Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:41:34 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 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 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 Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 17 10 2 1935 892 114 Max 18 11 3 1952 929 151 Sum 1261 745 211 139775 65289 10035 bravais-lattice index = 14 lattice parameter (alat) = 8.3764 a.u. unit-cell volume = 1985.5320 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 259.0000 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)= 8.376399 celldm(2)= 1.000000 celldm(3)= 3.900984 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 3.900984 ) 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 0.256346 ) 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) Y 11.00 88.90590 Y( 1.00) 24 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9504918 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9504918 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -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 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9504918 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9504918 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9504918 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9504918 ) isym = 11 180 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 = 12 180 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9504918 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9504918 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9504918 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.9504918 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9504918 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.9504918 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 10 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 0.0854485), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.0854485), wk = 0.1600000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.0854485), wk = 0.1600000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.0854485), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.0854485), wk = 0.1600000 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 = 0.1600000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.1600000 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 Dense grid: 139775 G-vectors FFT dimensions: ( 45, 45, 180) Smooth grid: 65289 G-vectors FFT dimensions: ( 36, 36, 135) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 260, 76) NL pseudopotentials 0.54 Mb ( 130, 272) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.01 Mb ( 1937) G-vector shells 0.01 Mb ( 977) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.21 Mb ( 260, 304) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.63 Mb ( 272, 2, 76) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 63.94529, renormalised to 64.00000 Starting wfc are 116 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 53.5 Mb Self-consistent Calculation iteration # 1 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.65E-04, avg # of iterations = 3.0 total cpu time spent up to now is 11.0 secs total energy = -400.32908370 Ry Harris-Foulkes estimate = -400.44429583 Ry estimated scf accuracy < 0.20740936 Ry iteration # 2 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 3.6 total cpu time spent up to now is 15.1 secs total energy = -400.37921305 Ry Harris-Foulkes estimate = -400.41420158 Ry estimated scf accuracy < 0.06276331 Ry iteration # 3 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-05, avg # of iterations = 2.5 total cpu time spent