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 123 123 33 7338 7338 1030 Max 124 124 34 7342 7342 1034 Sum 4437 4437 1203 264227 264227 37145 bravais-lattice index = 14 lattice parameter (alat) = 14.7890 a.u. unit-cell volume = 1871.5702 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 14.788996 celldm(2)= 0.619090 celldm(3)= 1.011628 celldm(4)= 0.382683 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 0.619090 0.000000 ) a(3) = ( 0.000000 0.387133 0.934622 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.615273 -0.669068 ) b(3) = ( 0.000000 0.000000 1.069951 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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) Li 3.00 6.94100 Li( 1.00) Al 3.00 26.98150 Al( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.1935666 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4673112 ) isym = 3 inversion 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.1935666 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4673112 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3566503), wk = 0.0444444 k( 3) = ( 0.0000000 0.3230547 -0.1338136), wk = 0.0444444 k( 4) = ( 0.0000000 0.3230547 0.2228367), wk = 0.0444444 k( 5) = ( 0.0000000 0.3230547 -0.4904639), wk = 0.0444444 k( 6) = ( 0.0000000 0.6461094 -0.2676273), wk = 0.0444444 k( 7) = ( 0.0000000 0.6461094 0.0890230), wk = 0.0444444 k( 8) = ( 0.0000000 0.6461094 -0.6242776), wk = 0.0444444 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 -0.0000000 0.3566503), wk = 0.0888889 k( 11) = ( 0.3333333 0.3230547 -0.1338136), wk = 0.0888889 k( 12) = ( 0.3333333 0.3230547 0.2228367), wk = 0.0888889 k( 13) = ( 0.3333333 0.3230547 -0.4904639), wk = 0.0888889 k( 14) = ( 0.3333333 0.6461094 -0.2676273), wk = 0.0888889 k( 15) = ( 0.3333333 0.6461094 0.0890230), wk = 0.0888889 k( 16) = ( 0.3333333 0.6461094 -0.6242776), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0444444 k( 5) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0444444 k( 6) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0444444 k( 7) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0444444 k( 8) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0444444 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0444444 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.3333333 0.2000000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.3333333 0.2000000 0.3333333), wk = 0.0888889 k( 13) = ( 0.3333333 0.2000000 -0.3333333), wk = 0.0888889 k( 14) = ( 0.3333333 0.4000000 0.0000000), wk = 0.0888889 k( 15) = ( 0.3333333 0.4000000 0.3333333), wk = 0.0888889 k( 16) = ( 0.3333333 0.4000000 -0.3333333), wk = 0.0888889 Dense grid: 264227 G-vectors FFT dimensions: ( 96, 60, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.36 Mb ( 1860, 48) NL pseudopotentials 3.18 Mb ( 930, 224) Each V/rho on FFT grid 0.26 Mb ( 17280) Each G-vector array 0.06 Mb ( 7341) G-vector shells 0.05 Mb ( 6951) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.45 Mb ( 1860, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.33 Mb ( 224, 2, 48) Arrays for rho mixing 2.11 Mb ( 17280, 8) Initial potential from superposition of free atoms starting charge 39.97236, renormalised to 40.