Program PWSCF v.5.4.0 starts on 3Aug2017 at 20:21:36 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 & 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 214 214 57 10114 10114 1399 Max 216 216 58 10116 10116 1402 Sum 7719 7719 2059 364137 364137 50407 bravais-lattice index = 14 lattice parameter (alat) = 15.3389 a.u. unit-cell volume = 2578.0079 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 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)= 15.338883 celldm(2)= 1.000000 celldm(3)= 0.714662 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.030147 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.030147 0.999545 0.000000 ) a(3) = ( 0.000000 0.000000 0.714662 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.030161 -0.000000 ) b(2) = ( 0.000000 1.000455 -0.000000 ) b(3) = ( 0.000000 0.000000 1.399264 ) PseudoPot. # 1 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. # 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 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 [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 =( 0.4849266 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.4997727 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3573308 ) 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 [0,0,1] 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 =( -0.5150734 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4997727 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3573308 ) 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3498159), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6996318), wk = 0.0277778 k( 4) = ( 0.0000000 0.3334849 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3334849 0.3498159), wk = 0.1111111 k( 6) = ( 0.0000000 0.3334849 -0.6996318), wk = 0.0555556 k( 7) = ( 0.3333333 0.0100535 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 0.0100535 0.3498159), wk = 0.1111111 k( 9) = ( 0.3333333 0.0100535 -0.6996318), wk = 0.0555556 k( 10) = ( 0.3333333 0.3435384 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3435384 0.3498159), wk = 0.1111111 k( 12) = ( 0.3333333 0.3435384 -0.6996318), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3234314 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3234314 0.3498159), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3234314 -0.6996318), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.1111111 k( 9) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 10) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.3333333 0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 13) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 15) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 364137 G-vectors FFT dimensions: ( 100, 100, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.36 Mb ( 2562, 86) NL pseudopotentials 11.26 Mb ( 1281, 576) Each V/rho on FFT grid 0.31 Mb ( 20000) Each G-vector array 0.08 Mb ( 10116) G-vector shells 0.04 Mb ( 5107) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 13.45 Mb ( 2562, 344) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 1.51 Mb ( 576, 2, 86) Arrays for rho mixing 2.44 Mb ( 20000, 8) Initial potential from superposition of free atoms starting charge 71.91753, renormalised to 72.