Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:34:34 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 25 7 5437 1345 207 Max 64 26 8 5444 1373 218 Sum 2275 913 253 195783 48873 7495 bravais-lattice index = 14 lattice parameter (alat) = 8.8451 a.u. unit-cell volume = 1328.3677 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 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)= 8.845051 celldm(2)= 1.000000 celldm(3)= 2.216596 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.216596 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.451142 ) PseudoPot. # 1 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd 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 1279 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 Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. 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 0.1503807), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1503807), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1503807), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1503807), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1503807), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1503807), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1503807), wk = 0.0800000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 195783 G-vectors FFT dimensions: ( 60, 60, 135) Smooth grid: 48873 G-vectors FFT dimensions: ( 40, 40, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 348, 62) NL pseudopotentials 0.54 Mb ( 174, 204) Each V/rho on FFT grid 0.22 Mb ( 14400) Each G-vector array 0.04 Mb ( 5439) G-vector shells 0.02 Mb ( 2560) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.32 Mb ( 348, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 1.76 Mb ( 14400, 8) Initial potential from superposition of free atoms starting charge 51.95365, renormalised to 52.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 43.7 Mb Self-consistent Calculation iteration # 1 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.59E-04, avg # of iterations = 4.2 total cpu time spent up to now is 10.5 secs total energy = -345.84850640 Ry Harris-Foulkes estimate = -345.98806415 Ry estimated scf accuracy < 0.19871660 Ry iteration # 2 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 3.7 total cpu time spent up to now is 13.6 secs total energy = -345.89185124 Ry Harris-Foulkes estimate = -346.01274523 Ry estimated scf accuracy < 0.23225863 Ry iteration # 3 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-04, avg # of iterations = 2.0 total cpu time spent up to now is 16.2 secs total energy = -345.93844195 Ry Harris-Foulkes estimate = -345.93844050 Ry estimated scf accuracy < 0.00142626 Ry iteration # 4 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-06, avg # of iterations = 6.2 total cpu time spent up to now is 20.3 secs total energy = -345.94119638 Ry Harris-Foulkes estimate = -345.94170916 Ry estimated scf accuracy < 0.00138811 Ry iteration # 5 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-06, avg # of iterations = 2.0 total cpu time spent up to now is 22.6 secs total energy = -345.94119968 Ry Harris-Foulkes estimate = -345.94129188 Ry estimated scf accuracy < 0.00023658 Ry iteration # 6 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.55E-07, avg # of iterations = 3.8 total cpu time spent up to now is 25.7 secs total energy = -345.94126150 Ry Harris-Foulkes estimate = -345.94126414 Ry estimated scf accuracy < 0.00000593 Ry iteration # 7 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 3.8 total cpu time spent up to now is 28.8 secs total energy = -345.94126273 Ry Harris-Foulkes estimate = -345.94126632 Ry estimated scf accuracy < 0.00001130 Ry iteration # 8 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-08, avg # of iterations = 3.0 total cpu time spent up to now is 31.6 secs total energy = -345.94126454 Ry Harris-Foulkes estimate = -345.94126456 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-10, avg # of iterations = 4.0 total cpu time spent up to now is 34.7 secs total energy = -345.94126454 Ry Harris-Foulkes estimate = -345.94126458 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 42.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-10, avg # of iterations = 3.0 total cpu time spent up to now is 37.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6095 PWs) bands (ev): -20.3524 -20.3524 -20.3507 -20.3507 -5.5091 -5.5091 -5.0583 -5.0583 -4.9496 -4.9496 -4.7895 -4.7895 -4.2085 -4.2085 -4.1626 -4.1626 -4.1531 -4.1531 -3.7799 -3.7799 0.9375 0.9375 0.9762 0.9762 1.6198 1.6198 1.6709 1.6709 2.0511 2.0511 2.1273 2.1273 3.2794 3.2794 3.3387 3.3387 3.4885 3.4885 3.5502 3.5502 3.6782 3.6782 4.7024 4.7024 6.4443 6.4443 6.6916 6.6916 6.8456 6.8456 7.0119 7.0119 7.0197 7.0197 7.2063 7.2063 9.2841 9.2841 10.4927 10.4928 10.5663 10.5663 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 0.5708 0.5708 0.4278 0.4278 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1504 ( 6076 PWs) bands (ev): -20.3520 -20.3520 -20.3511 -20.3511 -5.4362 -5.4362 -5.2437 -5.2437 -4.8510 -4.8510 -4.8015 -4.8015 -4.1603 -4.1603 -4.1555 -4.1555 -4.0884 -4.0884 -3.8764 -3.8764 0.9472 0.9472 0.9665 0.9665 1.6324 1.6324 1.6580 1.6580 2.0663 2.0663 2.1035 2.1035 3.2940 3.2940 3.3236 3.3236 3.4899 3.4899 3.5046 3.5046 3.9332 3.9332 4.4159 4.4159 6.5660 6.5660 6.6729 6.6729 6.8845 6.8845 6.9674 6.9674 7.0637 7.0637 7.1568 7.1568 9.5047 9.5047 10.1272 10.1272 10.6495 10.6495 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 0.9999 0.9999 0.9722 0.9722 0.0286 0.0286 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 6084 PWs) bands (ev): -20.3494 -20.3494 -20.3478 -20.3478 -5.3589 -5.3589 -5.1543 -5.1543 -4.7917 -4.7917 -4.7836 -4.7836 -4.2008 -4.2008 -4.1957 -4.1957 -4.1175 -4.1175 -3.8627 -3.8627 1.0033 1.0033 1.0320 1.0320 1.6490 1.6490 1.6735 1.6735 2.0495 2.0495 2.0738 2.0738 3.0527 3.0527 3.1445 3.1445 3.4910 3.4910 3.5954 3.5954 4.3235 4.3235 4.7341 4.7341 4.8130 4.8130 5.0185 5.0185 6.2168 6.2168 6.2438 6.2438 8.2098 8.2098 8.5251 8.5251 9.6960 9.6960 9.9691 9.9691 10.3376 10.3376 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1504 ( 6093 PWs) bands (ev): -20.3490 -20.3490 -20.3482 -20.3482 -5.3134 -5.3134 -5.2119 -5.2119 -4.7916 -4.7916 -4.7869 -4.7869 -4.2065 -4.2065 -4.2012 -4.2012 -4.0380 -4.0380 -3.9155 -3.9155 1.0093 1.0093 1.0236 1.0236 1.6540 1.6540 1.6662 1.6662 2.0538 2.0538 2.0658 2.0658 3.0776 3.0776 3.1230 3.1230 3.5123 3.5123 3.5627 3.5627 4.4567 4.4567 4.6703 4.6703 4.8323 4.8323 4.9427 4.9427 6.2224 