Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:19 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 56 46 12 3076 2300 332 Max 57 47 13 3085 2323 341 Sum 2025 1685 465 110857 83343 12111 bravais-lattice index = 14 lattice parameter (alat) = 8.8742 a.u. unit-cell volume = 1124.9081 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 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)= 8.874153 celldm(2)= 1.000000 celldm(3)= 1.609668 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 1.609668 ) 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 0.621246 ) 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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) Na 9.00 22.98980 Na( 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 0.2070821), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.2070821), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.2070821), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.2070821), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.2070821), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.2070821), 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: 110857 G-vectors FFT dimensions: ( 54, 54, 81) Smooth grid: 83343 G-vectors FFT dimensions: ( 48, 48, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 608, 58) NL pseudopotentials 0.76 Mb ( 304, 164) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 3080) G-vector shells 0.01 Mb ( 1495) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.15 Mb ( 608, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 47.94165, renormalised to 48.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 60.7 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 6.6 secs total energy = -355.12515034 Ry Harris-Foulkes estimate = -355.51196678 Ry estimated scf accuracy < 0.53086769 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 3.7 total cpu time spent up to now is 9.5 secs total energy = -355.26714461 Ry Harris-Foulkes estimate = -355.48167650 Ry estimated scf accuracy < 0.43887655 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.14E-04, avg # of iterations = 2.2 total cpu time spent up to now is 12.0 secs total energy = -355.35822894 Ry Harris-Foulkes estimate = -355.36093006 Ry estimated scf accuracy < 0.00730731 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 5.2 total cpu time spent up to now is 15.5 secs total energy = -355.36028321 Ry Harris-Foulkes estimate = -355.36185784 Ry estimated scf accuracy < 0.00416202 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-06, avg # of iterations = 2.1 total cpu time spent up to now is 18.0 secs total energy = -355.36087974 Ry Harris-Foulkes estimate = -355.36091139 Ry estimated scf accuracy < 0.00007199 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-07, avg # of iterations = 3.2 total cpu time spent up to now is 20.8 secs total energy = -355.36090097 Ry Harris-Foulkes estimate = -355.36090215 Ry estimated scf accuracy < 0.00000342 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 2.3 total cpu time spent up to now is 23.6 secs total energy = -355.36090175 Ry Harris-Foulkes estimate = -355.36090277 Ry estimated scf accuracy < 0.00000208 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 2.0 total cpu time spent up to now is 26.1 secs total energy = -355.36090213 Ry Harris-Foulkes estimate = -355.36090212 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.01E-11, avg # of iterations = 3.0 total cpu time spent up to now is 29.