Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:33: 9 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 60 38 10 4232 2122 312 Max 61 39 11 4243 2144 325 Sum 2173 1381 379 152469 76739 11439 bravais-lattice index = 14 lattice parameter (alat) = 8.6304 a.u. unit-cell volume = 1034.0431 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 424.0000 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)= 8.630379 celldm(2)= 1.000000 celldm(3)= 1.857456 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 1.857456 ) 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 0.538371 ) PseudoPot. # 1 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. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 atomic species valence mass pseudopotential Na 9.00 22.98980 Na( 1.00) Te 6.00 127.60000 Te( 1.00) Au 11.00 196.96660 Au( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9287278 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9287278 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9287278 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9287278 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9287278 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9287278 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9287278 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9287278 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9287278 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9287278 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9287278 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9287278 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1794570), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1794570), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1794570), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1794570), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1794570), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1794570), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1794570), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 152469 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 76739 G-vectors FFT dimensions: ( 45, 45, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 548, 62) NL pseudopotentials 0.69 Mb ( 274, 164) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4234) G-vector shells 0.02 Mb ( 1976) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 548, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.31 Mb ( 164, 2, 62) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 51.98676, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 43.9 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 = 2.66E-04, avg # of iterations = 5.1 total cpu time spent up to now is 11.2 secs total energy = -422.05804990 Ry Harris-Foulkes estimate = -422.19511368 Ry estimated scf accuracy < 0.19320135 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 3.9 total cpu time spent up to now is 15.9 secs total energy = -422.10060264 Ry Harris-Foulkes estimate = -422.21354946 Ry estimated scf accuracy < 0.21428212 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-04, avg # of iterations = 2.0 total cpu time spent up to now is 19.1 secs total energy = -422.14416148 Ry Harris-Foulkes estimate = -422.14427690 Ry estimated scf accuracy < 0.00126203 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 6.5 total cpu time spent up to now is 24.5 secs total energy = -422.14657489 Ry Harris-Foulkes estimate = -422.14703589 Ry estimated scf accuracy < 0.00128203 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-06, avg # of iterations = 1.6 total cpu time spent up to now is 27.3 secs total energy = -422.14654146 Ry Harris-Foulkes estimate = -422.14664741 Ry estimated scf accuracy < 0.00027539 