Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:37 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 54 44 12 2391 1789 270 Max 56 45 13 2395 1813 275 Sum 1963 1613 467 86139 64849 9837 bravais-lattice index = 14 lattice parameter (alat) = 10.1679 a.u. unit-cell volume = 1542.4161 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 222.0000 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)= 10.167897 celldm(2)= 1.073313 celldm(3)= 1.367041 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.073313 0.000000 ) a(3) = ( 0.000000 0.000000 1.367041 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.931695 -0.000000 ) b(3) = ( 0.000000 0.000000 0.731507 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 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 H 1.00 1.00790 H( 1.00) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops., with inversion, found ( 4 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 =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5366566 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6835207 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5366566 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6835207 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5366566 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6835207 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5366566 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6835207 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 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 C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 18 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2438356), wk = 0.0416667 k( 3) = ( 0.0000000 0.2329236 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2329236 0.2438356), wk = 0.0833333 k( 5) = ( 0.0000000 -0.4658473 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.4658473 0.2438356), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.2438356), wk = 0.0833333 k( 9) = ( 0.2500000 0.2329236 -0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2329236 0.2438356), wk = 0.1666667 k( 11) = ( 0.2500000 -0.4658473 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4658473 0.2438356), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.2438356), wk = 0.0416667 k( 15) = ( -0.5000000 0.2329236 0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2329236 0.2438356), wk = 0.0833333 k( 17) = ( -0.5000000 -0.4658473 0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.4658473 0.2438356), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0833333 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1666667 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0208333 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 15) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 16) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 17) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 18) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 86139 G-vectors FFT dimensions: ( 50, 54, 72) Smooth grid: 64849 G-vectors FFT dimensions: ( 45, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 474, 44) NL pseudopotentials 0.87 Mb ( 237, 240) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.02 Mb ( 2392) G-vector shells 0.01 Mb ( 1167) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 474, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.32 Mb ( 240, 2, 44) Arrays for rho mixing 0.66 Mb ( 5400, 8) Initial potential from superposition of free atoms starting charge 35.98625, renormalised to 36.