Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:31:36 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 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 39 28 8 2195 1306 202 Max 40 29 9 2202 1325 208 Sum 1417 1015 295 79079 47381 7339 bravais-lattice index = 14 lattice parameter (alat) = 8.0238 a.u. unit-cell volume = 817.1935 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 57.0000 Ry charge density cutoff = 320.0000 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)= 8.023777 celldm(2)= 1.000000 celldm(3)= 1.826660 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 1.826660 ) 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 0.547447 ) PseudoPot. # 1 for Ir read from file: /users/gautes/Pseudo/Ir.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd4c837ca97213b67411386bdf0d9b77 Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Ir 17.00 192.21700 Ir( 1.00) Al 3.00 26.98150 Al( 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 ) ( -0.9133302 ) 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 ) ( 0.9133302 ) 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 ) ( -0.9133302 ) 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 ) ( -0.9133302 ) 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 ) ( 0.9133302 ) 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 ) ( 0.9133302 ) 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 ) ( 0.9133302 ) 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 ) ( -0.9133302 ) 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 ) ( 0.9133302 ) 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 ) ( 0.9133302 ) 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 ) ( -0.9133302 ) 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 ) ( -0.9133302 ) 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 0.1824824), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1824824), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1824824), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1824824), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1824824), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1824824), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1824824), 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: 79079 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 47381 G-vectors FFT dimensions: ( 40, 40, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 342, 62) NL pseudopotentials 0.71 Mb ( 171, 272) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2197) G-vector shells 0.01 Mb ( 1020) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 342, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.51 Mb ( 272, 2, 62) Arrays for rho mixing 0.74 Mb ( 6075, 8) Initial potential from superposition of free atoms starting charge 51.98611, renormalised to 52.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 44.0 Mb Self-consistent Calculation iteration # 1 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.1 total cpu time spent up to now is 8.0 secs total energy = -481.03781562 Ry Harris-Foulkes estimate = -481.22851395 Ry estimated scf accuracy < 0.32055138 Ry iteration # 2 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 3.9 total cpu time spent up to now is 10.9 secs total energy = -480.96434912 Ry Harris-Foulkes estimate = -481.27079876 Ry estimated scf accuracy < 0.74338303 Ry iteration # 3 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.16E-04, avg # of iterations = 2.5 total cpu time spent up to now is 13.4 secs total energy = -481.12601421 Ry Harris-Foulkes estimate = -481.14763031 Ry estimated scf accuracy < 0.06155666 Ry iteration # 4 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-04, avg # of iterations = 2.5 total cpu time spent up to now is 15.8 secs total energy = -481.13563230 Ry Harris-Foulkes estimate = -481.13591081 Ry estimated