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.30E-07, avg # of iterations = 3.3 total cpu time spent up to now is 30.9 secs total energy = -422.14660260 Ry Harris-Foulkes estimate = -422.14660486 Ry estimated scf accuracy < 0.00000727 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 3.9 total cpu time spent up to now is 34.8 secs total energy = -422.14660418 Ry Harris-Foulkes estimate = -422.14660545 Ry estimated scf accuracy < 0.00000219 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 3.9 total cpu time spent up to now is 38.7 secs total energy = -422.14660503 Ry Harris-Foulkes estimate = -422.14660518 Ry estimated scf accuracy < 0.00000040 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-10, avg # of iterations = 2.1 total cpu time spent up to now is 41.8 secs total energy = -422.14660505 Ry Harris-Foulkes estimate = -422.14660507 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 3.9 total cpu time spent up to now is 45.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9677 PWs) bands (ev): -45.3636 -45.3636 -45.3635 -45.3635 -17.4053 -17.4053 -17.4035 -17.4035 -17.2322 -17.2322 -17.2285 -17.2285 -17.2208 -17.2208 -17.2201 -17.2201 -5.1693 -5.1693 -4.9460 -4.9460 0.8032 0.8032 0.8170 0.8170 1.4569 1.4569 1.4890 1.4890 2.1033 2.1033 2.2731 2.2731 2.9814 2.9814 3.3315 3.3315 3.4170 3.4170 3.5139 3.5139 3.9253 3.9253 5.2135 5.2135 6.8404 6.8404 6.9241 6.9241 7.1576 7.1576 7.3842 7.3842 7.4747 7.4747 7.7258 7.7258 11.0349 11.0349 11.4202 11.4202 11.4516 11.6560 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 0.9608 0.9608 0.0306 0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1795 ( 9576 PWs) bands (ev): -45.3635 -45.3635 -45.3635 -45.3635 -17.4047 -17.4047 -17.4038 -17.4038 -17.2312 -17.2312 -17.2293 -17.2293 -17.2205 -17.2205 -17.2201 -17.2201 -5.1156 -5.1156 -5.0040 -5.0040 0.8064 0.8064 0.8134 0.8134 1.4644 1.4644 1.4803 1.4803 2.1189 2.1189 2.1878 2.1878 3.1835 3.1835 3.3528 3.3528 3.3955 3.3955 3.4239 3.4239 4.1531 4.1531 4.7671 4.7671 7.0177 7.0177 7.0592 7.0592 7.2268 7.2268 7.3859 7.3859 7.4683 7.4683 7.6392 7.6392 10.8706 10.8706 11.2175 11.2175 11.4371 11.4373 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 0.9559 0.9559 0.0483 0.0483 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 9577 PWs) bands (ev): -45.3636 -45.3636 -45.3634 -45.3634 -17.4053 -17.4053 -17.4036 -17.4036 -17.2321 -17.2321 -17.2285 -17.2285 -17.2212 -17.2212 -17.2205 -17.2205 -5.0206 -5.0206 -4.8192 -4.8192 0.8339 0.8339 0.8441 0.8441 1.4720 1.4720 1.5008 1.5008 2.0794 2.0794 2.1476 2.1476 2.9524 2.9524 3.1982 3.1982 3.5018 3.5018 3.6853 3.6853 4.0285 4.0285 5.2404 5.2404 5.4070 5.4070 5.5912 5.5912 6.5591 6.5591 6.8764 6.8764 8.4611 8.4611 8.5871 8.5871 10.9924 10.9924 11.1427 11.1427 11.4003 11.4003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1795 ( 9590 PWs) bands (ev): -45.3635 -45.3635 -45.3635 -45.3635 -17.4050 -17.4050 -17.4040 -17.4040 -17.2312 -17.2312 -17.2294 -17.2294 -17.2210 -17.2210 -17.2207 -17.2207 -4.9718 -4.9718 -4.8712 -4.8712 0.8346 0.8346 0.8398 0.8398 1.4768 1.4768 1.4914 1.4914 2.0806 2.0806 2.1080 2.1080 3.0375 3.0375 3.1527 3.1527 3.5205 3.5205 3.5946 3.5946 4.3751 4.3751 4.9706 4.9706 5.3635 5.3635 5.6348 5.6348 6.6332 6.6332 6.7879 6.7879 8.5535 8.5535 8.6465 8.6465 10.3841 10.3841 10.8292 10.8292 11.3088 11.3088 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 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 ( 9572 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4057 -17.4057 -17.4042 -17.4042 -17.2321 -17.2321 -17.2288 -17.2288 -17.2223 -17.2223 -17.2215 -17.2215 -4.6825 -4.6825 -4.5478 -4.5478 0.8324 0.8324 0.9173 0.9173 1.5748 1.5748 1.6172 1.6172 2.0207 2.0207 2.0353 2.0353 2.9232 2.9232 2.9881 2.9881 