Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:24:42 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 31 17 4 1875 785 110 Max 32 18 5 1886 802 123 Sum 2241 1265 357 135315 57147 8495 bravais-lattice index = 14 lattice parameter (alat) = 9.3094 a.u. unit-cell volume = 1356.8465 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 9.309357 celldm(2)= 1.000000 celldm(3)= 1.681790 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 1.681790 ) 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 0.594605 ) PseudoPot. # 1 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 PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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 Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 1.00) Cu 11.00 63.54600 Cu( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8408948 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8408948 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8408948 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8408948 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8408948 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8408948 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8408948 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8408948 ) 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 0.1982016), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1982016), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1982016), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1982016), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1982016), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1982016), 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: 135315 G-vectors FFT dimensions: ( 54, 54, 96) Smooth grid: 57147 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 206, 68) NL pseudopotentials 0.30 Mb ( 103, 192) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1879) G-vector shells 0.01 Mb ( 938) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.85 Mb ( 206, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 55.95368, renormalised to 56.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 53.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 8.7 secs total energy = -412.37188504 Ry Harris-Foulkes estimate = -414.08173272 Ry estimated scf accuracy < 2.18829555 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 3.9 total cpu time spent up to now is 11.8 secs total energy = -412.54259704 Ry Harris-Foulkes estimate = -414.26494451 Ry estimated scf accuracy < 3.61766696 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.91E-03, avg # of iterations = 3.1 total cpu time spent up to now is 14.4 secs total energy = -413.22593396 Ry Harris-Foulkes estimate = -413.46940599 Ry estimated scf accuracy < 0.71373446 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-03, avg # of iterations = 2.1 total cpu time spent up to now is 16.6 secs total energy = -413.37107265 Ry Harris-Foulkes estimate = -413.39341842 Ry estimated scf accuracy < 0.07060100 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 4.8 total cpu time spent up to now is 19.5 secs total energy = -413.38022702 Ry Harris-Foulkes estimate = -413.38084085 Ry estimated scf accuracy < 0.00170698 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-06, avg # of iterations = 5.8 