scf accuracy < 0.00072376 Ry iteration # 5 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-06, avg # of iterations = 6.1 total cpu time spent up to now is 19.4 secs total energy = -481.13596049 Ry Harris-Foulkes estimate = -481.13597634 Ry estimated scf accuracy < 0.00006345 Ry iteration # 6 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-07, avg # of iterations = 2.0 total cpu time spent up to now is 21.6 secs total energy = -481.13596598 Ry Harris-Foulkes estimate = -481.13596694 Ry estimated scf accuracy < 0.00000264 Ry iteration # 7 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-09, avg # of iterations = 3.1 total cpu time spent up to now is 24.4 secs total energy = -481.13596675 Ry Harris-Foulkes estimate = -481.13596678 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-10, avg # of iterations = 2.0 total cpu time spent up to now is 26.5 secs total energy = -481.13596675 Ry Harris-Foulkes estimate = -481.13596676 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 57.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.53E-11, avg # of iterations = 2.6 total cpu time spent up to now is 28.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5975 PWs) bands (ev): -79.6737 -79.6737 -79.6737 -79.6737 -46.5411 -46.5411 -46.5410 -46.5410 -33.0767 -33.0767 -33.0752 -33.0752 -33.0225 -33.0225 -33.0222 -33.0222 1.1101 1.1101 3.0616 3.0616 4.3013 4.3013 6.9580 6.9580 7.3948 7.3948 7.4910 7.4910 7.9418 7.9418 8.0839 8.0839 8.4006 8.4006 8.5832 8.5832 8.9122 8.9122 9.4097 9.4097 9.6169 9.6169 11.1874 11.1874 12.1166 12.1166 12.5373 12.5373 13.3252 13.3252 14.0579 14.0579 14.1243 14.1243 14.6377 14.6377 15.3462 15.3462 15.3867 15.3867 15.4585 15.4585 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 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 0.1825 ( 5975 PWs) bands (ev): -79.6737 -79.6737 -79.6737 -79.6737 -46.5410 -46.5410 -46.5410 -46.5410 -33.0764 -33.0764 -33.0756 -33.0756 -33.0224 -33.0224 -33.0223 -33.0223 1.3987 1.3987 2.2150 2.2150 5.3636 5.3636 6.5401 6.5401 7.4035 7.4035 7.4528 7.4528 7.9265 7.9265 7.9946 7.9946 8.6791 8.6791 8.7348 8.7348 9.0958 9.0958 9.4209 9.4209 9.4527 9.4527 10.2024 10.2024 12.3769 12.3769 12.8316 12.8316 13.2246 13.2246 13.5911 13.5911 13.7491 13.7491 13.7851 13.7851 15.5384 15.5384 15.5578 15.5578 15.6772 15.6772 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 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 0.1925-0.0000 ( 5959 PWs) bands (ev): -79.6737 -79.6737 -79.6736 -79.6736 -46.5411 -46.5411 -46.5411 -46.5411 -33.0768 -33.0768 -33.0755 -33.0755 -33.0231 -33.0231 -33.0230 -33.0230 1.4423 1.4423 3.4148 3.4148 4.5158 4.5158 6.9721 6.9721 7.1735 7.1735 7.3308 7.3308 7.9651 7.9651 8.0092 8.0092 8.2439 8.2439 8.3631 8.3631 8.6689 8.6689 9.3881 9.3881 9.6136 9.6136 10.9982 10.9982 11.4260 11.4260 11.6802 11.6802 12.6133 12.6133 13.5797 13.5797 13.8816 13.8816 13.9395 13.9395 14.3297 14.3297 14.7801 14.7801 15.2386 15.2386 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 0.0000 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 0.1925 0.1825 ( 5946 PWs) bands (ev): -79.6737 -79.6737 -79.6736 -79.6736 -46.5410 -46.5410 -46.5410 -46.5410 -33.0765 -33.0765 -33.0758 -33.0758 -33.0231 -33.0231 -33.0230 -33.0230 1.7295 1.7295 2.5451 2.5451 5.5638 5.5638 6.6667 6.6667 7.1301 7.1301 7.2493 7.2493 7.9194 7.9194 7.9894 7.9894 8.4938 8.4938 8.6345 8.6345 8.9201 8.9201 9.2521 9.2521 9.3543 9.3543 10.2055 10.2055 11.3236 11.3236 11.9313 11.9313 12.1931 12.1931 13.0752 13.0752 13.8180 13.8180 13.8559 13.8559 15.0026 15.0026 15.4943 15.4943 15.9862 15.9862 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 0.4697 0.4697 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 ( 5933 PWs) bands (ev): -79.6736 -79.6736 -79.6736 -79.6736 -46.5412 -46.5412 -46.5412 -46.5412 -33.0769 -33.0769 -33.0761 -33.0761 -33.0246 -33.0246 -33.0245 -33.0245 2.4002 2.4002 4.4046 4.4046 5.1376 5.1376 5.7202 5.7202 6.7173 6.7173 7.1227 7.1227 7.6007 7.6007 7.9970 7.9970 8.2635 8.2635 8.4588 8.4588 8.7325 8.7325 9.2896 9.2896 9.5485 9.5485 9.8415 9.8415 9.9539 9.9539 10.5641 10.5641 11.4497 11.4497 12.4001 12.4001 13.1551 13.1551 13.8756 13.8756 14.2176 14.2176 15.1718 15.1718 15.5979 15.5979 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 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1825 ( 5934 PWs) bands (ev): -79.6736 -79.6736 -79.6736 -79.6736 -46.5412 -46.5412 -46.5411 -46.5411 -33.0767 -33.0767 -33.0763 -33.0763 -33.0246 -33.0246 -33.0245 -33.0245 2.6808 2.6808 3.4836 3.4836 5.8084 5.8084 6.1679 6.1679 6.4322 6.4322 6.8534 6.8534 7.8599 7.8599 8.2271 8.2271 8.4347 8.4347 8.5287 8.5287 8.7586 8.7586 9.0390 9.0390 9.1921 9.1921 9.6670 9.6670 10.1866 10.1866 10.7122 10.7122 11.0583 11.0583 11.9000 11.9000 13.3484 13.3484 13.8548 13.8548 14.2846 14.2846 15.2609 15.2609 15.7687 15.7687 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 ( 5902 PWs) bands (ev): -79.6736 -79.6736 -79.6736 -79.6736 -46.5413 -46.5413 -46.5411 -46.5411 -33.0769 -33.0769 -33.0764 -33.0764 -33.0253 -33.0253 -33.0252 -33.0252 3.5801 3.5801 4.3011 4.3011 5.4242 5.4242 6.0204 6.0204 6.0809 6.0809 6.2767 6.2767 7.6199 7.6199 7.7254 7.7254 8.1577 8.1577 8.7797 8.7797 8.9654 8.9654 9.2328 9.2328 9.2745 9.2745 9.5407 9.5407 9.6758 9.6758 9.7452 9.7452 11.1328 11.1328 11.5473 11.5473 12.7997 12.7997 13.9380 13.9380 15.1920 15.1920 15.3878 15.3878 15.5947 15.5947 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1825 ( 5944 PWs) bands (ev): -79.6736 -79.6736 -79.6736 -79.6736 -46.5413 -46.5413 -46.5413 -46.5413 -33.0768 -33.0768 -33.0766 -33.0766 -33.0253 -33.0253 -33.0252 -33.0252 3.8508 3.8508 4.4415 4.4415 4.7350 4.7350 5.1875 5.1875 6.5463 6.5463 6.7756 6.7756 7.8585 7.8585 8.2177 8.2177 8.3409 8.3409 8.6394 8.6394 8.8445 8.8445 9.1054 9.1054 9.3248 9.3248 9.5382 9.5382 9.5551 9.5551 10.2459 10.2459 10.4893 10.4893 11.1232 11.1232 13.1813 13.1813 13.6110 13.6110 14.2854 14.2854 14.7589 14.7589 15.7143 15.7143 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 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5963 PWs) bands (ev): -79.6737 -79.6737 -79.6736 -79.6736 -46.5412 -46.5412 -46.5412 -46.5412 -33.0769 -33.0769 -33.0759 -33.0759 -33.0243 -33.0243 -33.0241 -33.0241 2.0898 2.0898 4.0934 4.0934 4.9353 4.9353 6.4976 6.4976 6.5799 6.5799 7.3351 7.3351 7.6529 7.6529 7.9389 7.9389 8.1478 8.1478 8.4455 8.4455 8.5368 8.5368 9.2593 9.2593 9.6098 9.6098 10.0719 10.0719 10.1856 10.1856 11.2552 11.2552 11.6525 11.6525 12.5045 12.5045 13.1110 13.1110 13.9585 13.9585 14.5061 14.5061 15.5233 15.5233 15.7143 15.7143 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 0.0600 0.0600 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1825 ( 5940 PWs) bands (ev): -79.6736 -79.6736 -79.6736 -79.6736 -46.5412 -46.5412 -46.5411 -46.5411 -33.0766 -33.0766 -33.0762 -33.0762 -33.0243 -33.0243 -33.0241 -33.0241 2.3732 2.3732 3.1829 3.1829 5.8908 5.8908 6.5919 6.5919 6.7219 6.7219 6.8013 6.8013 7.6458 7.6458 8.0591 8.0591 8.4844 8.4844 8.5293 8.5293 8.6918 8.6918 9.0722 9.0722 9.2276 9.2276 9.8826 9.8826 10.4140 10.4140 10.7179 10.7179 11.5347 11.5347 11.9992 11.9992 13.8633 13.8633 14.3995 14.3995 14.8292 14.8292 15.3430 15.3430 15.7650 15.7650 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 ( 5933 PWs) bands (ev): -79.6736 -79.6736 -79.6736 -79.6736 -46.5413 -46.5413 -46.5412 -46.5412 -33.0769 -33.0769 -33.0764 -33.0764 -33.0255 -33.0255 -33.0250 -33.0250 3.2929 3.2929 5.0227 5.0227 5.2804 5.2804 5.7259 5.7259 6.2302 6.2302 6.7393 6.7393 7.2185 7.2185 7.5069 7.5069 7.8927 7.8927 8.5139 8.5139 8.7805 8.7805 9.1209 9.1209 9.3008 9.3008 9.4763 9.4763 9.9660 9.9660 10.2610 10.2610 11.0319 11.0319 11.4489 11.4489 12.7500 12.7500 14.7828 