up to now is 18.3 secs total energy = -400.39283613 Ry Harris-Foulkes estimate = -400.39459404 Ry estimated scf accuracy < 0.00428169 Ry iteration # 4 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 6.9 total cpu time spent up to now is 24.1 secs total energy = -400.39365902 Ry Harris-Foulkes estimate = -400.39781159 Ry estimated scf accuracy < 0.01302843 Ry iteration # 5 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 5.8 total cpu time spent up to now is 28.8 secs total energy = -400.39528491 Ry Harris-Foulkes estimate = -400.39534705 Ry estimated scf accuracy < 0.00017319 Ry iteration # 6 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-07, avg # of iterations = 3.9 total cpu time spent up to now is 32.4 secs total energy = -400.39532925 Ry Harris-Foulkes estimate = -400.39532832 Ry estimated scf accuracy < 0.00000276 Ry iteration # 7 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-09, avg # of iterations = 4.4 total cpu time spent up to now is 36.9 secs total energy = -400.39533114 Ry Harris-Foulkes estimate = -400.39533102 Ry estimated scf accuracy < 0.00000010 Ry iteration # 8 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 3.4 total cpu time spent up to now is 40.6 secs total energy = -400.39533118 Ry Harris-Foulkes estimate = -400.39533117 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 39.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-11, avg # of iterations = 3.4 total cpu time spent up to now is 44.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8195 PWs) bands (ev): -36.9976 -36.9976 -36.9976 -36.9976 -21.2605 -21.2605 -21.2605 -21.2605 -17.9550 -17.9550 -17.9550 -17.9550 -16.5273 -16.5273 -16.5273 -16.5273 -16.4950 -16.4950 -16.4950 -16.4950 -6.0110 -6.0110 -5.9869 -5.9869 -5.3393 -5.3393 -5.2436 -5.2436 -5.0271 -5.0271 -5.0270 -5.0270 -4.8479 -4.8479 -4.4172 -4.4172 -4.2247 -4.2247 -3.8787 -3.8787 2.3496 2.3496 2.8044 2.8044 4.0216 4.0216 4.0370 4.0370 4.0900 4.0900 4.3750 4.3750 4.3796 4.3796 4.8297 4.8297 5.4283 5.4283 5.6591 5.6591 5.9410 5.9410 5.9671 5.9671 7.5718 7.5718 7.8590 7.8590 7.8607 7.8607 7.8693 7.8693 7.8721 7.8721 8.1473 8.1473 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 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 0.0854 ( 8147 PWs) bands (ev): -36.9976 -36.9976 -36.9976 -36.9976 -21.2605 -21.2605 -21.2605 -21.2605 -17.9550 -17.9550 -17.9550 -17.9550 -16.5273 -16.5273 -16.5273 -16.5273 -16.4950 -16.4950 -16.4950 -16.4950 -6.0050 -6.0050 -5.9930 -5.9930 -5.3221 -5.3221 -5.2765 -5.2765 -5.0270 -5.0270 -5.0270 -5.0270 -4.7618 -4.7618 -4.5730 -4.5730 -4.0835 -4.0835 -3.9347 -3.9347 2.4393 2.4393 2.6584 2.6584 4.0209 4.0209 4.0215 4.0215 4.3242 4.3242 4.3762 4.3762 4.3784 4.3784 4.6849 4.6849 5.4524 5.4524 5.5530 5.5530 5.9474 5.9474 5.9605 5.9605 7.7794 7.7794 7.8597 7.8597 7.8636 7.8636 7.8679 7.8679 7.8789 7.8789 8.0636 8.0636 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 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 0.2309-0.0000 ( 8193 PWs) bands (ev): -36.9967 -36.9967 -36.9966 -36.9966 -21.2548 -21.2548 -21.2548 -21.2548 -17.9612 -17.9612 -17.9612 -17.9612 -16.5304 -16.5304 -16.5304 -16.5304 -16.5090 -16.5090 -16.5090 -16.5090 -6.0096 -6.0096 -6.0022 -6.0022 -5.2904 -5.2904 -5.2484 -5.2484 -5.1122 -5.1122 -5.1070 -5.1070 -4.5631 -4.5631 -4.3372 -4.3372 -4.1334 -4.1334 -3.9398 -3.9398 2.6836 2.6836 2.9488 2.9488 3.3330 3.3330 3.5709 3.5709 4.1259 4.1259 4.2331 4.2331 4.2706 4.2706 4.3363 4.3363 4.8274 4.8274 5.0619 5.0619 5.2820 5.2820 5.4530 5.4530 7.4328 7.4328 7.6223 7.6223 8.0796 8.0796 8.4068 8.4068 8.4404 8.4404 8.5626 8.5626 