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.9 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 9.4 secs total energy = -51.10430176 Ry Harris-Foulkes estimate = -51.49232931 Ry estimated scf accuracy < 1.04087675 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-03, avg # of iterations = 1.0 total cpu time spent up to now is 12.2 secs total energy = -51.16244614 Ry Harris-Foulkes estimate = -51.16726820 Ry estimated scf accuracy < 0.02450788 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-05, avg # of iterations = 4.8 total cpu time spent up to now is 16.8 secs total energy = -51.16822441 Ry Harris-Foulkes estimate = -51.16903958 Ry estimated scf accuracy < 0.00197863 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 3.7 total cpu time spent up to now is 20.7 secs total energy = -51.16868915 Ry Harris-Foulkes estimate = -51.16871448 Ry estimated scf accuracy < 0.00017902 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.97E-07, avg # of iterations = 3.3 total cpu time spent up to now is 24.4 secs total energy = -51.16872856 Ry Harris-Foulkes estimate = -51.16873943 Ry estimated scf accuracy < 0.00002414 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.71E-08, avg # of iterations = 2.8 total cpu time spent up to now is 27.8 secs total energy = -51.16873301 Ry Harris-Foulkes estimate = -51.16873227 Ry estimated scf accuracy < 0.00000063 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-09, avg # of iterations = 2.7 total cpu time spent up to now is 31.4 secs total energy = -51.16873321 Ry Harris-Foulkes estimate = -51.16873320 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.16E-11, avg # of iterations = 2.4 total cpu time spent up to now is 34.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8045 PWs) bands (ev): -8.1471 -8.1471 -6.9639 -6.9639 -4.7965 -4.7965 -4.6433 -4.6433 -4.0158 -4.0158 -3.4816 -3.4816 -3.1630 -3.1630 -3.1213 -3.1213 -2.5200 -2.5200 -2.4838 -2.4838 -2.1539 -2.1539 -2.1332 -2.1332 -1.1886 -1.1886 -0.7952 -0.7952 -0.7573 -0.7573 -0.7304 -0.7304 -0.4370 -0.4370 0.1199 0.1199 3.9938 3.9938 4.1958 4.1958 4.5916 4.5916 5.4056 5.4056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2438 ( 8122 PWs) bands (ev): -7.9329 -7.9329 -7.3765 -7.3765 -4.7478 -4.7478 -4.2675 -4.2675 -3.9031 -3.9031 -3.4890 -3.4890 -3.2109 -3.2109 -3.0699 -3.0699 -3.0221 -3.0221 -2.6899 -2.6899 -2.0978 -2.0978 -1.5439 -1.5439 -1.2820 -1.2820 -0.7944 -0.7944 -0.7137 -0.7137 -0.7092 -0.7092 -0.3808 -0.3808 -0.2415 -0.2415 3.8231 3.8231 3.9593 3.9593 5.1409 5.1409 5.4770 5.4770 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2329-0.0000 ( 8106 PWs) bands (ev): -7.9219 -7.9219 -6.9046 -6.9046 -5.5031 -5.5031 -4.4507 -4.4507 -4.4480 -4.4480 -3.8765 -3.8765 -3.2556 -3.2556 -2.8646 -2.8646 -2.6271 -2.6271 -2.1328 -2.1328 -1.8048 -1.8048 -1.6143 -1.6143 -1.2191 -1.2191 -1.1933 -1.1933 -0.6335 -0.6335 -0.4254 -0.4254 -0.2657 -0.2657 0.0958 0.0958 4.1637 4.1637 4.5963 4.5963 4.6451 4.6451 4.8248 4.8248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2329 0.2438 ( 8116 PWs) bands (ev): -7.7176 -7.7176 -7.2145 -7.2145 -5.5027 -5.5027 -5.0009 -5.0009 -3.7798 -3.7798 -3.5797 -3.5797 -3.2971 -3.2971 -3.1048 -3.1048 -2.0921 -2.0921 -2.0733 -2.0733 -1.7598 -1.7598 -1.5445 -1.5445 -1.4962 -1.4962 -1.2494 -1.2494 -1.0733 -1.0733 -0.7597 -0.7597 -0.0369 -0.0369 0.0999 0.0999 4.2024 4.2024 4.2536 4.2536 5.1314 5.1314 5.4144 5.4145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4658 0.0000 ( 8140 PWs) bands (ev): -7.3204 -7.3204 -7.3204 -7.3204 -5.4707 -5.4707 -5.4707 -5.4707 -3.9680 -3.9680 -3.9680 -3.9680 -3.0622 -3.0622 -3.0622 -3.0622 -2.7593 -2.7593 -2.7593 -2.7593 -1.4555 -1.4555 -1.4555 -1.4555 -0.5736 -0.5736 -0.5736 -0.5736 -0.4139 -0.4139 -0.4139 -0.4139 -0.2603 -0.2603 -0.2603 -0.2603 4.1511 4.1511 4.1511 4.1511 5.6548 5.6549 5.6549 5.6549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4658 0.2438 ( 8104 PWs) bands (ev): -7.2118 -7.2118 -7.2117 -7.2117 -5.8853 -5.8853 -5.8848 -5.8848 -3.5100 -3.5100 -3.5094 -3.5094 -2.9196 -2.9196 -2.9195 -2.9195 -2.6301 -2.6301 -2.6299 -2.6299 -1.6226 -1.6226 -1.6220 -1.6220 -1.1557 -1.1557 -1.1549 -1.1549 -0.2599 -0.2599 -0.2590 -0.2590 -0.1777 -0.1777 -0.1762 -0.1762 4.4080 4.4080 4.4096 4.4096 5.4173 5.4173 5.4209 5.4209 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000-0.0000 ( 8120 PWs) bands (ev): -7.9010 -7.9010 -6.8778 -6.8778 -5.3862 -5.3862 -4.7309 -4.7309 -3.9821 -3.9821 -3.6929 -3.6929 -3.2421 -3.2421 -2.9866 -2.9866 -2.9273 -2.9273 -2.4381 -2.4381 -1.8350 -1.8350 -1.6358 -1.6358 -1.5746 -1.5746 -1.0083 -1.0083 -0.9205 -0.9205 -0.9173 -0.9173 0.2854 0.2854 0.3066 0.3066 3.7875 3.7875 4.3912 4.3912 5.1430 5.1430 5.4445 5.4445 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0000 0.2438 ( 8143 PWs) bands (ev): -7.7018 -7.7018 -7.2067 -7.2067 -5.2290 -5.2290 -4.8629 -4.8629 -4.0797 -4.0797 -3.8841 -3.8841 -2.9730 -2.9730 -2.8643 -2.8643 -2.5914 -2.5914 -2.2367 -2.2367 -2.1083 -2.1083 -1.8666 -1.8666 -1.0491 -1.0491 -0.9939 -0.9939 -0.9309 -0.9309 -0.8479 -0.8479 -0.2202 -0.2202 -0.0684 -0.0684 4.0687 4.0687 4.4145 4.4145 5.2365 5.2365 5.6385 5.6386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2329-0.0000 ( 8121 PWs) bands (ev): -7.6755 -7.6755 -6.7539 -6.7539 -5.6759 -5.6759 -4.7640 -4.7640 -4.4472 -4.4472 -4.2638 -4.2638 -3.4755 -3.4755 -2.9998 -2.9998 -2.3724 -2.3724 -2.3150 -2.3150 -1.9213 -1.9213 -1.6796 -1.6796 -1.6082 -1.6082 -0.7280 -0.7280 -0.4925 -0.4925 -0.3567 -0.3567 0.2907 0.2907 0.3148 0.3148 4.2408 4.2408 4.6990 4.6990 4.8730 4.8730 5.8471 5.8472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2329 0.2438 ( 8124 PWs) bands (ev): -7.4849 -7.4849 -7.0288 -7.0288 -5.4852 -5.4852 -4.9739 -4.9739 -4.7327 -4.7327 -4.4195 -4.4195 -2.9830 -2.9830 -2.6188 -2.6188 -2.4330 -2.4330 -2.1116 -2.1116 -1.8665 -1.8665 -1.7524 -1.7524 -1.3485 -1.3485 -0.9631 -0.9631 -0.5775 -0.5775 -0.3579 -0.3579 -0.0504 -0.0504 0.1012 0.1012 4.4392 4.4392 4.6229 4.6229 4.9662 4.9662 5.3453 5.3453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4658 0.0000 ( 8118 PWs) bands (ev): -7.0742 -7.0742 -7.0741 -7.0741 -5.5986 -5.5986 -5.5978 -5.5978 -4.2901 -4.2901 -4.2898 -4.2898 -3.3834 -3.3834 -3.3818 -3.3818 -2.6804 -2.6804 -2.6784 -2.6784 -1.8124 -1.8124 -1.8111 -1.8111 -0.3474 -0.3474 -0.3448 -0.3448 -0.1249 -0.1249 -0.1241 -0.1241 0.1631 0.1631 0.1640 0.1640 4.7586 4.7586 4.7610 4.7610 5.6163 5.6163 5.6206 5.6206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.4658 0.2438 ( 8146 PWs) bands (ev): -6.9908 -6.9908 -6.9588 -6.9588 -5.8824 -5.8824 -5.7125 -5.7125 -4.6787 -4.6787 -4.3499 -4.3499 -3.0377 -3.0377 -2.8997 -2.8997 -2.6294 -2.6294 -2.4073 -2.4073 -1.7136 -1.7136 -1.6991 -1.6991 -0.6750 -0.6750 -0.5666 -0.5666 -0.1886 -0.1886 -0.0144 -0.0144 0.0020 0.0020 0.0740 0.0740 4.5481 4.5481 4.5730 4.5730 5.6448 5.6449 5.6942 5.6942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 8146 PWs) bands (ev): -7.2585 -7.2585 -7.2585 -7.2585 -5.4121 -5.4121 -5.4121 -5.4121 -3.6159 -3.6159 -3.6159 -3.6159 -3.4147 -3.4147 -3.4147 -3.4147 -2.5901 -2.5901 -2.5901 -2.5901 -1.8438 -1.8438 -1.8438 -1.8438 -1.1867 -1.1867 -1.1867 -1.1867 -1.1034 -1.1034 -1.1034 -1.1034 0.6464 0.6464 0.6464 0.6464 4.5364 4.5364 4.5364 4.5365 5.8582 5.8583 5.8585 5.8586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.2438 ( 8148 PWs) bands (ev): -7.1852 -7.1852 -7.1852 -7.1852 -5.6452 -5.6452 -5.6452 -5.6452 -3.9365 -3.9365 -3.9365 -3.9365 -2.5657 -2.5657 -2.5657 -2.5657 -2.5170 -2.5170 -2.5170 -2.5170 -2.0418 -2.0418 -2.0418 -2.0418 -1.2394 -1.2394 -1.2394 -1.2394 -1.0230 -1.0230 -1.0230 -1.0230 0.1929 0.1929 0.1929 0.1929 4.9345 4.9345 4.9345 4.9345 5.7033 5.7033 5.7033 5.7033 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2329 