Program PWSCF v.5.4.0 starts on 11Feb2017 at 5:42:10 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 61 37 10 4217 1945 292 Max 62 38 11 4226 1975 303 Sum 2221 1333 379 152023 70411 10597 bravais-lattice index = 14 lattice parameter (alat) = 9.2634 a.u. unit-cell volume = 1243.8282 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 9.263437 celldm(2)= 1.000000 celldm(3)= 1.806814 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 1.806814 ) 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 0.553461 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 W 14.00 183.84000 W( 1.00) Al 3.00 26.98150 Al( 1.00) 12 Sym. Ops. (no inversion) found ( 6 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 ) ( 0.9034068 ) 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 ) ( 0.9034068 ) 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 ) ( 0.9034068 ) 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 ) ( 0.9034068 ) 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 ) ( 0.9034068 ) 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 ) ( 0.9034068 ) 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 ) double point group D_6 (622) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' -C2 -3C2' -3C2' G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 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] 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 0.1844868), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1844868), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1844868), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1844868), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1844868), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1844868), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1844868), 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: 152023 G-vectors FFT dimensions: ( 60, 60, 108) Smooth grid: 70411 G-vectors FFT dimensions: ( 45, 45, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.55 Mb ( 514, 70) NL pseudopotentials 1.60 Mb ( 257, 408) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 4226) G-vector shells 0.02 Mb ( 2065) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.20 Mb ( 514, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.87 Mb ( 408, 2, 70) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 57.97622, renormalised to 58.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.28E-04, avg # of iterations = 3.9 total cpu time spent up to now is 18.8 secs total energy = -367.04698899 Ry Harris-Foulkes estimate = -367.12564477 Ry estimated scf accuracy < 0.18268518 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-04, avg # of iterations = 2.3 total cpu time spent up to now is 25.1 secs total energy = -367.04327664 Ry Harris-Foulkes estimate = -367.08041290 Ry estimated scf accuracy < 0.05871631 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 4.1 total cpu time spent up to now is 32.4 secs total energy = -367.04274269 Ry Harris-Foulkes estimate = -367.09557040 Ry estimated scf accuracy < 0.16580682 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.6 total cpu time spent up to now is 38.8 secs total energy = -367.06686311 Ry Harris-Foulkes estimate = -367.07060786 Ry estimated scf accuracy < 0.03706925 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 1.0 total cpu time spent up to now is 44.2 secs total energy = -367.04940090 Ry Harris-Foulkes estimate = -367.06714016 Ry estimated scf accuracy < 0.04043834 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 2.4 total cpu time spent up to now is 50.3 secs total energy = -367.01420430 Ry Harris-Foulkes estimate = -367.05972476 Ry estimated scf accuracy < 0.26168080 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 