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 9.9 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 19.8 secs total energy = -98.34202988 Ry Harris-Foulkes estimate = -98.86425845 Ry estimated scf accuracy < 1.31685027 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-03, avg # of iterations = 1.9 total cpu time spent up to now is 27.8 secs total energy = -98.43544131 Ry Harris-Foulkes estimate = -98.43390673 Ry estimated scf accuracy < 0.01726920 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-05, avg # of iterations = 8.5 total cpu time spent up to now is 41.0 secs total energy = -98.44393127 Ry Harris-Foulkes estimate = -98.44412059 Ry estimated scf accuracy < 0.00120061 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-06, avg # of iterations = 3.8 total cpu time spent up to now is 50.6 secs total energy = -98.44414648 Ry Harris-Foulkes estimate = -98.44408398 Ry estimated scf accuracy < 0.00007514 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-07, avg # of iterations = 2.1 total cpu time spent up to now is 59.6 secs total energy = -98.44415959 Ry Harris-Foulkes estimate = -98.44416359 Ry estimated scf accuracy < 0.00001231 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-08, avg # of iterations = 2.0 total cpu time spent up to now is 67.8 secs total energy = -98.44416056 Ry Harris-Foulkes estimate = -98.44416058 Ry estimated scf accuracy < 0.00000054 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-09, avg # of iterations = 2.9 total cpu time spent up to now is 77.4 secs total energy = -98.44416071 Ry Harris-Foulkes estimate = -98.44416071 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 2.4 total cpu time spent up to now is 86.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32973 PWs) bands (ev): -45.4928 -45.4928 -45.4926 -45.4926 -45.4907 -45.4907 -45.4906 -45.4906 -7.3210 -7.3210 -6.2565 -6.2565 -6.0904 -6.0904 -5.4201 -5.4201 -4.2148 -4.2148 -3.6441 -3.6441 -3.2114 -3.2114 -3.0848 -3.0848 -2.5214 -2.5214 -2.4188 -2.4188 -2.4091 -2.4091 -2.3652 -2.3652 -2.0142 -2.0142 -1.8903 -1.8903 -1.6993 -1.6993 -1.5951 -1.5951 3.8099 3.8099 4.0712 4.0712 4.2938 4.2938 4.6995 4.6995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3567 ( 33018 PWs) bands (ev): -45.4927 -45.4927 -45.4927 -45.4927 -45.4907 -45.4907 -45.4906 -45.4906 -7.1130 -7.1130 -6.5550 -6.5550 -6.0713 -6.0713 -5.6310 -5.6310 -4.0783 -4.0783 -3.6207 -3.6207 -3.1931 -3.1931 -2.6131 -2.6131 -2.5506 -2.5506 -2.4301 -2.4301 -2.4033 -2.4033 -2.1617 -2.1617 -1.9664 -1.9664 -1.9645 -1.9645 -1.9106 -1.9106 -1.7458 -1.7458 4.0713 4.0713 4.1993 4.1993 4.2751 4.2751 