Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:59 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 78 78 21 5020 5020 725 Max 79 79 22 5025 5025 734 Sum 2835 2835 787 180801 180801 26269 bravais-lattice index = 14 lattice parameter (alat) = 7.4416 a.u. unit-cell volume = 1280.1269 (a.u.)^3 number of atoms/cell = 12 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)= 7.441628 celldm(2)= 1.561540 celldm(3)= 1.989281 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 1.561540 0.000000 ) a(3) = ( 0.000000 0.000000 1.989281 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.640394 -0.000000 ) b(3) = ( 0.000000 0.000000 0.502694 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 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. # 3 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) H 1.00 1.00790 H( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops. (no 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 =( 0.0000000 ) ( 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 ) ( 0.9946406 ) isym = 3 inv. 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 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9946406 ) double point group C_2v (mm2) there are 5 classes and 1 irreducible representations the character table: E -E C2 s_v s_v' -C2 -s_v -s_v' G_5 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] s_v -s_v 3 -3 inv. 180 deg rotation - cart. axis [0,1,0] s_v'-s_v' 4 -4 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1675647), wk = 0.0277778 k( 3) = ( 0.0000000 0.1600984 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.1600984 0.1675647), wk = 0.0555556 k( 5) = ( 0.0000000 -0.3201968 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.3201968 0.1675647), wk = 0.0277778 k( 7) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 -0.0000000 0.1675647), wk = 0.0555556 k( 9) = ( 0.1666667 0.1600984 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1600984 0.1675647), wk = 0.1111111 k( 11) = ( 0.1666667 -0.3201968 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.3201968 0.1675647), wk = 0.0555556 k( 13) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 -0.0000000 0.1675647), wk = 0.0555556 k( 15) = ( 0.3333333 0.1600984 -0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.1600984 0.1675647), wk = 0.1111111 k( 17) = ( 0.3333333 -0.3201968 -0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.3201968 0.1675647), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.1675647), wk = 0.0277778 k( 21) = ( -0.5000000 0.1600984 0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.1600984 0.1675647), wk = 0.0555556 k( 23) = ( -0.5000000 -0.3201968 0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.3201968 0.1675647), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0277778 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 7) = ( 0.1666667 0.0000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2500000 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 12) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 13) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0277778 k( 14) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0555556 k( 15) = ( 0.3333333 0.2500000 0.0000000), wk = 0.0555556 k( 16) = ( 0.3333333 