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 17.9 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 = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.67E-04, avg # of iterations = 5.3 total cpu time spent up to now is 65.5 secs total energy = -238.69066162 Ry Harris-Foulkes estimate = -238.75134585 Ry estimated scf accuracy < 0.13858883 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 3.1 total cpu time spent up to now is 87.3 secs total energy = -238.68974810 Ry Harris-Foulkes estimate = -238.75061608 Ry estimated scf accuracy < 0.12205547 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 2.4 total cpu time spent up to now is 107.8 secs total energy = -238.71885185 Ry Harris-Foulkes estimate = -238.72460605 Ry estimated scf accuracy < 0.01486569 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-05, avg # of iterations = 3.0 total cpu time spent up to now is 128.7 secs total energy = -238.72159939 Ry Harris-Foulkes estimate = -238.72222216 Ry estimated scf accuracy < 0.00129650 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-06, avg # of iterations = 3.9 total cpu time spent up to now is 150.6 secs total energy = -238.72190775 Ry Harris-Foulkes estimate = -238.72192668 Ry estimated scf accuracy < 0.00004744 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.59E-08, avg # of iterations = 3.8 total cpu time spent up to now is 174.4 secs total energy = -238.72192317 Ry Harris-Foulkes estimate = -238.72192874 Ry estimated scf accuracy < 0.00001142 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.5 total cpu time spent up to now is 194.9 secs total energy = -238.72192549 Ry Harris-Foulkes estimate = -238.72192749 Ry estimated scf accuracy < 0.00000455 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.32E-09, avg # of iterations = 2.3 total cpu time spent up to now is 215.8 secs total energy = -238.72192647 Ry Harris-Foulkes estimate = -238.72192652 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 3.5 total cpu time spent up to now is 239.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 45575 PWs) bands (ev): -41.4339 -41.4339 -41.4338 -41.4338 -41.4299 -41.4299 -41.4298 -41.4298 -41.2527 -41.2527 -41.2525 -41.2525 -41.2449 -41.2449 -41.2447 -41.2447 -41.0720 -41.0720 -41.0720 -41.0720 -41.0632 -41.0632 -41.0631 -41.0631 -4.3748 -4.3748 -3.9769 -3.9769 -1.3924 -1.3924 -1.2454 -1.2454 -0.6627 -0.6627 -0.6066 -0.6066 -0.0898 -0.0898 -0.0302 -0.0302 0.3129 0.3129 0.5441 0.5441 0.5771 0.5771 1.0202 1.0202 1.9900 1.9900 2.4980 2.4980 2.5022 2.5022 2.7284 2.7284 3.1968 3.1968 3.4242 3.4242 3.7183 3.7183 3.7265 3.7265 3.8921 3.8921 4.0640 4.0640 4.0878 4.0878 4.2408 4.2408 4.7004 4.7004 4.8662 4.8662 4.9056 4.9056 5.4082 5.4082 5.7827 5.7827 5.8627 5.8627 6.1702 6.1702 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5732 0.5732 0.0693 0.0693 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3498 ( 45511 PWs) bands (ev): -41.4333 -41.4333 -41.4332 -41.4332 -41.4305 -41.4305 -41.4304 -41.4304 -41.2515 -41.2515 -41.2514 -41.2514 -41.2460 -41.2460 -41.2459 -41.2459 -41.0707 -41.0707 -41.0707 -41.0707 -41.0645 -41.0645 -41.0644 -41.0644 -4.1841 -4.1841 -3.8367 -3.8367 -1.4882 -1.4882 -1.2464 -1.2464 -1.0848 -1.0848 -1.0288 -1.0288 -0.6863 -0.6863 -0.4639 -0.4639 0.1577 0.1577 0.9799 0.9799 1.6287 1.6287 1.9166 1.9166 1.9233 1.9233 2.1001 2.1001 2.3237 2.3237 2.5969 2.5969 2.6129 2.6129 2.6692 2.6692 3.0551 3.0551 3.1498 3.1498 4.3114 4.3114 4.3216 4.3216 4.8070 4.8070 5.1871 5.1871 5.5711 5.5711 5.7039 5.7039 5.7697 5.7697 6.1639 6.1639 6.3294 6.3294 6.4094 6.4094 6.4861 6.4861 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9905 0.9905 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 0.0000 0.0000 k = 0.0000 0.0000-0.6996 ( 45468 PWs) bands (ev): -41.4319 -41.4319 -41.4319 -41.4319 -41.4318 -41.4318 -41.4318 -41.4318 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -3.7939 -3.7939 -3.7939 -3.7939 -1.9629 -1.9629 -1.9629 -1.9629 -0.9071 -0.9071 -0.9071 -0.9071 -0.6769 -0.6769 -0.6769 -0.6769 0.8623 0.8623 0.8623 0.8623 1.4167 1.4167 1.4167 1.4167 1.8408 1.8408 1.8408 1.8408 1.8581 1.8581 1.8581 1.8581 2.5574 2.5574 2.5574 2.5574 4.6194 4.6194 4.6194 4.6194 4.9936 4.9936 4.9936 4.9936 5.0960 5.0960 5.0960 5.0960 5.7160 5.7161 5.7161 5.7161 5.9115 5.9115 5.9115 5.9115 6.2921 6.2921 6.2921 6.2921 6.8817 6.8817 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 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0001 0.0001 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335-0.0000 ( 45523 PWs) bands (ev): -41.4338 -41.4338 -41.4338 -41.4338 -41.4299 -41.4299 -41.4298 -41.4298 -41.2527 -41.2527 -41.2526 -41.2526 -41.2448 -41.2448 -41.2447 -41.2447 -41.0720 -41.0720 -41.0720 -41.0720 -41.0631 -41.0631 -41.0631 -41.0631 -4.2809 -4.2809 -4.0811 -4.0811 -1.3726 -1.3726 -1.1519 -1.1519 -1.0477 -1.0477 -0.8206 -0.8206 0.0038 0.0038 0.2432 0.2432 0.4381 0.4381 0.6067 0.6067 0.6765 0.6765 1.6507 1.6507 1.9745 1.9745 2.4491 2.4491 2.5861 2.5861 2.7074 2.7074 2.9538 2.9538 3.1190 3.1190 3.1557 3.1557 3.4232 3.4232 3.6233 3.6233 3.9653 3.9653 4.0575 4.0575 4.6302 4.6302 4.6650 4.6650 4.8260 4.8260 4.9647 4.9647 5.3916 5.3916 5.9580 5.9580 6.0817 6.0817 6.4963 6.4964 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9626 0.9626 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3335 0.3498 ( 45513 PWs) bands (ev): -41.4333 -41.4333 -41.4332 -41.4332 -41.4304 -41.4304 -41.4304 -41.4304 -41.2515 -41.2515 -41.2514 -41.2514 -41.2460 -41.2460 -41.2459 -41.2459 -41.0707 -41.0707 -41.0707 -41.0707 -41.0644 -41.0644 -41.0644 -41.0644 -4.0980 -4.0980 -3.9224 -3.9224 -1.4708 -1.4708 -1.2431 -1.2431 -1.1737 -1.1737 -0.9909 -0.9909 -0.8821 -0.8821 -0.6640 -0.6640 0.6746 0.6746 1.1701 1.1701 1.6443 1.6443 1.7814 1.7814 2.0719 2.0719 2.1684 2.1684 2.3888 2.3888 2.5587 2.5587 2.8034 2.8034 2.8655 2.8655 3.0960 3.0960 3.3514 3.3514 3.7454 3.7454 4.1605 4.1605 4.6287 4.6287 4.8633 4.8633 5.0719 5.0719 5.2896 5.2896 5.5433 5.5433 5.9037 5.9037 5.9833 5.9833 6.1926 6.1926 6.4811 6.4811 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6250 0.6250 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 0.3335-0.6996 ( 45488 PWs) bands (ev): -41.4319 -41.4319 -41.4319 -41.4319 -41.4318 -41.4318 -41.4318 -41.4318 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -3.7731 -3.7731 -3.7730 -3.7730 -2.0327 -2.0327 -2.0327 -2.0327 -0.9539 -0.9539 -0.9534 -0.9534 -0.6349 -0.6349 -0.6347 -0.6347 0.6640 0.6640 0.6640 0.6640 1.4219 1.4219 1.4226 1.4226 1.8279 1.8279 1.8285 1.8285 2.7401 2.7401 2.7410 2.7410 3.1399 3.1399 3.1409 3.1409 3.5193 3.5193 3.5207 3.5207 4.4566 4.4566 4.4567 4.4567 5.0669 5.0669 5.0680 5.0680 5.4033 5.4033 5.4060 5.4060 5.7119 5.7119 5.7129 5.7129 6.0185 6.0185 6.0220 6.0220 6.7615 6.7618 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0101-0.0000 ( 45523 PWs) bands (ev): -41.4338 -41.4338 -41.4338 -41.4338 -41.4299 -41.4299 -41.4298 -41.4298 -41.2527 -41.2527 -41.2526 -41.2526 -41.2448 -41.2448 -41.2447 -41.2447 -41.0720 -41.0720 -41.0720 -41.0720 -41.0631 -41.0631 -41.0631 -41.0631 -4.2809 -4.2809 -4.0811 -4.0811 -1.3726 -1.3726 -1.1519 -1.1519 -1.0477 -1.0477 -0.8206 -0.8206 0.0038 0.0038 0.2432 0.2432 0.4381 0.4381 0.6067 0.6067 0.6765 0.6765 1.6507 1.6507 1.9745 1.9745 2.4491 2.4491 2.5861 2.5861 2.7074 2.7074 2.9538 2.9538 3.1190 3.1190 3.1557 3.1557 3.4232 3.4232 3.6233 3.6233 3.9653 3.9653 4.0575 4.0575 4.6302 4.6302 4.6650 4.6650 4.8260 4.8260 4.9647 4.9647 5.3916 5.3916 5.9580 5.9580 6.0817 6.0817 6.4964 6.4964 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9626 0.9626 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0101 0.3498 ( 45513 PWs) bands (ev): -41.4333 -41.4333 -41.4332 -41.4332 -41.4304 -41.4304 -41.4304 -41.4304 -41.2515 -41.2515 -41.2514 -41.2514 -41.2460 -41.2460 -41.2459 -41.2459 -41.0707 -41.0707 -41.0707 -41.0707 -41.0644 -41.0644 -41.0644 -41.0644 -4.0980 -4.0980 -3.9224 -3.9224 -1.4708 -1.4708 -1.2431 -1.2431 -1.1737 -1.1737 -0.9909 -0.9909 -0.8821 -0.8821 -0.6640 -0.6640 0.6746 0.6746 1.1701 1.1701 1.6443 1.6443 1.7814 1.7814 2.0719 2.0719 2.1684 2.1684 2.3888 2.3888 2.5587 2.5587 2.8034 2.8034 2.8655 2.8655 3.0960 3.0960 3.3514 3.3514 3.7454 3.7454 4.1605 4.1605 4.6287 4.6287 4.8633 4.8633 5.0719 5.0719 5.2896 5.2896 5.5433 5.5433 5.9037 5.9037 5.9833 5.9833 6.1926 6.1926 6.4811 6.4811 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6250 0.6250 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 = 0.3333 0.0101-0.6996 ( 45488 PWs) bands (ev): -41.4319 -41.4319 -41.4319 -41.4319 -41.4318 -41.4318 -41.4318 -41.4318 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -3.7731 -3.7731 -3.7730 -3.7730 -2.0327 -2.0327 -2.0327 -2.0327 -0.9539 -0.9539 -0.9534 -0.9534 -0.6349 -0.6349 -0.6347 -0.6347 0.6640 0.6640 0.6640 0.6640 1.4219 1.4219 1.4226 1.4226 1.8279 1.8279 1.8285 1.8285 2.7401 2.7401 2.7410 2.7410 3.1399 3.1399 3.1409 3.1409 3.5193 3.5193 3.5207 3.5207 4.4566 4.4566 4.4567 4.4567 5.0669 5.0669 5.0680 5.0680 5.4033 5.4033 5.4060 5.4060 5.7119 5.7119 5.7129 5.7129 6.0185 6.0185 6.0220 6.0220 6.7615 6.7618 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 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 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3435-0.0000 ( 45542 PWs) bands (ev): -41.4338 -41.4338 -41.4338 -41.4338 -41.4299 -41.4299 -41.4298 -41.4298 -41.2527 -41.2527 -41.2525 -41.2525 -41.2448 -41.2448 -41.2448 -41.2448 -41.0720 -41.0720 -41.0720 -41.0720 -41.0632 -41.0632 -41.0631 -41.0631 -4.2153 -4.2153 -4.1216 -4.1216 -1.7705 -1.7705 -1.4814 -1.4814 -0.5587 -0.5587 -0.4425 -0.4425 0.0563 0.0563 0.2432 0.2432 0.4852 0.4852 0.6192 