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10441 PWs) bands (ev): -46.8230 -46.8230 -46.8164 -46.8164 -22.6072 -22.6072 -22.5553 -22.5553 -18.8967 -18.8967 -18.8674 -18.8674 -18.7275 -18.7275 -18.7081 -18.7081 -18.6990 -18.6990 -18.6705 -18.6705 -7.3945 -7.3945 -7.2734 -7.2734 -6.6049 -6.6049 -6.5875 -6.5875 -6.5040 -6.5040 -6.4379 -6.4379 -6.2782 -6.2782 -5.9010 -5.9010 2.4620 2.4620 3.2651 3.2651 3.3222 3.3222 3.3564 3.3564 3.5319 3.5319 3.5791 3.5791 6.0213 6.0213 7.3273 7.3273 8.2122 8.2122 9.0800 9.0800 9.6478 9.6478 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 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 0.2071 ( 10481 PWs) bands (ev): -46.8230 -46.8230 -46.8165 -46.8165 -22.6074 -22.6074 -22.5551 -22.5551 -18.8968 -18.8968 -18.8673 -18.8673 -18.7276 -18.7276 -18.7082 -18.7082 -18.6990 -18.6990 -18.6705 -18.6705 -7.3920 -7.3920 -7.3221 -7.3221 -6.7071 -6.7071 -6.5604 -6.5604 -6.5033 -6.5033 -6.2968 -6.2968 -6.2789 -6.2789 -5.8877 -5.8877 2.3451 2.3451 3.0430 3.0430 3.2125 3.2125 3.2637 3.2637 3.5755 3.5755 3.6367 3.6367 6.8357 6.8357 7.4689 7.4689 8.1192 8.1192 8.6908 8.6908 9.3091 9.3091 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 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 ( 10415 PWs) bands (ev): -46.8224 -46.8224 -46.8171 -46.8171 -22.6008 -22.6008 -22.5588 -22.5588 -18.8937 -18.8937 -18.8697 -18.8697 -18.7227 -18.7227 -18.7079 -18.7079 -18.7006 -18.7006 -18.6763 -18.6763 -7.4241 -7.4241 -7.3092 -7.3092 -6.7508 -6.7508 -6.5817 -6.5817 -6.5171 -6.5171 -6.3798 -6.3798 -6.1098 -6.1098 -5.8898 -5.8898 2.5863 2.5863 2.8677 2.8677 3.0793 3.0793 3.2861 3.2861 3.4530 3.4530 3.4991 3.4991 6.7715 6.7715 7.7951 7.7951 8.3286 8.3286 9.0363 9.0364 9.1357 9.1357 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 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 0.2071 ( 10426 PWs) bands (ev): -46.8224 -46.8224 -46.8171 -46.8171 -22.6010 -22.6010 -22.5587 -22.5587 -18.8937 -18.8937 -18.8697 -18.8697 -18.7227 -18.7227 -18.7079 -18.7079 -18.7006 -18.7006 -18.6763 -18.6763 -7.4402 -7.4402 -7.3343 -7.3343 -6.7795 -6.7795 -6.5994 -6.5994 -6.4659 -6.4659 -6.3765 -6.3765 -6.0581 -6.0581 -5.8757 -5.8757 2.4045 2.4045 2.6184 2.6184 3.2257 3.2257 3.2527 3.2527 3.4221 3.4221 3.5323 3.5323 7.3284 7.3284 7.8904 7.8904 8.3219 8.3219 8.9741 8.9741 9.3703 9.3703 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 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 ( 10413 PWs) bands (ev): -46.8207 -46.8207 -46.8187 -46.8187 -22.5856 -22.5856 -22.5695 -22.5695 -18.8858 -18.8858 -18.8765 -18.8765 -18.7096 -18.7096 -18.7066 -18.7066 -18.7040 -18.7040 -18.6914 -18.6914 -7.4560 -7.4560 -7.4056 -7.4056 -6.7803 -6.7803 -6.7020 -6.7020 -6.4267 -6.4267 -6.3491 -6.3491 -5.9358 -5.9358 -5.8731 -5.8731 2.4277 2.4277 2.4417 2.4417 3.0308 3.0308 3.2852 3.2852 3.3327 3.3327 3.3764 3.3764 