Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36:10 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), running on 36 processors 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 54 54 14 3488 3488 502 Max 55 55 15 3496 3496 513 Sum 1945 1945 535 125713 125713 18225 bravais-lattice index = 14 lattice parameter (alat) = 8.2532 a.u. unit-cell volume = 889.5838 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 8.253189 celldm(2)= 1.000000 celldm(3)= 1.827220 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.827220 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.547280 ) 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Sr 10.00 87.62000 Sr( 1.00) P 5.00 30.97380 P( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 0.9136099 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9136099 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9136099 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9136099 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9136099 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9136099 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9136099 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9136099 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9136099 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9136099 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9136099 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.9136099 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 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 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1824265), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1824265), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1824265), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1824265), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1824265), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1824265), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1824265), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 125713 G-vectors FFT dimensions: ( 54, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 882, 44) NL pseudopotentials 1.10 Mb ( 441, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3492) G-vector shells 0.01 Mb ( 1663) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.37 Mb ( 882, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.22 Mb ( 164, 2, 44) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 35.97527, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.02E-04, avg # of iterations = 2.3 total cpu time spent up to now is 10.5 secs total energy = -198.55118326 Ry Harris-Foulkes estimate = -198.73367312 Ry estimated scf accuracy < 0.29350937 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.15E-04, avg # of iterations = 4.8 total cpu time spent up to now is 14.2 secs total energy = -198.62228700 Ry Harris-Foulkes estimate = -198.71625904 Ry estimated scf accuracy < 0.18276711 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.08E-04, avg # of iterations = 2.3 total cpu time spent up to now is 17.2 secs total energy = -198.66126046 Ry Harris-Foulkes estimate = -198.66097656 Ry estimated scf accuracy < 0.00169991 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.72E-06, avg # of iterations = 7.6 total cpu time spent up to now is 21.9 secs total energy = -198.66207148 Ry Harris-Foulkes estimate = -198.66218698 Ry estimated scf accuracy < 0.00026746 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-07, avg # of iterations = 2.8 total cpu time spent up to now is 24.9 secs total energy = -198.66208596 Ry Harris-Foulkes estimate = -198.66209867 Ry estimated scf accuracy < 0.00002358 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 28.5 secs total energy = -198.66209417 Ry Harris-Foulkes estimate = -198.66209517 Ry estimated scf accuracy < 0.00000170 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-09, avg # of iterations = 2.1 total cpu time spent up to now is 31.7 secs total energy = -198.66209463 Ry Harris-Foulkes estimate = -198.66209463 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-11, avg # of iterations = 4.1 total cpu time spent up to now is 35.