Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:43:29 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 39 39 10 2751 2751 387 Max 40 40 12 2757 2757 399 Sum 2815 2815 769 198279 198279 28231 bravais-lattice index = 14 lattice parameter (alat) = 9.9589 a.u. unit-cell volume = 1404.8031 (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)= 9.958856 celldm(2)= 1.000000 celldm(3)= 1.642315 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 1.642315 ) 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 0.608897 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 1.00) K 9.00 39.09830 K( 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 ) ( 0.8211575 ) 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 0.2029655), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2029655), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2029655), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2029655), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2029655), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2029655), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2029655), 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: 198279 G-vectors FFT dimensions: ( 72, 72, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 726, 44) NL pseudopotentials 0.91 Mb ( 363, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2755) G-vector shells 0.01 Mb ( 1397) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.95 Mb ( 726, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.22 Mb ( 164, 2, 44) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 35.95305, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 67.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 13.0 secs total energy = -189.21527969 Ry Harris-Foulkes estimate = -189.62121291 Ry estimated scf accuracy < 0.57534429 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 3.6 total cpu time spent up to now is 17.1 secs total energy = -189.31729910 Ry Harris-Foulkes estimate = -189.69284345 Ry estimated scf accuracy < 0.87682319 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-03, avg # of iterations = 2.1 total cpu time spent up to now is 20.7 secs total energy = -189.48610213 Ry Harris-Foulkes estimate = -189.48588188 Ry estimated scf accuracy < 0.00566788 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 6.6 total cpu time spent up to now is 25.7 secs total energy = -189.48788270 Ry Harris-Foulkes estimate = -189.48795210 Ry estimated scf accuracy < 0.00015735 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.37E-07, avg # of iterations = 3.3 total cpu time spent up to now is 29.8 secs total energy = -189.48790211 Ry Harris-Foulkes estimate = -189.48790772 Ry estimated scf accuracy < 0.00001258 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.49E-08, avg # of iterations = 2.9 total cpu time spent up to now is 33.8 secs total energy = -189.48790568 Ry Harris-Foulkes estimate = -189.48790569 Ry estimated scf accuracy < 0.00000077 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 3.4 total cpu time spent up to now is 38.0 secs total energy = -189.48790589 Ry Harris-Foulkes estimate = -189.48790590 Ry estimated scf accuracy < 0.00000001 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 3.4 total cpu time spent up to now is 42.