14.7828 14.9348 14.9348 15.7094 15.7094 16.0846 16.0846 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1825 ( 5929 PWs) bands (ev): -79.6736 -79.6736 -79.6736 -79.6736 -46.5413 -46.5413 -46.5412 -46.5412 -33.0768 -33.0768 -33.0765 -33.0765 -33.0255 -33.0255 -33.0250 -33.0250 3.5655 3.5655 4.3442 4.3442 5.2493 5.2493 5.8055 5.8055 6.3553 6.3553 6.7100 6.7100 7.2550 7.2550 7.9139 7.9139 8.3397 8.3397 8.4592 8.4592 8.7504 8.7504 9.0504 9.0504 9.2779 9.2779 9.5104 9.5104 9.7951 9.7951 10.2552 10.2552 10.7826 10.7826 11.2101 11.2101 13.3017 13.3017 14.1508 14.1508 14.4829 14.4829 15.0870 15.0870 15.8684 15.8686 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 ( 5946 PWs) bands (ev): -79.6736 -79.6736 -79.6736 -79.6736 -46.5414 -46.5414 -46.5413 -46.5413 -33.0769 -33.0769 -33.0767 -33.0767 -33.0260 -33.0260 -33.0253 -33.0253 4.4675 4.4675 4.5403 4.5403 5.2325 5.2325 6.5194 6.5194 6.5323 6.5323 6.6152 6.6152 6.7960 6.7960 6.8102 6.8102 6.8147 6.8147 8.4262 8.4262 8.5205 8.5205 8.9337 8.9337 9.4751 9.4751 9.8247 9.8247 10.2080 10.2080 10.3934 10.3934 10.4272 10.4272 10.8915 10.8915 12.6778 12.6778 15.8116 15.8116 16.0632 16.0632 16.0929 16.0929 16.2778 16.2778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1825 ( 5916 PWs) bands (ev): -79.6736 -79.6736 -79.6736 -79.6736 -46.5413 -46.5413 -46.5412 -46.5412 -33.0768 -33.0768 -33.0766 -33.0766 -33.0260 -33.0260 -33.0253 -33.0253 4.7302 4.7302 4.8021 4.8021 5.4031 5.4031 5.5201 5.5201 5.5690 5.5690 5.9115 5.9115 7.4488 7.4488 7.7451 7.7451 7.8777 7.8777 8.4259 8.4259 8.6561 8.6561 8.7454 8.7454 9.3077 9.3077 9.6599 9.6599 9.9903 9.9903 10.3664 10.3664 10.6914 10.6914 10.7744 10.7744 13.0887 13.0887 14.2915 14.2915 14.5379 14.5379 14.7528 14.7528 16.9856 16.9858 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 0.2465 0.2465 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.0735 ev ! total energy = -481.13596676 Ry Harris-Foulkes estimate = -481.13596676 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -227.87501106 Ry hartree contribution = 133.73557573 Ry xc contribution = -92.54754997 Ry ewald contribution = -294.44875895 Ry smearing contrib. (-TS) = -0.00022251 Ry convergence has been achieved in 9 iterations Writing output data file Al3Ir.save init_run : 1.15s CPU 1.22s WALL ( 1 calls) electrons : 25.23s CPU 25.64s WALL ( 1 calls) Called by init_run: wfcinit : 0.85s CPU 0.87s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 19.95s CPU 20.27s WALL ( 10 calls) sum_band : 4.09s CPU 4.15s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 1.20s CPU 1.21s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 294 calls) cegterg : 18.06s CPU 18.32s WALL ( 140 calls) Called by sum_band: sum_band:bec : 1.23s CPU 1.23s WALL ( 140 calls) addusdens : 0.62s CPU 0.62s WALL ( 10 calls) Called by *egterg: h_psi : 11.19s CPU 11.48s WALL ( 577 calls) s_psi : 1.64s CPU 1.65s WALL ( 577 calls) g_psi : 0.04s CPU 0.03s WALL ( 423 calls) cdiaghg : 3.91s CPU 3.99s WALL ( 549 calls) cegterg:over : 0.66s CPU 0.66s WALL ( 423 calls) cegterg:upda : 0.60s CPU 0.56s WALL ( 423 calls) cegterg:last : 0.21s CPU 0.19s WALL ( 140 calls) cdiaghg:chol : 0.22s CPU 0.24s WALL ( 549 calls) cdiaghg:inve : 0.17s CPU 0.15s WALL ( 549 calls) cdiaghg:para : 0.26s CPU 0.25s WALL ( 1098 calls) Called by h_psi: h_psi:vloc : 8.17s CPU 8.39s WALL ( 577 calls) h_psi:vnl : 3.00s CPU 3.05s WALL ( 577 calls) add_vuspsi : 1.73s CPU 1.70s WALL ( 577 calls) General routines calbec : 1.77s CPU 1.84s WALL ( 717 calls) fft : 0.09s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.01s WALL ( 80 calls) fftw : 9.04s CPU 9.30s WALL ( 110860 calls) interpolate : 0.05s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 3.68s CPU 3.73s WALL ( 111244 calls) PWSCF : 29.08s CPU 30.65s WALL This run was terminated on: 18:32: 7 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=