Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:47:57 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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 56 15 3402 3402 485 Max 57 57 16 3409 3409 494 Sum 2025 2025 553 122539 122539 17583 bravais-lattice index = 14 lattice parameter (alat) = 8.9142 a.u. unit-cell volume = 1268.8686 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 8.914215 celldm(2)= 1.000000 celldm(3)= 1.791296 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 1.791296 ) 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 0.558255 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 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 0.1860850), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0533333 k( 4) = ( 0.0000000 0.2000000 0.1860850), wk = 0.1066667 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0533333 k( 6) = ( 0.0000000 0.4000000 0.1860850), wk = 0.1066667 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0533333 k( 8) = ( 0.2000000 0.2000000 0.1860850), wk = 0.1066667 k( 9) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.1066667 k( 10) = ( 0.2000000 0.4000000 0.1860850), wk = 0.2133333 k( 11) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0533333 k( 12) = ( 0.4000000 0.4000000 0.1860850), 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: 122539 G-vectors FFT dimensions: ( 54, 54, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 862, 70) NL pseudopotentials 1.34 Mb ( 431, 204) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.03 Mb ( 3409) G-vector shells 0.01 Mb ( 1580) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.68 Mb ( 862, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.44 Mb ( 204, 2, 70) Arrays for rho mixing 1.07 Mb ( 8748, 8) Initial potential from superposition of free atoms starting charge 57.95209, renormalised to 58.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 64.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 8.9 secs total energy = -567.46822311 Ry Harris-Foulkes estimate = -567.90719144 Ry estimated scf accuracy < 0.60260166 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 3.8 total cpu time spent up to now is 14.5 secs total energy = -567.07580560 Ry Harris-Foulkes estimate = -568.02136883 Ry estimated scf accuracy < 3.06099802 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 5.2 total cpu time spent up to now is 20.2 secs total energy = -566.77203282 Ry Harris-Foulkes estimate = -568.39329393 Ry estimated scf accuracy < 15.98896133 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 4.9 total cpu time spent up to now is 25.4 secs total energy = -567.72224326 Ry Harris-Foulkes estimate = -567.73840832 Ry estimated scf accuracy < 0.05093332 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.78E-05, avg # of iterations = 3.0 total cpu time spent up to now is 29.6 secs total energy = -567.72635336 Ry Harris-Foulkes estimate = -567.72827109 Ry estimated scf accuracy < 0.01249433 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-05, avg # of iterations = 2.2 