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15715 PWs) bands (ev): -39.1318 -39.1318 -39.1316 -39.1316 -28.3308 -28.3308 -28.3178 -28.3178 -11.1846 -11.1846 -11.1093 -11.1093 -10.1228 -10.1228 -9.9794 -9.9794 -9.9496 -9.9496 -9.9462 -9.9462 -2.7485 -2.7485 -2.0195 -2.0195 3.2461 3.2461 5.4016 5.4016 5.4241 5.4241 6.2672 6.2672 6.3278 6.3278 6.3447 6.3447 7.8087 7.8087 8.8379 8.8379 8.8440 8.8440 9.0407 9.0407 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1824 ( 15757 PWs) bands (ev): -39.1317 -39.1317 -39.1317 -39.1317 -28.3275 -28.3275 -28.3211 -28.3211 -11.1631 -11.1631 -11.1255 -11.1255 -10.0839 -10.0839 -9.9956 -9.9956 -9.9720 -9.9720 -9.9571 -9.9571 -2.5832 -2.5832 -2.2223 -2.2223 3.7765 3.7765 5.0987 5.0987 5.5752 5.5752 5.6004 5.6004 6.0032 6.0032 6.0361 6.0361 8.8751 8.8751 9.1483 9.1483 9.1584 9.1584 9.8056 9.8057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 15721 PWs) bands (ev): -39.1317 -39.1317 -39.1316 -39.1316 -28.3288 -28.3288 -28.3159 -28.3159 -11.1910 -11.1910 -11.1243 -11.1243 -10.1247 -10.1247 -10.0116 -10.0116 -9.9738 -9.9738 -9.9494 -9.9494 -2.5926 -2.5926 -2.0482 -2.0482 3.5771 3.5771 5.0942 5.0942 5.2632 5.2632 5.3499 5.3499 5.8909 5.8909 6.0595 6.0595 8.0093 8.0093 8.8191 8.8191 9.3018 9.3018 9.6605 9.6605 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1824 ( 15705 PWs) bands (ev): -39.1317 -39.1317 -39.1316 -39.1316 -28.3255 -28.3255 -28.3191 -28.3191 -11.1717 -11.1717 -11.1384 -11.1384 -10.0870 -10.0870 -10.0121 -10.0121 -9.9882 -9.9882 -9.9820 -9.9820 -2.4638 -2.4638 -2.1928 -2.1928 3.9497 3.9497 4.7815 4.7815 5.2701 5.2701 5.4760 5.4760 5.6875 5.6875 5.7534 5.7534 8.5536 8.5536 9.0369 9.0369 9.4144 9.4146 9.6206 10.0080 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 15707 PWs) bands (ev): -39.1316 -39.1316 -39.1315 -39.1315 -28.3247 -28.3247 -28.3119 -28.3119 -11.2055 -11.2055 -11.1559 -11.1559 -10.1322 -10.1322 -10.0751 -10.0751 -10.0151 -10.0151 -9.9518 -9.9518 -2.2939 -2.2939 -2.0629 -2.0629 3.9252 3.9252 4.3826 4.3826 4.6819 4.6819 5.0939 5.0939 5.5094 5.5094 5.5903 5.5903 7.8577 7.8577 8.5944 8.5944 9.4613 9.4613 10.9273 10.9273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1824 ( 15712 PWs) bands (ev): -39.1316 -39.1316 -39.1315 -39.1315 -28.3215 -28.3215 -28.3151 -28.3151 -11.1907 -11.1907 -11.1659 -11.1659 -10.1013 -10.1013 -10.0707 -10.0707 -10.0204 -10.0204 -9.9905 -9.9905 -2.2337 -2.2337 -2.1182 -2.1182 3.9642 3.9642 4.1270 4.1270 5.0916 5.0916 5.1996 5.1996 5.4038 5.4038 5.5140 5.5140 8.0514 8.0514 8.2550 8.2550 9.6738 9.6738 9.8889 9.8889 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15746 PWs) bands (ev): -39.1315 -39.1315 -39.1315 -39.1315 -28.3227 -28.3227 -28.3100 -28.3100 -11.2138 -11.2138 -11.1723 -11.1723 -10.1397 -10.1397 -10.1048 -10.1048 -10.0307 -10.0307 -9.9524 -9.9524 -2.2364 -2.2364 -1.9565 -1.9565 3.3911 3.3911 4.5099 4.5099 4.9209 4.9209 4.9741 4.9741 5.3119 5.3119 5.4358 5.4358 7.6602 7.6602 8.1638 8.1638 10.2991 10.2991 10.9590 10.9590 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1824 ( 15710 PWs) bands (ev): -39.1315 -39.1315 -39.1315 -39.1315 -28.3195 -28.3195 -28.3132 -28.3132 -11.2011 -11.2011 -11.1804 -11.1804 -10.1151 -10.1151 -10.0990 -10.0990 -10.0315 -10.0315 -9.9903 -9.9903 -2.1668 -2.1668 -2.0270 -2.0270 3.5872 3.5872 4.0649 4.0649 5.0423 5.0423 5.2914 5.2914 5.3145 5.3145 5.3759 5.3759 7.8647 7.8647 8.0136 8.0136 9.7980 9.7980 9.8400 9.8400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 15707 PWs) bands (ev): -39.1316 -39.1316 -39.1315 -39.1315 -28.3257 -28.3257 -28.3129 -28.3129 -11.2014 -11.2014 -11.1475 -11.1475 -10.1278 -10.1278 -10.0580 -10.0580 -10.0079 -10.0079 -9.9538 -9.9538 -2.3474 -2.3474 -2.0858 -2.0858 4.1548 4.1548 4.3432 4.3432 4.7854 4.7854 5.1157 5.1157 5.3345 5.3345 5.7061 5.7061 8.3337 8.3337 8.9027 8.9027 9.5559 9.5559 9.6804 9.6804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1824 ( 15702 PWs) bands (ev): -39.1316 -39.1316 -39.1315 -39.1315 -28.3225 -28.3225 -28.3161 -28.3161 -11.1855 -11.1855 -11.1585 -11.1585 -10.0934 -10.0934 -10.0528 -10.0528 -10.0158 -10.0158 -9.9945 -9.9945 -2.2800 -2.2800 -2.1492 -2.1492 4.1504 4.1504 4.2562 4.2562 5.0596 5.0596 5.1657 5.1657 5.3166 5.3166 5.5725 5.5725 8.3505 8.3505 8.8428 8.8428 9.1220 9.1221 10.1155 10.1158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 15697 PWs) bands (ev): -39.1315 -39.1315 -39.1315 -39.1315 -28.3227 -28.3227 -28.3100 -28.3100 -11.2129 -11.2129 -11.1710 -11.1710 -10.1312 -10.1312 -10.1014 -10.1014 -10.0399 -10.0399 -9.9589 -9.9589 -2.1688 -2.1688 -2.0286 -2.0286 3.6060 3.6060 4.4865 4.4865 4.8628 4.8628 4.9253 4.9253 4.9766 4.9766 5.3733 5.3733 8.5179 8.5179 8.5243 8.5243 9.8397 9.8397 9.9908 9.9908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1824 ( 15695 PWs) bands (ev): -39.1315 -39.1315 -39.1315 -39.1315 -28.3195 -28.3195 -28.3132 -28.3132 -11.2003 -11.2003 -11.1791 -11.1791 -10.1040 -10.1040 -10.0921 -10.0921 -10.0441 -10.0441 -9.9994 -9.9994 -2.1323 -2.1323 -2.0614 -2.0614 3.7814 3.7814 4.1857 4.1857 4.8314 4.8314 4.8971 4.8971 5.2668 5.2668 5.4064 5.4064 8.2074 8.2074 8.3194 8.3194 9.8096 9.8096 10.3028 10.3028 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 15699 PWs) bands (ev): -39.1314 -39.1314 -39.1314 -39.1314 -28.3217 -28.3217 -28.3090 -28.3090 -11.2161 -11.2161 -11.1778 -11.1778 -10.1223 -10.1223 -10.1132 -10.1132 -10.0605 -10.0605 -9.9660 -9.9660 -2.0662 -2.0662 -2.0486 -2.0486 3.6230 3.6230 4.3748 4.3748 4.3844 4.3844 4.8728 4.8728 5.2533 5.2533 5.2898 5.2898 9.0253 9.0253 9.0503 9.0503 9.8591 9.8591 9.8834 9.8834 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1824 ( 15660 PWs) bands (ev): -39.1314 -39.1314 -39.1314 -39.1314 -28.3185 -28.3185 -28.3122 -28.3122 -11.2048 -11.2048 -11.1848 -11.1848 -10.1018 -10.1018 -10.0871 -10.0871 -10.0722 -10.0722 -10.0088 -10.0088 -2.0654 -2.0654 -2.0474 -2.0474 3.9006 3.9006 4.3608 4.3608 4.3790 4.3790 4.5195 4.5195 5.3243 5.3243 5.3472 5.3472 8.4242 8.4242 8.4543 8.4543 10.5407 10.5407 10.7608 10.7608 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0686 ev ! total energy = -198.66209463 Ry Harris-Foulkes estimate = -198.66209464 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.48496775 Ry hartree contribution = 30.66409321 Ry xc contribution = -52.95536629 Ry ewald contribution = -132.88585380 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrLiP.save init_run : 1.64s CPU 1.73s WALL ( 1 calls) electrons : 31.06s CPU 31.39s WALL ( 1 calls) Called by init_run: wfcinit : 1.24s CPU 1.26s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 25.28s CPU 25.53s WALL ( 9 calls) sum_band : 4.73s CPU 4.77s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.05s WALL ( 9 calls) newd : 1.04s CPU 1.09s WALL ( 9 calls) mix_rho : 0.04s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.19s WALL ( 266 calls) cegterg : 22.88s CPU 23.08s WALL ( 126 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.55s WALL ( 126 calls) addusdens : 0.95s CPU 0.95s WALL ( 9 calls) Called by *egterg: h_psi : 16.99s CPU 17.11s WALL ( 623 calls) s_psi : 0.96s CPU 0.97s WALL ( 623 calls) g_psi : 0.05s CPU 0.05s WALL ( 483 calls) cdiaghg : 2.83s CPU 2.89s WALL ( 595 calls) cegterg:over : 0.88s CPU 0.87s WALL ( 483 calls) cegterg:upda : 1.04s CPU 1.04s WALL ( 483 calls) cegterg:last : 0.25s CPU 0.26s WALL ( 127 calls) cdiaghg:chol : 0.14s CPU 0.18s WALL ( 595 calls) cdiaghg:inve : 0.09s CPU 0.09s WALL ( 595 calls) cdiaghg:para : 0.16s CPU 0.17s WALL ( 1190 calls) Called by h_psi: h_psi:vloc : 14.80s CPU 14.95s WALL ( 623 calls) h_psi:vnl : 2.12s CPU 2.06s WALL ( 623 calls) add_vuspsi : 1.06s CPU 1.03s WALL ( 623 calls) General routines calbec : 1.37s CPU 1.36s WALL ( 749 calls) fft : 0.07s CPU 0.08s WALL ( 173 calls) fftw : 16.48s CPU 16.71s WALL ( 74632 calls) Parallel routines fft_scatter : 4.84s CPU 4.96s WALL ( 74805 calls) PWSCF : 36.18s CPU 37.48s WALL This run was terminated on: 20:36:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=