Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:36: 7 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 198 198 52 9966 9966 1370 Max 199 199 53 9971 9971 1375 Sum 7161 7161 1901 358883 358883 49419 bravais-lattice index = 14 lattice parameter (alat) = 14.7947 a.u. unit-cell volume = 2540.9119 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 14.794665 celldm(2)= 1.000000 celldm(3)= 0.784647 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.784647 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.274459 ) 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) 8 Sym. Ops., with inversion, found ( 4 have fractional translation) (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 12 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 0.3186147), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6372294), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.3186147), wk = 0.1111111 k( 6) = ( 0.0000000 0.3333333 -0.6372294), wk = 0.0555556 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3186147), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6372294), wk = 0.1111111 k( 10) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.3186147), wk = 0.1111111 k( 12) = ( 0.3333333 -0.0000000 0.6372294), 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 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 k( 10) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0555556 k( 11) = ( 0.3333333 0.0000000 -0.2500000), wk = 0.1111111 k( 12) = ( 0.3333333 0.0000000 0.5000000), wk = 0.0555556 Dense grid: 358883 G-vectors FFT dimensions: ( 96, 96, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.70 Mb ( 2526, 96) NL pseudopotentials 7.71 Mb ( 1263, 400) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.08 Mb ( 9969) G-vector shells 0.03 Mb ( 4360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 14.80 Mb ( 2526, 384) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.17 Mb ( 400, 2, 96) Arrays for rho mixing 3.38 Mb ( 27648, 8) Initial potential from superposition of free atoms starting charge 79.96280, renormalised to 80.00000 Starting wfc are 160 randomized atomic wfcs total cpu time spent up to now is 11.3 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 31.7 secs total energy = -296.81835989 Ry Harris-Foulkes estimate = -297.21958516 Ry estimated scf accuracy < 0.82184183 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-03, avg # of iterations = 2.8 total cpu time spent up to now is 50.9 secs total energy = -297.00295664 Ry Harris-Foulkes estimate = -297.08958957 Ry estimated scf accuracy < 0.16298913 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-04, avg # of iterations = 6.7 total cpu time spent up to now is 72.9 secs total energy = -297.04020530 Ry Harris-Foulkes estimate = -297.04032585 Ry estimated scf accuracy < 0.00584237 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.30E-06, avg # of iterations = 9.7 total cpu time spent up to now is 98.1 secs total energy = -297.04086279 Ry Harris-Foulkes estimate = -297.04084039 Ry estimated scf accuracy < 0.00017186 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.3 total cpu time spent up to now is 118.1 secs total energy = -297.04091418 Ry Harris-Foulkes estimate = -297.04091023 Ry estimated scf accuracy < 0.00000753 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-09, avg # of iterations = 3.8 total cpu time spent up to now is 138.5 secs total energy = -297.04091680 Ry Harris-Foulkes estimate = -297.04091717 Ry estimated scf accuracy < 0.00000134 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-09, avg # of iterations = 2.2 total cpu time spent up to now is 156.8 secs total energy = -297.04091711 Ry Harris-Foulkes estimate = -297.04091713 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 3.0 total cpu time spent up to now is 176.