total cpu time spent up to now is 33.3 secs total energy = -567.72675196 Ry Harris-Foulkes estimate = -567.72744790 Ry estimated scf accuracy < 0.00502760 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.67E-06, avg # of iterations = 2.5 total cpu time spent up to now is 37.1 secs total energy = -567.72710773 Ry Harris-Foulkes estimate = -567.72722451 Ry estimated scf accuracy < 0.00143965 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 4.2 total cpu time spent up to now is 41.5 secs total energy = -567.72724806 Ry Harris-Foulkes estimate = -567.72724638 Ry estimated scf accuracy < 0.00022854 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 2.7 total cpu time spent up to now is 45.5 secs total energy = -567.72727035 Ry Harris-Foulkes estimate = -567.72727005 Ry estimated scf accuracy < 0.00000561 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-09, avg # of iterations = 4.5 total cpu time spent up to now is 50.6 secs total energy = -567.72727272 Ry Harris-Foulkes estimate = -567.72727231 Ry estimated scf accuracy < 0.00000108 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 2.8 total cpu time spent up to now is 54.9 secs total energy = -567.72727295 Ry Harris-Foulkes estimate = -567.72727299 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-10, avg # of iterations = 2.2 total cpu time spent up to now is 59.1 secs total energy = -567.72727297 Ry Harris-Foulkes estimate = -567.72727297 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-11, avg # of iterations = 2.2 total cpu time spent up to now is 63.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15285 PWs) bands (ev): -71.5900 -71.5900 -71.5883 -71.5883 -41.3776 -41.3776 -41.3677 -41.3677 -40.2378 -40.2378 -40.2215 -40.2215 -40.0896 -40.0896 -40.0879 -40.0879 -21.2232 -21.2232 -21.1851 -21.1851 -6.0122 -6.0122 -5.8677 -5.8677 -5.1710 -5.1710 -5.1527 -5.1527 -5.0085 -5.0085 -4.9813 -4.9813 -2.7723 -2.7723 -1.9535 -1.9535 3.2876 3.2876 4.2945 4.2945 4.7034 4.7034 4.8502 4.8502 4.9149 4.9149 5.1995 5.1995 5.6067 5.6067 6.3244 6.3244 6.5977 6.5977 6.7862 6.7862 6.9295 6.9295 6.9921 6.9921 7.1685 7.1685 7.3047 7.3047 7.7852 7.7852 8.4620 8.4620 8.6247 8.6247 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 0.7802 0.7802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1861 ( 15326 PWs) bands (ev): -71.5916 -71.5916 -71.5894 -71.5894 -41.3776 -41.3776 -41.3678 -41.3678 -40.2378 -40.2378 -40.2215 -40.2215 -40.0897 -40.0897 -40.0879 -40.0879 -21.2231 -21.2231 -21.1852 -21.1852 -6.0085 -6.0085 -5.8746 -5.8746 -5.1588 -5.1588 -5.1525 -5.1525 -5.0325 -5.0325 -4.9814 -4.9814 -2.6652 -2.6652 -2.0404 -2.0404 3.3558 3.3558 4.0425 4.0425 4.6926 4.6926 4.8638 4.8638 4.8946 4.8946 5.1739 5.1739 5.5987 5.5987 6.3563 6.3563 6.6033 6.6033 6.7795 6.7795 6.9162 6.9162 6.9782 6.9782 7.0299 7.0299 7.1810 7.1810 8.4285 8.4285 8.4599 8.4599 8.7001 8.7001 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 0.7025 0.7025 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 15311 PWs) bands (ev): -71.5905 -71.5905 -71.5893 -71.5893 -41.3767 -41.3767 -41.3687 -41.3687 -40.2363 -40.2363 -40.2231 -40.2231 -40.0895 -40.0895 -40.0881 -40.0881 -21.2181 -21.2181 -21.1873 -21.1873 -6.0163 -6.0163 -5.9004 -5.9004 -5.1983 -5.1983 -5.1502 -5.1502 -5.0363 -5.0363 -4.9835 -4.9835 -2.5928 -2.5928 -1.9186 -1.9186 3.5034 3.5034 4.0980 4.0980 4.3731 4.3731 4.6975 4.6975 4.8074 4.8074 5.0236 5.0236 5.7050 5.7050 6.3947 6.3947 6.5737 6.5737 6.6389 6.6389 6.6849 6.6849 6.7513 6.7513 7.3881 7.3881 7.4211 7.4211 7.4850 7.4850 8.3506 8.3506 8.7890 8.7890 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 0.9540 0.9540 0.1471 0.1471 0.0058 0.0058 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 0.1861 ( 15348 PWs) bands (ev): -71.5919 -71.5919 -71.5902 -71.5902 -41.3767 -41.3767 -41.3687 -41.3687 -40.2362 -40.2362 -40.2232 -40.2232 -40.0896 -40.0896 -40.0881 -40.0881 -21.2181 -21.2181 -21.1874 -21.1874 -6.0150 -6.0150 -5.9054 -5.9054 -5.2017 -5.2017 -5.1465 -5.1465 -5.0346 -5.0346 -4.9904 -4.9904 -2.5159 -2.5159 -1.9743 -1.9743 3.4820 3.4820 3.8585 3.8585 4.4975 4.4975 4.6809 4.6809 4.8121 4.8121 5.0038 5.0038 5.6991 5.6991 6.4084 6.4084 6.5635 6.5635 6.6546 6.6546 6.7040 6.7040 6.7513 6.7513 7.2698 7.2698 7.3893 7.3893 7.6955 7.6955 8.3559 8.3559 8.8265 8.8265 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 0.9778 0.9778 0.0513 0.0513 0.0014 0.0014 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 ( 15360 PWs) bands (ev): -71.5918 -71.5918 -71.5908 -71.5908 -41.3743 -41.3743 -41.3713 -41.3713 -40.2323 -40.2323 -40.2273 -40.2273 -40.0891 -40.0891 -40.0886 -40.0886 -21.2063 -21.2063 -21.1946 -21.1946 -6.0143 -6.0143 -5.9704 -5.9704 -5.2248 -5.2248 -5.1833 -5.1833 -5.0370 -5.0370 -4.9895 -4.9895 -2.2127 -2.2127 -1.9434 -1.9434 3.4624 3.4624 3.4842 3.4842 4.3964 4.3964 4.7062 4.7062 4.8605 4.8605 4.9147 4.9147 5.9887 5.9887 6.2494 6.2494 6.3466 6.3466 6.3994 6.3994 6.5048 6.5048 6.5178 6.5178 7.1141 7.1141 7.2528 7.2528 7.7207 7.7207 8.0054 8.0054 9.2093 9.2093 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 0.9997 0.9997 0.9992 0.9992 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 0.1861 ( 15330 PWs) bands (ev): -71.5907 -71.5907 -71.5900 -71.5900 -41.3742 -41.3742 -41.3712 -41.3712 -40.2323 -40.2323 -40.2273 -40.2273 -40.0891 -40.0891 -40.0886 -40.0886 -21.2063 -21.2063 -21.1946 -21.1946 -6.0158 -6.0158 -5.9729 -5.9729 -5.2288 -5.2288 -5.1869 -5.1869 -5.0288 -5.0288 -4.9887 -4.9887 -2.1821 -2.1821 -1.9486 -1.9486 3.3048 3.3048 3.3636 3.3636 4.5518 4.5518 4.7181 4.7181 4.8631 4.8631 4.9192 4.9192 5.9943 5.9943 6.3038 6.3038 6.3709 6.3709 6.4093 6.4093 6.4869 6.4869 6.5048 6.5048 7.3114 7.3114 7.5453 7.5453 7.6694 7.6694 7.9819 7.9819 8.4978 8.4978 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 0.9999 0.9999 0.9997 0.9997 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 ( 15332 PWs) bands (ev): -71.5910 -71.5910 -71.5901 -71.5901 -41.3759 -41.3759 -41.3695 -41.3695 -40.2351 -40.2351 -40.2245 -40.2245 -40.0894 -40.0894 -40.0882 -40.0882 -21.2138 -21.2138 -21.1889 -21.1889 -6.0161 -6.0161 -5.9251 -5.9251 -5.2131 -5.2131 -5.1498 -5.1498 -5.0697 -5.0697 -4.9783 -4.9783 -2.4552 -2.4552 -1.8937 -1.8937 3.5683 3.5683 4.0659 4.0659 4.2385 4.2385 4.4386 4.4386 4.7744 4.7744 5.0117 5.0117 5.7543 5.7543 6.3795 6.3795 6.4240 6.4240 6.5076 6.5076 6.5992 6.5992 6.6668 6.6668 7.3438 7.3438 7.4326 7.4326 7.5151 7.5151 7.6132 7.6132 9.1194 9.1194 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 0.9996 0.9996 0.7613 0.7613 0.0216 0.0216 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 0.1861 ( 15323 PWs) bands (ev): -71.5908 -71.5908 -71.5897 -71.5897 -41.3759 -41.3759 -41.3695 -41.3695 -40.2350 -40.2350 -40.2245 -40.2245 -40.0894 -40.0894 -40.0882 -40.0882 -21.2138 -21.2138 -21.1889 -21.1889 -6.0156 -6.0156 -5.9286 -5.9286 -5.2194 -5.2194 -5.1484 -5.1484 -5.0637 -5.0637 -4.9826 -4.9826 -2.3924 -2.3924 -1.9348 -1.9348 3.4863 3.4863 3.9789 3.9789 4.1448 4.1448 4.4963 4.4963 4.7974 4.7974 5.0271 5.0271 5.7623 5.7623 6.4212 6.4212 6.4525 6.4525 6.5335 6.5335 6.5976 6.5976 6.6715 6.6715 7.3148 7.3148 7.3545 7.3545 7.5317 7.5317 7.8532 7.8532 8.9275 8.9275 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 0.9975 0.9975 0.7822 0.7822 0.0154 0.0154 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 ( 15350 PWs) bands (ev): -71.5913 -71.5913 -71.5905 -71.5905 -41.3740 -41.3740 -41.3716 -41.3716 -40.2319 -40.2319 -40.2279 -40.2279 -40.0890 -40.0890 -40.0886 -40.0886 -21.2039 -21.2039 -21.1943 -21.1943 -6.0112 -6.0112 -5.9777 -5.9777 -5.2410 -5.2410 -5.1585 -5.1585 -5.0765 -5.0765 -4.9880 -4.9880 -2.1517 -2.1517 -1.9248 -1.9248 3.3680 3.3680 3.4627 3.4627 4.4884 4.4884 4.6584 4.6584 4.7698 4.7698 4.9520 4.9520 5.9340 5.9340 6.0788 6.0788 6.3231 6.3231 6.3538 6.3538 6.4748 6.4748 6.5917 6.5917 7.0420 7.0420 7.1110 7.1110 7.5683 7.5683 7.6573 7.6573 9.0255 9.0255 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 1.0000 1.0000 0.8468 0.8468 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 0.1861 ( 15325 PWs) bands (ev): -71.5902 -71.5902 -71.5900 -71.5900 -41.3740 -41.3740 -41.3716 -41.3716 -40.2319 -40.2319 -40.2278 -40.2278 -40.0890 -40.0890 -40.0886 -40.0886 -21.2038 -21.2038 -21.1943 -21.1943 -6.0120 -6.0120 -5.9792 -5.9792 -5.2448 -5.2448 -5.1615 -5.1615 -5.0721 -5.0721 -4.9868 -4.9868 -2.1199 -2.1199 -1.9310 -1.9310 3.2606 3.2606 3.3712 3.3712 4.4533 4.4533 4.7160 4.7160 4.7813 4.7813 4.9812 4.9812 5.9429 5.9429 6.1435 6.1435 6.3447 6.3447 6.3684 6.3684 6.4811 6.4811 6.5894 6.5894 7.1349 7.1349 7.1975 7.1975 7.5507 7.5507 7.7138 7.7138 8.7014 8.7014 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 0.9999 0.9999 0.8672 0.8672 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 ( 15312 PWs) bands (ev): -71.5898 -71.5898 -71.5895 -71.5895 -41.3733 -41.3733 -41.3724 -41.3724 -40.2307 -40.2307 -40.2292 -40.2292 -40.0888 -40.0888 -40.0886 -40.0886 -21.1987 -21.1987 -21.1950 -21.1950 -6.0082 -6.0082 -5.9964 -5.9964 -5.2370 -5.2370 -5.1702 -5.1702 -5.0796 -5.0796 -5.0116 -5.0116 -2.0165 -2.0165 -1.9238 -1.9238 3.1564 3.1564 3.2234 3.2234 4.5880 4.5880 4.7143 4.7143 4.9199 4.9199 5.0260 5.0260 5.9469 5.9469 5.9800 