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24743 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0171 -29.0171 -29.0132 -29.0132 -12.6919 -12.6919 -12.6606 -12.6606 -12.4427 -12.4427 -12.3951 -12.3951 -12.3925 -12.3925 -12.3857 -12.3857 -8.9936 -8.9936 -8.9045 -8.9045 -0.1038 -0.1038 0.4589 0.4589 0.5015 0.5015 0.6552 0.6552 0.7061 0.7061 1.0376 1.0376 2.3390 2.3390 4.0428 4.0428 5.4517 5.4530 5.5030 5.5034 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 0.2030 ( 24743 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0161 -29.0161 -29.0141 -29.0141 -12.6825 -12.6825 -12.6668 -12.6668 -12.4321 -12.4321 -12.4070 -12.4070 -12.3928 -12.3928 -12.3881 -12.3881 -8.9714 -8.9714 -8.9268 -8.9268 0.0920 0.0920 0.5072 0.5072 0.5501 0.5501 0.5771 0.5771 0.6369 0.6369 0.6522 0.6522 2.9076 2.9076 3.7257 3.7257 5.4590 5.4591 5.6563 5.6563 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 ( 24758 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0170 -29.0170 -29.0131 -29.0131 -12.6918 -12.6918 -12.6628 -12.6628 -12.4426 -12.4426 -12.3994 -12.3994 -12.3930 -12.3930 -12.3882 -12.3882 -8.9742 -8.9742 -8.9055 -8.9055 0.0140 0.0140 0.2860 0.2860 0.3449 0.3449 0.4419 0.4419 0.6059 0.6059 0.9933 0.9933 2.8550 2.8550 4.3156 4.3156 5.4185 5.4185 5.4220 5.4220 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 0.2030 ( 24785 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0160 -29.0160 -29.0140 -29.0140 -12.6830 -12.6830 -12.6685 -12.6685 -12.4322 -12.4322 -12.4079 -12.4079 -12.3960 -12.3960 -12.3909 -12.3909 -8.9570 -8.9570 -8.9227 -8.9227 0.0812 0.0812 0.2338 0.2338 0.4430 0.4430 0.4905 0.4905 0.5612 0.5612 0.7833 0.7833 3.2530 3.2530 4.0075 4.0075 5.1804 5.1804 5.4901 5.4903 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 ( 24784 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0167 -29.0167 -29.0128 -29.0128 -12.6917 -12.6917 -12.6674 -12.6674 -12.4423 -12.4423 -12.4080 -12.4080 -12.3936 -12.3936 -12.3930 -12.3930 -8.9357 -8.9357 -8.9070 -8.9070 -0.1774 -0.1774 0.0638 0.0638 0.3010 0.3010 0.3678 0.3678 0.4629 0.4629 0.8711 0.8711 3.7212 3.7212 4.4575 4.4575 5.1194 5.1194 5.5042 5.5042 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 0.2030 ( 24815 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0157 -29.0157 -29.0138 -29.0138 -12.6841 -12.6841 -12.6720 -12.6720 -12.4325 -12.4325 -12.4110 -12.4110 -12.4007 -12.4007 -12.3962 -12.3962 -8.9284 -8.9284 -8.9141 -8.9141 -0.1712 -0.1712 -0.0725 -0.0725 0.3844 0.3844 0.4366 0.4366 0.5414 0.5414 0.8051 0.8051 3.8795 3.8795 4.3749 4.3749 4.8652 4.8652 5.1236 5.1236 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 ( 24824 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0166 -29.0166 -29.0127 -29.0127 -12.6918 -12.6918 -12.6698 -12.6698 -12.4422 -12.4422 -12.4122 -12.4122 -12.3954 -12.3954 -12.3938 -12.3938 -8.9188 -8.9188 -8.9052 -8.9052 -0.3640 -0.3640 -0.0494 -0.0494 0.3276 0.3276 0.3937 0.3937 0.5463 0.5463 0.7265 0.7265 4.2488 4.2488 4.3210 4.3210 4.8975 4.8975 5.3704 5.3704 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 0.2030 ( 24794 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0156 -29.0156 -29.0137 -29.0137 -12.6848 -12.6848 -12.6738 -12.6738 -12.4328 -12.4328 -12.4135 -12.4135 -12.4021 -12.4021 -12.3987 -12.3987 -8.9153 -8.9153 -8.9085 -8.9085 -0.3247 -0.3247 -0.1777 -0.1777 0.3442 0.3442 0.3773 0.3773 0.6598 0.6598 0.7693 0.7693 4.2117 4.2117 4.3562 4.3562 4.8432 4.8432 4.9510 4.9510 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 ( 24794 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0168 -29.0168 -29.0129 -29.0129 -12.6917 -12.6917 -12.6662 -12.6662 -12.4423 -12.4423 -12.4055 -12.4055 -12.3939 -12.3939 -12.3919 -12.3919 -8.9450 -8.9450 -8.9069 -8.9069 -0.0237 -0.0237 0.1234 0.1234 0.2205 0.2205 0.3377 0.3377 0.4681 0.4681 0.9134 0.9134 3.5410 3.5410 4.6883 4.6883 5.2157 5.2157 5.3184 5.3184 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 0.2030 ( 24805 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0158 -29.0158 -29.0139 -29.0139 -12.6838 -12.6838 -12.6711 -12.6711 -12.4323 -12.4323 -12.4096 -12.4096 -12.4003 -12.4003 -12.3949 -12.3949 -8.9354 -8.9354 -8.9164 -8.9164 -0.0387 -0.0387 -0.0141 -0.0141 0.3545 0.3545 0.4263 0.4263 0.5106 0.5106 