0.6192 0.9675 0.9675 1.4365 1.4365 1.8637 1.8637 2.3182 2.3182 2.3748 2.3748 2.4818 2.4818 3.0179 3.0179 3.0271 3.0271 3.4460 3.4460 3.6715 3.6715 3.6817 3.6817 3.6897 3.6897 4.0462 4.0462 4.1478 4.1478 4.8742 4.8742 4.9227 4.9227 5.2861 5.2861 5.5879 5.5879 5.7747 5.7747 5.8403 5.8403 6.2474 6.2474 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4272 0.4272 0.0207 0.0207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3435 0.3498 ( 45510 PWs) bands (ev): -41.4332 -41.4332 -41.4332 -41.4332 -41.4305 -41.4305 -41.4304 -41.4304 -41.2515 -41.2515 -41.2514 -41.2514 -41.2459 -41.2459 -41.2459 -41.2459 -41.0707 -41.0707 -41.0707 -41.0707 -41.0645 -41.0645 -41.0644 -41.0644 -4.0378 -4.0378 -3.9559 -3.9559 -1.5911 -1.5911 -1.4188 -1.4188 -1.2955 -1.2955 -1.1289 -1.1289 -0.6014 -0.6014 -0.5032 -0.5032 1.0799 1.0799 1.1832 1.1832 1.6516 1.6516 1.7201 1.7201 2.0986 2.0986 2.3615 2.3615 2.4058 2.4058 2.6632 2.6632 2.9402 2.9402 2.9587 2.9587 3.0250 3.0250 3.4268 3.4268 3.7189 3.7189 3.7391 3.7391 4.0896 4.0896 4.4656 4.4656 4.7471 4.7471 5.3544 5.3544 5.4207 5.4207 5.5785 5.5785 5.9238 5.9238 6.0746 6.0746 6.4884 6.4907 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.3435-0.6996 ( 45542 PWs) bands (ev): -41.4319 -41.4319 -41.4319 -41.4319 -41.4318 -41.4318 -41.4318 -41.4318 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -3.7558 -3.7558 -3.7558 -3.7558 -2.0115 -2.0115 -2.0115 -2.0115 -1.1103 -1.1103 -1.1103 -1.1103 -0.8062 -0.8062 -0.8062 -0.8062 1.2724 1.2724 1.2724 1.2724 1.4385 1.4385 1.4385 1.4385 2.1277 2.1277 2.1277 2.1277 2.4529 2.4529 2.4529 2.4529 3.3074 3.3074 3.3074 3.3074 3.4024 3.4024 3.4024 3.4024 4.1285 4.1285 4.1285 4.1285 4.6853 4.6853 4.6853 4.6853 5.0819 5.0819 5.0819 5.0819 5.4440 5.4440 5.4440 5.4440 6.0296 6.0296 6.0296 6.0296 6.3589 6.3589 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 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 = 0.3333-0.3234 0.0000 ( 45534 PWs) bands (ev): -41.4338 -41.4338 -41.4338 -41.4338 -41.4299 -41.4299 -41.4298 -41.4298 -41.2527 -41.2527 -41.2525 -41.2525 -41.2448 -41.2448 -41.2447 -41.2447 -41.0720 -41.0720 -41.0720 -41.0720 -41.0631 -41.0631 -41.0631 -41.0631 -4.2240 -4.2240 -4.1122 -4.1122 -1.6312 -1.6312 -1.6265 -1.6265 -0.7012 -0.7012 -0.3676 -0.3676 0.1569 0.1569 0.2255 0.2255 0.3955 0.3955 0.6811 0.6811 1.0673 1.0673 1.7088 1.7088 1.7745 1.7745 1.9963 1.9963 2.3721 2.3721 2.6772 2.6772 2.8607 2.8607 2.9943 2.9943 3.3663 3.3663 3.3929 3.3929 3.4688 3.4688 3.9517 3.9517 4.3107 4.3107 4.3605 4.3605 4.7241 4.7241 4.9819 4.9819 5.0508 5.0508 5.3151 5.3151 6.1398 6.1398 6.3694 6.3694 6.5159 6.5159 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3234 0.3498 ( 45496 PWs) bands (ev): -41.4332 -41.4332 -41.4332 -41.4332 -41.4304 -41.4304 -41.4304 -41.4304 -41.2516 -41.2516 -41.2514 -41.2514 -41.2460 -41.2460 -41.2459 -41.2459 -41.0707 -41.0707 -41.0707 -41.0707 -41.0644 -41.0644 -41.0644 -41.0644 -4.0460 -4.0460 -3.9473 -3.9473 -1.5108 -1.5108 -1.4125 -1.4125 -1.3534 -1.3534 -1.1663 -1.1663 -0.7310 -0.7310 -0.3910 -0.3910 1.0945 1.0945 1.1823 1.1823 1.6802 1.6802 1.8994 1.8994 2.1550 2.1550 2.1820 2.1820 2.5720 2.5720 2.6812 2.6812 2.7020 2.7020 2.9721 2.9721 3.1346 3.1346 3.3363 3.3363 