0.2500000 0.3333333), wk = 0.1111111 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0138889 k( 20) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0277778 k( 21) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0277778 k( 22) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0555556 k( 23) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 24) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0277778 Dense grid: 180801 G-vectors FFT dimensions: ( 50, 75, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.95 Mb ( 1300, 48) NL pseudopotentials 1.98 Mb ( 650, 200) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.04 Mb ( 5023) G-vector shells 0.02 Mb ( 2512) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.81 Mb ( 1300, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.29 Mb ( 200, 2, 48) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 39.98140, renormalised to 40.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 6.9 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 total cpu time spent up to now is 17.4 secs total energy = -148.41072630 Ry Harris-Foulkes estimate = -148.60937154 Ry estimated scf accuracy < 0.40680905 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-03, avg # of iterations = 2.6 total cpu time spent up to now is 27.4 secs total energy = -148.50203798 Ry Harris-Foulkes estimate = -148.54574388 Ry estimated scf accuracy < 0.08227146 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 4.8 total cpu time spent up to now is 38.4 secs total energy = -148.52083286 Ry Harris-Foulkes estimate = -148.52088755 Ry estimated scf accuracy < 0.00293690 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.34E-06, avg # of iterations = 7.5 total cpu time spent up to now is 50.4 secs total energy = -148.52116195 Ry Harris-Foulkes estimate = -148.52115159 Ry estimated scf accuracy < 0.00008711 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 60.7 secs total energy = -148.52118766 Ry Harris-Foulkes estimate = -148.52118528 Ry estimated scf accuracy < 0.00000346 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 71.2 secs total energy = -148.52118890 Ry Harris-Foulkes estimate = -148.52118896 Ry estimated scf accuracy < 0.00000036 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.10E-10, avg # of iterations = 2.7 total cpu time spent up to now is 81.1 secs total energy = -148.52118900 Ry Harris-Foulkes estimate = -148.52118900 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-11, avg # of iterations = 3.0 total cpu time spent up to now is 92.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22587 PWs) bands (ev): -43.2663 -43.2663 -43.2660 -43.2660 -43.2600 -43.2600 -43.2597 -43.2597 -11.3017 -11.3017 -10.9726 -10.9726 -10.8907 -10.8907 -10.7055 -10.7055 -4.1237 -4.1237 -2.2367 -2.2367 -2.2121 -2.2121 -2.1807 -2.1807 -1.3791 -1.3791 -1.1683 -1.1683 -0.3883 -0.3883 0.0922 0.0922 0.2964 0.2964 0.3124 0.3124 0.5149 0.5149 0.9304 0.9304 4.4475 4.4475 4.7756 4.7756 5.0883 5.0883 6.1018 6.1018 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 0.1676 ( 22582 PWs) bands (ev): -43.2663 -43.2663 -43.2661 -43.2661 -43.2599 -43.2599 -43.2598 -43.2598 -11.2243 -11.2243 -11.0597 -11.0597 -10.8478 -10.8478 -10.7560 -10.7560 -3.7241 -3.7241 -2.8033 -2.8033 -2.2165 -2.2165 -2.1979 -2.1979 -1.0455 -1.0455 -1.0212 -1.0212 -0.7089 -0.7089 -0.2034 -0.2034 0.3548 0.3548 0.4182 0.4182 0.4653 0.4653 0.7965 0.7965 4.7780 4.7780 5.0037 5.0037 5.4475 5.4475 6.3841 6.3841 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 0.1601-0.0000 ( 22526 PWs) bands (ev): -43.2654 -43.2654 -43.2650 -43.2650 -43.2609 -43.2609 -43.2606 -43.2606 -11.2455 -11.2454 -10.9605 -10.9605 -10.9553 -10.9552 -10.7153 -10.7153 -4.1670 -4.1669 -2.2280 -2.2277 -2.2050 -2.2049 -2.1806 -2.1805 -1.5044 -1.5034 -0.9365 -0.9346 -0.2531 -0.2498 0.2528 0.2550 0.2788 0.2908 0.3005 0.3007 0.4948 0.5023 0.5149 0.5158 4.6886 4.6955 4.8913 4.8941 4.9980 4.9981 6.2216 6.2225 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 0.1601 0.1676 ( 22574 PWs) bands (ev): -43.2653 -43.2653 -43.2651 -43.2651 -43.2608 -43.2608 -43.2607 -43.2607 -11.1734 -11.1733 -11.0296 -11.0296 -10.9049 -10.9049 -10.7870 -10.7870 -3.7602 -3.7601 -2.8194 -2.8193 -2.2115 -2.2115 -2.1954 -2.1954 -1.1746 -1.1724 -0.8486 -0.8448 -0.4423 -0.4384 -0.2407 -0.2340 0.3422 0.3423 0.4048 0.4053 0.4586 0.4599 0.5439 0.5464 4.9040 4.9048 4.9694 4.9695 5.6595 5.6627 6.4970 6.5656 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 = 0.0000-0.3202 0.0000 ( 22554 PWs) bands (ev): -43.2632 -43.2632 -43.2631 -43.2631 -43.2628 -43.2628 -43.2628 -43.2628 -11.1065 -11.1065 -11.1024 -11.1024 -10.9473 -10.9473 -10.7261 -10.7261 -4.2085 -4.2085 -2.2184 -2.2184 -2.1977 -2.1977 -2.1809 -2.1809 -1.6074 -1.6074 -0.3144 -0.3144 -0.3051 -0.3051 -0.1159 -0.1159 0.2868 0.2868 0.2919 0.2919 0.3985 0.3985 0.5172 0.5172 4.8455 4.8455 4.9014 4.9014 5.0291 5.0291 6.4912 6.4913 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 = 0.0000-0.3202 0.1676 ( 22550 PWs) bands (ev): -43.2631 -43.2631 -43.2630 -43.2630 -43.2629 -43.2629 -43.2629 -43.2629 -11.0680 -11.0680 -11.0164 -11.0164 -10.9885 -10.9885 -10.8291 -10.8291 -3.7942 -3.7942 -2.8328 -2.8328 -2.2064 -2.2064 -2.1928 -2.1928 -1.2755 -1.2755 -0.5848 -0.5848 -0.2255 -0.2255 -0.1423 -0.1423 0.1816 0.1816 0.3001 0.3001 0.3431 0.3431 0.4560 0.4560 4.9427 4.9427 5.0090 5.0090 5.8299 5.8299 6.7009 6.7009 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 = 0.1667-0.0000-0.0000 ( 22594 PWs) bands (ev): -43.2663 -43.2663 -43.2659 -43.2659 -43.2599 -43.2599 -43.2596 -43.2596 -11.2244 -11.2243 -10.9013 -10.9013 -10.8421 -10.8421 -10.6713 -10.6712 -4.0839 -4.0828 -2.7759 -2.7756 -2.6782 -2.6778 -2.1989 -2.1947 -1.2907 -1.2901 -1.0467 -1.0466 -0.3067 -0.3065 -0.2071 -0.2037 0.0459 0.0488 0.1014 0.1024 0.3587 0.3602 0.7965 0.7967 4.7345 4.7396 5.4955 5.4958 6.0160 6.0165 6.5781 6.5793 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 = 0.1667-0.0000 0.1676 ( 22587 PWs) bands (ev): -43.2662 -43.2662 -43.2660 -43.2660 -43.2598 -43.2598 -43.2597 -43.2597 -11.1466 -11.1465 -10.9825 -10.9824 -10.8069 -10.8068 -10.7203 -10.7202 -3.6879 -3.6867 -2.8341 -2.8335 -2.7167 -2.7158 -2.6766 -2.6737 -0.9440 -0.9435 -0.9291 -0.9290 -0.6108 -0.6107 -0.1851 -0.1804 -0.1099 -0.1018 -0.0018 0.0008 0.3895 0.3897 0.6895 0.6896 5.4849 5.4874 5.8468 5.8507 5.9202 5.9214 6.4693 6.4724 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 = 0.1667 0.1601-0.0000 ( 22595 PWs) bands (ev): -43.2653 -43.2653 -43.2650 -43.2650 -43.2608 -43.2608 -43.2605 -43.2605 -11.1732 -11.1730 -10.9137 -10.9136 -10.8755 -10.8755 -10.6808 -10.6807 -4.1117 -4.1106 -2.7919 -2.7917 -2.6877 -2.6873 -2.1938 -2.1896 -1.4000 -1.3989 -0.8472 -0.8468 -0.2713 -0.2694 -0.1894 -0.1871 0.0731 0.0780 0.2016 0.2048 0.3577 0.3636 0.5365 0.5404 4.8404 4.8450 5.7443 5.7458 5.9726 5.9726 6.6540 6.6542 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 = 0.1667 0.1601 0.1676 ( 22582 PWs) bands (ev): -43.2652 -43.2652 -43.2651 -43.2651 -43.2608 -43.2608 -43.2606 -43.2606 -11.0992 -11.0991 -10.9534 -10.9533 -10.8586 -10.8585 -10.7500 -10.7499 -3.7090 -3.7077 -2.8212 -2.8201 -2.7391 -2.7375 -2.7085 -2.7067 -1.0762 -1.0742 -0.7630 -0.7602 -0.4210 -0.4178 -0.2620 -0.2589 -0.0661 -0.0632 0.0180 0.0231 0.3736 0.3775 0.5353 0.5378 5.7196 5.7256 5.8983 5.9015 5.9304 5.9328 6.7656 6.7689 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 = 0.1667-0.3202 0.0000 ( 22580 PWs) bands (ev): -43.2631 -43.2631 -43.2630 -43.2630 -43.2628 -43.2628 -43.2627 -43.2627 -11.0637 -11.0635 -11.0224 -11.0224 -10.8695 -10.8695 -10.6915 -10.6914 -4.1392 -4.1381 -2.8052 -2.8051 -2.6959 -2.6955 -2.1885 -2.1843 -1.4926 -1.4918 -0.5872 -0.5853 -0.2174 -0.2164 -0.1538 -0.1482 0.0994 0.1057 0.1732 0.1774 0.2584 0.2600 0.4032 0.4044 4.9265 4.9273 5.8667 5.8668 6.0034 6.0036 6.8099 6.8099 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 = 0.1667-0.3202 0.1676 ( 22616 PWs) bands (ev): -43.2630 -43.2630 -43.2630 -43.2630 -43.2629 -43.2629 -43.2628 -43.2628 -10.9854 -10.9854 -10.9785 -10.9784 -10.9090 -10.9090 -10.7932 -10.7931 -3.7298 -3.7284 -2.7887 -2.7884 -2.7830 -2.7810 -2.7309 -2.7306 -1.1658 -1.1650 -0.5011 -0.4967 -0.4656 -0.4622 -0.2851 -0.2828 0.1566 0.1580 0.1738 0.1771 0.2004 0.2047 0.2691 0.2707 5.9144 5.9157 5.9231 5.9235 5.9877 5.9879 7.3270 7.3274 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 ( 22608 PWs) bands (ev): -43.2661 -43.2661 -43.2657 -43.2657 -43.2598 -43.2598 -43.2595 -43.2595 -11.0569 -11.0568 -10.7890 -10.7890 -10.6974 -10.6974 -10.6029 -10.6028 -4.0728 -4.0721 -3.6693 -3.6692 -3.4352 -3.4343 -2.1226 -2.1162 -1.1277 -1.1267 -1.0190 -1.0121 -0.7144 -0.7141 -0.6042 -0.6030 -0.1247 -0.1245 0.0789 0.0791 0.4098 0.4109 0.4513 0.4521 5.0548 5.0588 5.6726 5.6728 5.9535 5.9541 6.5308 6.5311 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 0.1676 ( 22610 PWs) bands (ev): -43.2660 -43.2660 -43.2658 -43.2658 -43.2597 -43.2597 -43.2595 -43.2595 -10.9782 -10.9780 -10.8216 -10.8215 -10.7143 -10.7143 -10.6492 -10.6492 -3.7919 -3.7917 -3.6614 -3.6612 -3.3594 -3.3576 -2.6485 -2.6446 -0.9386 -0.9345 -0.8707 -0.8687 -0.6401 -0.6394 -0.6144 -0.6140 -0.3577 -0.3574 -0.0151 -0.0144 0.2512 0.2512 0.3903 0.3904 5.8663 5.8683 6.0493 6.0531 6.2507 6.2525 6.5916 6.5928 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 0.1601-0.0000 ( 22589 PWs) bands (ev): -43.2652 -43.2652 -43.2648 -43.2648 -43.2607 -43.2607 -43.2604 -43.2604 -11.0261 -11.0259 -10.8053 -10.8053 -10.7033 -10.7032 -10.6108 -10.6107 -4.0356 -4.0346 -3.7061 -3.7059 -3.4965 -3.4959 -2.1212 -2.1143 -1.1728 -1.1661 -1.1615 -1.1606 -0.6477 -0.6452 -0.4502 -0.4476 -0.0864 -0.0813 0.0547 0.0586 0.3891 0.3939 0.4660 0.4686 5.0727 5.0751 6.1078 6.1083 6.2808 6.2830 6.6695 6.6705 