2.4 total cpu time spent up to now is 56.6 secs total energy = -367.03157258 Ry Harris-Foulkes estimate = -367.03647061 Ry estimated scf accuracy < 0.30350576 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.39E-05, avg # of iterations = 2.3 total cpu time spent up to now is 62.9 secs total energy = -367.06873781 Ry Harris-Foulkes estimate = -367.04175836 Ry estimated scf accuracy < 0.01704447 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-05, avg # of iterations = 2.0 total cpu time spent up to now is 68.6 secs total energy = -367.06922068 Ry Harris-Foulkes estimate = -367.06963812 Ry estimated scf accuracy < 0.00282320 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.87E-06, avg # of iterations = 2.4 total cpu time spent up to now is 74.2 secs total energy = -367.06930817 Ry Harris-Foulkes estimate = -367.06926346 Ry estimated scf accuracy < 0.00068904 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 4.2 total cpu time spent up to now is 80.4 secs total energy = -367.06956944 Ry Harris-Foulkes estimate = -367.06934148 Ry estimated scf accuracy < 0.00002691 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.64E-08, avg # of iterations = 4.1 total cpu time spent up to now is 86.9 secs total energy = -367.06957926 Ry Harris-Foulkes estimate = -367.06957407 Ry estimated scf accuracy < 0.00001220 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.5 total cpu time spent up to now is 92.5 secs total energy = -367.06957438 Ry Harris-Foulkes estimate = -367.06957962 Ry estimated scf accuracy < 0.00004066 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.6 total cpu time spent up to now is 98.1 secs total energy = -367.06957811 Ry Harris-Foulkes estimate = -367.06957464 Ry estimated scf accuracy < 0.00001366 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 103.4 secs total energy = -367.06957909 Ry Harris-Foulkes estimate = -367.06957813 Ry estimated scf accuracy < 0.00001310 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-08, avg # of iterations = 1.0 total cpu time spent up to now is 109.9 secs total energy = -367.06957949 Ry Harris-Foulkes estimate = -367.06957910 Ry estimated scf accuracy < 0.00001154 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 1.0 total cpu time spent up to now is 115.2 secs total energy = -367.06957947 Ry Harris-Foulkes estimate = -367.06957951 Ry estimated scf accuracy < 0.00000834 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 1.4 total cpu time spent up to now is 120.9 secs total energy = -367.06958174 Ry Harris-Foulkes estimate = -367.06957965 Ry estimated scf accuracy < 0.00000023 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 3.4 total cpu time spent up to now is 126.9 secs total energy = -367.06958204 Ry Harris-Foulkes estimate = -367.06958176 Ry estimated scf accuracy < 0.00000040 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 1.1 total cpu time spent up to now is 132.3 secs total energy = -367.06958199 Ry Harris-Foulkes estimate = -367.06958204 Ry estimated scf accuracy < 0.00000077 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-10, avg # of iterations = 1.6 total cpu time spent up to now is 137.8 secs total energy = -367.06958209 Ry Harris-Foulkes estimate = -367.06958200 Ry estimated scf accuracy < 0.00000020 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-10, avg # of iterations = 1.0 total cpu time spent up to now is 143.2 secs total energy = -367.06958214 Ry Harris-Foulkes estimate = -367.06958210 Ry estimated scf accuracy < 0.00000008 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-10, avg # of iterations = 1.0 total cpu time spent up to now is 148.6 secs total energy = -367.06958216 Ry Harris-Foulkes estimate = -367.06958215 Ry estimated scf accuracy < 0.00000005 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.34E-11, avg # of iterations = 1.5 total cpu time spent up to now is 154.