3.4278 3.4278 3.5851 3.5851 3.8548 3.8548 4.0497 4.0497 4.7231 4.7231 5.4425 5.4425 5.6878 5.6878 6.1217 6.1217 8.5822 8.5822 9.0857 9.0857 9.6411 9.6411 10.9026 10.9026 11.6663 11.6663 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 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 0.1795 ( 9564 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4053 -17.4053 -17.4046 -17.4046 -17.2313 -17.2313 -17.2296 -17.2296 -17.2221 -17.2221 -17.2217 -17.2217 -4.6490 -4.6490 -4.5816 -4.5816 0.8457 0.8457 0.8880 0.8880 1.5819 1.5819 1.6035 1.6035 2.0086 2.0086 2.0179 2.0179 2.9402 2.9402 2.9709 2.9709 3.4595 3.4595 3.5363 3.5363 3.8914 3.8914 3.9837 3.9837 5.1470 5.1470 5.5118 5.5118 5.6264 5.6264 5.9008 5.9008 8.6807 8.6807 8.9402 8.9402 9.4857 9.4857 10.0090 10.0090 12.4319 12.4319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 9568 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4059 -17.4059 -17.4045 -17.4045 -17.2322 -17.2322 -17.2290 -17.2290 -17.2228 -17.2228 -17.2220 -17.2220 -4.4775 -4.4775 -4.4111 -4.4111 0.8563 0.8563 1.0384 1.0384 1.5775 1.5775 1.5780 1.5780 2.0224 2.0224 2.0286 2.0286 2.8373 2.8373 2.9510 2.9510 3.1114 3.1114 3.1863 3.1863 3.6648 3.6648 3.8751 3.8751 4.8994 4.8994 5.1663 5.1663 5.2752 5.2752 6.1987 6.1987 8.5125 8.5125 9.0429 9.0429 9.1482 9.1482 10.6311 10.6311 12.4580 12.4581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1795 ( 9574 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4056 -17.4056 -17.4049 -17.4049 -17.2314 -17.2314 -17.2298 -17.2298 -17.2226 -17.2226 -17.2222 -17.2222 -4.4602 -4.4602 -4.4270 -4.4270 0.8869 0.8869 0.9775 0.9775 1.5780 1.5780 1.5780 1.5780 2.0048 2.0048 2.0076 2.0076 2.8616 2.8616 2.9163 2.9163 3.1366 3.1366 3.1754 3.1754 3.7194 3.7194 3.8207 3.8207 4.9690 4.9690 5.1014 5.1014 5.6526 5.6526 6.1844 6.1844 8.5655 8.5655 8.7235 8.7235 9.2016 9.2016 9.4750 9.4750 12.4420 12.4420 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9549 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4056 -17.4056 -17.4040 -17.4040 -17.2321 -17.2321 -17.2287 -17.2287 -17.2220 -17.2220 -17.2212 -17.2212 -4.7746 -4.7746 -4.6175 -4.6175 0.8393 0.8393 0.8747 0.8747 1.5502 1.5502 1.6300 1.6300 2.0073 2.0073 2.0881 2.0881 2.8805 2.8805 3.0701 3.0701 3.4772 3.4772 3.7225 3.7225 4.1834 4.1834 4.3557 4.3557 4.5418 4.5418 5.2596 5.2596 5.6944 5.6944 6.0413 6.0413 9.4617 9.4617 9.5844 9.5844 10.2559 10.2559 10.7433 10.7433 10.9704 10.9704 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1795 ( 9575 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4052 -17.4052 -17.4045 -17.4045 -17.2313 -17.2313 -17.2296 -17.2296 -17.2219 -17.2219 -17.2214 -17.2214 -4.7361 -4.7361 -4.6572 -4.6572 0.8346 0.8346 0.8682 0.8682 1.5482 1.5482 1.6258 1.6258 1.9939 1.9939 2.0717 2.0717 2.8975 2.8975 3.0537 3.0537 3.5225 3.5225 3.6336 3.6336 4.1961 4.1961 4.3103 4.3103 4.9758 4.9758 5.3057 5.3057 5.6239 5.6239 5.8184 5.8184 9.3911 9.3911 9.6236 9.6236 9.9512 9.9512 10.2112 10.2112 11.1476 11.1476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 9590 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4060 -17.4060 -17.4045 -17.4045 -17.2322 -17.2322 -17.2289 -17.2289 -17.2229 -17.2229 -17.2221 -17.2221 -4.4864 -4.4864 -4.4078 -4.4078 0.8627 0.8627 0.9897 0.9897 1.5672 1.5672 1.8471 1.8471 1.9522 1.9522 2.1656 2.1656 2.7457 2.7457 2.9385 2.9385 3.1722 3.1722 3.3649 3.3649 3.6586 3.6586 3.8480 3.8480 4.2628 4.2628 4.6902 4.6902 5.2818 5.2818 6.2100 6.2100 9.3632 9.3632 9.7559 9.7559 10.1156 10.1156 10.4239 10.4239 11.5149 11.5149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1795 ( 9586 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4056 -17.4056 -17.4049 -17.4049 -17.2314 -17.2314 -17.2297 -17.2297 -17.2227 -17.2227 -17.2223 -17.2223 -4.4680 -4.4680 -4.4249 -4.4249 0.8608 0.8608 0.9699 0.9699 1.5643 1.5643 1.8501 1.8501 1.9399 1.9399 2.1309 2.1309 2.7432 2.7432 2.9335 2.9335 3.2083 3.2083 3.3401 3.3401 3.6818 3.6818 3.8249 3.8249 4.3009 4.3009 4.6451 4.6451 5.6641 5.6641 6.2097 6.2097 8.9173 8.9173 9.4582 9.4582 9.9146 9.9146 10.1753 10.1753 11.6077 11.6077 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 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 ( 9573 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4061 -17.4061 -17.4047 -17.4047 -17.2321 -17.2321 -17.2289 -17.2289 -17.2233 -17.2233 -17.2224 -17.2224 -4.3758 -4.3758 -4.3439 -4.3439 0.8925 0.8925 1.0967 1.0967 1.5170 1.5170 1.9191 1.9191 2.1960 2.1960 2.3700 2.3700 2.6054 2.6054 2.7640 2.7640 3.0119 3.0119 3.4515 3.4515 3.4943 3.4943 3.5766 3.5766 3.8191 3.8191 3.8742 3.8742 5.8097 5.8097 6.0069 6.0069 9.8896 9.8896 9.9640 9.9640 10.4397 10.4397 10.8795 10.8795 11.2114 11.2114 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 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 0.1795 ( 9567 PWs) bands (ev): -45.3635 -45.3635 -45.3634 -45.3634 -17.4057 -17.4057 -17.4050 -17.4050 -17.2313 -17.2313 -17.2297 -17.2297 -17.2230 -17.2230 -17.2226 -17.2226 -4.3748 -4.3748 -4.3429 -4.3429 0.8795 0.8795 1.0849 1.0849 1.5166 1.5166 1.9030 1.9030 2.2110 2.2110 2.2926 2.2926 2.6181 2.6181 2.7728 2.7728 3.1041 3.1041 3.3097 3.3097 3.5738 3.5738 3.6003 3.6003 3.8163 3.8163 3.8407 3.8407 6.0837 6.0837 6.2643 6.2643 9.0839 9.0839 9.1226 9.1226 10.8703 10.8703 11.0058 11.0058 11.3550 11.3550 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.4277 ev ! total energy = -422.14660506 Ry Harris-Foulkes estimate = -422.14660506 Ry estimated scf accuracy < 9.5E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -179.51471121 Ry hartree contribution = 120.09011177 Ry xc contribution = -126.57133214 Ry ewald contribution = -236.15065403 Ry smearing contrib. (-TS) = -0.00001946 Ry convergence has been achieved in 10 iterations Writing output data file NaTeAu.save init_run : 1.40s CPU 1.55s WALL ( 1 calls) electrons : 39.96s CPU 41.73s WALL ( 1 calls) Called by init_run: wfcinit : 0.93s CPU 0.96s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 32.76s CPU 33.08s WALL ( 11 calls) sum_band : 5.73s CPU 6.43s WALL ( 11 calls) v_of_rho : 0.07s CPU 0.08s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.07s CPU 0.07s WALL ( 11 calls) newd : 1.37s CPU 2.18s WALL ( 11 calls) mix_rho : 0.07s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.14s WALL ( 322 calls) cegterg : 30.96s CPU 31.24s WALL ( 154 calls) Called by sum_band: sum_band:bec : 0.70s CPU 0.70s WALL ( 154 calls) addusdens : 1.01s CPU 1.68s WALL ( 11 calls) Called by *egterg: h_psi : 21.26s CPU 21.50s WALL ( 729 calls) s_psi : 1.19s CPU 1.17s WALL ( 729 calls) g_psi : 0.08s CPU 0.06s WALL ( 561 calls) cdiaghg : 5.18s CPU 5.26s WALL ( 701 calls) cegterg:over : 1.32s CPU 1.31s WALL ( 561 calls) cegterg:upda : 1.18s CPU 1.21s WALL ( 561 calls) cegterg:last : 0.44s CPU 0.42s WALL ( 164 calls) cdiaghg:chol : 0.29s CPU 0.31s WALL ( 701 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 701 calls) cdiaghg:para : 0.30s CPU 0.34s WALL ( 1402 calls) Called by h_psi: h_psi:vloc : 18.56s CPU 18.80s WALL ( 729 calls) h_psi:vnl : 2.61s CPU 2.60s WALL ( 729 calls) add_vuspsi : 1.28s CPU 1.29s WALL ( 729 calls) General routines calbec : 1.75s CPU 1.74s WALL ( 883 calls) fft : 0.24s CPU 0.26s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 20.40s CPU 20.61s WALL ( 129268 calls) interpolate : 0.06s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 6.94s CPU 7.18s WALL ( 129691 calls) PWSCF : 44.81s CPU 47.63s WALL This run was terminated on: 13:33:56 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=