total cpu time spent up to now is 22.9 secs total energy = -413.38067357 Ry Harris-Foulkes estimate = -413.38073946 Ry estimated scf accuracy < 0.00023582 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-07, avg # of iterations = 2.0 total cpu time spent up to now is 25.1 secs total energy = -413.38069931 Ry Harris-Foulkes estimate = -413.38070081 Ry estimated scf accuracy < 0.00000636 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 3.5 total cpu time spent up to now is 27.8 secs total energy = -413.38070140 Ry Harris-Foulkes estimate = -413.38070145 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.0 secs total energy = -413.38070143 Ry Harris-Foulkes estimate = -413.38070144 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-11, avg # of iterations = 2.8 total cpu time spent up to now is 32.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7141 PWs) bands (ev): -23.4814 -23.4814 -23.4624 -23.4624 -10.5394 -10.5394 -10.4525 -10.4525 -8.1562 -8.1562 -8.1525 -8.1525 -7.3238 -7.3238 -7.3201 -7.3201 -7.2573 -7.2573 -7.2320 -7.2320 -2.1546 -2.1546 -2.0294 -2.0294 -1.7853 -1.7853 -1.7818 -1.7818 0.0929 0.0929 0.4457 0.4457 0.4610 0.4610 0.6044 0.6044 0.9033 0.9033 0.9097 0.9097 0.9932 0.9932 1.0109 1.0109 1.2803 1.2803 1.3792 1.3792 1.4061 1.4061 1.5824 1.5824 1.5860 1.5860 2.0187 2.0187 6.5479 6.5479 7.0771 7.0771 7.3739 7.3739 7.7309 7.7309 8.2051 8.2051 8.6051 8.6051 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1982 ( 7122 PWs) bands (ev): -23.4767 -23.4767 -23.4672 -23.4672 -10.5172 -10.5172 -10.4737 -10.4737 -8.1543 -8.1543 -8.1524 -8.1524 -7.3097 -7.3097 -7.2989 -7.2989 -7.2751 -7.2751 -7.2562 -7.2562 -2.1259 -2.1259 -2.0634 -2.0634 -1.7835 -1.7835 -1.7817 -1.7817 0.1782 0.1782 0.4056 0.4056 0.4533 0.4533 0.4586 0.4586 0.9123 0.9123 0.9139 0.9139 0.9986 0.9986 1.0078 1.0078 1.3874 1.3874 1.4010 1.4010 1.5133 1.5133 1.5836 1.5836 1.5952 1.5952 1.8761 1.8761 6.7162 6.7162 7.1792 7.1792 7.5782 7.5782 7.5801 7.5801 8.3362 8.3362 8.5011 8.5011 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 7136 PWs) bands (ev): -23.4806 -23.4806 -23.4617 -23.4617 -10.5226 -10.5226 -10.4458 -10.4458 -8.1825 -8.1825 -8.1372 -8.1372 -7.3646 -7.3646 -7.2970 -7.2970 -7.2712 -7.2712 -7.2231 -7.2231 -3.0544 -3.0544 -2.0782 -2.0782 -1.7841 -1.7841 -0.6361 -0.6361 -0.0355 -0.0355 0.0866 0.0866 0.3673 0.3673 0.4592 0.4592 0.9061 0.9061 0.9976 0.9976 1.3087 1.3087 1.3309 1.3309 1.4152 1.4152 1.4980 1.4980 1.5750 1.5750 1.5943 1.5943 1.6001 1.6001 2.0158 2.0158 6.2305 6.2305 6.7762 6.7762 7.2201 7.2201 7.4234 7.4234 7.8329 7.8329 8.1689 8.1689 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.1982 ( 7125 PWs) bands (ev): -23.4759 -23.4759 -23.4665 -23.4665 -10.5079 -10.5079 -10.4592 -10.4592 -8.1815 -8.1815 -8.1359 -8.1359 -7.3432 -7.3432 -7.3045 -7.3045 -7.2690 -7.2690 -7.2473 -7.2473 -3.0526 -3.0526 -2.0805 -2.0805 -1.7835 -1.7835 -0.6399 -0.6399 -0.0253 -0.0253 0.0880 0.0880 0.3673 0.3673 0.4226 0.4226 0.9076 0.9076 0.9991 0.9991 1.3204 1.3204 1.3616 1.3616 1.4086 1.4086 1.5474 1.5474 1.5742 1.5742 1.5934 1.5934 1.6481 1.6481 1.9095 1.9095 6.4266 6.4266 6.9616 6.9616 7.1617 7.1617 7.3070 7.3070 7.6669 7.6669 8.2383 8.2383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 7142 PWs) bands (ev): -23.4792 -23.4792 -23.4606 -23.4606 -10.5113 -10.5113 -10.4179 -10.4179 -8.2073 -8.2073 -8.1277 -8.1277 -7.3984 -7.3984 -7.2967 -7.2967 -7.2858 -7.2858 -7.2148 -7.2148 -3.6816 -3.6816 -2.0571 -2.0571 -1.7851 -1.7851 -0.2486 -0.2486 -0.1905 -0.1905 0.1942 0.1942 0.4497 0.4497 0.5069 0.5069 0.9012 0.9012 0.9919 0.9919 1.3418 1.3418 1.3613 1.3613 1.4617 1.4617 1.5793 1.5793 1.6277 1.6277 1.9906 1.9906 2.1524 2.1524 2.2222 2.2222 5.4974 5.4974 6.1251 6.1251 6.2126 6.2126 7.5671 7.5671 7.9911 7.9911 8.1426 8.1429 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1982 ( 7134 PWs) bands (ev): -23.4746 -23.4746 -23.4653 -23.4653 -10.5098 -10.5098 -10.4175 -10.4175 -8.2083 -8.2083 -8.1242 -8.1242 -7.3810 -7.3810 -7.3174 -7.3174 -7.2647 -7.2647 -7.2415 -7.2415 -3.6810 -3.6810 -2.0577 -2.0577 -1.7850 -1.7850 -0.2736 -0.2736 -0.1935 -0.1935 0.2774 0.2774 0.4025 0.4025 0.4988 0.4988 0.9015 0.9015 0.9933 0.9933 1.3528 1.3528 1.3978 1.3978 1.4964 1.4964 1.5890 1.5890 1.6291 1.6291 1.8557 1.8557 2.1579 2.1579 2.2334 2.2334 5.6755 5.6755 6.0758 6.0758 6.4014 6.4014 7.4492 7.4492 7.9520 7.9520 7.9676 7.9676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 7142 PWs) bands (ev): -23.4798 -23.4798 -23.4610 -23.4610 -10.4998 -10.4998 -10.4449 -10.4449 -8.2045 -8.2045 -8.1257 -8.1257 -7.3911 -7.3911 -7.2881 -7.2881 -7.2820 -7.2820 -7.2160 -7.2160 -3.0879 -3.0879 -3.0103 -3.0103 -0.6591 -0.6591 -0.5968 -0.5968 -0.0395 -0.0395 -0.0211 -0.0211 0.0994 0.0994 0.1788 0.1788 1.2682 1.2682 1.3114 1.3114 1.3607 1.3607 1.4537 1.4537 1.4978 1.4978 1.5742 1.5742 1.6002 1.6002 1.6149 1.6149 1.6406 1.6406 2.0101 2.0101 5.9221 5.9221 6.3632 6.3632 6.4244 6.4244 7.6540 7.6540 7.7796 7.7796 8.0734 8.0734 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1982 ( 7144 PWs) bands (ev): -23.4751 -23.4751 -23.4657 -23.4657 -10.4857 -10.4857 -10.4577 -10.4577 -8.1920 -8.1920 -8.1359 -8.1359 -7.3626 -7.3626 -7.3041 -7.3041 -7.2806 -7.2806 -7.2385 -7.2385 -3.0681 -3.0681 -3.0292 -3.0292 -0.6464 -0.6464 -0.6155 -0.6155 -0.0249 -0.0249 -0.0136 -0.0136 0.1061 0.1061 0.1525 0.1525 1.2914 1.2914 1.3185 1.3185 1.3473 1.3473 1.4554 1.4554 1.5031 1.5031 1.5698 1.5698 1.5993 1.5993 1.6072 1.6072 1.7220 1.7220 1.9127 1.9127 6.1791 6.1791 6.3814 6.3814 6.4942 6.4942 7.0223 7.0223 8.0249 8.0249 8.2966 8.2966 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 7146 PWs) bands (ev): -23.4784 -23.4784 -23.4599 -23.4599 -10.4827 -10.4827 -10.4225 -10.4225 -8.2311 -8.2311 -8.1135 -8.1135 -7.4231 -7.4231 -7.3085 -7.3085 -7.2748 -7.2748 -7.2074 -7.2074 -3.6835 -3.6835 -3.0401 -3.0401 -0.6126 -0.6126 -0.2762 -0.2762 -0.1973 -0.1973 0.0015 0.0015 0.1428 0.1428 0.4040 0.4040 1.3066 1.3066 1.3522 1.3522 1.3898 1.3898 1.4888 1.4888 1.5756 1.5756 1.5923 1.5923 1.6315 1.6315 1.9761 1.9761 2.1543 2.1543 2.2273 2.2273 5.2397 5.2397 5.5247 5.5247 5.7498 5.7498 7.5815 7.5815 7.9383 7.9383 8.1144 8.1144 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1982 ( 7162 PWs) bands (ev): -23.4738 -23.4738 -23.4645 -23.4645 -10.4812 -10.4812 -10.4228 -10.4228 -8.2116 -8.2116 -8.1310 -8.1310 -7.3908 -7.3908 -7.3168 -7.3168 -7.2787 -7.2787 -7.2365 -7.2365 -3.6814 -3.6814 -3.0424 -3.0424 -0.6132 -0.6132 -0.2597 -0.2597 -0.2135 -0.2135 0.0249 0.0249 0.1371 0.1371 0.3967 0.3967 1.3238 1.3238 1.3584 1.3584 1.3897 1.3897 1.5002 1.5002 1.5847 1.5847 1.6001 1.6001 1.6593 1.6593 1.8505 1.8505 2.1524 2.1524 2.2374 