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 44913 PWs) bands (ev): -43.2143 -43.2143 -43.2143 -43.2143 -43.2080 -43.2080 -43.2080 -43.2080 -43.1904 -43.1904 -43.1904 -43.1904 -43.1840 -43.1840 -43.1840 -43.1840 -11.2933 -11.2933 -10.9564 -10.9564 -10.9563 -10.9563 -10.8785 -10.8785 -10.7371 -10.7371 -10.6897 -10.6897 -10.5692 -10.5692 -10.5691 -10.5691 -4.2125 -4.2125 -4.0494 -4.0494 -4.0490 -4.0490 -3.6306 -3.6306 -2.1620 -2.1620 -2.1549 -2.1549 -2.1372 -2.1372 -2.1207 -2.1207 -1.3487 -1.3487 -1.3363 -1.3363 -1.1439 -1.1439 -1.1059 -1.1059 -0.7355 -0.7355 -0.3683 -0.3683 -0.3682 -0.3682 0.0461 0.0461 0.0883 0.0883 0.1294 0.1294 0.1296 0.1296 0.3314 0.3314 0.3417 0.3417 0.5356 0.5356 0.5373 0.5373 0.9769 0.9769 4.5766 4.5766 4.8961 4.8961 5.1729 5.1729 5.1787 5.1787 5.4203 5.4203 5.4207 5.4207 6.2632 6.2632 6.2866 6.2866 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 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 k = 0.0000 0.0000 0.3186 ( 44810 PWs) bands (ev): -43.2134 -43.2134 -43.2134 -43.2134 -43.2089 -43.2089 -43.2089 -43.2089 -43.1895 -43.1895 -43.1895 -43.1895 -43.1850 -43.1850 -43.1849 -43.1849 -11.2365 -11.2365 -10.9459 -10.9459 -10.9459 -10.9459 -10.9437 -10.9437 -10.7292 -10.7292 -10.6956 -10.6956 -10.5775 -10.5775 -10.5775 -10.5775 -4.1349 -4.1349 -4.0929 -4.0929 -4.0927 -4.0927 -3.7250 -3.7250 -2.1540 -2.1540 -2.1490 -2.1490 -2.1334 -2.1334 -2.1217 -2.1217 -1.4734 -1.4734 -1.4653 -1.4653 -1.0564 -1.0564 -0.9078 -0.9078 -0.7948 -0.7948 -0.2509 -0.2509 -0.2500 -0.2500 0.0138 0.0138 0.0149 0.0149 0.2469 0.2469 0.2769 0.2769 0.3317 0.3317 0.3424 0.3424 0.5377 0.5377 0.5685 0.5685 0.5693 0.5693 4.8621 4.8621 5.0276 5.0276 5.1002 5.1002 5.1040 5.1040 5.9087 5.9087 5.9094 5.9094 6.3442 6.3442 6.5205 6.5205 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 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 k = 0.0000 0.0000-0.6372 ( 44838 PWs) bands (ev): -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -11.0943 -11.0943 -11.0943 -11.0943 -10.9349 -10.9349 -10.9349 -10.9349 -10.7114 -10.7114 -10.7114 -10.7114 -10.5864 -10.5864 -10.5864 -10.5864 -4.1346 -4.1346 -4.1346 -4.1346 -3.9381 -3.9381 -3.9380 -3.9380 -2.1443 -2.1443 -2.1443 -2.1443 -2.1261 -2.1261 -2.1261 -2.1261 -1.5744 -1.5744 -1.5744 -1.5744 -0.9307 -0.9307 -0.9307 -0.9307 -0.2719 -0.2719 -0.2719 -0.2719 -0.1329 -0.1329 -0.1329 -0.1329 -0.0788 -0.0788 -0.0788 -0.0788 0.3354 0.3354 0.3354 0.3354 0.4366 0.4366 0.4366 0.4366 0.5919 0.5919 0.5919 0.5919 5.0062 5.0062 5.0062 5.0062 5.1244 5.1244 5.1244 5.1244 6.5036 6.5036 6.5036 6.5036 6.6396 6.6396 6.6396 6.6396 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 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 k = 0.0000 0.3333-0.0000 ( 44834 PWs) bands (ev): -43.2143 -43.2143 -43.2143 -43.2143 -43.2080 -43.2080 -43.2079 -43.2079 -43.1904 -43.1904 -43.1904 -43.1904 -43.1840 -43.1840 -43.1840 -43.1840 -11.2148 -11.2148 -11.0465 -11.0465 -10.8841 -10.8841 -10.8289 -10.8289 -10.7727 -10.7727 -10.7031 -10.7031 -10.6338 -10.6338 -10.5995 -10.5995 -4.0760 -4.0760 -4.0382 -4.0382 -3.6475 -3.6475 -3.4196 -3.4196 -2.7330 -2.7330 -2.6372 -2.6372 -2.1627 -2.1627 -2.1437 -2.1437 -1.2513 -1.2513 -1.0817 -1.0817 -1.0208 -1.0208 -0.9829 -0.9829 -0.6843 -0.6843 -0.5697 -0.5697 -0.2829 -0.2829 -0.1630 -0.1630 -0.0921 -0.0921 0.0802 0.0802 0.1290 0.1290 0.1307 0.1307 0.4031 0.4031 0.4561 0.4561 0.4980 0.4980 0.8416 0.8416 4.8753 4.8753 5.0972 5.0972 5.5876 5.5876 5.7079 5.7079 5.9102 5.9102 6.1285 6.1286 6.5831 6.5831 6.6696 6.7088 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 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 k = 0.0000 0.3333 0.3186 ( 44834 PWs) bands (ev): -43.2134 -43.2134 -43.2134 -43.2134 -43.2089 -43.2089 -43.2089 -43.2089 -43.1895 -43.1895 -43.1895 -43.1895 -43.1849 -43.1849 -43.1849 -43.1849 -11.1633 -11.1633 -11.0165 -11.0165 -10.8993 -10.8993 -10.8604 -10.8604 -10.7857 -10.7857 -10.7046 -10.7046 -10.6483 -10.6483 -10.6085 -10.6085 -4.0658 -4.0658 -4.0397 -4.0397 -3.6855 -3.6855 -3.4792 -3.4792 -2.7504 -2.7504 -2.6469 -2.6469 -2.1581 -2.1581 -2.1412 -2.1412 -1.3627 -1.3627 -1.1373 -1.1373 -1.1178 -1.1178 -0.8171 -0.8171 -0.5991 -0.5991 -0.4205 -0.4205 -0.2402 -0.2402 -0.1393 -0.1393 -0.0815 -0.0815 0.1021 0.1021 0.1122 0.1122 0.2488 0.2488 0.3933 0.3933 0.4443 0.4443 0.5082 0.5082 0.5868 0.5868 5.0017 5.0017 5.0707 5.0707 5.8440 5.8440 6.0889 6.0889 6.1218 6.1218 6.3174 6.3174 6.7027 6.7027 6.7204 6.7204 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 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 k = 0.0000 0.3333-0.6372 ( 44854 PWs) bands (ev): -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -11.0558 -11.0558 -11.0073 -11.0073 -10.9761 -10.9761 -10.8541 -10.8541 -10.8169 -10.8169 -10.6809 -10.6809 -10.6803 -10.6803 -10.6185 -10.6185 -4.0930 -4.0930 -3.9948 -3.9948 -3.7230 -3.7230 -3.5450 -3.5450 -2.7648 -2.7648 -2.6551 -2.6551 -2.1534 -2.1534 -2.1387 -2.1387 -1.4572 -1.4572 -1.2404 -1.2404 -1.1571 -1.1571 -0.6171 -0.6171 -0.5477 -0.5477 -0.1850 -0.1850 -0.1353 -0.1353 -0.1040 -0.1040 -0.0735 -0.0735 0.0681 0.0681 0.1624 0.1624 0.2220 0.2220 0.3023 0.3023 0.3378 0.3378 0.4399 0.4399 0.5345 0.5345 5.0463 5.0463 5.1069 5.1069 5.9780 5.9780 6.1087 6.1087 6.8178 6.8178 6.8428 6.8428 6.8594 6.8594 7.1915 7.1916 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 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 k = 0.3333 0.3333-0.0000 ( 44864 PWs) bands (ev): -43.2143 -43.2143 -43.2143 -43.2143 -43.2080 -43.2080 -43.2080 -43.2080 -43.1904 -43.1904 -43.1904 -43.1904 -43.1840 -43.1840 -43.1840 -43.1840 -11.1361 -11.1361 -10.9698 -10.9698 -10.9673 -10.9673 -10.8142 -10.8142 -10.7928 -10.7928 -10.7076 -10.7076 -10.6921 -10.6921 -10.6372 -10.6372 -3.7886 -3.7886 -3.6406 -3.6406 -3.6401 -3.6401 -3.3557 -3.3557 -2.7886 -2.7886 -2.6765 -2.6765 -2.6760 -2.6760 -2.6267 -2.6267 -0.9107 -0.9107 -0.9026 -0.9026 -0.8956 -0.8956 -0.8234 -0.8234 -0.6080 -0.6080 -0.5863 -0.5863 -0.5816 -0.5816 -0.3259 -0.3259 -0.1230 -0.1230 -0.0910 -0.0910 0.0316 0.0316 0.0446 0.0446 0.2897 0.2897 0.4272 0.4272 0.4343 0.4343 0.7335 0.7335 5.5963 5.5963 5.9263 5.9263 5.9641 5.9641 6.0415 6.0415 6.0511 6.0511 6.2096 6.2096 6.5390 6.5390 6.6766 6.6766 