5.9800 6.1194 6.1194 6.1595 6.1595 6.5170 6.5170 6.7001 6.7001 6.7662 6.7662 6.8954 6.8954 7.3753 7.3753 7.4638 7.4638 8.7550 8.7550 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 0.9993 0.9993 0.0019 0.0019 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 0.1861 ( 15311 PWs) bands (ev): -71.5898 -71.5898 -71.5894 -71.5894 -41.3733 -41.3733 -41.3724 -41.3724 -40.2307 -40.2307 -40.2292 -40.2292 -40.0888 -40.0888 -40.0886 -40.0886 -21.1987 -21.1987 -21.1951 -21.1951 -6.0083 -6.0083 -5.9967 -5.9967 -5.2389 -5.2389 -5.1686 -5.1686 -5.0828 -5.0828 -5.0123 -5.0123 -1.9941 -1.9941 -1.9218 -1.9218 3.0997 3.0997 3.2043 3.2043 4.5019 4.5019 4.7522 4.7522 4.8589 4.8589 4.9915 4.9915 5.9554 5.9554 6.0707 6.0707 6.1176 6.1176 6.1863 6.1863 6.5211 6.5211 6.7014 6.7014 6.7814 6.7814 6.9055 6.9055 7.3778 7.3778 7.4636 7.4636 8.9114 8.9114 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 0.9990 0.9990 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6149 ev ! total energy = -567.72727297 Ry Harris-Foulkes estimate = -567.72727297 Ry estimated scf accuracy < 3.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -440.41629443 Ry hartree contribution = 234.58004629 Ry xc contribution = -108.34628527 Ry ewald contribution = -253.54408655 Ry smearing contrib. (-TS) = -0.00065301 Ry convergence has been achieved in 13 iterations Writing output data file RbMnSb.save init_run : 1.80s CPU 1.88s WALL ( 1 calls) electrons : 58.52s CPU 59.95s WALL ( 1 calls) Called by init_run: wfcinit : 1.41s CPU 1.43s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 48.34s CPU 48.78s WALL ( 13 calls) sum_band : 8.36s CPU 8.39s WALL ( 13 calls) v_of_rho : 0.09s CPU 0.08s WALL ( 14 calls) v_h : 0.00s CPU 0.01s WALL ( 14 calls) v_xc : 0.08s CPU 0.08s WALL ( 14 calls) newd : 1.75s CPU 1.79s WALL ( 14 calls) mix_rho : 0.09s CPU 0.09s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.29s WALL ( 324 calls) cegterg : 44.26s CPU 44.64s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.72s CPU 0.74s WALL ( 156 calls) addusdens : 1.25s CPU 1.26s WALL ( 13 calls) Called by *egterg: h_psi : 31.02s CPU 31.34s WALL ( 694 calls) s_psi : 1.96s CPU 1.93s WALL ( 694 calls) g_psi : 0.04s CPU 0.09s WALL ( 526 calls) cdiaghg : 5.74s CPU 5.82s WALL ( 682 calls) cegterg:over : 2.11s CPU 2.08s WALL ( 526 calls) cegterg:upda : 2.04s CPU 2.00s WALL ( 526 calls) cegterg:last : 0.66s CPU 0.66s WALL ( 156 calls) cdiaghg:chol : 0.30s CPU 0.35s WALL ( 682 calls) cdiaghg:inve : 0.24s CPU 0.22s WALL ( 682 calls) cdiaghg:para : 0.37s CPU 0.39s WALL ( 1364 calls) Called by h_psi: h_psi:vloc : 26.36s CPU 26.69s WALL ( 694 calls) h_psi:vnl : 4.54s CPU 4.50s WALL ( 694 calls) add_vuspsi : 2.36s CPU 2.39s WALL ( 694 calls) General routines calbec : 2.95s CPU 2.86s WALL ( 850 calls) fft : 0.11s CPU 0.11s WALL ( 262 calls) fftw : 29.70s CPU 30.13s WALL ( 137252 calls) Parallel routines fft_scatter : 8.75s CPU 9.01s WALL ( 137514 calls) PWSCF : 1m 3.99s CPU 1m 7.08s WALL This run was terminated on: 20:49: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=