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8799 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8817 -33.8817 -33.8815 -33.8815 -24.1839 -24.1839 -24.1821 -24.1821 -24.0894 -24.0894 -24.0892 -24.0892 -0.3299 -0.3299 1.4933 1.4933 1.7792 1.7792 6.1363 6.1363 6.5328 6.5328 6.6220 6.6220 6.8582 6.8582 6.9147 6.9147 7.0168 7.0168 7.1557 7.1557 7.4843 7.4843 7.8845 7.8845 7.9712 7.9712 8.4190 8.4190 8.4742 8.4742 8.5202 8.5202 9.1099 9.1099 9.1232 9.1232 9.3841 9.3841 9.8449 9.8449 10.0951 10.0951 10.3843 10.3843 10.8528 10.8528 10.9528 10.9528 11.4895 11.4895 12.3561 12.3561 12.3775 12.3775 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.1874 0.1874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1845 ( 8728 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8817 -33.8816 -33.8815 -33.8815 -24.1834 -24.1834 -24.1825 -24.1824 -24.0894 -24.0893 -24.0892 -24.0890 -0.1047 -0.1047 0.5575 0.5575 3.0574 3.0574 4.7110 4.7112 6.5559 6.6274 6.6410 6.7256 6.7288 6.8152 6.8165 6.9203 7.2680 7.2691 7.4298 7.4357 7.9095 7.9126 8.0185 8.1244 8.1474 8.2465 8.2504 8.2590 8.3987 8.4931 8.6264 8.8105 8.9599 8.9634 8.9799 9.0914 9.1774 9.2302 9.5688 9.7920 9.8246 9.9832 10.4904 10.4911 11.0531 11.2566 11.5312 11.5319 11.6104 11.6808 11.7689 11.8294 12.6349 12.8027 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 ( 8785 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8818 -33.8817 -33.8816 -33.8816 -24.1839 -24.1838 -24.1823 -24.1822 -24.0899 -24.0899 -24.0897 -24.0897 -0.0865 -0.0865 1.6926 1.6926 2.0327 2.0327 5.0531 5.0541 5.8760 5.8766 6.2123 6.2277 6.3929 6.4197 6.5008 6.5098 7.0919 7.0950 7.1542 7.2133 7.2617 7.2658 7.3684 7.4053 8.0425 8.0485 8.4958 8.5418 8.8481 8.9238 9.0241 9.0687 9.2108 9.2484 9.4318 9.4719 9.5342 9.5573 9.6903 9.7190 10.2297 10.2697 10.6538 10.6568 11.1172 11.1276 11.7180 11.7489 12.0228 12.0789 12.4894 12.5495 12.5977 12.6793 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1845 ( 8792 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8818 -33.8817 -33.8816 -33.8816 -24.1835 -24.1835 -24.1827 -24.1826 -24.0900 -24.0899 -24.0898 -24.0896 0.1364 0.1364 0.7912 0.7912 3.2644 3.2645 4.8497 4.8499 5.2372 5.2390 5.6720 5.6746 6.4877 6.4969 6.5625 6.5761 6.7858 6.7985 7.1484 7.1514 7.6885 7.7251 8.0220 8.0666 8.1545 8.1855 8.6364 8.6783 8.7854 8.8743 8.9966 9.0169 9.2938 9.3486 9.4329 9.4729 9.7135 9.7620 9.8110 9.8371 10.0115 10.0604 10.4386 10.4712 11.3111 11.3354 11.5285 11.5742 11.8984 11.9103 12.3685 12.4579 12.5062 12.5230 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 8803 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8819 -33.8818 -33.8818 -33.8817 -24.1839 -24.1838 -24.1829 -24.1827 -24.0909 -24.0909 -24.0908 -24.0908 0.6302 0.6302 2.2860 2.2861 2.7467 2.7468 3.3285 3.3286 4.6675 4.6680 4.9352 4.9353 6.0998 6.1000 6.2166 6.2191 6.7621 6.7790 6.9269 6.9305 6.9526 6.9599 7.6738 7.6979 7.8344 7.8563 8.1256 8.1471 8.9663 9.0435 9.1451 9.2248 9.3101 9.3513 9.5842 9.6044 9.9231 9.9729 10.1830 10.2051 10.5767 10.5798 11.8483 11.8537 12.0362 12.0754 12.2706 12.3760 12.4450 12.4867 12.7133 12.7292 13.2545 13.3501 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1845 ( 8801 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8819 -33.8818 -33.8818 -33.8817 -24.1836 -24.1835 -24.1831 -24.1830 -24.0910 -24.0909 -24.0908 -24.0907 0.8461 0.8461 1.4769 1.4769 3.4354 3.4356 3.9115 3.9117 4.0471 4.0479 5.2086 5.2104 5.7996 5.8018 6.2792 6.2872 6.5102 6.5158 6.5598 6.5728 6.8449 6.8673 7.8710 7.8913 8.0735 8.1024 8.5853 8.6159 8.8408 8.9178 9.1547 9.1885 9.3005 