Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:13:28 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 file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 75 75 20 4751 4751 668 Max 76 76 21 4762 4762 675 Sum 2733 2733 749 171251 171251 24173 bravais-lattice index = 14 lattice parameter (alat) = 9.1274 a.u. unit-cell volume = 1212.8499 (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)= 9.127377 celldm(2)= 1.000000 celldm(3)= 1.595031 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 1.595031 ) 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 0.626947 ) 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 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 PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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) K 9.00 39.09830 K( 1.00) Te 6.00 127.60000 Te( 1.00) 16 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 =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 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 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 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 = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2089823), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2089823), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2089823), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2089823), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2089823), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2089823), wk = 0.1066667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.3333333), wk = 0.1066667 Dense grid: 171251 G-vectors FFT dimensions: ( 60, 60, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.80 Mb ( 1196, 44) NL pseudopotentials 1.50 Mb ( 598, 164) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.04 Mb ( 4758) G-vector shells 0.02 Mb ( 2384) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.21 Mb ( 1196, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.22 Mb ( 164, 2, 44) Arrays for rho mixing 1.32 Mb ( 10800, 8) Initial potential from superposition of free atoms starting charge 35.95268, renormalised to 36.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 49.4 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 4.2 total cpu time spent up to now is 11.4 secs total energy = -204.77210570 Ry Harris-Foulkes estimate = -204.88408321 Ry estimated scf accuracy < 0.17123793 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 4.2 total cpu time spent up to now is 15.6 secs total energy = -204.79303123 Ry Harris-Foulkes estimate = -204.87966498 Ry estimated scf accuracy < 0.17719721 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-04, avg # of iterations = 2.4 total cpu time spent up to now is 19.0 secs total energy = -204.83514232 Ry Harris-Foulkes estimate = -204.83906307 Ry estimated scf accuracy < 0.00981447 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.73E-05, avg # of iterations = 3.5 total cpu time spent up to now is 22.6 secs total energy = -204.83761284 Ry Harris-Foulkes estimate = -204.83763510 Ry estimated scf accuracy < 0.00051041 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-06, avg # of iterations = 5.0 total cpu time spent up to now is 26.6 secs total energy = -204.83769510 Ry Harris-Foulkes estimate = -204.83769399 Ry estimated scf accuracy < 0.00001722 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 3.0 total cpu time spent up to now is 30.4 secs total energy = -204.83770143 Ry Harris-Foulkes estimate = -204.83770075 Ry estimated scf accuracy < 0.00000041 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs total energy = -204.83770169 Ry Harris-Foulkes estimate = -204.83770165 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-11, avg # of iterations = 3.1 total cpu time spent up to now is 38.