0.0000 ( 8114 PWs) bands (ev): -7.0339 -7.0339 -7.0339 -7.0339 -5.5627 -5.5627 -5.5625 -5.5625 -4.3490 -4.3490 -4.3478 -4.3478 -3.2961 -3.2961 -3.2953 -3.2953 -2.4681 -2.4681 -2.4661 -2.4661 -2.0341 -2.0341 -2.0292 -2.0292 -1.2429 -1.2429 -1.2400 -1.2400 -0.0639 -0.0639 -0.0631 -0.0631 0.6580 0.6580 0.6581 0.6581 4.8120 4.8120 4.8127 4.8127 5.9162 5.9162 5.9183 5.9183 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.2329 0.2438 ( 8134 PWs) bands (ev): -6.9663 -6.9663 -6.9663 -6.9663 -5.5830 -5.5830 -5.5829 -5.5829 -4.7914 -4.7914 -4.7911 -4.7911 -2.8393 -2.8393 -2.8390 -2.8390 -2.4454 -2.4454 -2.4449 -2.4449 -1.7830 -1.7830 -1.7797 -1.7797 -1.0416 -1.0416 -1.0388 -1.0388 -0.3635 -0.3635 -0.3634 -0.3634 0.3188 0.3188 0.3189 0.3189 4.7749 4.7749 4.7753 4.7753 5.7601 5.7601 5.7627 5.7627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4658 0.0000 ( 8092 PWs) bands (ev): -6.5601 -6.5601 -6.5596 -6.5596 -6.1345 -6.1345 -6.1342 -6.1342 -4.4631 -4.4631 -4.4622 -4.4622 -3.1895 -3.1895 -3.1865 -3.1865 -2.9512 -2.9512 -2.9477 -2.9477 -2.2771 -2.2771 -2.2747 -2.2747 -0.2282 -0.2282 -0.2253 -0.2253 0.1151 0.1151 0.1160 0.1160 0.7560 0.7560 0.7560 0.7560 5.6029 5.6030 5.6093 5.6093 5.6104 5.6104 5.6178 5.6178 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.4658 0.2438 ( 8136 PWs) bands (ev): -6.5565 -6.5565 -6.5564 -6.5564 -5.8804 -5.8804 -5.8803 -5.8803 -5.1369 -5.1369 -5.1367 -5.1367 -3.3393 -3.3393 -3.3392 -3.3392 -2.2863 -2.2863 -2.2862 -2.2862 -1.7991 -1.7991 -1.7980 -1.7980 -0.4684 -0.4684 -0.4663 -0.4663 -0.1029 -0.1029 -0.1023 -0.1023 0.6382 0.6382 0.6382 0.6382 4.6400 4.6400 4.6401 4.6401 5.6899 5.6899 5.6910 5.6910 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.4156 ev ! total energy = -51.16873322 Ry Harris-Foulkes estimate = -51.16873322 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 6.74517925 Ry hartree contribution = 7.74484489 Ry xc contribution = -28.40882432 Ry ewald contribution = -37.24993304 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AlH3.save init_run : 4.22s CPU 2.24s WALL ( 1 calls) electrons : 57.36s CPU 29.97s WALL ( 1 calls) Called by init_run: wfcinit : 3.32s CPU 1.72s WALL ( 1 calls) potinit : 0.14s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 46.05s CPU 23.89s WALL ( 8 calls) sum_band : 8.38s CPU 4.47s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.08s CPU 0.04s WALL ( 9 calls) newd : 3.02s CPU 1.66s WALL ( 9 calls) mix_rho : 0.07s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.19s WALL ( 306 calls) cegterg : 42.12s CPU 21.87s WALL ( 144 calls) Called by sum_band: sum_band:bec : 3.10s CPU 1.58s WALL ( 144 calls) addusdens : 0.58s CPU 0.39s WALL ( 8 calls) Called by *egterg: h_psi : 27.86s CPU 14.65s WALL ( 595 calls) s_psi : 3.53s CPU 1.78s WALL ( 595 calls) g_psi : 0.06s CPU 0.03s WALL ( 433 calls) cdiaghg : 8.80s CPU 4.49s WALL ( 577 calls) cegterg:over : 1.77s CPU 0.88s WALL ( 433 calls) cegterg:upda : 1.39s CPU 0.71s WALL ( 433 calls) cegterg:last : 0.42s CPU 0.22s WALL ( 144 calls) cdiaghg:chol : 0.44s CPU 0.26s WALL ( 577 calls) cdiaghg:inve : 0.26s CPU 0.12s WALL ( 577 calls) cdiaghg:para : 0.40s CPU 0.24s WALL ( 1154 calls) Called by h_psi: h_psi:vloc : 20.54s CPU 10.92s WALL ( 595 calls) h_psi:vnl : 7.27s CPU 3.67s WALL ( 595 calls) add_vuspsi : 4.15s CPU 2.12s WALL ( 595 calls) General routines calbec : 4.06s CPU 2.05s WALL ( 739 calls) fft : 0.28s CPU 0.14s WALL ( 263 calls) ffts : 0.04s CPU 0.03s WALL ( 68 calls) fftw : 22.30s CPU 11.86s WALL ( 89644 calls) interpolate : 0.10s CPU 0.05s WALL ( 68 calls) Parallel routines fft_scatter : 10.34s CPU 5.33s WALL ( 89975 calls) PWSCF : 1m 3.79s CPU 0m38.41s WALL This run was terminated on: 20:22:15 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=