9.3798 9.6167 9.7274 9.8612 9.8811 10.0537 10.1282 10.7177 10.7234 11.2848 11.2915 12.1304 12.1735 12.2077 12.2444 12.5225 12.5787 12.7127 12.7400 12.9549 13.0160 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 8808 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8819 -33.8819 -33.8818 -33.8818 -24.1838 -24.1838 -24.1832 -24.1832 -24.0914 -24.0914 -24.0914 -24.0914 1.7336 1.7336 1.8271 1.8271 3.1062 3.1062 3.4828 3.4828 3.8367 3.8367 3.8862 3.8862 5.6205 5.6205 6.1185 6.1185 6.5891 6.5891 6.9354 6.9354 6.9854 6.9854 7.6632 7.6632 7.9747 7.9747 8.4806 8.4806 8.7967 8.7967 8.9533 8.9533 9.1880 9.1880 9.6670 9.6670 9.7491 9.7491 10.1301 10.1301 11.4911 11.4911 12.0792 12.0792 12.4142 12.4142 12.5520 12.5520 12.7187 12.7187 12.9090 12.9090 13.0986 13.0986 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.1845 ( 8830 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8819 -33.8819 -33.8819 -33.8819 -24.1836 -24.1836 -24.1833 -24.1833 -24.0915 -24.0914 -24.0914 -24.0913 1.9233 1.9237 2.0466 2.0468 2.4764 2.4771 2.6802 2.6808 4.6861 4.6872 4.7767 4.7774 5.8506 5.8520 6.1158 6.1196 6.2171 6.2213 6.4040 6.4241 6.5206 6.5439 7.4391 7.4431 8.2774 8.2800 8.3416 8.3482 8.9268 8.9923 9.1334 9.1538 9.2156 9.2587 9.5935 9.6903 9.7416 9.7972 10.0370 10.1658 11.4979 11.5044 11.6015 11.6110 12.5289 12.5539 12.6281 12.6888 12.7562 12.7725 13.2840 13.2867 13.3349 13.3612 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 8775 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8818 -33.8818 -33.8817 -33.8817 -24.1839 -24.1838 -24.1827 -24.1826 -24.0907 -24.0907 -24.0905 -24.0905 0.3936 0.3936 2.0898 2.0899 2.5208 2.5208 4.1512 4.1514 4.5116 4.5125 5.5766 5.5788 5.6209 5.6232 6.1669 6.1710 6.6523 6.6561 6.9922 6.9927 7.4005 7.4744 7.5831 7.6760 8.4789 8.4860 8.5935 8.6214 8.9681 8.9832 9.0345 9.0734 9.2932 9.3114 9.4774 9.5120 9.6713 9.7117 9.9100 9.9632 10.1069 10.1321 11.6398 11.6751 11.8852 11.8931 12.1383 12.1504 12.5875 12.6826 12.7802 12.8617 12.9950 13.0085 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.1845 ( 8799 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8818 -33.8818 -33.8817 -33.8817 -24.1836 -24.1835 -24.1830 -24.1829 -24.0907 -24.0906 -24.0906 -24.0905 0.6119 0.6119 1.2510 1.2511 3.6384 3.6387 4.3201 4.3221 4.6440 4.6463 4.8897 4.8920 5.1134 5.1163 5.8243 5.8282 6.9728 6.9829 7.3887 7.4079 7.5514 7.5894 7.6787 7.7159 8.2744 8.2884 8.6137 8.6473 8.8680 8.8832 8.9938 9.0389 9.3724 9.3841 9.5233 9.5933 9.7537 9.8590 10.0233 10.1692 10.2063 10.2885 11.0284 11.0348 11.8939 11.9303 12.1100 12.1904 12.4026 12.4834 12.6269 12.6508 12.7469 12.8124 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0006 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 ( 8814 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8819 -33.8819 -33.8819 -33.8818 -24.1838 -24.1837 -24.1832 -24.1831 -24.0914 -24.0914 -24.0914 -24.0913 1.3253 1.3253 2.6402 2.6408 2.8726 2.8736 3.4066 3.4068 3.9717 3.9754 4.1119 4.1166 5.0036 5.0075 5.2560 5.2605 6.1936 6.1949 7.4227 7.4452 7.6372 7.6642 7.7681 7.8256 8.5300 8.5382 8.7928 8.8441 8.8958 8.9690 9.0412 9.1212 9.3057 9.3946 9.5254 9.6061 9.7992 9.8513 10.0619 10.0999 10.5742 10.6001 12.0883 12.1881 12.2078 12.3084 12.4510 12.5475 12.5963 12.6077 12.7726 12.8157 12.9076 12.9826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.1845 ( 8808 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8819 -33.8819 -33.8819 -33.8818 -24.1836 -24.1836 -24.1833 -24.1833 -24.0915 -24.0914 -24.0914 -24.0913 1.5335 1.5336 2.1369 2.1371 2.8473 2.8474 3.4006 3.4010 4.0481 4.0499 4.5856 4.5873 4.7599 4.7621 5.8203 5.8224 6.3342 6.3361 7.0291 7.0346 7.2557 7.2608 7.7683 7.7738 8.1720 8.1918 8.3088 8.3381 9.0959 9.1062 9.2481 9.3234 9.4660 