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 0.1601 0.1676 ( 22606 PWs) bands (ev): -43.2651 -43.2651 -43.2649 -43.2649 -43.2606 -43.2606 -43.2605 -43.2605 -10.9473 -10.9471 -10.8015 -10.8015 -10.7414 -10.7414 -10.6724 -10.6723 -3.7431 -3.7428 -3.6805 -3.6803 -3.4397 -3.4382 -2.6643 -2.6605 -1.0728 -1.0693 -0.8939 -0.8869 -0.7811 -0.7718 -0.4136 -0.4086 -0.1573 -0.1546 -0.0099 -0.0046 0.2283 0.2296 0.3622 0.3637 6.0274 6.0315 6.3877 6.3901 6.5104 6.5122 6.8031 6.8050 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 = 0.3333-0.3202-0.0000 ( 22616 PWs) bands (ev): -43.2630 -43.2630 -43.2629 -43.2629 -43.2626 -43.2626 -43.2626 -43.2626 -10.9833 -10.9832 -10.8388 -10.8388 -10.7024 -10.7024 -10.6199 -10.6198 -3.9887 -3.9873 -3.7422 -3.7421 -3.5651 -3.5650 -2.1197 -2.1124 -1.2757 -1.2687 -1.1988 -1.1981 -0.6741 -0.6739 -0.1275 -0.1261 -0.0965 -0.0948 0.0346 0.0363 0.2887 0.2900 0.4922 0.4933 5.0849 5.0853 6.7780 6.7783 6.8833 6.8833 7.1601 7.1604 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 = 0.3333-0.3202 0.1676 ( 22610 PWs) bands (ev): -43.2629 -43.2629 -43.2628 -43.2628 -43.2627 -43.2627 -43.2626 -43.2626 -10.8999 -10.8998 -10.8056 -10.8056 -10.7375 -10.7375 -10.7190 -10.7188 -3.7057 -3.7057 -3.6171 -3.6170 -3.5894 -3.5877 -2.6777 -2.6741 -1.1640 -1.1609 -0.8979 -0.8947 -0.8772 -0.8738 -0.2769 -0.2755 0.0466 0.0475 0.0710 0.0746 0.1902 0.1905 0.2472 0.2496 6.0791 6.0803 7.0264 7.0265 7.0396 7.0410 7.4966 7.4969 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 =-0.5000 0.0000 0.0000 ( 22648 PWs) bands (ev): -43.2660 -43.2660 -43.2656 -43.2656 -43.2597 -43.2597 -43.2594 -43.2594 -10.9653 -10.9653 -10.7436 -10.7436 -10.5927 -10.5927 -10.5807 -10.5807 -4.2016 -4.2016 -4.0607 -4.0607 -3.6189 -3.6189 -2.0718 -2.0718 -1.3636 -1.3636 -1.1451 -1.1451 -0.7725 -0.7725 -0.4025 -0.4025 -0.0056 -0.0056 0.0590 0.0590 0.0936 0.0936 0.4661 0.4661 5.1337 5.1337 5.3876 5.3876 5.4474 5.4474 7.1279 7.1279 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 =-0.5000 0.0000 0.1676 ( 22622 PWs) bands (ev): -43.2659 -43.2659 -43.2657 -43.2657 -43.2596 -43.2596 -43.2595 -43.2595 -10.8856 -10.8856 -10.7462 -10.7462 -10.6454 -10.6454 -10.6221 -10.6221 -4.0780 -4.0780 -4.0492 -4.0492 -3.3891 -3.3891 -2.5937 -2.5937 -1.2741 -1.2741 -1.1118 -1.1118 -0.6128 -0.6128 -0.3177 -0.3177 -0.1299 -0.1299 0.0413 0.0413 0.0932 0.0932 0.0946 0.0946 5.6856 5.6856 5.8011 5.8011 6.2671 6.2671 6.6838 6.6838 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 =-0.5000 0.1601 0.0000 ( 22580 PWs) bands (ev): -43.2651 -43.2651 -43.2647 -43.2647 -43.2606 -43.2606 -43.2603 -43.2603 -10.9538 -10.9538 -10.7405 -10.7405 -10.6023 -10.6023 -10.5818 -10.5818 -4.1248 -4.1246 -4.1035 -4.1033 -3.7135 -3.7131 -2.0712 -2.0708 -1.4909 -1.4906 -1.0996 -1.0966 -0.8394 -0.8347 -0.2790 -0.2785 -0.0728 -0.0702 0.0146 0.0158 0.2134 0.2134 0.5122 0.5140 5.1956 5.1974 5.8393 5.8398 5.8663 5.8683 6.9480 6.9493 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 =-0.5000 0.1601 0.1676 ( 22642 PWs) bands (ev): -43.2650 -43.2650 -43.2648 -43.2648 -43.2606 -43.2606 -43.2604 -43.2604 -10.8731 -10.8731 -10.7316 -10.7316 -10.6579 -10.6579 -10.6326 -10.6326 -4.0765 -4.0763 -4.0450 -4.0450 -3.4478 -3.4476 -2.6049 -2.6047 -1.3861 -1.3856 -1.1488 -1.1473 -0.6475 -0.6439 -0.2128 -0.2121 -0.1356 -0.1313 0.0671 0.0677 0.0964 0.0976 0.2100 0.2129 6.0776 6.0792 6.1166 6.1173 6.3389 6.3413 6.6921 6.6929 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 =-0.5000-0.3202 0.0000 ( 22628 PWs) bands (ev): -43.2629 -43.2629 -43.2628 -43.2628 -43.2625 -43.2625 -43.2625 -43.2625 -10.9417 -10.9417 -10.7372 -10.7372 -10.6125 -10.6125 -10.5830 -10.5830 -4.1444 -4.1444 -3.9489 -3.9489 -3.9061 -3.9061 -2.0702 -2.0702 -1.5959 -1.5959 -0.9801 -0.9801 -0.9722 -0.9722 -0.1590 -0.1590 -0.1165 -0.1165 -0.0950 -0.0950 0.3865 0.3865 0.5470 0.5470 5.1495 5.1495 6.3973 6.3973 6.6182 6.6182 7.0753 7.0753 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 =-0.5000-0.3202 0.1676 ( 22600 PWs) bands (ev): -43.2628 -43.2628 -43.2627 -43.2627 -43.2626 -43.2626 -43.2625 -43.2625 -10.8592 -10.8592 -10.7068 -10.7068 -10.6806 -10.6806 -10.6445 -10.6445 -4.1032 -4.1032 -4.0055 -4.0055 -3.5119 -3.5119 -2.6145 -2.6145 -1.4803 -1.4803 -1.1873 -1.1873 -0.6660 -0.6660 -0.1672 -0.1672 -0.0892 -0.0892 0.0712 0.0712 0.1259 0.1259 0.3078 0.3078 6.1149 6.1149 6.7662 6.7662 6.8702 6.8702 7.3153 7.3154 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 2.7599 ev ! total energy = -148.52118901 Ry Harris-Foulkes estimate = -148.52118901 Ry estimated scf accuracy < 1.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -53.87931846 Ry hartree contribution = 33.12393251 Ry xc contribution = -37.89464026 Ry ewald contribution = -89.87116280 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiHS.save init_run : 10.49s CPU 5.49s WALL ( 1 calls) electrons : 149.85s CPU 85.34s WALL ( 1 calls) Called by init_run: wfcinit : 9.17s CPU 4.70s WALL ( 1 calls) potinit : 0.35s CPU 0.18s WALL ( 1 calls) Called by electrons: c_bands : 124.38s CPU 71.49s WALL ( 8 calls) sum_band : 22.06s CPU 11.85s WALL ( 8 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 9 calls) v_h : 0.02s CPU 0.01s WALL ( 9 calls) v_xc : 0.14s CPU 0.07s WALL ( 9 calls) newd : 3.13s CPU 1.86s WALL ( 9 calls) mix_rho : 0.18s CPU 0.10s WALL ( 8 calls) Called by c_bands: init_us_2 : 1.14s CPU 0.59s WALL ( 408 calls) cegterg : 113.12s CPU 65.68s WALL ( 192 calls) Called by sum_band: sum_band:bec : 2.97s CPU 1.49s WALL ( 192 calls) addusdens : 1.53s CPU 1.01s WALL ( 8 calls) Called by *egterg: h_psi : 87.40s CPU 49.18s WALL ( 946 calls) s_psi : 6.82s CPU 3.77s WALL ( 946 calls) g_psi : 0.26s CPU 0.14s WALL ( 730 calls) cdiaghg : 9.70s CPU 6.57s WALL ( 922 calls) cegterg:over : 4.97s CPU 3.12s WALL ( 730 calls) cegterg:upda : 5.60s CPU 3.30s WALL ( 730 calls) cegterg:last : 0.94s CPU 0.79s WALL ( 192 calls) cdiaghg:chol : 0.59s CPU 0.40s WALL ( 922 calls) cdiaghg:inve : 0.30s CPU 0.22s WALL ( 922 calls) cdiaghg:para : 0.54s CPU 0.35s WALL ( 1844 calls) Called by h_psi: h_psi:vloc : 72.52s CPU 40.88s WALL ( 946 calls) h_psi:vnl : 14.52s CPU 8.06s WALL ( 946 calls) add_vuspsi : 7.54s CPU 4.15s WALL ( 946 calls) General routines calbec : 9.35s CPU 5.16s WALL ( 1138 calls) fft : 0.36s CPU 0.19s WALL ( 167 calls) fftw : 81.57s CPU 45.58s WALL ( 128440 calls) Parallel routines fft_scatter : 32.88s CPU 18.52s WALL ( 128607 calls) PWSCF : 2m45.55s CPU 1m37.13s WALL This run was terminated on: 4: 1:36 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=