Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:57 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 63 63 17 3753 3753 531 Max 64 64 18 3758 3758 537 Sum 2289 2289 621 135225 135225 19227 bravais-lattice index = 14 lattice parameter (alat) = 8.3601 a.u. unit-cell volume = 958.2176 (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)= 8.360148 celldm(2)= 1.000000 celldm(3)= 1.639919 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 1.639919 ) 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 0.609786 ) 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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 0.2032621), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2032621), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2032621), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2032621), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2032621), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2032621), 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: 135225 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 956, 44) NL pseudopotentials 1.20 Mb ( 478, 164) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3756) G-vector shells 0.01 Mb ( 1740) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.57 Mb ( 956, 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 35.94502, 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: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 7.4 secs total energy = -190.28163809 Ry Harris-Foulkes estimate = -190.62493225 Ry estimated scf accuracy < 0.46067154 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-03, avg # of iterations = 3.8 total cpu time spent up to now is 11.1 secs total energy = -190.38042002 Ry Harris-Foulkes estimate = -190.59971165 Ry estimated scf accuracy < 0.44669364 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-03, avg # of iterations = 2.2 total cpu time spent up to now is 14.0 secs total energy = -190.48321770 Ry Harris-Foulkes estimate = -190.49108433 Ry estimated scf accuracy < 0.01837302 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-05, avg # of iterations = 3.9 total cpu time spent up to now is 17.4 secs total energy = -190.48768955 Ry Harris-Foulkes estimate = -190.48797582 Ry estimated scf accuracy < 0.00180428 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-06, avg # of iterations = 3.7 total cpu time spent up to now is 20.5 secs total energy = -190.48787590 Ry Harris-Foulkes estimate = -190.48795848 Ry estimated scf accuracy < 0.00017921 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.98E-07, avg # of iterations = 3.3 total cpu time spent up to now is 23.5 secs total energy = -190.48791739 Ry Harris-Foulkes estimate = -190.48791681 Ry estimated scf accuracy < 0.00000123 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-09, avg # of iterations = 3.2 total cpu time spent up to now is 27.1 secs total energy = -190.48791828 Ry Harris-Foulkes estimate = -190.48791842 Ry estimated scf accuracy < 0.00000040 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 2.0 total cpu time spent up to now is 30.