4.3341 4.3342 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3231-0.1338 ( 33025 PWs) bands (ev): -45.4927 -45.4927 -45.4926 -45.4926 -45.4908 -45.4908 -45.4906 -45.4906 -7.1483 -7.1483 -6.1562 -6.1562 -6.0305 -6.0305 -5.4153 -5.4153 -4.0579 -4.0579 -3.6169 -3.6169 -3.2563 -3.2563 -3.1912 -3.1912 -2.8863 -2.8863 -2.5196 -2.5196 -2.4134 -2.4134 -2.2965 -2.2965 -2.2711 -2.2711 -2.2127 -2.2127 -2.0572 -2.0572 -1.4878 -1.4878 4.2158 4.2158 4.2506 4.2506 4.5459 4.5460 4.7897 4.7898 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3231 0.2228 ( 33019 PWs) bands (ev): -45.4927 -45.4927 -45.4926 -45.4926 -45.4907 -45.4907 -45.4906 -45.4906 -7.0615 -7.0615 -6.2445 -6.2445 -6.0454 -6.0454 -5.5615 -5.5615 -4.0626 -4.0626 -3.5200 -3.5200 -3.3269 -3.3269 -2.7047 -2.7047 -2.6883 -2.6883 -2.6455 -2.6455 -2.5913 -2.5913 -2.3299 -2.3299 -2.3106 -2.3106 -2.1902 -2.1902 -1.9893 -1.9893 -1.6709 -1.6709 4.0632 4.0633 4.1768 4.1768 4.2336 4.2336 4.5619 4.5619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3231-0.4905 ( 33052 PWs) bands (ev): -45.4927 -45.4927 -45.4926 -45.4926 -45.4907 -45.4907 -45.4906 -45.4906 -6.8364 -6.8364 -6.6023 -6.6023 -5.9364 -5.9364 -5.6587 -5.6587 -3.8288 -3.8288 -3.7232 -3.7232 -3.1424 -3.1424 -2.9565 -2.9565 -2.8323 -2.8323 -2.5795 -2.5795 -2.4918 -2.4918 -2.2657 -2.2657 -2.2083 -2.2083 -2.0379 -2.0379 -1.9331 -1.9331 -1.7900 -1.7900 4.0396 4.0396 4.2485 4.2485 4.2552 4.2552 4.3345 4.3345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6461-0.2676 ( 33045 PWs) bands (ev): -45.4927 -45.4927 -45.4926 -45.4926 -45.4908 -45.4908 -45.4906 -45.4906 -6.7511 -6.7511 -6.0512 -6.0512 -5.8301 -5.8301 -5.5407 -5.5407 -3.6629 -3.6629 -3.6269 -3.6269 -3.5524 -3.5524 -3.3025 -3.3025 -3.1286 -3.1286 -2.9624 -2.9624 -2.9352 -2.9352 -2.6951 -2.6951 -2.4970 -2.4970 -2.0306 -2.0306 -1.9438 -1.9438 -1.6144 -1.6144 3.7575 3.7575 4.4651 4.4651 4.5177 4.5177 4.5769 4.5769 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6461 0.0890 ( 33036 PWs) bands (ev): -45.4927 -45.4927 -45.4926 -45.4926 -45.4908 -45.4908 -45.4907 -45.4907 -6.7115 -6.7115 -6.0108 -6.0108 -5.9179 -5.9179 -5.6424 -5.6424 -3.7819 -3.7819 -3.5633 -3.5633 -3.3543 -3.3543 -3.1329 -3.1329 -3.0419 -3.0419 -2.9262 -2.9262 -2.6656 -2.6656 -2.5468 -2.5468 -2.4854 -2.4854 -2.3908 -2.3908 -2.3018 -2.3018 -1.7735 -1.7735 3.7505 3.7505 3.8938 3.8938 4.4951 4.4951 4.7116 4.7117 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.6461-0.6243 ( 33068 PWs) bands (ev): -45.4927 -45.4927 -45.4926 -45.4926 -45.4908 -45.4908 -45.4907 -45.4907 -6.4785 -6.4785 -6.3454 -6.3454 -5.9170 -5.9170 -5.6077 -5.6077 -3.6903 -3.6903 -3.5090 -3.5090 -3.3759 -3.3759 -3.2126 -3.2126 -3.0640 -3.0640 -3.0029 -3.0029 -2.8799 -2.8799 -2.5385 -2.5385 -2.4940 -2.4940 -2.1039 -2.1039 -2.0114 -2.0114 -1.8854 -1.8854 3.7004 3.7004 3.8676 3.8676 4.3195 4.3195 4.5698 4.5698 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 