8.0387 8.0387 8.0609 8.0609 8.3747 8.3747 8.8546 8.8546 8.9689 8.9689 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 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 0.2071 ( 10405 PWs) bands (ev): -46.8207 -46.8207 -46.8187 -46.8187 -22.5856 -22.5856 -22.5695 -22.5695 -18.8858 -18.8858 -18.8765 -18.8765 -18.7096 -18.7096 -18.7066 -18.7066 -18.7040 -18.7040 -18.6914 -18.6914 -7.4762 -7.4762 -7.4202 -7.4202 -6.7911 -6.7911 -6.7109 -6.7109 -6.4002 -6.4002 -6.3437 -6.3437 -5.9035 -5.9035 -5.8507 -5.8507 2.2268 2.2268 2.2798 2.2798 3.1467 3.1467 3.2556 3.2556 3.3568 3.3568 3.3965 3.3965 7.8905 7.8905 8.1738 8.1738 8.7173 8.7173 9.1128 9.1128 9.6521 9.6522 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 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 ( 10430 PWs) bands (ev): -46.8219 -46.8219 -46.8176 -46.8176 -22.5955 -22.5955 -22.5614 -22.5614 -18.8920 -18.8920 -18.8723 -18.8723 -18.7217 -18.7217 -18.7049 -18.7049 -18.7041 -18.7041 -18.6778 -18.6778 -7.4230 -7.4230 -7.3383 -7.3383 -6.7703 -6.7703 -6.5964 -6.5964 -6.5360 -6.5360 -6.3406 -6.3406 -6.0784 -6.0784 -5.8930 -5.8930 2.6113 2.6113 2.9265 2.9265 2.9729 2.9729 3.0008 3.0008 3.3571 3.3571 3.4544 3.4544 7.1608 7.1608 8.0912 8.0912 8.6969 8.6969 8.8244 8.8244 9.0849 9.0850 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 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 0.2071 ( 10415 PWs) bands (ev): -46.8218 -46.8218 -46.8176 -46.8176 -22.5956 -22.5956 -22.5613 -22.5613 -18.8920 -18.8920 -18.8723 -18.8723 -18.7217 -18.7217 -18.7048 -18.7048 -18.7041 -18.7041 -18.6778 -18.6778 -7.4390 -7.4390 -7.3572 -7.3572 -6.8009 -6.8009 -6.6171 -6.6171 -6.4856 -6.4856 -6.3407 -6.3407 -6.0256 -6.0256 -5.8781 -5.8781 2.4022 2.4022 2.6785 2.6785 2.9115 2.9115 3.1808 3.1808 3.4081 3.4081 3.4473 3.4473 7.6790 7.6790 8.1991 8.1991 8.6247 8.6247 9.1670 9.1670 9.5547 9.5547 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 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 ( 10422 PWs) bands (ev): -46.8205 -46.8205 -46.8189 -46.8189 -22.5827 -22.5827 -22.5697 -22.5697 -18.8868 -18.8868 -18.8791 -18.8791 -18.7187 -18.7187 -18.7126 -18.7126 -18.6944 -18.6944 -18.6840 -18.6840 -7.4269 -7.4269 -7.3950 -7.3950 -6.7726 -6.7726 -6.6564 -6.6564 -6.4706 -6.4706 -6.3443 -6.3443 -6.0042 -6.0042 -5.9274 -5.9274 2.4680 2.4680 2.5356 2.5356 3.0768 3.0768 3.1098 3.1098 3.2489 3.2489 3.3225 3.3225 7.8723 7.8723 8.0742 8.0742 8.2919 8.2919 8.6729 8.6729 9.6112 9.6113 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 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 0.2071 ( 10416 PWs) bands (ev): -46.8205 -46.8205 -46.8189 -46.8189 -22.5827 -22.5827 -22.5696 -22.5696 -18.8868 -18.8868 -18.8790 -18.8790 -18.7188 -18.7188 -18.7126 -18.7126 -18.6944 -18.6944 -18.6840 -18.6840 -7.4414 -7.4414 -7.4074 -7.4074 -6.7931 -6.7931 -6.6725 -6.6725 -6.4530 -6.4530 -6.3359 -6.3359 -5.9613 -5.9613 -5.9017 -5.9017 2.2975 2.2975 2.3791 2.3791 3.0492 3.0492 3.1776 3.1776 3.2660 3.2660 3.3269 3.3269 8.0699 8.0699 8.2721 8.2721 8.7789 8.7789 9.3369 9.3369 9.5284 9.5284 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 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 ( 10446 PWs) bands (ev): -46.8200 -46.8200 -46.8194 -46.8194 -22.5765 -22.5765 -22.5715 -22.5715 -18.8873 -18.8873 -18.8842 -18.8842 -18.7234 -18.7234 -18.7211 -18.7211 -18.6832 -18.6832 -18.6792 -18.6792 -7.3919 -7.3919 -7.3806 -7.3806 -6.7118 -6.7118 -6.5690 -6.5690 -6.5200 -6.5200 -6.3562 -6.3562 -6.1230 -6.1230 -6.0545 -6.0545 2.4855 2.4855 2.5720 2.5720 3.0216 3.0216 3.1297 3.1297 3.1828 3.1828 3.2259 3.2259 7.7546 7.7546 8.1141 8.1141 8.2172 8.2172 8.2299 8.2299 10.7192 10.7195 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 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 0.2071 ( 10399 PWs) bands (ev): -46.8200 -46.8200 -46.8194 -46.8194 -22.5765 -22.5765 -22.5715 -22.5715 -18.8873 -18.8873 -18.8842 -18.8842 -18.7233 -18.7233 -18.7210 -18.7210 -18.6831 -18.6831 -18.6791 -18.6791 -7.3987 -7.3987 -7.3886 -7.3886 -6.7407 -6.7407 -6.6103 -6.6103 -6.5059 -6.5059 -6.3632 -6.3632 -6.0624 -6.0624 -6.0080 -6.0080 2.3637 2.3637 2.5147 2.5147 2.9169 2.9169 3.0992 3.0992 3.1915 3.1915 3.2114 3.2114 8.2077 8.2077 8.4121 8.4121 8.7754 8.7754 8.9152 8.9152 9.9922 9.9922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.3470 ev ! total energy = -355.36090213 Ry Harris-Foulkes estimate = -355.36090214 Ry estimated scf accuracy < 7.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -208.89220398 Ry hartree contribution = 119.37845459 Ry xc contribution = -78.75657403 Ry ewald contribution = -187.09057871 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbNaS.save init_run : 1.24s CPU 1.34s WALL ( 1 calls) electrons : 25.11s CPU 25.38s WALL ( 1 calls) Called by init_run: wfcinit : 0.78s CPU 0.81s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 19.98s CPU 20.18s WALL ( 9 calls) sum_band : 4.01s CPU 4.05s WALL ( 9 calls) v_of_rho : 0.07s CPU 0.06s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 1.08s CPU 1.11s WALL ( 10 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.11s WALL ( 228 calls) cegterg : 18.56s CPU 18.74s WALL ( 108 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.49s WALL ( 108 calls) addusdens : 0.83s CPU 0.84s WALL ( 9 calls) Called by *egterg: h_psi : 13.22s CPU 13.35s WALL ( 465 calls) s_psi : 0.74s CPU 0.76s WALL ( 465 calls) g_psi : 0.03s CPU 0.04s WALL ( 345 calls) cdiaghg : 2.91s CPU 2.87s WALL ( 453 calls) cegterg:over : 0.68s CPU 0.73s WALL ( 345 calls) cegterg:upda : 0.64s CPU 0.66s WALL ( 345 calls) cegterg:last : 0.20s CPU 0.21s WALL ( 108 calls) cdiaghg:chol : 0.23s CPU 0.18s WALL ( 453 calls) cdiaghg:inve : 0.12s CPU 0.11s WALL ( 453 calls) cdiaghg:para : 0.17s CPU 0.17s WALL ( 906 calls) Called by h_psi: h_psi:vloc : 11.51s CPU 11.62s WALL ( 465 calls) h_psi:vnl : 1.66s CPU 1.68s WALL ( 465 calls) add_vuspsi : 0.88s CPU 0.84s WALL ( 465 calls) General routines calbec : 1.06s CPU 1.12s WALL ( 573 calls) fft : 0.14s CPU 0.12s WALL ( 294 calls) ffts : 0.02s CPU 0.02s WALL ( 76 calls) fftw : 12.86s CPU 12.95s WALL ( 80608 calls) interpolate : 0.04s CPU 0.06s WALL ( 76 calls) Parallel routines fft_scatter : 4.48s CPU 4.45s WALL ( 80978 calls) PWSCF : 29.54s CPU 30.66s WALL This run was terminated on: 20:54:50 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=