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 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 k = 0.3333 0.3333 0.3186 ( 44853 PWs) bands (ev): -43.2134 -43.2134 -43.2134 -43.2134 -43.2089 -43.2089 -43.2089 -43.2089 -43.1895 -43.1895 -43.1895 -43.1895 -43.1850 -43.1850 -43.1850 -43.1850 -11.0883 -11.0883 -10.9401 -10.9401 -10.9376 -10.9376 -10.8448 -10.8448 -10.7937 -10.7937 -10.7372 -10.7372 -10.7188 -10.7188 -10.6612 -10.6612 -3.7402 -3.7402 -3.6622 -3.6622 -3.6584 -3.6584 -3.4359 -3.4359 -2.7769 -2.7769 -2.7029 -2.7029 -2.6880 -2.6880 -2.6577 -2.6577 -1.0416 -1.0416 -1.0339 -1.0339 -0.8448 -0.8448 -0.7420 -0.7420 -0.7303 -0.7303 -0.3870 -0.3870 -0.3829 -0.3829 -0.2035 -0.2035 -0.1214 -0.1214 -0.0366 -0.0366 0.0034 0.0034 0.0738 0.0738 0.2806 0.2806 0.4075 0.4075 0.4104 0.4104 0.5779 0.5779 5.8480 5.8480 6.0007 6.0007 6.0475 6.0475 6.0508 6.0508 6.4549 6.4549 6.4659 6.4659 6.8200 6.8200 6.8791 6.8791 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 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 k = 0.3333 0.3333-0.6372 ( 44866 PWs) bands (ev): -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -10.9703 -10.9703 -10.9703 -10.9703 -10.8937 -10.8937 -10.8937 -10.8937 -10.7837 -10.7837 -10.7837 -10.7837 -10.7154 -10.7154 -10.7154 -10.7154 -3.6862 -3.6862 -3.6861 -3.6861 -3.5986 -3.5986 -3.5953 -3.5953 -2.7494 -2.7494 -2.7443 -2.7443 -2.6904 -2.6904 -2.6901 -2.6901 -1.1294 -1.1294 -1.1293 -1.1293 -0.8554 -0.8554 -0.8344 -0.8344 -0.4601 -0.4601 -0.4252 -0.4252 -0.2424 -0.2424 -0.2418 -0.2418 0.0727 0.0727 0.0870 0.0870 0.2069 0.2069 0.2170 0.2170 0.2276 0.2276 0.2406 0.2406 0.3017 0.3017 0.3049 0.3049 6.0305 6.0305 6.0328 6.0328 6.0973 6.0973 6.1003 6.1003 7.0366 7.0366 7.0393 7.0393 7.4325 7.4326 7.4347 7.4348 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 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 k = 0.3333-0.0000-0.0000 ( 44834 PWs) bands (ev): -43.2143 -43.2143 -43.2143 -43.2143 -43.2080 -43.2080 -43.2079 -43.2079 -43.1904 -43.1904 -43.1904 -43.1904 -43.1840 -43.1840 -43.1840 -43.1840 -11.2148 -11.2148 -11.0465 -11.0465 -10.8841 -10.8841 -10.8289 -10.8289 -10.7727 -10.7727 -10.7031 -10.7031 -10.6338 -10.6338 -10.5995 -10.5995 -4.0760 -4.0760 -4.0382 -4.0382 -3.6475 -3.6475 -3.4196 -3.4196 -2.7330 -2.7330 -2.6372 -2.6372 -2.1627 -2.1627 -2.1437 -2.1437 -1.2513 -1.2513 -1.0817 -1.0817 -1.0208 -1.0208 -0.9829 -0.9829 -0.6843 -0.6843 -0.5697 -0.5697 -0.2829 -0.2829 -0.1630 -0.1630 -0.0921 -0.0921 0.0802 0.0802 0.1290 0.1290 0.1307 0.1307 0.4031 0.4031 0.4561 0.4561 0.4980 0.4980 0.8416 0.8416 4.8753 4.8753 5.0972 5.0972 5.5876 5.5876 5.7079 5.7079 5.9102 5.9102 6.1286 6.1286 6.5831 6.5831 6.6696 6.7084 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 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 k = 0.3333-0.0000-0.3186 ( 44834 PWs) bands (ev): -43.2134 -43.2134 -43.2134 -43.2134 -43.2089 -43.2089 -43.2089 -43.2089 -43.1895 -43.1895 -43.1895 -43.1895 -43.1849 -43.1849 -43.1849 -43.1849 -11.1633 -11.1633 -11.0165 -11.0165 -10.8993 -10.8993 -10.8604 -10.8604 -10.7857 -10.7857 -10.7046 -10.7046 -10.6483 -10.6483 -10.6085 -10.6085 -4.0658 -4.0658 -4.0397 -4.0397 -3.6855 -3.6855 -3.4792 -3.4792 -2.7504 -2.7504 -2.6469 -2.6469 -2.1581 -2.1581 -2.1412 -2.1412 -1.3627 -1.3627 -1.1373 -1.1373 -1.1178 -1.1178 -0.8171 -0.8171 -0.5991 -0.5991 -0.4205 -0.4205 -0.2402 -0.2402 -0.1393 -0.1393 -0.0815 -0.0815 0.1021 0.1021 0.1122 0.1122 0.2488 0.2488 0.3933 0.3933 0.4443 0.4443 0.5082 0.5082 0.5868 0.5868 5.0017 5.0017 5.0707 5.0707 5.8440 5.8440 6.0889 6.0889 6.1218 6.1218 6.3174 6.3174 6.7027 6.7027 6.7204 6.7204 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 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 k = 0.3333-0.0000 0.6372 ( 44854 PWs) bands (ev): -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.2111 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -43.1872 -11.0558 -11.0558 -11.0073 -11.0073 -10.9761 -10.9761 -10.8541 -10.8541 -10.8169 -10.8169 -10.6809 -10.6809 -10.6803 -10.6803 -10.6185 -10.6185 -4.0930 -4.0930 -3.9948 -3.9948 -3.7230 -3.7230 -3.5450 -3.5450 -2.7648 -2.7648 -2.6551 -2.6551 -2.1534 -2.1534 -2.1387 -2.1387 -1.4572 -1.4572 -1.2404 -1.2404 -1.1571 -1.1571 -0.6171 -0.6171 -0.5477 -0.5477 -0.1850 -0.1850 -0.1353 -0.1353 -0.1040 -0.1040 -0.0735 -0.0735 0.0681 0.0681 0.1624 0.1624 0.2220 0.2220 0.3023 0.3023 0.3379 0.3379 0.4399 0.4399 0.5345 0.5345 5.0463 5.0463 5.1069 5.1069 5.9780 5.9780 6.1087 6.1087 6.8178 6.8178 6.8428 6.8428 6.8594 6.8594 7.1916 7.1916 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 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 the Fermi energy is 4.2931 ev ! total energy = -297.04091714 Ry Harris-Foulkes estimate = -297.04091714 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -107.11872535 Ry hartree contribution = 66.06606778 Ry xc contribution = -75.84559533 Ry ewald contribution = -180.14266424 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file LiHS.save init_run : 14.55s CPU 9.79s WALL ( 1 calls) electrons : 236.54s CPU 165.49s WALL ( 1 calls) Called by init_run: wfcinit : 12.18s CPU 8.31s WALL ( 1 calls) potinit : 0.46s CPU 0.28s WALL ( 1 calls) Called by electrons: c_bands : 177.43s CPU 134.01s WALL ( 8 calls) sum_band : 52.47s CPU 27.50s WALL ( 8 calls) v_of_rho : 0.44s CPU 0.25s WALL ( 9 calls) v_h : 0.03s CPU 0.02s WALL ( 9 calls) v_xc : 0.40s CPU 0.23s WALL ( 9 calls) newd : 6.37s CPU 3.80s WALL ( 9 calls) mix_rho : 0.31s CPU 0.20s WALL ( 8 calls) Called by c_bands: init_us_2 : 2.28s CPU 1.21s WALL ( 204 calls) cegterg : 154.48s CPU 122.13s WALL ( 96 calls) Called by sum_band: sum_band:bec : 3.30s CPU 1.67s WALL ( 96 calls) addusdens : 3.47s CPU 2.30s WALL ( 8 calls) Called by *egterg: h_psi : 119.29s CPU 85.74s WALL ( 540 calls) s_psi : 9.52s CPU 9.42s WALL ( 540 calls) g_psi : 0.30s CPU 0.35s WALL ( 432 calls) cdiaghg : 9.53s CPU 9.74s WALL ( 528 calls) cegterg:over : 7.57s CPU 7.59s WALL ( 432 calls) cegterg:upda : 8.38s CPU 8.49s WALL ( 432 calls) cegterg:last : 2.19s CPU 2.20s WALL ( 96 calls) cdiaghg:chol : 0.53s CPU 0.57s WALL ( 528 calls) cdiaghg:inve : 0.38s CPU 0.42s WALL ( 528 calls) cdiaghg:para : 0.72s CPU 0.75s WALL ( 1056 calls) Called by h_psi: h_psi:vloc : 100.20s CPU 66.79s WALL ( 540 calls) h_psi:vnl : 18.17s CPU 18.17s WALL ( 540 calls) add_vuspsi : 9.38s CPU 9.33s WALL ( 540 calls) General routines calbec : 17.43s CPU 13.23s WALL ( 636 calls) fft : 0.85s CPU 0.47s WALL ( 167 calls) fftw : 125.87s CPU 78.14s WALL ( 127268 calls) Parallel routines fft_scatter : 28.10s CPU 20.85s WALL ( 127435 calls) PWSCF : 4m19.36s CPU 3m 7.61s WALL This run was terminated on: 0:39:15 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=