33040 PWs) bands (ev): -45.4927 -45.4927 -45.4927 -45.4927 -45.4907 -45.4907 -45.4906 -45.4906 -7.1457 -7.1457 -6.6793 -6.6793 -5.8720 -5.8720 -5.5751 -5.5751 -3.7192 -3.7192 -3.6900 -3.6900 -3.4311 -3.4311 -2.8974 -2.8974 -2.5756 -2.5756 -2.4987 -2.4987 -2.3118 -2.3118 -2.2560 -2.2560 -2.0009 -2.0009 -1.9826 -1.9826 -1.8713 -1.8713 -1.6873 -1.6873 3.7722 3.7722 3.9727 3.9727 4.3203 4.3203 4.5067 4.5067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.3567 ( 33044 PWs) bands (ev): -45.4927 -45.4927 -45.4927 -45.4927 -45.4907 -45.4907 -45.4906 -45.4906 -6.9482 -6.9482 -6.5788 -6.5788 -6.2277 -6.2277 -5.9059 -5.9059 -3.5703 -3.5703 -3.3139 -3.3139 -2.9930 -2.9930 -2.9329 -2.9329 -2.6419 -2.6419 -2.4420 -2.4420 -2.3403 -2.3403 -2.2906 -2.2906 -2.1035 -2.1035 -2.0234 -2.0234 -1.9677 -1.9677 -1.8026 -1.8026 3.9944 3.9944 4.1065 4.1066 4.2083 4.2083 4.3391 4.3391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3231-0.1338 ( 33020 PWs) bands (ev): -45.4927 -45.4927 -45.4926 -45.4926 -45.4907 -45.4907 -45.4906 -45.4906 -6.9812 -6.9812 -6.5435 -6.5435 -5.8282 -5.8282 -5.5490 -5.5490 -3.6981 -3.6981 -3.5718 -3.5718 -3.4356 -3.4356 -3.0072 -3.0072 -2.7944 -2.7944 -2.7793 -2.7793 -2.6839 -2.6839 -2.4542 -2.4542 -2.2168 -2.2168 -1.8743 -1.8743 -1.8165 -1.8165 -1.7310 -1.7310 4.0842 4.0842 4.2702 4.2702 4.5133 4.5133 4.7106 4.7106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3231 0.2228 ( 33028 PWs) bands (ev): -45.4927 -45.4927 -45.4927 -45.4927 -45.4907 -45.4907 -45.4907 -45.4907 -6.8955 -6.8955 -6.4753 -6.4753 -6.0081 -6.0081 -5.7318 -5.7318 -3.6151 -3.6151 -3.4053 -3.4053 -3.1881 -3.1881 -3.1039 -3.1039 -2.9333 -2.9333 -2.7056 -2.7056 -2.5223 -2.5223 -2.2668 -2.2668 -2.2333 -2.2333 -2.1142 -2.1142 -1.9252 -1.9252 -1.7752 -1.7752 4.0606 4.0606 4.1734 4.1734 4.3035 4.3035 4.4199 4.4199 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3231-0.4905 ( 33021 PWs) bands (ev): -45.4927 -45.4927 -45.4927 -45.4927 -45.4907 -45.4907 -45.4907 -45.4907 -6.6960 -6.6960 -6.5088 -6.5088 -6.1446 -6.1446 -5.9330 -5.9330 -3.6157 -3.6157 -3.2103 -3.2103 -3.0896 -3.0896 -3.0190 -3.0190 -2.8376 -2.8376 -2.6777 -2.6777 -2.5590 -2.5590 -2.4175 -2.4175 -2.3087 -2.3087 -2.1066 -2.1066 -1.8920 -1.8920 -1.7987 -1.7987 3.9168 3.9168 4.0981 4.0981 4.2111 4.2111 4.3655 4.3655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6461-0.2676 ( 33057 PWs) bands (ev): -45.4927 -45.4927 -45.4926 -45.4926 -45.4907 -45.4907 -45.4907 -45.4907 -6.6176 -6.6176 -6.2935 -6.2935 -5.6955 -5.6955 -5.5541 -5.5541 -3.9321 -3.9321 -3.6861 -3.6861 -3.6198 -3.6198 -3.4984 -3.4984 -3.0507 -3.0507 -2.8641 -2.8641 -2.6060 -2.6060 -2.5001 -2.5001 -2.3116 -2.3116 -2.0766 -2.0766 -1.9088 -1.9088 -1.7263 -1.7263 3.7122 3.7122 3.8827 3.8827 4.1532 4.1532 4.5081 4.5082 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6461 0.0890 ( 33037 PWs) bands (ev): -45.4926 -45.4926 -45.4926 -45.4926 -45.4907 -45.4907 -45.4907 -45.4907 -6.5711 -6.5711 -6.2337 -6.2337 -5.8320 -5.8320 -5.6958 -5.6958 -3.7427 -3.7427 -3.5288 -3.5288 -3.4704 -3.4704 -3.1989 -3.1989 -3.0744 -3.0744 -2.9956 -2.9956 -2.8776 -2.8776 -2.5680 -2.5680 -2.2256 -2.2256 -2.1494 -2.1494 -2.0609 -2.0609 -1.8278 -1.8278 3.9479 3.9479 4.0471 4.0471 4.0997 4.0997 4.5276 4.5276 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.6461-0.6243 ( 33036 PWs) bands (ev): -45.4926 -45.4926 -45.4926 -45.4926 -45.4907 -45.4907 -45.4907 -45.4907 -6.3834 -6.3834 -6.2721 -6.2721 -5.9806 -5.9806 -5.7846 -5.7846 -3.8839 -3.8839 -3.6221 -3.6221 -3.3652 -3.3652 -3.1471 -3.1471 -2.9795 -2.9795 -2.8859 -2.8859 -2.7392 -2.7392 -2.4342 -2.4342 -2.4041 -2.4041 -2.1842 -2.1842 -2.0311 -2.0311 -1.8517 -1.8517 3.7686 3.7686 3.8521 3.8521 4.0539 4.0539 4.1489 4.1489 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 1.6710 ev ! total energy = -98.44416072 Ry Harris-Foulkes estimate = -98.44416072 Ry estimated scf accuracy < 6.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -41.12202986 Ry hartree contribution = 24.06543815 Ry xc contribution = -36.41386637 Ry ewald contribution = -44.97370264 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiAlH4.save init_run : 12.17s CPU 7.04s WALL ( 1 calls) electrons : 127.05s CPU 76.97s WALL ( 1 calls) Called by init_run: wfcinit : 9.89s CPU 5.53s WALL ( 1 calls) potinit : 0.47s CPU 0.35s WALL ( 1 calls) Called by electrons: c_bands : 99.19s CPU 61.75s WALL ( 8 calls) sum_band : 23.66s CPU 12.66s WALL ( 8 calls) v_of_rho : 0.23s CPU 0.13s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.22s CPU 0.12s WALL ( 9 calls) newd : 3.98s CPU 2.43s WALL ( 9 calls) mix_rho : 0.26s CPU 0.13s WALL ( 8 calls) Called by c_bands: init_us_2 : 1.23s CPU 0.66s WALL ( 272 calls) cegterg : 87.99s CPU 55.99s WALL ( 128 calls) Called by sum_band: sum_band:bec : 2.00s CPU 1.02s WALL ( 128 calls) addusdens : 2.25s CPU 1.47s WALL ( 8 calls) Called by *egterg: h_psi : 74.33s CPU 44.71s WALL ( 572 calls) s_psi : 5.61s CPU 3.55s WALL ( 572 calls) g_psi : 0.22s CPU 0.13s WALL ( 428 calls) cdiaghg : 4.39s CPU 3.73s WALL ( 556 calls) cegterg:over : 2.86s CPU 2.46s WALL ( 428 calls) cegterg:upda : 4.19s CPU 2.95s WALL ( 428 calls) cegterg:last : 0.72s CPU 0.70s WALL ( 128 calls) cdiaghg:chol : 0.28s CPU 0.23s WALL ( 556 calls) cdiaghg:inve : 0.12s CPU 0.13s WALL ( 556 calls) cdiaghg:para : 0.24s CPU 0.21s WALL ( 1112 calls) Called by h_psi: h_psi:vloc : 62.36s CPU 37.22s WALL ( 572 calls) h_psi:vnl : 11.41s CPU 7.18s WALL ( 572 calls) add_vuspsi : 5.72s CPU 3.57s WALL ( 572 calls) General routines calbec : 8.21s CPU 4.90s WALL ( 700 calls) fft : 0.38s CPU 0.20s WALL ( 167 calls) fftw : 73.52s CPU 42.79s WALL ( 86392 calls) Parallel routines fft_scatter : 26.88s CPU 16.30s WALL ( 86559 calls) PWSCF : 2m24.09s CPU 1m38.84s WALL This run was terminated on: 20:23:15 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=