0.8115 0.8115 3.7730 3.7730 4.4146 4.4146 4.9977 4.9977 5.3077 5.3077 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 ( 24824 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0166 -29.0166 -29.0127 -29.0127 -12.6917 -12.6917 -12.6696 -12.6696 -12.4420 -12.4420 -12.4113 -12.4113 -12.3956 -12.3956 -12.3950 -12.3950 -8.9169 -8.9169 -8.9071 -8.9071 -0.2727 -0.2727 -0.0098 -0.0098 0.1990 0.1990 0.3253 0.3253 0.5003 0.5003 0.7757 0.7757 4.3681 4.3682 4.7249 4.7249 5.1151 5.1151 5.3531 5.3531 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 0.2030 ( 24805 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0156 -29.0156 -29.0137 -29.0137 -12.6848 -12.6848 -12.6737 -12.6737 -12.4324 -12.4324 -12.4119 -12.4119 -12.4041 -12.4041 -12.3989 -12.3989 -8.9144 -8.9144 -8.9095 -8.9095 -0.2337 -0.2337 -0.1153 -0.1153 0.2068 0.2068 0.2767 0.2767 0.6523 0.6523 0.7868 0.7868 4.3710 4.3710 4.7077 4.7077 4.9021 4.9021 5.1591 5.1591 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 ( 24822 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0165 -29.0165 -29.0127 -29.0127 -12.6917 -12.6917 -12.6707 -12.6707 -12.4416 -12.4416 -12.4124 -12.4124 -12.3971 -12.3971 -12.3964 -12.3964 -8.9078 -8.9078 -8.9069 -8.9069 -0.2217 -0.2217 -0.0138 -0.0138 0.0205 0.0205 0.2024 0.2024 0.6645 0.6645 0.6664 0.6664 5.0209 5.0209 5.0326 5.0326 5.4070 5.4089 5.5152 5.5156 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 0.2030 ( 24783 PWs) bands (ev): -45.8093 -45.8093 -45.8093 -45.8093 -29.0156 -29.0156 -29.0136 -29.0136 -12.6851 -12.6851 -12.6744 -12.6744 -12.4319 -12.4319 -12.4093 -12.4093 -12.4090 -12.4090 -12.4005 -12.4005 -8.9077 -8.9077 -8.9069 -8.9069 -0.1236 -0.1236 -0.0557 -0.0557 -0.0252 -0.0252 0.0904 0.0904 0.7404 0.7404 0.7432 0.7432 4.8104 4.8104 4.8157 4.8157 5.4649 5.4649 5.4781 5.4782 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 1.6585 ev ! total energy = -189.48790590 Ry Harris-Foulkes estimate = -189.48790590 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -88.50446994 Ry hartree contribution = 48.66934861 Ry xc contribution = -39.68967572 Ry ewald contribution = -109.96310885 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KLiS.save init_run : 2.19s CPU 2.31s WALL ( 1 calls) electrons : 32.32s CPU 32.74s WALL ( 1 calls) Called by init_run: wfcinit : 1.54s CPU 1.57s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 26.71s CPU 27.03s WALL ( 8 calls) sum_band : 4.68s CPU 4.73s WALL ( 8 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 0.86s CPU 0.91s WALL ( 9 calls) mix_rho : 0.04s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.12s WALL ( 238 calls) cegterg : 25.02s CPU 25.28s WALL ( 112 calls) Called by sum_band: sum_band:bec : 0.51s CPU 0.49s WALL ( 112 calls) addusdens : 0.63s CPU 0.64s WALL ( 8 calls) Called by *egterg: h_psi : 19.34s CPU 19.61s WALL ( 529 calls) s_psi : 0.73s CPU 0.74s WALL ( 529 calls) g_psi : 0.06s CPU 0.04s WALL ( 403 calls) cdiaghg : 3.82s CPU 3.87s WALL ( 515 calls) cegterg:over : 0.84s CPU 0.84s WALL ( 403 calls) cegterg:upda : 0.67s CPU 0.69s WALL ( 403 calls) cegterg:last : 0.22s CPU 0.20s WALL ( 112 calls) cdiaghg:chol : 0.20s CPU 0.18s WALL ( 515 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 515 calls) cdiaghg:para : 0.25s CPU 0.23s WALL ( 1030 calls) Called by h_psi: h_psi:vloc : 17.68s CPU 17.95s WALL ( 529 calls) h_psi:vnl : 1.62s CPU 1.61s WALL ( 529 calls) add_vuspsi : 0.79s CPU 0.80s WALL ( 529 calls) General routines calbec : 1.04s CPU 1.07s WALL ( 641 calls) fft : 0.12s CPU 0.11s WALL ( 167 calls) fftw : 19.77s CPU 20.07s WALL ( 66688 calls) Parallel routines fft_scatter : 9.17s CPU 9.60s WALL ( 66855 calls) PWSCF : 39.04s CPU 45.38s WALL This run was terminated on: 5:44:14 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=