6.2224 6.2362 6.2362 8.3111 8.3111 8.4704 8.4704 9.4452 9.4452 9.7652 9.7652 10.6097 10.6097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 6108 PWs) bands (ev): -20.3445 -20.3445 -20.3432 -20.3432 -5.2395 -5.2395 -5.1489 -5.1489 -4.6786 -4.6786 -4.5782 -4.5782 -4.2710 -4.2710 -4.1982 -4.1982 -4.1613 -4.1613 -3.8977 -3.8977 1.0663 1.0663 1.2178 1.2178 1.6715 1.6715 1.6880 1.6880 2.0013 2.0013 2.1227 2.1227 2.8942 2.8942 2.9572 2.9572 3.3030 3.3030 3.3966 3.3966 3.6377 3.6377 3.7053 3.7053 5.0688 5.0688 5.2248 5.2248 5.3652 5.3652 5.4835 5.4835 8.3030 8.3030 8.5862 8.5862 8.9244 8.9244 9.8631 9.8631 10.5581 10.5581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1504 ( 6110 PWs) bands (ev): -20.3442 -20.3442 -20.3436 -20.3436 -5.2156 -5.2156 -5.1698 -5.1698 -4.6671 -4.6671 -4.6223 -4.6223 -4.2505 -4.2505 -4.2197 -4.2197 -4.0781 -4.0781 -3.9514 -3.9514 1.1055 1.1055 1.1814 1.1814 1.6746 1.6746 1.6828 1.6828 2.0295 2.0295 2.0898 2.0898 2.9111 2.9111 2.9422 2.9422 3.3261 3.3261 3.3728 3.3728 3.6524 3.6524 3.6857 3.6857 5.1097 5.1097 5.1901 5.1901 5.4050 5.4050 5.4667 5.4667 8.4205 8.4205 8.6446 8.6446 8.8196 8.8196 9.1731 9.1731 11.4253 11.4253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 6099 PWs) bands (ev): -20.3454 -20.3454 -20.3441 -20.3441 -5.2137 -5.2137 -5.1818 -5.1818 -4.7329 -4.7329 -4.6358 -4.6358 -4.2541 -4.2541 -4.2185 -4.2185 -4.0229 -4.0229 -3.9770 -3.9770 1.0280 1.0280 1.1342 1.1342 1.6778 1.6778 1.8129 1.8129 2.0013 2.0013 2.1370 2.1370 2.8556 2.8556 3.0348 3.0348 3.4519 3.4519 3.5452 3.5452 3.8104 3.8104 3.8374 3.8374 4.8386 4.8386 5.0666 5.0666 5.1449 5.1449 5.4483 5.4483 9.0740 9.0740 9.3337 9.3337 9.3831 9.3831 9.6952 9.6952 10.4438 10.4438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1504 ( 6115 PWs) bands (ev): -20.3451 -20.3451 -20.3445 -20.3445 -5.2127 -5.2127 -5.1788 -5.1788 -4.7336 -4.7336 -4.6396 -4.6396 -4.2529 -4.2529 -4.2349 -4.2349 -4.0143 -4.0143 -3.9697 -3.9697 1.0501 1.0501 1.1127 1.1127 1.6762 1.6762 1.8092 1.8092 2.0040 2.0040 2.1357 2.1357 2.8578 2.8578 3.0296 3.0296 3.4706 3.4706 3.5255 3.5255 3.8188 3.8188 3.8351 3.8351 4.8208 4.8208 5.0431 5.0431 5.2390 5.2390 5.4242 5.4242 8.9564 8.9564 9.1071 9.1071 9.4143 9.4143 9.6235 9.6235 10.8248 10.8248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 6113 PWs) bands (ev): -20.3430 -20.3430 -20.3418 -20.3418 -5.2187 -5.2187 -5.1350 -5.1350 -4.6850 -4.6850 -4.4322 -4.4322 -4.3093 -4.3093 -4.2576 -4.2576 -4.1172 -4.1172 -3.9162 -3.9162 1.0775 1.0775 1.2339 1.2339 1.5739 1.5739 1.9601 1.9601 2.0257 2.0257 2.2341 2.2341 2.7622 2.7622 2.8914 2.8914 3.2529 3.2529 3.4116 3.4116 3.5620 3.5620 3.6529 3.6529 4.1122 4.1122 4.3287 4.3287 5.5943 5.5943 5.7360 5.7360 8.5230 8.5230 9.2417 9.2417 9.5534 9.5534 9.8659 9.8659 11.2546 11.2546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1504 ( 6120 PWs) bands (ev): -20.3427 -20.3427 -20.3421 -20.3421 -5.2071 -5.2071 -5.1443 -5.1443 -4.6793 -4.6793 -4.4832 -4.4832 -4.2794 -4.2794 -4.2511 -4.2511 -4.0769 -4.0769 -3.9503 -3.9503 1.0826 1.0826 1.2302 1.2302 1.5739 1.5739 1.9640 1.9640 2.0296 2.0296 2.2244 2.2244 2.7609 2.7609 2.8915 2.8915 3.2949 3.2949 3.3782 3.3782 3.5636 3.5636 3.6501 3.6501 4.1161 4.1161 4.3102 4.3102 5.6063 5.6063 5.7497 5.7497 8.5762 8.5762 8.8630 