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 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 0.2309 0.0854 ( 8172 PWs) bands (ev): -36.9966 -36.9966 -36.9966 -36.9966 -21.2548 -21.2548 -21.2548 -21.2548 -17.9612 -17.9612 -17.9612 -17.9612 -16.5304 -16.5304 -16.5304 -16.5304 -16.5090 -16.5090 -16.5090 -16.5090 -6.0078 -6.0078 -6.0041 -6.0041 -5.2811 -5.2811 -5.2602 -5.2602 -5.1104 -5.1104 -5.1079 -5.1079 -4.5201 -4.5201 -4.4159 -4.4159 -4.0620 -4.0620 -3.9738 -3.9738 2.7346 2.7346 2.8605 2.8605 3.4109 3.4109 3.5226 3.5226 4.1540 4.1540 4.2047 4.2047 4.2898 4.2898 4.3198 4.3198 4.8970 4.8970 5.0157 5.0157 5.3094 5.3094 5.3921 5.3921 7.4774 7.4774 7.5674 7.5674 8.2064 8.2064 8.4037 8.4037 8.4283 8.4283 8.4606 8.4606 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 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 0.4619-0.0000 ( 8156 PWs) bands (ev): -36.9950 -36.9950 -36.9950 -36.9950 -21.2456 -21.2456 -21.2456 -21.2456 -17.9715 -17.9715 -17.9715 -17.9715 -16.5493 -16.5493 -16.5493 -16.5493 -16.5169 -16.5169 -16.5169 -16.5169 -6.0494 -6.0494 -6.0481 -6.0481 -5.2824 -5.2824 -5.2774 -5.2774 -5.1062 -5.1062 -5.1025 -5.1025 -4.1798 -4.1798 -4.1423 -4.1423 -4.0368 -4.0368 -4.0033 -4.0033 2.4154 2.4154 2.5710 2.5710 3.0863 3.0863 3.1368 3.1368 3.7342 3.7342 3.8579 3.8579 4.1959 4.1959 4.3109 4.3109 4.4086 4.4086 4.5238 4.5238 4.8546 4.8546 4.9895 4.9895 6.9541 6.9541 7.2471 7.2471 8.8736 8.8736 8.9349 8.9349 8.9682 8.9682 8.9985 8.9985 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 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 0.4619 0.0854 ( 8174 PWs) bands (ev): -36.9950 -36.9950 -36.9950 -36.9950 -21.2456 -21.2456 -21.2456 -21.2456 -17.9715 -17.9715 -17.9715 -17.9715 -16.5493 -16.5493 -16.5493 -16.5493 -16.5169 -16.5169 -16.5169 -16.5169 -6.0491 -6.0491 -6.0484 -6.0484 -5.2812 -5.2812 -5.2787 -5.2787 -5.1053 -5.1053 -5.1034 -5.1034 -4.1719 -4.1719 -4.1536 -4.1536 -4.0266 -4.0266 -4.0102 -4.0102 2.4499 2.4499 2.5270 2.5270 3.1003 3.1003 3.1249 3.1249 3.7687 3.7687 3.8293 3.8293 4.2343 4.2343 4.2921 4.2921 4.4279 4.4279 4.4885 4.4885 4.8828 4.8828 4.9496 4.9496 7.0293 7.0293 7.1749 7.1749 8.8989 8.8989 8.9304 8.9304 8.9685 8.9685 8.9840 8.9840 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 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 0.3464-0.0000 ( 8136 PWs) bands (ev): -36.9953 -36.9953 -36.9953 -36.9953 -21.2473 -21.2473 -21.2473 -21.2473 -17.9694 -17.9694 -17.9694 -17.9694 -16.5406 -16.5406 -16.5406 -16.5406 -16.5207 -16.5207 -16.5207 -16.5207 -6.0472 -6.0472 -6.0204 -6.0204 -5.2819 -5.2819 -5.2391 -5.2391 -5.1429 -5.1429 -5.1305 -5.1305 -4.2222 -4.2222 -4.1944 -4.1944 -4.0400 -4.0400 -4.0238 -4.0238 2.8910 2.8910 2.9121 2.9121 3.0258 3.0258 3.1865 3.1865 3.6604 3.6604 3.8381 3.8381 4.0666 4.0666 4.1519 4.1519 4.3513 4.3513 4.3934 4.3934 4.7881 4.7881 4.9273 4.9273 7.8361 7.8361 7.8905 7.8905 8.0433 8.0433 8.3112 8.3112 8.9489 8.9489 9.0733 9.0733 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 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 0.3464 0.0854 ( 8154 PWs) bands (ev): -36.9953 -36.9953 -36.9953 -36.9953 -21.2473 -21.2473 -21.2473 -21.2473 -17.9694 -17.9694 -17.9694 -17.9694 -16.5406 -16.5406 -16.5406 -16.5406 -16.5207 -16.5207 -16.5207 -16.5207 -6.0472 -6.0472 -6.0204 -6.0204 -5.2820 -5.2820 -5.2390 -5.2390 -5.1420 -5.1420 -5.1315 -5.1315 -4.2189 -4.2189 -4.1983 -4.1983 -4.0376 -4.0376 -4.0257 -4.0257 2.8961 2.8961 2.9067 2.9067 3.0532 3.0532 3.1426 3.1426 3.7154 3.7154 3.8025 3.8025 4.0815 4.0815 4.1327 4.1327 4.3562 4.3562 4.3835 4.3835 4.8257 4.8257 4.8946 4.8946 7.8769 7.8769 7.9300 7.9300 8.0377 