2.2374 5.4569 5.4569 5.5916 5.5916 5.8035 5.8035 6.9110 6.9110 8.2069 8.2069 8.4312 8.4312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 7142 PWs) bands (ev): -23.4771 -23.4771 -23.4588 -23.4588 -10.4394 -10.4394 -10.4261 -10.4261 -8.2603 -8.2603 -8.0967 -8.0967 -7.4542 -7.4542 -7.3341 -7.3341 -7.2599 -7.2599 -7.1973 -7.1973 -3.7364 -3.7364 -3.6239 -3.6239 -0.4215 -0.4215 -0.1559 -0.1559 -0.1367 -0.1367 -0.1231 -0.1231 0.4102 0.4102 0.4279 0.4279 1.3212 1.3212 1.3902 1.3902 1.4583 1.4583 1.6113 1.6113 1.6161 1.6161 1.8856 1.8856 2.0736 2.0736 2.1808 2.1808 2.2335 2.2335 2.2679 2.2679 4.6859 4.6859 4.8854 4.8854 4.9058 4.9058 7.2073 7.2073 8.3264 8.3264 8.5378 8.5378 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1982 ( 7179 PWs) bands (ev): -23.4725 -23.4725 -23.4634 -23.4634 -10.4363 -10.4363 -10.4286 -10.4286 -8.2208 -8.2208 -8.1359 -8.1359 -7.4068 -7.4068 -7.3290 -7.3290 -7.2758 -7.2758 -7.2420 -7.2420 -3.7086 -3.7086 -3.6524 -3.6524 -0.3474 -0.3474 -0.2153 -0.2153 -0.1354 -0.1354 -0.1240 -0.1240 0.4139 0.4139 0.4227 0.4227 1.3574 1.3574 1.3850 1.3850 1.5156 1.5156 1.6127 1.6127 1.6142 1.6142 1.7316 1.7316 2.0939 2.0939 2.1611 2.1611 2.2379 2.2379 2.2655 2.2655 4.8765 4.8765 4.9035 4.9035 5.1938 5.1938 6.2849 6.2849 8.8521 8.8521 9.1276 9.1276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.0304 ev ! total energy = -413.38070144 Ry Harris-Foulkes estimate = -413.38070144 Ry estimated scf accuracy < 1.2E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -215.81306910 Ry hartree contribution = 145.86308558 Ry xc contribution = -146.07469151 Ry ewald contribution = -197.35602640 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file RbCuC2.save init_run : 1.24s CPU 1.36s WALL ( 1 calls) electrons : 25.62s CPU 26.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.91s CPU 0.95s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 21.16s CPU 21.59s WALL ( 10 calls) sum_band : 3.52s CPU 3.61s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.06s WALL ( 11 calls) newd : 0.88s CPU 0.90s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 252 calls) cegterg : 20.56s CPU 20.93s WALL ( 120 calls) Called by sum_band: sum_band:bec : 0.59s CPU 0.58s WALL ( 120 calls) addusdens : 0.54s CPU 0.54s WALL ( 10 calls) Called by *egterg: h_psi : 12.32s CPU 12.65s WALL ( 519 calls) s_psi : 1.35s CPU 1.34s WALL ( 519 calls) g_psi : 0.01s CPU 0.02s WALL ( 387 calls) cdiaghg : 5.88s CPU 5.99s WALL ( 507 calls) cegterg:over : 0.70s CPU 0.68s WALL ( 387 calls) cegterg:upda : 0.47s CPU 0.42s WALL ( 387 calls) cegterg:last : 0.19s CPU 0.16s WALL ( 120 calls) cdiaghg:chol : 0.25s CPU 0.27s WALL ( 507 calls) cdiaghg:inve : 0.20s CPU 0.17s WALL ( 507 calls) cdiaghg:para : 0.31s CPU 0.33s WALL ( 1014 calls) Called by h_psi: h_psi:vloc : 10.68s CPU 10.98s WALL ( 519 calls) h_psi:vnl : 1.62s CPU 1.64s WALL ( 519 calls) add_vuspsi : 0.85s CPU 0.84s WALL ( 519 calls) General routines calbec : 1.02s CPU 1.07s WALL ( 639 calls) fft : 0.13s CPU 0.15s WALL ( 325 calls) ffts : 0.03s CPU 0.02s WALL ( 84 calls) fftw : 12.08s CPU 12.40s WALL ( 105612 calls) interpolate : 0.05s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 8.39s CPU 8.66s WALL ( 106021 calls) PWSCF : 30.32s CPU 35.16s WALL This run was terminated on: 4:25:17 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=