8.8630 9.7271 9.7271 9.8845 9.8845 11.5348 11.5348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.1504 ( 6093 PWs) bands (ev): -20.3490 -20.3490 -20.3482 -20.3482 -5.3134 -5.3134 -5.2119 -5.2119 -4.7916 -4.7916 -4.7869 -4.7869 -4.2065 -4.2065 -4.2012 -4.2012 -4.0380 -4.0380 -3.9155 -3.9155 1.0093 1.0093 1.0236 1.0236 1.6540 1.6540 1.6662 1.6662 2.0538 2.0538 2.0658 2.0658 3.0776 3.0776 3.1230 3.1230 3.5123 3.5123 3.5627 3.5627 4.4567 4.4567 4.6703 4.6703 4.8323 4.8323 4.9427 4.9427 6.2224 6.2224 6.2362 6.2362 8.3111 8.3111 8.4704 8.4704 9.4452 9.4452 9.7652 9.7652 10.6097 10.6097 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1504 ( 6110 PWs) bands (ev): -20.3442 -20.3442 -20.3436 -20.3436 -5.2156 -5.2156 -5.1698 -5.1698 -4.6671 -4.6671 -4.6223 -4.6223 -4.2505 -4.2505 -4.2197 -4.2197 -4.0781 -4.0781 -3.9514 -3.9514 1.1055 1.1055 1.1814 1.1814 1.6746 1.6746 1.6828 1.6828 2.0295 2.0295 2.0898 2.0898 2.9111 2.9111 2.9422 2.9422 3.3261 3.3261 3.3728 3.3728 3.6524 3.6524 3.6857 3.6857 5.1097 5.1097 5.1901 5.1901 5.4050 5.4050 5.4667 5.4667 8.4205 8.4205 8.6446 8.6446 8.8196 8.8196 9.1731 9.1731 11.4253 11.4253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.0157 ev ! total energy = -345.94126456 Ry Harris-Foulkes estimate = -345.94126456 Ry estimated scf accuracy < 2.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -54.93939163 Ry hartree contribution = 58.58559841 Ry xc contribution = -135.61338151 Ry ewald contribution = -213.97403965 Ry smearing contrib. (-TS) = -0.00005017 Ry convergence has been achieved in 10 iterations Writing output data file RbTeAu.save init_run : 1.37s CPU 1.57s WALL ( 1 calls) electrons : 29.68s CPU 32.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.73s CPU 0.75s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 22.19s CPU 22.53s WALL ( 11 calls) sum_band : 5.21s CPU 6.59s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.10s CPU 0.10s WALL ( 11 calls) newd : 2.20s CPU 3.75s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.09s WALL ( 276 calls) cegterg : 20.84s CPU 21.12s WALL ( 132 calls) Called by sum_band: sum_band:bec : 0.87s CPU 0.87s WALL ( 132 calls) addusdens : 1.68s CPU 3.03s WALL ( 11 calls) Called by *egterg: h_psi : 13.66s CPU 13.82s WALL ( 636 calls) s_psi : 1.10s CPU 1.11s WALL ( 636 calls) g_psi : 0.02s CPU 0.03s WALL ( 492 calls) cdiaghg : 4.42s CPU 4.49s WALL ( 612 calls) cegterg:over : 0.72s CPU 0.78s WALL ( 492 calls) cegterg:upda : 0.68s CPU 0.66s WALL ( 492 calls) cegterg:last : 0.25s CPU 0.26s WALL ( 144 calls) cdiaghg:chol : 0.25s CPU 0.27s WALL ( 612 calls) cdiaghg:inve : 0.20s CPU 0.17s WALL ( 612 calls) cdiaghg:para : 0.28s CPU 0.28s WALL ( 1224 calls) Called by h_psi: h_psi:vloc : 11.25s CPU 11.41s WALL ( 636 calls) h_psi:vnl : 2.36s CPU 2.37s WALL ( 636 calls) add_vuspsi : 1.28s CPU 1.26s WALL ( 636 calls) General routines calbec : 1.42s CPU 1.47s WALL ( 768 calls) fft : 0.28s CPU 0.31s WALL ( 335 calls) ffts : 0.03s CPU 0.02s WALL ( 88 calls) fftw : 11.88s CPU 12.04s WALL ( 113260 calls) interpolate : 0.08s CPU 0.08s WALL ( 88 calls) Parallel routines fft_scatter : 3.93s CPU 4.07s WALL ( 113683 calls) PWSCF : 34.59s CPU 38.86s WALL This run was terminated on: 13:35:13 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=