9.5047 9.5565 9.6680 9.8537 9.9119 10.1879 10.2473 10.9247 10.9371 11.6378 11.6719 12.1918 12.2447 12.4088 12.4611 12.7727 12.7879 13.0027 13.0314 13.3370 13.3866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6449 0.4223 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 8823 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8820 -33.8819 -33.8819 -33.8819 -24.1837 -24.1835 -24.1835 -24.1834 -24.0917 -24.0917 -24.0917 -24.0917 2.2880 2.2880 2.4842 2.4845 2.5395 2.5395 3.6043 3.6043 4.0335 4.0338 4.0338 4.0356 4.3298 4.3298 4.9072 4.9088 4.9508 4.9508 7.7078 7.7078 8.1240 8.1367 8.1572 8.1572 8.8064 8.8509 8.8509 8.8918 8.9365 8.9365 9.4642 9.4642 9.5719 9.6935 9.8409 9.8409 9.9611 9.9611 10.2009 10.2009 10.6584 10.6851 10.7288 10.7288 12.2258 12.2258 12.3860 12.3936 12.3936 12.4056 12.8915 13.0217 13.0223 13.0225 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1845 ( 8802 PWs) bands (ev): -62.4461 -62.4461 -62.4461 -62.4461 -33.8819 -33.8819 -33.8819 -33.8819 -24.1836 -24.1835 -24.1835 -24.1834 -24.0916 -24.0916 -24.0916 -24.0916 2.4655 2.4669 2.6778 2.6859 2.7365 2.7465 2.9961 2.9987 3.3621 3.3794 3.3821 3.4024 5.2447 5.2510 5.8435 5.8648 5.8883 5.9151 6.6665 6.6768 7.4052 7.4162 7.4640 7.4848 8.6469 8.6772 8.7191 8.7556 9.2454 9.2825 9.4084 9.5424 9.5502 9.5802 9.5857 9.7194 10.2430 10.2431 10.4395 10.4545 11.1164 11.1472 11.1860 11.2420 12.1758 12.2146 12.3805 12.3906 12.5449 12.5943 12.7959 12.8108 12.9461 12.9961 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9329 ev ! total energy = -367.06958218 Ry Harris-Foulkes estimate = -367.06958216 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.29995734 Ry hartree contribution = 78.24381989 Ry xc contribution = -106.72516431 Ry ewald contribution = -229.28797388 Ry smearing contrib. (-TS) = -0.00030654 Ry convergence has been achieved in 24 iterations Writing output data file Al5W.save init_run : 7.79s CPU 4.17s WALL ( 1 calls) electrons : 269.82s CPU 147.95s WALL ( 1 calls) Called by init_run: wfcinit : 6.16s CPU 3.22s WALL ( 1 calls) potinit : 0.26s CPU 0.14s WALL ( 1 calls) Called by electrons: c_bands : 196.72s CPU 108.97s WALL ( 25 calls) sum_band : 54.02s CPU 28.87s WALL ( 25 calls) v_of_rho : 0.54s CPU 0.28s WALL ( 25 calls) v_h : 0.03s CPU 0.02s WALL ( 25 calls) v_xc : 0.51s CPU 0.26s WALL ( 25 calls) newd : 17.96s CPU 9.49s WALL ( 25 calls) mix_rho : 0.67s CPU 0.36s WALL ( 25 calls) Called by c_bands: init_us_2 : 1.35s CPU 0.72s WALL ( 714 calls) cegterg : 174.96s CPU 97.73s WALL ( 350 calls) Called by sum_band: sum_band:bec : 15.41s CPU 7.85s WALL ( 350 calls) addusdens : 5.80s CPU 3.77s WALL ( 25 calls) Called by *egterg: h_psi : 128.18s CPU 70.27s WALL ( 1118 calls) s_psi : 18.14s CPU 9.75s WALL ( 1118 calls) g_psi : 0.19s CPU 0.10s WALL ( 754 calls) cdiaghg : 17.65s CPU 10.89s WALL ( 1090 calls) cegterg:over : 5.28s CPU 3.20s WALL ( 754 calls) cegterg:upda : 4.23s CPU 2.39s WALL ( 754 calls) cegterg:last : 1.38s CPU 0.92s WALL ( 350 calls) cdiaghg:chol : 0.96s CPU 0.65s WALL ( 1090 calls) cdiaghg:inve : 0.53s CPU 0.34s WALL ( 1090 calls) cdiaghg:para : 1.04s CPU 0.70s WALL ( 2180 calls) Called by h_psi: h_psi:vloc : 91.74s CPU 50.70s WALL ( 1118 calls) h_psi:vnl : 36.16s CPU 19.41s WALL ( 1118 calls) add_vuspsi : 21.38s CPU 11.43s WALL ( 1118 calls) General routines calbec : 21.80s CPU 11.59s WALL ( 1468 calls) fft : 1.60s CPU 0.83s WALL ( 769 calls) ffts : 0.22s CPU 0.11s WALL ( 200 calls) fftw : 107.95s CPU 59.32s WALL ( 275484 calls) interpolate : 0.46s CPU 0.24s WALL ( 200 calls) Parallel routines fft_scatter : 45.31s CPU 24.94s WALL ( 276453 calls) PWSCF : 4m41.36s CPU 2m36.64s WALL This run was terminated on: 5:44:47 11Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=