8.0377 8.1871 8.1871 9.0060 9.0060 9.0526 9.0526 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 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 0.5774-0.0000 ( 8168 PWs) bands (ev): -36.9945 -36.9945 -36.9945 -36.9945 -21.2427 -21.2427 -21.2427 -21.2427 -17.9745 -17.9745 -17.9745 -17.9745 -16.5495 -16.5495 -16.5495 -16.5495 -16.5252 -16.5252 -16.5252 -16.5252 -6.0780 -6.0780 -6.0339 -6.0339 -5.3368 -5.3368 -5.2386 -5.2386 -5.1191 -5.1191 -5.0976 -5.0976 -4.1172 -4.1172 -4.0591 -4.0591 -4.0156 -4.0156 -3.9575 -3.9575 2.5278 2.5278 2.6231 2.6231 3.0772 3.0772 3.1600 3.1600 3.6645 3.6645 3.7018 3.7018 3.9905 3.9905 4.0751 4.0751 4.1298 4.1298 4.2078 4.2078 4.3983 4.3983 4.4751 4.4751 7.6293 7.6293 7.9133 7.9133 8.7398 8.7398 8.7801 8.7801 8.8386 8.8386 8.9271 8.9271 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 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 0.5774 0.0854 ( 8161 PWs) bands (ev): -36.9945 -36.9945 -36.9945 -36.9945 -21.2427 -21.2427 -21.2427 -21.2427 -17.9745 -17.9745 -17.9745 -17.9745 -16.5495 -16.5495 -16.5495 -16.5495 -16.5252 -16.5252 -16.5252 -16.5252 -6.0780 -6.0780 -6.0339 -6.0339 -5.3368 -5.3368 -5.2386 -5.2386 -5.1191 -5.1191 -5.0976 -5.0976 -4.1078 -4.1078 -4.0797 -4.0797 -3.9978 -3.9978 -3.9640 -3.9640 2.5460 2.5460 2.6004 2.6004 3.0910 3.0910 3.1492 3.1492 3.6647 3.6647 3.6960 3.6960 4.0079 4.0079 4.0595 4.0595 4.1566 4.1566 4.2019 4.2019 4.4081 4.4081 4.4472 4.4472 7.6969 7.6969 7.8390 7.8390 8.7418 8.7418 8.7717 8.7717 8.8624 8.8624 8.9119 8.9119 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 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 6.5781 ev ! total energy = -400.39533118 Ry Harris-Foulkes estimate = -400.39533118 Ry estimated scf accuracy < 2.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -92.20841195 Ry hartree contribution = 65.94318492 Ry xc contribution = -141.18306268 Ry ewald contribution = -232.94704147 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file RbYTe2.save init_run : 1.71s CPU 1.82s WALL ( 1 calls) electrons : 38.56s CPU 39.06s WALL ( 1 calls) Called by init_run: wfcinit : 1.33s CPU 1.36s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 32.10s CPU 32.47s WALL ( 10 calls) sum_band : 5.05s CPU 5.11s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.32s CPU 1.35s WALL ( 10 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.06s WALL ( 210 calls) cegterg : 31.10s CPU 31.39s WALL ( 100 calls) Called by sum_band: sum_band:bec : 0.88s CPU 0.89s WALL ( 100 calls) addusdens : 0.80s CPU 0.81s WALL ( 10 calls) Called by *egterg: h_psi : 17.31s CPU 17.56s WALL ( 503 calls) s_psi : 1.74s CPU 1.73s WALL ( 503 calls) g_psi : 0.01s CPU 0.02s WALL ( 393 calls) cdiaghg : 10.56s CPU 10.52s WALL ( 483 calls) cegterg:over : 1.22s CPU 1.21s WALL ( 393 calls) cegterg:upda : 0.62s CPU 0.66s WALL ( 393 calls) cegterg:last : 0.19s CPU 0.22s WALL ( 100 calls) cdiaghg:chol : 0.42s CPU 0.41s WALL ( 483 calls) cdiaghg:inve : 0.27s CPU 0.29s WALL ( 483 calls) cdiaghg:para : 0.70s CPU 0.65s WALL ( 966 calls) Called by h_psi: h_psi:vloc : 14.53s CPU 14.81s WALL ( 503 calls) h_psi:vnl : 2.72s CPU 2.73s WALL ( 503 calls) add_vuspsi : 1.46s CPU 1.44s WALL ( 503 calls) General routines calbec : 1.70s CPU 1.72s WALL ( 603 calls) fft : 0.20s CPU 0.22s WALL ( 304 calls) ffts : 0.03s CPU 0.03s WALL ( 80 calls) fftw : 16.64s CPU 16.93s WALL ( 103520 calls) interpolate : 0.08s CPU 0.08s WALL ( 80 calls) Parallel routines fft_scatter : 12.44s CPU 12.73s WALL ( 103904 calls) PWSCF : 45.00s CPU 46.76s WALL This run was terminated on: 8:42:20 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=