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21415 PWs) bands (ev): -42.1118 -42.1118 -42.1083 -42.1083 -26.6264 -26.6264 -26.6157 -26.6157 -10.3379 -10.3379 -10.2894 -10.2894 -10.0855 -10.0855 -10.0616 -10.0616 -10.0352 -10.0352 -10.0086 -10.0086 -6.3159 -6.3159 -5.9280 -5.9280 1.3075 1.3075 2.0810 2.0810 2.4002 2.4002 2.5583 2.5583 3.2759 3.2759 3.4313 3.4313 5.6642 5.6642 6.3539 6.3539 6.4938 6.4938 7.2762 7.2763 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 0.2090 ( 21359 PWs) bands (ev): -42.1118 -42.1118 -42.1083 -42.1083 -26.6263 -26.6263 -26.6157 -26.6157 -10.3361 -10.3361 -10.2931 -10.2931 -10.0827 -10.0827 -10.0609 -10.0609 -10.0410 -10.0410 -10.0092 -10.0092 -6.2544 -6.2544 -5.9721 -5.9721 1.3964 1.3964 2.0731 2.0731 2.2658 2.2658 2.3904 2.3904 3.0317 3.0317 3.4205 3.4205 6.5239 6.5239 6.5645 6.5645 6.7033 6.7033 7.1989 7.1989 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 0.2000-0.0000 ( 21453 PWs) bands (ev): -42.1115 -42.1115 -42.1086 -42.1086 -26.6250 -26.6250 -26.6163 -26.6163 -10.3392 -10.3392 -10.3002 -10.3002 -10.0857 -10.0857 -10.0709 -10.0709 -10.0335 -10.0335 -10.0175 -10.0175 -6.2308 -6.2308 -5.9110 -5.9110 1.3476 1.3476 1.7187 1.7187 2.2917 2.2917 2.3518 2.3518 2.9674 2.9674 3.2791 3.2791 6.3330 6.3330 6.6436 6.6436 6.9567 6.9567 7.7995 7.7996 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 0.2000 0.2090 ( 21376 PWs) bands (ev): -42.1115 -42.1115 -42.1086 -42.1086 -26.6250 -26.6250 -26.6163 -26.6163 -10.3385 -10.3385 -10.3035 -10.3035 -10.0845 -10.0845 -10.0724 -10.0724 -10.0350 -10.0350 -10.0174 -10.0174 -6.1792 -6.1792 -5.9426 -5.9426 1.2810 1.2810 1.6008 1.6008 2.3022 2.3022 2.4251 2.4251 2.8887 2.8887 3.2148 3.2148 6.5967 6.5967 6.8777 6.8777 7.2984 7.2984 7.6710 7.6710 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 0.4000-0.0000 ( 21410 PWs) bands (ev): -42.1106 -42.1106 -42.1095 -42.1095 -26.6217 -26.6217 -26.6184 -26.6184 -10.3383 -10.3383 -10.3234 -10.3234 -10.0898 -10.0898 -10.0801 -10.0801 -10.0355 -10.0355 -10.0253 -10.0253 -6.0496 -6.0496 -5.9233 -5.9233 1.1067 1.1067 1.3022 1.3022 2.1099 2.1099 2.5019 2.5019 2.6556 2.6556 2.9706 2.9706 7.1520 7.1520 7.3178 7.3178 7.4536 7.4537 7.6628 7.6628 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 0.4000 0.2090 ( 21429 PWs) bands (ev): -42.1106 -42.1106 -42.1095 -42.1095 -26.6217 -26.6217 -26.6184 -26.6184 -10.3395 -10.3395 -10.3259 -10.3259 -10.0909 -10.0909 -10.0825 -10.0825 -10.0330 -10.0330 -10.0242 -10.0242 -6.0222 -6.0222 -5.9261 -5.9261 0.9373 0.9373 1.1292 1.1292 2.3068 2.3068 2.5210 2.5210 2.7515 2.7515 3.0083 3.0083 6.6546 6.6546 7.1300 7.1300 7.3755 7.3755 7.7472 7.7472 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 = 0.2000 0.2000-0.0000 ( 21419 PWs) bands (ev): -42.1112 -42.1112 -42.1089 -42.1089 -26.6238 -26.6238 -26.6168 -26.6168 -10.3387 -10.3387 -10.3078 -10.3078 -10.0860 -10.0860 -10.0754 -10.0754 -10.0394 -10.0394 -10.0206 -10.0206 -6.1655 -6.1655 -5.9025 -5.9025 1.3838 1.3838 1.7295 1.7295 1.9635 1.9635 2.2003 2.2003 2.7330 2.7330 3.1010 3.1010 6.5566 6.5566 6.9976 6.9976 7.3503 7.3503 7.8069 7.8069 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 = 0.2000 0.2000 0.2090 ( 21393 PWs) bands (ev): -42.1112 -42.1112 -42.1089 -42.1089 -26.6238 -26.6238 -26.6168 -26.6168 -10.3384 -10.3384 -10.3107 -10.3107 -10.0873 -10.0873 -10.0758 -10.0758 -10.0392 -10.0392 -10.0206 -10.0206 -6.1213 -6.1213 -5.9248 -5.9248 1.2959 1.2959 1.5388 1.5388 1.9183 1.9183 2.3888 2.3888 2.7552 2.7552 3.0404 3.0404 6.7209 6.7209 7.3738 7.3738 7.5953 7.5953 8.0976 8.0977 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 = 0.2000 0.4000-0.0000 ( 21417 PWs) bands (ev): -42.1105 -42.1105 -42.1096 -42.1096 -26.6210 -26.6210 -26.6184 -26.6184 -10.3362 -10.3362 -10.3247 -10.3247 -10.0952 -10.0952 -10.0705 -10.0705 -10.0499 -10.0499 -10.0247 -10.0247 -6.0248 -6.0248 -5.9214 -5.9214 1.2161 1.2161 1.3452 1.3452 2.0227 2.0227 2.2883 2.2883 2.4512 2.4512 2.7697 2.7697 6.6724 6.6724 6.9404 6.9404 7.6457 7.6457 7.8921 7.8921 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 = 0.2000 0.4000 0.2090 ( 21392 PWs) bands (ev): -42.1105 -42.1105 -42.1096 -42.1096 -26.6210 -26.6210 -26.6184 -26.6184 -10.3370 -10.3370 -10.3266 -10.3266 -10.0973 -10.0973 -10.0724 -10.0724 -10.0482 -10.0482 -10.0237 -10.0237 -5.9997 -5.9997 -5.9214 -5.9214 1.0875 1.0875 1.2033 1.2033 2.0036 2.0036 2.3372 2.3372 2.5360 2.5360 2.8175 2.8175 6.7452 6.7452 7.1511 7.1511 8.0307 8.0307 8.1823 8.1823 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 = 0.4000 0.4000-0.0000 ( 21419 PWs) bands (ev): -42.1102 -42.1102 -42.1098 -42.1098 -26.6196 -26.6196 -26.6186 -26.6186 -10.3334 -10.3334 -10.3293 -10.3293 -10.0945 -10.0945 -10.0720 -10.0720 -10.0542 -10.0542 -10.0321 -10.0321 -5.9711 -5.9711 -5.9309 -5.9309 1.2620 1.2620 1.3296 1.3296 1.8792 1.8792 2.1922 2.1922 2.2760 2.2760 2.5364 2.5364 6.3150 6.3150 6.7927 6.7927 6.8940 6.8940 7.2830 7.2830 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 = 0.4000 0.4000 0.2090 ( 21413 PWs) bands (ev): -42.1102 -42.1102 -42.1099 -42.1099 -26.6196 -26.6196 -26.6186 -26.6186 -10.3339 -10.3339 -10.3302 -10.3302 -10.0962 -10.0962 -10.0714 -10.0714 -10.0559 -10.0559 -10.0320 -10.0320 -5.9532 -5.9532 -5.9229 -5.9229 1.2206 1.2206 1.3174 1.3174 1.7363 1.7363 2.1485 2.1485 2.2411 2.2411 2.5082 2.5082 6.8038 6.8038 7.2114 7.2114 7.4537 7.4537 7.7841 7.7841 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 5.0628 ev ! total energy = -204.83770170 Ry Harris-Foulkes estimate = -204.83770170 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -67.05049392 Ry hartree contribution = 40.96566565 Ry xc contribution = -63.17039336 Ry ewald contribution = -115.58248007 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file KLiTe.save init_run : 1.79s CPU 1.96s WALL ( 1 calls) electrons : 32.18s CPU 34.09s WALL ( 1 calls) Called by init_run: wfcinit : 1.27s CPU 1.31s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 26.26s CPU 26.50s WALL ( 9 calls) sum_band : 4.71s CPU 5.36s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 9 calls) v_h : 0.00s CPU 0.01s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.16s CPU 1.95s WALL ( 9 calls) mix_rho : 0.06s CPU 0.06s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.23s WALL ( 228 calls) cegterg : 23.48s CPU 23.68s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.47s WALL ( 108 calls) addusdens : 0.88s CPU 1.53s WALL ( 9 calls) Called by *egterg: h_psi : 17.64s CPU 17.80s WALL ( 524 calls) s_psi : 1.00s CPU 1.05s WALL ( 524 calls) g_psi : 0.06s CPU 0.06s WALL ( 404 calls) cdiaghg : 2.26s CPU 2.35s WALL ( 500 calls) cegterg:over : 0.98s CPU 1.00s WALL ( 404 calls) cegterg:upda : 1.14s CPU 1.12s WALL ( 404 calls) cegterg:last : 0.33s CPU 0.32s WALL ( 108 calls) cdiaghg:chol : 0.14s CPU 0.15s WALL ( 500 calls) cdiaghg:inve : 0.06s CPU 0.07s WALL ( 500 calls) cdiaghg:para : 0.16s CPU 0.14s WALL ( 1000 calls) Called by h_psi: h_psi:vloc : 15.36s CPU 15.50s WALL ( 524 calls) h_psi:vnl : 2.13s CPU 2.18s WALL ( 524 calls) add_vuspsi : 1.02s CPU 1.07s WALL ( 524 calls) General routines calbec : 1.45s CPU 1.46s WALL ( 632 calls) fft : 0.12s CPU 0.11s WALL ( 173 calls) fftw : 17.12s CPU 17.20s WALL ( 64636 calls) Parallel routines fft_scatter : 5.50s CPU 5.51s WALL ( 64809 calls) PWSCF : 37.59s CPU 40.90s WALL This run was terminated on: 20:14: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=