s CPU 0.14s WALL ( 1538 calls) Called by h_psi: h_psi:vloc : 4.94s CPU 5.03s WALL ( 829 calls) h_psi:vnl : 0.31s CPU 0.30s WALL ( 829 calls) add_vuspsi : 0.14s CPU 0.16s WALL ( 829 calls) General routines calbec : 0.21s CPU 0.18s WALL ( 1039 calls) fft : 0.06s CPU 0.07s WALL ( 211 calls) ffts : 0.00s CPU 0.01s WALL ( 56 calls) fftw : 5.45s CPU 5.63s WALL ( 83844 calls) interpolate : 0.03s CPU 0.02s WALL ( 56 calls) Parallel routines fft_scatter : 2.28s CPU 2.35s WALL ( 84111 calls) PWSCF : 12.16s CPU 13.30s WALL This run was terminated on: 14:26:38 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=