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16933 PWs) bands (ev): -40.3431 -40.3431 -40.3330 -40.3330 -22.1142 -22.1142 -22.0327 -22.0327 -6.9706 -6.9706 -6.7876 -6.7876 -6.4358 -6.4358 -6.2048 -6.2048 -6.0287 -6.0287 -5.9736 -5.9736 -5.7396 -5.7396 -5.4652 -5.4652 2.7299 2.7299 3.1131 3.1131 3.1697 3.1697 3.7673 3.7673 4.0037 4.0037 4.0574 4.0574 6.9797 6.9797 7.6861 7.6861 8.6104 8.6104 8.9005 8.9005 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 0.2033 ( 16944 PWs) bands (ev): -40.3431 -40.3431 -40.3330 -40.3330 -22.1139 -22.1139 -22.0329 -22.0329 -6.9917 -6.9917 -6.8955 -6.8955 -6.3616 -6.3616 -6.1326 -6.1326 -6.0243 -6.0243 -6.0116 -6.0116 -5.7443 -5.7443 -5.3964 -5.3964 2.6037 2.6037 3.0702 3.0702 3.1239 3.1239 3.3903 3.3903 4.0461 4.0461 4.1108 4.1108 7.6502 7.6502 7.7848 7.7848 8.9591 8.9591 9.1180 9.1180 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 ( 16897 PWs) bands (ev): -40.3421 -40.3421 -40.3339 -40.3339 -22.1032 -22.1032 -22.0373 -22.0373 -7.0352 -7.0352 -6.8235 -6.8235 -6.5712 -6.5712 -6.1860 -6.1860 -6.0745 -6.0745 -5.8595 -5.8595 -5.6089 -5.6089 -5.4614 -5.4614 2.7193 2.7193 2.8652 2.8652 3.2011 3.2011 3.4426 3.4426 3.8803 3.8803 3.9683 3.9683 7.6787 7.6787 8.0793 8.0793 8.6743 8.6743 9.3364 9.3365 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 0.2033 ( 16939 PWs) bands (ev): -40.3421 -40.3421 -40.3339 -40.3339 -22.1030 -22.1030 -22.0375 -22.0375 -7.1011 -7.1011 -6.8720 -6.8720 -6.5059 -6.5059 -6.1506 -6.1506 -6.0639 -6.0639 -5.8947 -5.8947 -5.5801 -5.5801 -5.4020 -5.4020 2.4790 2.4790 2.6973 2.6973 3.1501 3.1501 3.5915 3.5915 3.8479 3.8479 3.9399 3.9399 7.9899 7.9899 8.2400 8.2400 9.1510 9.1510 9.2850 9.2850 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 ( 16915 PWs) bands (ev): -40.3395 -40.3395 -40.3364 -40.3364 -22.0777 -22.0777 -22.0525 -22.0525 -7.1158 -7.1158 -7.0316 -7.0316 -6.4785 -6.4785 -6.3034 -6.3034 -5.9882 -5.9882 -5.8354 -5.8354 -5.4799 -5.4799 -5.4059 -5.4059 2.3710 2.3710 2.5771 2.5771 3.3494 3.3494 3.3855 3.3855 3.6012 3.6012 3.8194 3.8194 8.3063 8.3063 8.5367 8.5367 9.2944 9.2944 9.4208 9.4208 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 0.2033 ( 16929 PWs) bands (ev): -40.3395 -40.3395 -40.3364 -40.3364 -22.0776 -22.0776 -22.0525 -22.0525 -7.1741 -7.1741 -7.0657 -7.0657 -6.4477 -6.4477 -6.2952 -6.2952 -5.9306 -5.9306 -5.8136 -5.8136 -5.4748 -5.4748 -5.3869 -5.3869 2.1677 2.1677 2.4290 2.4290 3.3177 3.3177 3.4552 3.4552 3.6134 3.6134 3.8161 3.8161 8.2893 8.2893 8.5989 8.5989 9.4230 9.4230 9.6349 9.6350 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 ( 16939 PWs) bands (ev): -40.3413 -40.3413 -40.3347 -40.3347 -22.0938 -22.0938 -22.0404 -22.0404 -7.0301 -7.0301 -6.8785 -6.8785 -6.5464 -6.5464 -6.2324 -6.2324 -6.1158 -6.1158 -5.8058 -5.8058 -5.6084 -5.6084 -5.4681 -5.4681 2.7886 2.7886 2.8803 2.8803 2.9282 2.9282 3.3259 3.3259 3.7037 3.7037 3.9320 3.9320 7.8284 7.8284 8.3794 8.3794 9.0799 9.0799 9.3813 9.3813 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 0.2033 ( 16937 PWs) bands (ev): -40.3413 -40.3413 -40.3347 -40.3347 -22.0937 -22.0937 -22.0405 -22.0405 -7.0914 -7.0914 -6.9153 -6.9153 -6.5291 -6.5291 -6.1843 -6.1843 -6.0928 -6.0928 -5.8251 -5.8251 -5.5762 -5.5762 -5.4204 -5.4204 2.5506 2.5506 2.6754 2.6754 2.8808 2.8808 3.4529 3.4529 3.7560 3.7560 3.8796 3.8796 8.2125 8.2125 8.5491 8.5491 9.5770 9.5770 9.8010 9.8011 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 ( 16915 PWs) bands (ev): -40.3392 -40.3392 -40.3367 -40.3367 -22.0723 -22.0723 -22.0518 -22.0518 -7.0454 -7.0454 -6.9940 -6.9940 -6.4563 -6.4563 -6.2949 -6.2949 -6.0477 -6.0477 -5.8626 -5.8626 -5.5758 -5.5758 -5.5121 -5.5121 2.5291 