3.5204 3.5204 3.6266 3.6266 4.0800 4.0800 4.4133 4.4133 4.9363 4.9363 5.2301 5.2301 5.5595 5.5595 5.7689 5.7689 5.9525 5.9525 6.2485 6.2485 6.3564 6.3564 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0077 0.0077 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 = 0.3333-0.3234-0.6996 ( 45570 PWs) bands (ev): -41.4319 -41.4319 -41.4319 -41.4319 -41.4318 -41.4318 -41.4318 -41.4318 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.2487 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -41.0676 -3.7564 -3.7564 -3.7563 -3.7563 -2.0061 -2.0061 -2.0061 -2.0061 -1.0577 -1.0577 -1.0570 -1.0570 -0.8837 -0.8837 -0.8832 -0.8832 1.0985 1.0985 1.0991 1.0991 1.7411 1.7411 1.7437 1.7437 2.2213 2.2213 2.2238 2.2238 2.4521 2.4521 2.4527 2.4527 2.9746 2.9746 2.9749 2.9749 3.3812 3.3812 3.3855 3.3855 4.3759 4.3759 4.3794 4.3794 4.5772 4.5772 4.5779 4.5779 4.8939 4.8939 4.8940 4.8940 5.5290 5.5290 5.5312 5.5312 5.8302 5.8302 5.8319 5.8319 6.9272 6.9279 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1490 0.1490 0.1486 0.1486 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.8702 ev ! total energy = -238.72192651 Ry Harris-Foulkes estimate = -238.72192651 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.90752644 Ry hartree contribution = 48.40264044 Ry xc contribution = -74.79297287 Ry ewald contribution = -129.42348731 Ry smearing contrib. (-TS) = -0.00058033 Ry convergence has been achieved in 9 iterations Writing output data file LiAl.save init_run : 21.13s CPU 14.96s WALL ( 1 calls) electrons : 322.64s CPU 221.30s WALL ( 1 calls) Called by init_run: wfcinit : 19.08s CPU 13.61s WALL ( 1 calls) potinit : 0.27s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 247.08s CPU 181.17s WALL ( 10 calls) sum_band : 67.37s CPU 35.13s WALL ( 10 calls) v_of_rho : 0.32s CPU 0.16s WALL ( 10 calls) v_h : 0.02s CPU 0.01s WALL ( 10 calls) v_xc : 0.29s CPU 0.15s WALL ( 10 calls) newd : 8.06s CPU 4.88s WALL ( 10 calls) mix_rho : 0.35s CPU 0.20s WALL ( 10 calls) Called by c_bands: init_us_2 : 4.89s CPU 2.59s WALL ( 315 calls) cegterg : 194.00s CPU 153.89s WALL ( 150 calls) Called by sum_band: sum_band:bec : 7.47s CPU 3.75s WALL ( 150 calls) addusdens : 4.35s CPU 2.85s WALL ( 10 calls) Called by *egterg: h_psi : 146.20s CPU 104.81s WALL ( 659 calls) s_psi : 20.41s CPU 20.42s WALL ( 659 calls) g_psi : 0.45s CPU 0.46s WALL ( 494 calls) cdiaghg : 8.64s CPU 8.71s WALL ( 629 calls) cegterg:over : 9.27s CPU 9.32s WALL ( 494 calls) cegterg:upda : 10.08s CPU 10.16s WALL ( 494 calls) cegterg:last : 3.42s CPU 3.40s WALL ( 150 calls) cdiaghg:chol : 0.54s CPU 0.51s WALL ( 629 calls) cdiaghg:inve : 0.35s CPU 0.34s WALL ( 629 calls) cdiaghg:para : 0.65s CPU 0.64s WALL ( 1258 calls) Called by h_psi: h_psi:vloc : 107.08s CPU 66.29s WALL ( 659 calls) h_psi:vnl : 37.87s CPU 37.45s WALL ( 659 calls) add_vuspsi : 18.58s CPU 18.60s WALL ( 659 calls) General routines calbec : 37.92s CPU 28.39s WALL ( 809 calls) fft : 0.93s CPU 0.49s WALL ( 192 calls) fftw : 131.11s CPU 76.90s WALL ( 176900 calls) Parallel routines fft_scatter : 44.14s CPU 31.27s WALL ( 177092 calls) PWSCF : 5m52.74s CPU 4m12.91s WALL This run was terminated on: 20:25:49 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=