2.5291 2.6203 2.6203 3.1463 3.1463 3.3925 3.3925 3.4636 3.4636 3.6822 3.6822 8.1534 8.1534 8.4659 8.4659 9.3843 9.3843 9.4117 9.4117 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 0.2033 ( 16904 PWs) bands (ev): -40.3392 -40.3392 -40.3367 -40.3367 -22.0722 -22.0722 -22.0519 -22.0519 -7.0935 -7.0935 -7.0268 -7.0268 -6.4694 -6.4694 -6.2869 -6.2869 -5.9953 -5.9953 -5.8265 -5.8265 -5.5526 -5.5526 -5.4857 -5.4857 2.3610 2.3610 2.4393 2.4393 3.1017 3.1017 3.3936 3.3936 3.5148 3.5148 3.6828 3.6828 8.4149 8.4149 8.6745 8.6745 9.8075 9.8075 10.0299 10.0299 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 ( 16877 PWs) bands (ev): -40.3384 -40.3384 -40.3374 -40.3374 -22.0610 -22.0610 -22.0532 -22.0532 -6.9540 -6.9540 -6.9448 -6.9448 -6.3445 -6.3445 -6.2157 -6.2157 -6.0908 -6.0908 -5.8858 -5.8858 -5.8643 -5.8643 -5.7265 -5.7265 2.6241 2.6241 2.6771 2.6771 3.0694 3.0694 3.3190 3.3190 3.3484 3.3484 3.4405 3.4405 8.1390 8.1390 8.6985 8.6985 8.8993 8.8993 9.0642 9.0642 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 0.2033 ( 16896 PWs) bands (ev): -40.3384 -40.3384 -40.3374 -40.3374 -22.0610 -22.0610 -22.0532 -22.0532 -6.9807 -6.9807 -6.9646 -6.9646 -6.4304 -6.4304 -6.2542 -6.2542 -6.0623 -6.0623 -5.8912 -5.8912 -5.7375 -5.7375 -5.6497 -5.6497 2.4833 2.4833 2.6273 2.6273 2.9042 2.9042 3.1867 3.1867 3.4142 3.4142 3.4515 3.4515 8.6080 8.6080 8.8759 8.8759 9.6593 9.6593 9.7294 9.7294 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 5.3296 ev ! total energy = -190.48791835 Ry Harris-Foulkes estimate = -190.48791836 Ry estimated scf accuracy < 6.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -38.61741687 Ry hartree contribution = 29.37680747 Ry xc contribution = -56.43638776 Ry ewald contribution = -124.81092120 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file RbLiS.save init_run : 1.60s CPU 1.72s WALL ( 1 calls) electrons : 24.93s CPU 26.16s WALL ( 1 calls) Called by init_run: wfcinit : 1.16s CPU 1.18s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 20.09s CPU 20.33s WALL ( 8 calls) sum_band : 3.76s CPU 4.24s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.06s CPU 0.06s WALL ( 9 calls) newd : 1.03s CPU 1.60s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.16s WALL ( 204 calls) cegterg : 18.12s CPU 18.31s WALL ( 96 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.42s WALL ( 96 calls) addusdens : 0.61s CPU 1.07s WALL ( 8 calls) Called by *egterg: h_psi : 14.01s CPU 14.17s WALL ( 442 calls) s_psi : 0.85s CPU 0.77s WALL ( 442 calls) g_psi : 0.05s CPU 0.04s WALL ( 334 calls) cdiaghg : 1.94s CPU 1.95s WALL ( 430 calls) cegterg:over : 0.67s CPU 0.68s WALL ( 334 calls) cegterg:upda : 0.64s CPU 0.70s WALL ( 334 calls) cegterg:last : 0.22s CPU 0.20s WALL ( 96 calls) cdiaghg:chol : 0.15s CPU 0.12s WALL ( 430 calls) cdiaghg:inve : 0.06s CPU 0.06s WALL ( 430 calls) cdiaghg:para : 0.11s CPU 0.12s WALL ( 860 calls) Called by h_psi: h_psi:vloc : 12.37s CPU 12.50s WALL ( 442 calls) h_psi:vnl : 1.57s CPU 1.61s WALL ( 442 calls) add_vuspsi : 0.74s CPU 0.80s WALL ( 442 calls) General routines calbec : 1.10s CPU 1.08s WALL ( 538 calls) fft : 0.16s CPU 0.16s WALL ( 167 calls) fftw : 13.67s CPU 13.89s WALL ( 56832 calls) Parallel routines fft_scatter : 4.03s CPU 4.16s WALL ( 56999 calls) PWSCF : 29.76s CPU 32.44s WALL This run was terminated on: 20:36:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=